diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index bb0bd2567009fd7e0550ef5df69974cdb2c1ac15..10487375f95757e7e2ddf9f0530585438932efd6 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -109,7 +109,7 @@ it gives quick access to documentation for all LAMMPS commands.
:caption: User Documentation
:name: userdoc
:includehidden:
-
+
Section_intro
Section_start
Section_commands
@@ -144,7 +144,7 @@ Indices and tables
* :ref:`genindex`
* :ref:`search`
-
+
END_RST -->
<!-- HTML_ONLY -->
diff --git a/doc/src/Section_accelerate.txt b/doc/src/Section_accelerate.txt
index fcdcb2d41c579e58bbd1860ee5753e1b8f6b6b21..64b80c1a55b71ebdf0de29e845b110107fb21d7e 100644
--- a/doc/src/Section_accelerate.txt
+++ b/doc/src/Section_accelerate.txt
@@ -117,7 +117,7 @@ PPPM. However, 2-FFT PPPM also requires a slightly larger mesh size to
achieve the same accuracy as 4-FFT PPPM. For problems where the FFT
cost is the performance bottleneck (typically large problems running
on many processors), 2-FFT PPPM may be faster than 4-FFT PPPM.
-
+
Staggered PPPM performs calculations using two different meshes, one
shifted slightly with respect to the other. This can reduce force
aliasing errors and increase the accuracy of the method, but also
diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index 8f36c3c98a4a9098545cb88d86e01e7671b1d7d5..3a6de833fe90e99b3291cff83e52d64061320cc9 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -37,14 +37,14 @@ simulation with all the settings. Rather, the input script is read
one line at a time and each command takes effect when it is read.
Thus this sequence of commands:
-timestep 0.5
-run 100
+timestep 0.5
+run 100
run 100 :pre
does something different than this sequence:
-run 100
-timestep 0.5
+run 100
+timestep 0.5
run 100 :pre
In the first case, the specified timestep (0.5 fmsec) is used for two
@@ -97,7 +97,7 @@ single leading "#" will comment out the entire command.
(3) The line is searched repeatedly for $ characters, which indicate
variables that are replaced with a text string. See an exception in
-(6).
+(6).
If the $ is followed by curly brackets, then the variable name is the
text inside the curly brackets. If no curly brackets follow the $,
@@ -123,7 +123,7 @@ variable X equal (xlo+xhi)/2+sqrt(v_area)
region 1 block $X 2 INF INF EDGE EDGE
variable X delete :pre
-can be replaced by
+can be replaced by
region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE :pre
diff --git a/doc/src/Section_errors.txt b/doc/src/Section_errors.txt
index 1b72f7003f33ff8d30532003fd6aa76bd3b8ffdd..c7ea5844b56e394e4774febe1a4ff8a522f16c38 100644
--- a/doc/src/Section_errors.txt
+++ b/doc/src/Section_errors.txt
@@ -159,7 +159,7 @@ As a last resort, you can send an email directly to the
These are two alphabetic lists of the "ERROR"_#error and
"WARNING"_#warn messages LAMMPS prints out and the reason why. If the
explanation here is not sufficient, the documentation for the
-offending command may help.
+offending command may help.
Error and warning messages also list the source file and line number
where the error was generated. For example, this message
diff --git a/doc/src/Section_example.txt b/doc/src/Section_example.txt
index d96f78fa36e657915654e7a404614954d1b29076..b84c52edb809dca21df40bdd05b628a9e9cf3a8c 100644
--- a/doc/src/Section_example.txt
+++ b/doc/src/Section_example.txt
@@ -120,7 +120,7 @@ browser.
Uppercase directories :h4
ASPHERE: various aspherical particle models, using ellipsoids, rigid bodies, line/triangle particles, etc
-COUPLE: examples of how to use LAMMPS as a library
+COUPLE: examples of how to use LAMMPS as a library
DIFFUSE: compute diffusion coefficients via several methods
ELASTIC: compute elastic constants at zero temperature
ELASTIC_T: compute elastic constants at finite temperature
diff --git a/doc/src/Section_history.txt b/doc/src/Section_history.txt
index a73be9c3b66dd46754d868efeef3146fca0195e3..cae765f50495cd85ac550f2797642fa76915e027 100644
--- a/doc/src/Section_history.txt
+++ b/doc/src/Section_history.txt
@@ -37,7 +37,7 @@ pitfalls or alternatives.
Please see some of the closed issues for examples of how to
suggest code enhancements, submit proposed changes, or report
-elated issues and how they are resoved.
+elated issues and how they are resoved.
As an alternative to using GitHub, you may e-mail the
"core developers"_http://lammps.sandia.gov/authors.html or send
@@ -71,7 +71,7 @@ a parallel framework similar to LAMMPS. Most notably, these have
included many-body potentials - Stillinger-Weber, Tersoff, ReaxFF -
and the associated charge-equilibration routines needed for ReaxFF.
-The "History link"_http://lammps.sandia.gov/history.html on the
+The "History link"_http://lammps.sandia.gov/history.html on the
LAMMPS WWW page gives a timeline of features added to the
C++ open-source version of LAMMPS over the last several years.
@@ -80,7 +80,7 @@ site"_lws, except for Warp & GranFlow which were primarily used
internally. A brief listing of their features is given here.
LAMMPS 2001
-
+
F90 + MPI
dynamic memory
spatial-decomposition parallelism
@@ -96,7 +96,7 @@ LAMMPS 2001
user-defined diagnostics :ul
LAMMPS 99
-
+
F77 + MPI
static memory allocation
spatial-decomposition parallelism
diff --git a/doc/src/Section_howto.txt b/doc/src/Section_howto.txt
index d128c5e258bb71b8b44d21517ce3b0f94db9fd50..5ad1de31b3c97d94678d344c436763114492720b 100644
--- a/doc/src/Section_howto.txt
+++ b/doc/src/Section_howto.txt
@@ -4,7 +4,7 @@
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
-:line
+:line
6. How-to discussions :h3
@@ -522,7 +522,7 @@ H mass = 1.008
O charge = -1.040
H charge = 0.520
r0 of OH bond = 0.9572
-theta of HOH angle = 104.52
+theta of HOH angle = 104.52
OM distance = 0.15
LJ epsilon of O-O = 0.1550
LJ sigma of O-O = 3.1536
@@ -629,7 +629,7 @@ the SPC and SPC/E models.
Wikipedia also has a nice article on "water
models"_http://en.wikipedia.org/wiki/Water_model.
-:line
+:line
6.10 Coupling LAMMPS to other codes :link(howto_10),h4
@@ -729,7 +729,7 @@ LAMMPS and half to the other code and run both codes simultaneously
before syncing them up periodically. Or it might instantiate multiple
instances of LAMMPS to perform different calculations.
-:line
+:line
6.11 Visualizing LAMMPS snapshots :link(howto_11),h4
@@ -832,7 +832,7 @@ rotation of [A], [B], and [C] and can be computed as follows:
where A = | [A] | indicates the scalar length of [A]. The hat symbol (^)
indicates the corresponding unit vector. {beta} and {gamma} are angles
-between the vectors described below. Note that by construction,
+between the vectors described below. Note that by construction,
[a], [b], and [c] have strictly positive x, y, and z components, respectively.
If it should happen that
[A], [B], and [C] form a left-handed basis, then the above equations
@@ -841,17 +841,17 @@ to first apply an inversion. This can be achieved
by interchanging two basis vectors or by changing the sign of one of them.
For consistency, the same rotation/inversion applied to the basis vectors
-must also be applied to atom positions, velocities,
+must also be applied to atom positions, velocities,
and any other vector quantities.
-This can be conveniently achieved by first converting to
+This can be conveniently achieved by first converting to
fractional coordinates in the
old basis and then converting to distance coordinates in the new basis.
The transformation is given by the following equation:
:c,image(Eqs/rotate.jpg)
-where {V} is the volume of the box, [X] is the original vector quantity and
-[x] is the vector in the LAMMPS basis.
+where {V} is the volume of the box, [X] is the original vector quantity and
+[x] is the vector in the LAMMPS basis.
There is no requirement that a triclinic box be periodic in any
dimension, though it typically should be in at least the 2nd dimension
@@ -938,17 +938,17 @@ defined above. The relationship between these 6 quantities
(a,b,c,alpha,beta,gamma) and the LAMMPS box sizes (lx,ly,lz) =
(xhi-xlo,yhi-ylo,zhi-zlo) and tilt factors (xy,xz,yz) is as follows:
-:c,image(Eqs/box.jpg)
+:c,image(Eqs/box.jpg)
The inverse relationship can be written as follows:
-:c,image(Eqs/box_inverse.jpg)
+:c,image(Eqs/box_inverse.jpg)
-The values of {a}, {b}, {c} , {alpha}, {beta} , and {gamma} can be printed
-out or accessed by computes using the
-"thermo_style custom"_thermo_style.html keywords
+The values of {a}, {b}, {c} , {alpha}, {beta} , and {gamma} can be printed
+out or accessed by computes using the
+"thermo_style custom"_thermo_style.html keywords
{cella}, {cellb}, {cellc}, {cellalpha}, {cellbeta}, {cellgamma},
-respectively.
+respectively.
As discussed on the "dump"_dump.html command doc page, when the BOX
BOUNDS for a snapshot is written to a dump file for a triclinic box,
@@ -2130,7 +2130,7 @@ but uses the Einstein formulation, analogous to the Einstein
mean-square-displacement formulation for self-diffusivity. The
time-integrated momentum fluxes play the role of Cartesian
coordinates, whose mean-square displacement increases linearly
-with time at sufficiently long times.
+with time at sufficiently long times.
:line
@@ -2510,8 +2510,8 @@ the electrostatic environment inducing polarizability.
Technically, shells are attached to the cores by a spring force f =
k*r where k is a parametrized spring constant and r is the distance
between the core and the shell. The charges of the core and the shell
-add up to the ion charge, thus q(ion) = q(core) + q(shell). This
-setup introduces the ion polarizability (alpha) given by
+add up to the ion charge, thus q(ion) = q(core) + q(shell). This
+setup introduces the ion polarizability (alpha) given by
alpha = q(shell)^2 / k. In a
similar fashion the mass of the ion is distributed on the core and the
shell with the core having the larger mass.
@@ -2526,7 +2526,7 @@ for NaCl, as found in examples/coreshell, has this format:
432 atoms # core and shell atoms
216 bonds # number of core/shell springs :pre
-4 atom types # 2 cores and 2 shells for Na and Cl
+4 atom types # 2 cores and 2 shells for Na and Cl
2 bond types :pre
0.0 24.09597 xlo xhi
@@ -2545,19 +2545,19 @@ Atoms :pre
1 1 2 1.5005 0.00000000 0.00000000 0.00000000 # core of core/shell pair 1
2 1 4 -2.5005 0.00000000 0.00000000 0.00000000 # shell of core/shell pair 1
3 2 1 1.5056 4.01599500 4.01599500 4.01599500 # core of core/shell pair 2
-4 2 3 -0.5056 4.01599500 4.01599500 4.01599500 # shell of core/shell pair 2
+4 2 3 -0.5056 4.01599500 4.01599500 4.01599500 # shell of core/shell pair 2
(...) :pre
Bonds # Bond topology for spring forces :pre
1 2 1 2 # spring for core/shell pair 1
-2 2 3 4 # spring for core/shell pair 2
+2 2 3 4 # spring for core/shell pair 2
(...) :pre
Non-Coulombic (e.g. Lennard-Jones) pairwise interactions are only
defined between the shells. Coulombic interactions are defined
between all cores and shells. If desired, additional bonds can be
-specified between cores.
+specified between cores.
The "special_bonds"_special_bonds.html command should be used to
turn-off the Coulombic interaction within core/shell pairs, since that
@@ -2620,7 +2620,7 @@ Note that to perform thermostatting using this definition of
temperature, the "fix modify temp"_fix_modify.html command should be
used to assign the compute to the thermostat fix. Likewise the
"thermo_modify temp"_thermo_modify.html command can be used to make
-this temperature be output for the overall system.
+this temperature be output for the overall system.
For the NaCl example, this can be done as follows:
@@ -2632,13 +2632,13 @@ fix thermostatequ all nve # integrator as needed f
fix_modify thermoberendsen temp CSequ
thermo_modify temp CSequ # output of center-of-mass derived temperature :pre
-If "compute temp/cs"_compute_temp_cs.html is used, the decoupled
-relative motion of the core and the shell should in theory be
+If "compute temp/cs"_compute_temp_cs.html is used, the decoupled
+relative motion of the core and the shell should in theory be
stable. However numerical fluctuation can introduce a small
momentum to the system, which is noticable over long trajectories.
-Therefore it is recomendable to use the "fix
-momentum"_fix_momentum.html command in combination with "compute
-temp/cs"_compute_temp_cs.html when equilibrating the system to
+Therefore it is recomendable to use the "fix
+momentum"_fix_momentum.html command in combination with "compute
+temp/cs"_compute_temp_cs.html when equilibrating the system to
prevent any drift.
When intializing the velocities of a system with core/shell pairs, it
@@ -2661,17 +2661,17 @@ to the electrostatic environment. This fast movement also limits the
timestep size that can be used.
The primary literature of the adiabatic core/shell model suggests that
-the fast relative motion of the core/shell pairs only allows negligible
+the fast relative motion of the core/shell pairs only allows negligible
energy transfer to the environment. Therefore it is not intended to
decouple the core/shell degree of freedom from the physical system
during production runs. In other words, the "compute
temp/cs"_compute_temp_cs.html command should not be used during
-production runs and is only required during equilibration. This way one
-is consistent with literature (based on the code packages DL_POLY or
+production runs and is only required during equilibration. This way one
+is consistent with literature (based on the code packages DL_POLY or
GULP for instance).
-The mentioned energy transfer will typically lead to a a small drift
-in total energy over time. This internal energy can be monitored
+The mentioned energy transfer will typically lead to a a small drift
+in total energy over time. This internal energy can be monitored
using the "compute chunk/atom"_compute_chunk_atom.html and "compute
temp/chunk"_compute_temp_chunk.html commands. The internal kinetic
energies of each core/shell pair can then be summed using the sum()
@@ -2702,14 +2702,14 @@ The additional section in the date file would be formatted like this:
CS-Info # header of additional section :pre
-1 1 # column 1 = atom ID, column 2 = core/shell ID
-2 1
-3 2
-4 2
-5 3
-6 3
-7 4
-8 4
+1 1 # column 1 = atom ID, column 2 = core/shell ID
+2 1
+3 2
+4 2
+5 3
+6 3
+7 4
+8 4
(...) :pre
:line
diff --git a/doc/src/Section_intro.txt b/doc/src/Section_intro.txt
index 848e5155c752a973a73e6b78d044c58094bb4834..8a62ab27f6cc1e77062bbe2a3705b24379327369 100644
--- a/doc/src/Section_intro.txt
+++ b/doc/src/Section_intro.txt
@@ -181,7 +181,7 @@ Atom creation :h5
displace atoms :ul
Ensembles, constraints, and boundary conditions :h5
-("fix"_fix.html command)
+("fix"_fix.html command)
2d or 3d systems
orthogonal or non-orthogonal (triclinic symmetry) simulation domains
@@ -199,7 +199,7 @@ Ensembles, constraints, and boundary conditions :h5
variety of additional boundary conditions and constraints :ul
Integrators :h5
-("run"_run.html, "run_style"_run_style.html, "minimize"_minimize.html commands)
+("run"_run.html, "run_style"_run_style.html, "minimize"_minimize.html commands)
velocity-Verlet integrator
Brownian dynamics
@@ -213,7 +213,7 @@ Diagnostics :h5
see the various flavors of the "fix"_fix.html and "compute"_compute.html commands :ul
Output :h5
-("dump"_dump.html, "restart"_restart.html commands)
+("dump"_dump.html, "restart"_restart.html commands)
log file of thermodynamic info
text dump files of atom coords, velocities, other per-atom quantities
diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt
index 365cc70a022111899c748a4e029f668596cd2c29..27ab64d50bf0544ef74d31b6e69b4642285abc93 100644
--- a/doc/src/Section_packages.txt
+++ b/doc/src/Section_packages.txt
@@ -182,7 +182,7 @@ Supporting info: "atom_style body"_atom_style.html, "body"_body.html,
"pair_style body"_pair_body.html, examples/body
:line
-
+
CLASS2 package :link(CLASS2),h5
Contents: Bond, angle, dihedral, improper, and pair styles for the
@@ -206,9 +206,9 @@ Supporting info: "bond_style class2"_bond_class2.html, "angle_style
class2"_angle_class2.html, "dihedral_style
class2"_dihedral_class2.html, "improper_style
class2"_improper_class2.html, "pair_style lj/class2"_pair_class2.html
-
+
:line
-
+
COLLOID package :link(COLLOID),h5
Contents: Support for coarse-grained colloidal particles. Wall fix
@@ -239,9 +239,9 @@ lubricate"_pair_lubricate.html, "pair_style
lubricateU"_pair_lubricateU.html, examples/colloid, examples/srd
:line
-
+
COMPRESS package :link(COMPRESS),h5
-
+
Contents: Support for compressed output of dump files via the zlib
compression library, using dump styles with a "gz" in their style
name.
@@ -271,7 +271,7 @@ atom/gz"_dump.html, "dump cfg/gz"_dump.html, "dump
custom/gz"_dump.html, "dump xyz/gz"_dump.html
:line
-
+
CORESHELL package :link(CORESHELL),h5
Contents: Compute and pair styles that implement the adiabatic
@@ -302,7 +302,7 @@ buck/coul/long/cs"_pair_cs.html, pair_style
lj/cut/coul/long/cs"_pair_lj.html, examples/coreshell
:line
-
+
DIPOLE package :link(DIPOLE),h5
Contents: An atom style and several pair styles to support point
@@ -326,9 +326,9 @@ Supporting info: "atom_style dipole"_atom_style.html, "pair_style
lj/cut/dipole/cut"_pair_dipole.html, "pair_style
lj/cut/dipole/long"_pair_dipole.html, "pair_style
lj/long/dipole/long"_pair_dipole.html, examples/dipole
-
+
:line
-
+
GPU package :link(GPU),h5
Contents: Dozens of pair styles and a version of the PPPM long-range
@@ -385,9 +385,9 @@ Pair Styles section of "Section 3.5"_Section_commands.html#cmd_5
for any pair style listed with a (g),
"kspace_style"_kspace_style.html, "package gpu"_package.html,
examples/accelerate, bench/FERMI, bench/KEPLER
-
+
:line
-
+
GRANULAR package :link(GRANULAR),h5
Contents: Fixes and pair styles that support models of finite-size
@@ -412,9 +412,9 @@ Supporting info: "Section 6.6"_Section_howto.html#howto_6, "fix
pour"_fix_pour.html, "fix wall/gran"_fix_wall_gran.html, "pair_style
gran/hooke"_pair_gran.html, "pair_style
gran/hertz/history"_pair_gran.html, examples/pour, bench/in.chute
-
+
:line
-
+
KIM package :link(KIM),h5
Contents: A pair style that interfaces to the Knowledge Base for
@@ -443,9 +443,9 @@ Make.py -p ^kim -a machine :pre
Supporting info: src/KIM/README, lib/kim/README, "pair_style
kim"_pair_kim.html, examples/kim
-
+
:line
-
+
KOKKOS package :link(KOKKOS),h5
Contents: Dozens of atom, pair, bond, angle, dihedral, improper styles
@@ -501,7 +501,7 @@ for any pair style listed with a (k), "package kokkos"_package.html,
examples/accelerate, bench/FERMI, bench/KEPLER
:line
-
+
KSPACE package :link(KSPACE),h5
Contents: A variety of long-range Coulombic solvers, and pair styles
@@ -543,7 +543,7 @@ which have "long" or "msm" in their style name,
examples/peptide, bench/in.rhodo
:line
-
+
MANYBODY package :link(MANYBODY),h5
Contents: A variety of many-body and bond-order potentials. These
@@ -565,14 +565,14 @@ make machine :pre
Make.py -p ^manybody -a machine :pre
-Supporting info:
-
+Supporting info:
+
Examples: Pair Styles section of "Section
3.5"_Section_commands.html#cmd_5, examples/comb, examples/eim,
examples/nb3d, examples/vashishta
:line
-
+
MC package :link(MC),h5
Contents: Several fixes and a pair style that have Monte Carlo (MC) or
@@ -598,9 +598,9 @@ Supporting info: "fix atom/swap"_fix_atom_swap.html, "fix
bond/break"_fix_bond_break.html, "fix
bond/create"_fix_bond_create.html, "fix bond/swap"_fix_bond_swap.html,
"fix gcmc"_fix_gcmc.html, "pair_style dsmc"_pair_dsmc.html
-
+
:line
-
+
MEAM package :link(MEAM),h5
Contents: A pair style for the modified embedded atom (MEAM)
@@ -644,9 +644,9 @@ Make.py -p ^meam -a machine :pre
Supporting info: lib/meam/README, "pair_style meam"_pair_meam.html,
examples/meam
-
+
:line
-
+
MISC package :link(MISC),h5
Contents: A variety of computes, fixes, and pair styles that are not
@@ -670,9 +670,9 @@ Make.py -p ^misc -a machine :pre
Supporting info: "compute ti"_compute_ti.html, "fix
evaporate"_fix_evaporate.html, "fix tmm"_fix_ttm.html, "fix
viscosity"_fix_viscosity.html, examples/misc
-
+
:line
-
+
MOLECULE package :link(MOLECULE),h5
Contents: A large number of atom, pair, bond, angle, dihedral,
@@ -704,7 +704,7 @@ lj/charmm/coul/charmm"_pair_charmm.html,
examples/micelle, examples/peptide, bench/in.chain, bench/in.rhodo
:line
-
+
MPIIO package :link(MPIIO),h5
Contents: Support for parallel output/input of dump and restart files
@@ -729,9 +729,9 @@ Make.py -p ^mpiio -a machine :pre
Supporting info: "dump"_dump.html, "restart"_restart.html,
"write_restart"_write_restart.html, "read_restart"_read_restart.html
-
+
:line
-
+
OPT package :link(OPT),h5
Contents: A handful of pair styles with an "opt" in their style name
@@ -768,7 +768,7 @@ Supporting info: "Section 5.3"_Section_accelerate.html#acc_3,
listed with an (t), examples/accelerate, bench/KEPLER
:line
-
+
PERI package :link(PERI),h5
Contents: Support for the Peridynamics method, a particle-based
@@ -796,9 +796,9 @@ Supporting info:
"doc/PDF/PDLammps_VES.pdf"_PDF/PDLammps_VES.pdf, "atom_style
peri"_atom_style.html, "compute damage/atom"_compute_damage_atom.html,
"pair_style peri/pmb"_pair_peri.html, examples/peri
-
+
:line
-
+
POEMS package :link(POEMS),h5
Contents: A fix that wraps the Parallelizable Open source Efficient
@@ -839,7 +839,7 @@ Supporting info: src/POEMS/README, lib/poems/README,
"fix poems"_fix_poems.html, examples/rigid
:line
-
+
PYTHON package :link(PYTHON),h5
Contents: A "python"_python.html command which allow you to execute
@@ -873,9 +873,9 @@ make machine :pre
Make.py -p ^python -a machine :pre
Supporting info: examples/python
-
+
:line
-
+
QEQ package :link(QEQ),h5
Contents: Several fixes for performing charge equilibration (QEq) via
@@ -897,9 +897,9 @@ make machine :pre
Make.py -p ^qeq -a machine :pre
Supporting info: "fix qeq/*"_fix_qeq.html, examples/qeq
-
+
:line
-
+
REAX package :link(REAX),h5
Contents: A pair style for the ReaxFF potential, a universal reactive
@@ -941,9 +941,9 @@ Make.py -p ^reax -a machine :pre
Supporting info: lib/reax/README, "pair_style reax"_pair_reax.html,
"fix reax/bonds"_fix_reax_bonds.html, examples/reax
-
+
:line
-
+
REPLICA package :link(REPLICA),h5
Contents: A collection of multi-replica methods that are used by
@@ -978,7 +978,7 @@ Supporting info: "Section 6.5"_Section_howto.html#howto_5,
examples/tad
:line
-
+
RIGID package :link(RIGID),h5
Contents: A collection of computes and fixes which enforce rigid
@@ -1005,7 +1005,7 @@ Supporting info: "compute erotate/rigid"_compute_erotate_rigid.html,
rigid/*"_fix_rigid.html, examples/ASPHERE, examples/rigid
:line
-
+
SHOCK package :link(SHOCK),h5
Contents: A small number of fixes useful for running impact
@@ -1028,15 +1028,15 @@ Make.py -p ^shock -a machine :pre
Supporting info: "fix append/atoms"_fix_append_atoms.html, "fix
msst"_fix_msst.html, "fix nphug"_fix_nphug.html, "fix
wall/piston"_fix_wall_piston.html, examples/hugoniostat, examples/msst
-
+
:line
-
+
SNAP package :link(SNAP),h5
Contents: A pair style for the spectral neighbor analysis potential
(SNAP), which is an empirical potential which can be quantum accurate
-when fit to an archive of DFT data. Computes useful for analyzing
-properties of the potential are also included.
+when fit to an archive of DFT data. Computes useful for analyzing
+properties of the potential are also included.
To install via make or Make.py:
@@ -1055,9 +1055,9 @@ Make.py -p ^snap -a machine :pre
Supporting info: "pair snap"_pair_snap.html, "compute
sna/atom"_compute_sna_atom.html, "compute snad/atom"_compute_sna_atom.html,
"compute snav/atom"_compute_sna_atom.html, examples/snap
-
+
:line
-
+
SRD package :link(SRD),h5
Contents: Two fixes which implement the Stochastic Rotation Dynamics
@@ -1080,9 +1080,9 @@ Make.py -p ^srd -a machine :pre
Supporting info: "fix srd"_fix_srd.html, "fix
wall/srd"_fix_wall_srd.html, examples/srd, examples/ASPHERE
-
+
:line
-
+
VORONOI package :link(VORONOI),h5
Contents: A "compute voronoi/atom"_compute_voronoi_atom.html command
@@ -1129,9 +1129,9 @@ Make.py -p ^voronoi -a machine :pre
Supporting info: src/VORONOI/README, lib/voronoi/README, "compute
voronoi/atom"_compute_voronoi_atom.html, examples/voronoi
-
+
:line
-
+
4.2 User packages :h4,link(pkg_2)
The current list of user-contributed packages is as follows:
@@ -1302,7 +1302,7 @@ fix. The COLVARS library itself is written and maintained by Giacomo
Fiorin (ICMS, Temple University, Philadelphia, PA, USA) and Jerome
Henin (LISM, CNRS, Marseille, France). Contact them directly if you
have questions.
-
+
:line
USER-DIFFRACTION package :link(USER-DIFFRACTION),h5
@@ -1380,7 +1380,7 @@ in 2007. See src/USER-EFF/README for more details. There are
auxiliary tools for using this package in tools/eff; see its README
file.
-Supporting info:
+Supporting info:
Author: Andres Jaramillo-Botero at CalTech (ajaramil at
wag.caltech.edu). Contact him directly if you have questions.
@@ -1456,21 +1456,21 @@ LINKFLAGS: add -fopenmp :ul
For Phi mode add the following in addition to the CPU mode flags:
-CCFLAGS: add -DLMP_INTEL_OFFLOAD and
+CCFLAGS: add -DLMP_INTEL_OFFLOAD and
LINKFLAGS: add -offload :ul
And also add this to CCFLAGS:
-offload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\"" :pre
-Examples:
+Examples:
:line
USER-LB package :link(USER-LB),h5
-Supporting info:
-
+Supporting info:
+
This package contains a LAMMPS implementation of a background
Lattice-Boltzmann fluid, which can be used to model MD particles
influenced by hydrodynamic forces.
@@ -1489,8 +1489,8 @@ Examples: examples/USER/lb
USER-MGPT package :link(USER-MGPT),h5
-Supporting info:
-
+Supporting info:
+
This package contains a fast implementation for LAMMPS of
quantum-based MGPT multi-ion potentials. The MGPT or model GPT method
derives from first-principles DFT-based generalized pseudopotential
@@ -1521,8 +1521,8 @@ Examples: examples/USER/mgpt
USER-MISC package :link(USER-MISC),h5
-Supporting info:
-
+Supporting info:
+
The files in this package are a potpourri of (mostly) unrelated
features contributed to LAMMPS by users. Each feature is a single
pair of files (*.cpp and *.h).
@@ -1548,8 +1548,8 @@ Examples: examples/USER/misc
USER-MANIFOLD package :link(USER-MANIFOLD),h5
-Supporting info:
-
+Supporting info:
+
This package contains a dump molfile command which uses molfile
plugins that are bundled with the
"VMD"_http://www.ks.uiuc.edu/Research/vmd molecular visualization and
@@ -1574,8 +1574,8 @@ Contact him directly if you have questions.
USER-MOLFILE package :link(USER-MOLFILE),h5
-Supporting info:
-
+Supporting info:
+
This package contains a dump molfile command which uses molfile
plugins that are bundled with the
"VMD"_http://www.ks.uiuc.edu/Research/vmd molecular visualization and
@@ -1600,12 +1600,12 @@ The person who created this package is Axel Kohlmeyer at Temple U
USER-OMP package :link(USER-OMP),h5
-Supporting info:
-
+Supporting info:
+
This package provides OpenMP multi-threading support and
other optimizations of various LAMMPS pair styles, dihedral
styles, and fix styles.
-
+
See this section of the manual to get started:
"Section 5.3"_Section_accelerate.html#acc_3
@@ -1643,8 +1643,8 @@ Examples: examples/USER/phonon
USER-QMMM package :link(USER-QMMM),h5
-Supporting info:
-
+Supporting info:
+
This package provides a fix qmmm command which allows LAMMPS to be
used in a QM/MM simulation, currently only in combination with pw.x
code from the "Quantum ESPRESSO"_espresso package.
@@ -1667,11 +1667,11 @@ The person who created this package is Axel Kohlmeyer at Temple U
(akohlmey at gmail.com). Contact him directly if you have questions.
:line
-
+
USER-QTB package :link(USER-QTB),h5
-Supporting info:
-
+Supporting info:
+
This package provides a self-consistent quantum treatment of the
vibrational modes in a classical molecular dynamics simulation. By
coupling the MD simulation to a colored thermostat, it introduces zero
@@ -1701,16 +1701,16 @@ Examples: examples/USER/qtb
USER-QUIP package :link(USER-QUIP),h5
-Supporting info:
-
+Supporting info:
+
Examples: examples/USER/quip
:line
USER-REAXC package :link(USER-REAXC),h5
-Supporting info:
-
+Supporting info:
+
This package contains a implementation for LAMMPS of the ReaxFF force
field. ReaxFF uses distance-dependent bond-order functions to
represent the contributions of chemical bonding to the potential
@@ -1748,24 +1748,24 @@ Examples: examples/reax
USER-SMD package :link(USER-SMD),h5
-Supporting info:
-
+Supporting info:
+
This package implements smoothed Mach dynamics (SMD) in
LAMMPS. Currently, the package has the following features:
* Does liquids via traditional Smooth Particle Hydrodynamics (SPH)
-* Also solves solids mechanics problems via a state of the art
+* Also solves solids mechanics problems via a state of the art
stabilized meshless method with hourglass control.
-* Can specify hydrostatic interactions independently from material
+* Can specify hydrostatic interactions independently from material
strength models, i.e. pressure and deviatoric stresses are separated.
-* Many material models available (Johnson-Cook, plasticity with
- hardening, Mie-Grueneisen, Polynomial EOS). Easy to add new
+* Many material models available (Johnson-Cook, plasticity with
+ hardening, Mie-Grueneisen, Polynomial EOS). Easy to add new
material models.
-* Rigid boundary conditions (walls) can be loaded as surface geometries
+* Rigid boundary conditions (walls) can be loaded as surface geometries
from *.STL files.
See the file doc/PDF/SMD_LAMMPS_userguide.pdf to get started.
@@ -1783,8 +1783,8 @@ Examples: examples/USER/smd
USER-SMTBQ package :link(USER-SMTBQ),h5
-Supporting info:
-
+Supporting info:
+
This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
potential for the description of ionocovalent bonds in oxides.
@@ -1806,22 +1806,22 @@ Examples: examples/USER/smtbq
USER-SPH package :link(USER-SPH),h5
-Supporting info:
+Supporting info:
This package implements smoothed particle hydrodynamics (SPH) in
LAMMPS. Currently, the package has the following features:
-* Tait, ideal gas, Lennard-Jones equation of states, full support for
+* Tait, ideal gas, Lennard-Jones equation of states, full support for
complete (i.e. internal-energy dependent) equations of state
* Plain or Monaghans XSPH integration of the equations of motion
* Density continuity or density summation to propagate the density field
-* Commands to set internal energy and density of particles from the
+* Commands to set internal energy and density of particles from the
input script
-* Output commands to access internal energy and density for dumping and
+* Output commands to access internal energy and density for dumping and
thermo output
See the file doc/PDF/SPH_LAMMPS_userguide.pdf to get started.
@@ -1839,7 +1839,7 @@ Examples: examples/USER/sph
USER-TALLY package :link(USER-TALLY),h5
-Supporting info:
+Supporting info:
Examples: examples/USER/tally
diff --git a/doc/src/Section_python.txt b/doc/src/Section_python.txt
index 1475daa945c4bd31f4275661c0a9561b319e48ba..4bfb1fbdb39fb7751c1cd666427f3c5706c8835f 100644
--- a/doc/src/Section_python.txt
+++ b/doc/src/Section_python.txt
@@ -23,7 +23,7 @@ In Python lingo, this is "embedding" Python in LAMMPS.
This section describes how to do both.
11.1 "Overview of running LAMMPS from Python"_#py_1
-11.2 "Overview of using Python from a LAMMPS script"_#py_2
+11.2 "Overview of using Python from a LAMMPS script"_#py_2
11.3 "Building LAMMPS as a shared library"_#py_3
11.4 "Installing the Python wrapper into Python"_#py_4
11.5 "Extending Python with MPI to run in parallel"_#py_5
@@ -503,7 +503,7 @@ one of several ways:
The last command requires that the first line of the script be
something like this:
-#!/usr/local/bin/python
+#!/usr/local/bin/python
#!/usr/local/bin/python -i :pre
where the path points to where you have Python installed, and that you
@@ -724,7 +724,7 @@ lmp.scatter_coords("x",1,3,x) :pre
Alternatively, you can just change values in the vector returned by
gather_atoms("x",1,3), since it is a ctypes vector of doubles.
-:line
+:line
As noted above, these Python class methods correspond one-to-one with
the functions in the LAMMPS library interface in src/library.cpp and
@@ -767,7 +767,7 @@ vizplotgui_tool.py, combination of viz_tool.py and plot.py and gui.py :tb(c=2)
For the viz_tool.py and vizplotgui_tool.py commands, replace "tool"
with "gl" or "atomeye" or "pymol" or "vmd", depending on what
-visualization package you have installed.
+visualization package you have installed.
Note that for GL, you need to be able to run the Pizza.py GL tool,
which is included in the pizza sub-directory. See the "Pizza.py doc
diff --git a/doc/src/Section_start.txt b/doc/src/Section_start.txt
index 9449dbf08dd30496c4d80a37fed85a337263b1dc..4d46ce82ae6132dbe3cc31fcec120a0a5187ee5d 100644
--- a/doc/src/Section_start.txt
+++ b/doc/src/Section_start.txt
@@ -33,7 +33,7 @@ tar -xzvf lammps*.tar.gz :pre
This will create a LAMMPS directory containing two files and several
sub-directories:
-
+
README: text file
LICENSE: the GNU General Public License (GPL)
bench: benchmark problems
@@ -600,10 +600,10 @@ LAMMPS will generate a run-time error. As far as we know, the
settings defined in src/lmptype.h are portable and work on every
current system.
-In all cases, the size of problem that can be run on a per-processor
-basis is limited by 4-byte integer storage to 2^31 atoms per processor
-(about 2 billion). This should not normally be a limitation since such
-a problem would have a huge per-processor memory footprint due to
+In all cases, the size of problem that can be run on a per-processor
+basis is limited by 4-byte integer storage to 2^31 atoms per processor
+(about 2 billion). This should not normally be a limitation since such
+a problem would have a huge per-processor memory footprint due to
neighbor lists and would run very slowly in terms of CPU secs/timestep.
:line
@@ -841,7 +841,7 @@ libpackage.a
Makefile.lammps :pre
The Makefile.lammps file will typically be a copy of one of the
-Makefile.lammps.* files in the library directory.
+Makefile.lammps.* files in the library directory.
Note that you must insure that the settings in Makefile.lammps are
appropriate for your system. If they are not, the LAMMPS build may
@@ -883,7 +883,7 @@ A few packages require specific settings in Makefile.machine, to
either build or use the package effectively. These are the
USER-INTEL, KOKKOS, USER-OMP, and OPT packages, used for accelerating
code performance on CPUs or other hardware, as discussed in "Section
-5.3"_Section_accelerate.html#acc_3.
+5.3"_Section_accelerate.html#acc_3.
A summary of what Makefile.machine changes are needed for each of
these packages is given in "Section 4"_Section_packages.html.
@@ -1199,7 +1199,7 @@ installer package from "here"_http://rpm.lammps.org/windows.html
For running the non-MPI executable, follow these steps:
-Get a command prompt by going to Start->Run... ,
+Get a command prompt by going to Start->Run... ,
then typing "cmd". :ulb,l
Move to the directory where you have your input, e.g. a copy of
@@ -1209,7 +1209,7 @@ At the command prompt, type "lmp_serial -in in.lj", replacing [in.lj]
with the name of your LAMMPS input script. :l
:ule
-For the MPI version, which allows you to run LAMMPS under Windows on
+For the MPI version, which allows you to run LAMMPS under Windows on
multiple processors, follow these steps:
Download and install
@@ -1224,7 +1224,7 @@ For this you need to start a Command Prompt in {Administrator Mode}
installation directory, then into the subdirectory [bin] and execute
[smpd.exe -install]. Exit the command window.
-Get a new, regular command prompt by going to Start->Run... ,
+Get a new, regular command prompt by going to Start->Run... ,
then typing "cmd". :l
Move to the directory where you have your input file
@@ -1488,7 +1488,7 @@ of the manual. World- and universe-style "variables"_variable.html
are useful in this context.
-plog file :pre
-
+
Specify the base name for the partition log files, so partition N
writes log information to file.N. If file is none, then no partition
log files are created. This overrides the filename specified in the
@@ -1499,7 +1499,7 @@ replica_files/log.lammps) If this option is not used the log file for
partition N is log.lammps.N or whatever is specified by the -log
command-line option.
--pscreen file :pre
+-pscreen file :pre
Specify the base name for the partition screen file, so partition N
writes screen information to file.N. If file is none, then no
@@ -1511,7 +1511,7 @@ sub-directory (-pscreen replica_files/screen). If this option is not
used the screen file for partition N is screen.N or whatever is
specified by the -screen command-line option.
--restart restartfile {remap} datafile keyword value ... :pre
+-restart restartfile {remap} datafile keyword value ... :pre
Convert the restart file into a data file and immediately exit. This
is the same operation as if the following 2-line input script were
@@ -1572,7 +1572,7 @@ to
so that the processors in each partition will be
-0 1 2 4 5 6 8 9 10
+0 1 2 4 5 6 8 9 10
3 7 11 :pre
See the "processors" command for how to insure processors from each
@@ -1663,12 +1663,12 @@ invokes the default USER-INTEL settings, as if the command "package
intel 1" were used at the top of your input script. These settings
can be changed by using the "-package intel" command-line switch or
the "package intel"_package.html command in your script. If the
-USER-OMP package is also installed, the hybrid style with "intel omp"
-arguments can be used to make the omp suffix a second choice, if a
-requested style is not available in the USER-INTEL package. It will
-also invoke the default USER-OMP settings, as if the command "package
-omp 0" were used at the top of your input script. These settings can
-be changed by using the "-package omp" command-line switch or the
+USER-OMP package is also installed, the hybrid style with "intel omp"
+arguments can be used to make the omp suffix a second choice, if a
+requested style is not available in the USER-INTEL package. It will
+also invoke the default USER-OMP settings, as if the command "package
+omp 0" were used at the top of your input script. These settings can
+be changed by using the "-package omp" command-line switch or the
"package omp"_package.html command in your script.
For the KOKKOS package, using this command-line switch also invokes
@@ -1833,7 +1833,7 @@ e.g.
Minimization stats:
Stopping criterion = linesearch alpha is zero
- Energy initial, next-to-last, final =
+ Energy initial, next-to-last, final =
-6372.3765206 -8328.46998942 -8328.46998942
Force two-norm initial, final = 1059.36 5.36874
Force max component initial, final = 58.6026 1.46872
diff --git a/doc/src/Section_tools.txt b/doc/src/Section_tools.txt
index 983be30f19791dc6551cd51858d932372c91bbfd..f469390cedad8c225c86dae7725cb4cbad79de11 100644
--- a/doc/src/Section_tools.txt
+++ b/doc/src/Section_tools.txt
@@ -104,7 +104,7 @@ since binary files are not compatible across all platforms.
ch2lmp tool :h4,link(charmm)
The ch2lmp sub-directory contains tools for converting files
-back-and-forth between the CHARMM MD code and LAMMPS.
+back-and-forth between the CHARMM MD code and LAMMPS.
They are intended to make it easy to use CHARMM as a builder and as a
post-processor for LAMMPS. Using charmm2lammps.pl, you can convert a
diff --git a/doc/src/accelerate_intel.txt b/doc/src/accelerate_intel.txt
index 43771e101acf6bbe37131f780a1084e2ceed88a2..cda5a80c4e463b6e7ae1fc44315be0d275ad7477 100644
--- a/doc/src/accelerate_intel.txt
+++ b/doc/src/accelerate_intel.txt
@@ -29,80 +29,80 @@ Bond Styles: fene, harmonic :l
Dihedral Styles: charmm, harmonic, opls :l
Fixes: nve, npt, nvt, nvt/sllod :l
Improper Styles: cvff, harmonic :l
-Pair Styles: buck/coul/cut, buck/coul/long, buck, gayberne,
+Pair Styles: buck/coul/cut, buck/coul/long, buck, gayberne,
charmm/coul/long, lj/cut, lj/cut/coul/long, sw, tersoff :l
K-Space Styles: pppm :l
:ule
[Speed-ups to expect:]
-The speedups will depend on your simulation, the hardware, which
-styles are used, the number of atoms, and the floating-point
-precision mode. Performance improvements are shown compared to
-LAMMPS {without using other acceleration packages} as these are
-under active development (and subject to performance changes). The
+The speedups will depend on your simulation, the hardware, which
+styles are used, the number of atoms, and the floating-point
+precision mode. Performance improvements are shown compared to
+LAMMPS {without using other acceleration packages} as these are
+under active development (and subject to performance changes). The
measurements were performed using the input files available in
-the src/USER-INTEL/TEST directory. These are scalable in size; the
-results given are with 512K particles (524K for Liquid Crystal).
+the src/USER-INTEL/TEST directory. These are scalable in size; the
+results given are with 512K particles (524K for Liquid Crystal).
Most of the simulations are standard LAMMPS benchmarks (indicated
-by the filename extension in parenthesis) with modifications to the
-run length and to add a warmup run (for use with offload
-benchmarks).
+by the filename extension in parenthesis) with modifications to the
+run length and to add a warmup run (for use with offload
+benchmarks).
:c,image(JPG/user_intel.png)
-Results are speedups obtained on Intel Xeon E5-2697v4 processors
-(code-named Broadwell) and Intel Xeon Phi 7250 processors
+Results are speedups obtained on Intel Xeon E5-2697v4 processors
+(code-named Broadwell) and Intel Xeon Phi 7250 processors
(code-named Knights Landing) with "18 Jun 2016" LAMMPS built with
-Intel Parallel Studio 2016 update 3. Results are with 1 MPI task
-per physical core. See {src/USER-INTEL/TEST/README} for the raw
+Intel Parallel Studio 2016 update 3. Results are with 1 MPI task
+per physical core. See {src/USER-INTEL/TEST/README} for the raw
simulation rates and instructions to reproduce.
:line
[Quick Start for Experienced Users:]
-LAMMPS should be built with the USER-INTEL package installed.
+LAMMPS should be built with the USER-INTEL package installed.
Simulations should be run with 1 MPI task per physical {core},
not {hardware thread}.
For Intel Xeon CPUs:
Edit src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi as necessary. :ulb,l
-If using {kspace_style pppm} in the input script, add "neigh_modify binsize 3" and "kspace_modify diff ad" to the input script for better
+If using {kspace_style pppm} in the input script, add "neigh_modify binsize 3" and "kspace_modify diff ad" to the input script for better
performance. :l
"-pk intel 0 omp 2 -sf intel" added to LAMMPS command-line :l
:ule
-For Intel Xeon Phi CPUs for simulations without {kspace_style
+For Intel Xeon Phi CPUs for simulations without {kspace_style
pppm} in the input script :
Edit src/MAKE/OPTIONS/Makefile.knl as necessary. :ulb,l
Runs should be performed using MCDRAM. :l
-"-pk intel 0 omp 2 -sf intel" {or} "-pk intel 0 omp 4 -sf intel"
-should be added to the LAMMPS command-line. Choice for best
+"-pk intel 0 omp 2 -sf intel" {or} "-pk intel 0 omp 4 -sf intel"
+should be added to the LAMMPS command-line. Choice for best
performance will depend on the simulation. :l
:ule
-For Intel Xeon Phi CPUs for simulations with {kspace_style
+For Intel Xeon Phi CPUs for simulations with {kspace_style
pppm} in the input script:
Edit src/MAKE/OPTIONS/Makefile.knl as necessary. :ulb,l
Runs should be performed using MCDRAM. :l
-Add "neigh_modify binsize 3" to the input script for better
+Add "neigh_modify binsize 3" to the input script for better
performance. :l
-Add "kspace_modify diff ad" to the input script for better
+Add "kspace_modify diff ad" to the input script for better
performance. :l
export KMP_AFFINITY=none :l
"-pk intel 0 omp 3 lrt yes -sf intel" or "-pk intel 0 omp 1 lrt yes
--sf intel" added to LAMMPS command-line. Choice for best performance
+-sf intel" added to LAMMPS command-line. Choice for best performance
will depend on the simulation. :l
:ule
-For Intel Xeon Phi coprocessors (Offload):
+For Intel Xeon Phi coprocessors (Offload):
Edit src/MAKE/OPTIONS/Makefile.intel_coprocessor as necessary :ulb,l
-"-pk intel N omp 1" added to command-line where N is the number of
+"-pk intel N omp 1" added to command-line where N is the number of
coprocessors per node. :l
:ule
@@ -111,7 +111,7 @@ coprocessors per node. :l
[Required hardware/software:]
In order to use offload to coprocessors, an Intel Xeon Phi
-coprocessor and an Intel compiler are required. For this, the
+coprocessor and an Intel compiler are required. For this, the
recommended version of the Intel compiler is 14.0.1.106 or
versions 15.0.2.044 and higher.
@@ -133,7 +133,7 @@ slightly lower.
[Notes about Simultaneous Multithreading:]
-Modern CPUs often support Simultaneous Multithreading (SMT). On
+Modern CPUs often support Simultaneous Multithreading (SMT). On
Intel processors, this is called Hyper-Threading (HT) technology.
SMT is hardware support for running multiple threads efficiently on
a single core. {Hardware threads} or {logical cores} are often used
@@ -141,8 +141,8 @@ to refer to the number of threads that are supported in hardware.
For example, the Intel Xeon E5-2697v4 processor is described
as having 36 cores and 72 threads. This means that 36 MPI processes
or OpenMP threads can run simultaneously on separate cores, but that
-up to 72 MPI processes or OpenMP threads can be running on the CPU
-without costly operating system context switches.
+up to 72 MPI processes or OpenMP threads can be running on the CPU
+without costly operating system context switches.
Molecular dynamics simulations will often run faster when making use
of SMT. If a thread becomes stalled, for example because it is
@@ -150,7 +150,7 @@ waiting on data that has not yet arrived from memory, another thread
can start running so that the CPU pipeline is still being used
efficiently. Although benefits can be seen by launching a MPI task
for every hardware thread, for multinode simulations, we recommend
-that OpenMP threads are used for SMT instead, either with the
+that OpenMP threads are used for SMT instead, either with the
USER-INTEL package, "USER-OMP package"_accelerate_omp.html", or
"KOKKOS package"_accelerate_kokkos.html. In the example above, up
to 36X speedups can be observed by using all 36 physical cores with
@@ -158,10 +158,10 @@ LAMMPS. By using all 72 hardware threads, an additional 10-30%
performance gain can be achieved.
The BIOS on many platforms allows SMT to be disabled, however, we do
-not recommend this on modern processors as there is little to no
+not recommend this on modern processors as there is little to no
benefit for any software package in most cases. The operating system
-will report every hardware thread as a separate core allowing one to
-determine the number of hardware threads available. On Linux systems,
+will report every hardware thread as a separate core allowing one to
+determine the number of hardware threads available. On Linux systems,
this information can normally be obtained with:
cat /proc/cpuinfo :pre
@@ -182,21 +182,21 @@ Makefile.intel_cpu_openpmi # Intel Compiler, OpenMPI, No Offload
Makefile.intel_coprocessor # Intel Compiler, Intel MPI, Offload :pre
Makefile.knl is identical to Makefile.intel_cpu_intelmpi except that
-it explicitly specifies that vectorization should be for Intel
-Xeon Phi x200 processors making it easier to cross-compile. For
-users with recent installations of Intel Parallel Studio, the
+it explicitly specifies that vectorization should be for Intel
+Xeon Phi x200 processors making it easier to cross-compile. For
+users with recent installations of Intel Parallel Studio, the
process can be as simple as:
make yes-user-intel
-source /opt/intel/parallel_studio_xe_2016.3.067/psxevars.sh
+source /opt/intel/parallel_studio_xe_2016.3.067/psxevars.sh
# or psxevars.csh for C-shell
make intel_cpu_intelmpi :pre
-Alternatively, the build can be accomplished with the src/Make.py
-script, described in "Section 2.4"_Section_start.html#start_4 of the
+Alternatively, the build can be accomplished with the src/Make.py
+script, described in "Section 2.4"_Section_start.html#start_4 of the
manual. Type "Make.py -h" for help. For an example:
-Make.py -v -p intel omp -intel cpu -a file intel_cpu_intelmpi :pre
+Make.py -v -p intel omp -intel cpu -a file intel_cpu_intelmpi :pre
Note that if you build with support for a Phi coprocessor, the same
binary can be used on nodes with or without coprocessors installed.
@@ -205,26 +205,26 @@ without offload support will produce a smaller binary.
The general requirements for Makefiles with the USER-INTEL package
are as follows. "-DLAMMPS_MEMALIGN=64" is required for CCFLAGS. When
-using Intel compilers, "-restrict" is required and "-qopenmp" is
-highly recommended for CCFLAGS and LINKFLAGS. LIB should include
+using Intel compilers, "-restrict" is required and "-qopenmp" is
+highly recommended for CCFLAGS and LINKFLAGS. LIB should include
"-ltbbmalloc". For builds supporting offload, "-DLMP_INTEL_OFFLOAD"
is required for CCFLAGS and "-qoffload" is required for LINKFLAGS.
-Other recommended CCFLAG options for best performance are
-"-O2 -fno-alias -ansi-alias -qoverride-limits fp-model fast=2
--no-prec-div". The Make.py command will add all of these
+Other recommended CCFLAG options for best performance are
+"-O2 -fno-alias -ansi-alias -qoverride-limits fp-model fast=2
+-no-prec-div". The Make.py command will add all of these
automatically.
NOTE: The vectorization and math capabilities can differ depending on
the CPU. For Intel compilers, the "-x" flag specifies the type of
processor for which to optimize. "-xHost" specifies that the compiler
-should build for the processor used for compiling. For Intel Xeon Phi
+should build for the processor used for compiling. For Intel Xeon Phi
x200 series processors, this option is "-xMIC-AVX512". For fourth
-generation Intel Xeon (v4/Broadwell) processors, "-xCORE-AVX2" should
+generation Intel Xeon (v4/Broadwell) processors, "-xCORE-AVX2" should
be used. For older Intel Xeon processors, "-xAVX" will perform best
in general for the different simulations in LAMMPS. The default
in most of the example Makefiles is to use "-xHost", however this
should not be used when cross-compiling.
-
+
[Running LAMMPS with the USER-INTEL package:]
Running LAMMPS with the USER-INTEL package is similar to normal use
@@ -232,7 +232,7 @@ with the exceptions that one should 1) specify that LAMMPS should use
the USER-INTEL package, 2) specify the number of OpenMP threads, and
3) optionally specify the specific LAMMPS styles that should use the
USER-INTEL package. 1) and 2) can be performed from the command-line
-or by editing the input script. 3) requires editing the input script.
+or by editing the input script. 3) requires editing the input script.
Advanced performance tuning options are also described below to get
the best performance.
@@ -241,14 +241,14 @@ coprocessor), best performance is normally obtained by using 1 MPI
task per physical core and additional OpenMP threads with SMT. For
Intel Xeon processors, 2 OpenMP threads should be used for SMT.
For Intel Xeon Phi CPUs, 2 or 4 OpenMP threads should be used
-(best choice depends on the simulation). In cases where the user
-specifies that LRT mode is used (described below), 1 or 3 OpenMP
+(best choice depends on the simulation). In cases where the user
+specifies that LRT mode is used (described below), 1 or 3 OpenMP
threads should be used. For multi-node runs, using 1 MPI task per
physical core will often perform best, however, depending on the
machine and scale, users might get better performance by decreasing
-the number of MPI tasks and using more OpenMP threads. For
-performance, the product of the number of MPI tasks and OpenMP
-threads should not exceed the number of available hardware threads in
+the number of MPI tasks and using more OpenMP threads. For
+performance, the product of the number of MPI tasks and OpenMP
+threads should not exceed the number of available hardware threads in
almost all cases.
NOTE: Setting core affinity is often used to pin MPI tasks and OpenMP
@@ -257,21 +257,21 @@ uniform. Unless disabled at build time, affinity for MPI tasks and
OpenMP threads on the host (CPU) will be set by default on the host
{when using offload to a coprocessor}. In this case, it is unnecessary
to use other methods to control affinity (e.g. taskset, numactl,
-I_MPI_PIN_DOMAIN, etc.). This can be disabled with the {no_affinity}
-option to the "package intel"_package.html command or by disabling the
-option at build time (by adding -DINTEL_OFFLOAD_NOAFFINITY to the
-CCFLAGS line of your Makefile). Disabling this option is not
-recommended, especially when running on a machine with Intel
+I_MPI_PIN_DOMAIN, etc.). This can be disabled with the {no_affinity}
+option to the "package intel"_package.html command or by disabling the
+option at build time (by adding -DINTEL_OFFLOAD_NOAFFINITY to the
+CCFLAGS line of your Makefile). Disabling this option is not
+recommended, especially when running on a machine with Intel
Hyper-Threading technology disabled.
[Run with the USER-INTEL package from the command line:]
-To enable USER-INTEL optimizations for all available styles used in
-the input script, the "-sf intel"
+To enable USER-INTEL optimizations for all available styles used in
+the input script, the "-sf intel"
"command-line switch"_Section_start.html#start_7 can be used without
any requirement for editing the input script. This switch will
-automatically append "intel" to styles that support it. It also
-invokes a default command: "package intel 1"_package.html. This
+automatically append "intel" to styles that support it. It also
+invokes a default command: "package intel 1"_package.html. This
package command is used to set options for the USER-INTEL package.
The default package command will specify that USER-INTEL calculations
are performed in mixed precision, that the number of OpenMP threads
@@ -281,16 +281,16 @@ support, that 1 coprocessor per node will be used with automatic
balancing of work between the CPU and the coprocessor.
You can specify different options for the USER-INTEL package by using
-the "-pk intel Nphi" "command-line switch"_Section_start.html#start_7
+the "-pk intel Nphi" "command-line switch"_Section_start.html#start_7
with keyword/value pairs as specified in the documentation. Here,
Nphi = # of Xeon Phi coprocessors/node (ignored without offload
support). Common options to the USER-INTEL package include {omp} to
override any OMP_NUM_THREADS setting and specify the number of OpenMP
threads, {mode} to set the floating-point precision mode, and
-{lrt} to enable Long-Range Thread mode as described below. See the
-"package intel"_package.html command for details, including the
-default values used for all its options if not specified, and how to
-set the number of OpenMP threads via the OMP_NUM_THREADS environment
+{lrt} to enable Long-Range Thread mode as described below. See the
+"package intel"_package.html command for details, including the
+default values used for all its options if not specified, and how to
+set the number of OpenMP threads via the OMP_NUM_THREADS environment
variable if desired.
Examples (see documentation for your MPI/Machine for differences in
@@ -303,7 +303,7 @@ mpirun -np 72 -ppn 36 lmp_machine -sf intel -in in.script -pk intel 0 omp 2 mode
As an alternative to adding command-line arguments, the input script
can be edited to enable the USER-INTEL package. This requires adding
-the "package intel"_package.html command to the top of the input
+the "package intel"_package.html command to the top of the input
script. For the second example above, this would be:
package intel 0 omp 2 mode double :pre
@@ -314,46 +314,46 @@ add an "intel" suffix to the individual style, e.g.:
pair_style lj/cut/intel 2.5 :pre
Alternatively, the "suffix intel"_suffix.html command can be added to
-the input script to enable USER-INTEL styles for the commands that
+the input script to enable USER-INTEL styles for the commands that
follow in the input script.
[Tuning for Performance:]
-NOTE: The USER-INTEL package will perform better with modifications
-to the input script when "PPPM"_kspace_style.html is used:
-"kspace_modify diff ad"_kspace_modify.html and "neigh_modify binsize
+NOTE: The USER-INTEL package will perform better with modifications
+to the input script when "PPPM"_kspace_style.html is used:
+"kspace_modify diff ad"_kspace_modify.html and "neigh_modify binsize
3"_neigh_modify.html should be added to the input script.
-Long-Range Thread (LRT) mode is an option to the "package
+Long-Range Thread (LRT) mode is an option to the "package
intel"_package.html command that can improve performance when using
"PPPM"_kspace_style.html for long-range electrostatics on processors
-with SMT. It generates an extra pthread for each MPI task. The thread
-is dedicated to performing some of the PPPM calculations and MPI
+with SMT. It generates an extra pthread for each MPI task. The thread
+is dedicated to performing some of the PPPM calculations and MPI
communications. On Intel Xeon Phi x200 series CPUs, this will likely
always improve performance, even on a single node. On Intel Xeon
processors, using this mode might result in better performance when
using multiple nodes, depending on the machine. To use this mode,
-specify that the number of OpenMP threads is one less than would
+specify that the number of OpenMP threads is one less than would
normally be used for the run and add the "lrt yes" option to the "-pk"
command-line suffix or "package intel" command. For example, if a run
would normally perform best with "-pk intel 0 omp 4", instead use
-"-pk intel 0 omp 3 lrt yes". When using LRT, you should set the
-environment variable "KMP_AFFINITY=none". LRT mode is not supported
+"-pk intel 0 omp 3 lrt yes". When using LRT, you should set the
+environment variable "KMP_AFFINITY=none". LRT mode is not supported
when using offload.
Not all styles are supported in the USER-INTEL package. You can mix
-the USER-INTEL package with styles from the "OPT"_accelerate_opt.html
-package or the "USER-OMP package"_accelerate_omp.html". Of course,
+the USER-INTEL package with styles from the "OPT"_accelerate_opt.html
+package or the "USER-OMP package"_accelerate_omp.html". Of course,
this requires that these packages were installed at build time. This
can performed automatically by using "-sf hybrid intel opt" or
"-sf hybrid intel omp" command-line options. Alternatively, the "opt"
and "omp" suffixes can be appended manually in the input script. For
the latter, the "package omp"_package.html command must be in the
-input script or the "-pk omp Nt" "command-line
-switch"_Section_start.html#start_7 must be used where Nt is the
+input script or the "-pk omp Nt" "command-line
+switch"_Section_start.html#start_7 must be used where Nt is the
number of OpenMP threads. The number of OpenMP threads should not be
-set differently for the different packages. Note that the "suffix
-hybrid intel omp"_suffix.html command can also be used within the
+set differently for the different packages. Note that the "suffix
+hybrid intel omp"_suffix.html command can also be used within the
input script to automatically append the "omp" suffix to styles when
USER-INTEL styles are not available.
@@ -374,33 +374,33 @@ that MPI runs are performed in MCDRAM.
[Tuning for Offload Performance:]
-The default settings for offload should give good performance.
+The default settings for offload should give good performance.
When using LAMMPS with offload to Intel coprocessors, best performance
will typically be achieved with concurrent calculations performed on
both the CPU and the coprocessor. This is achieved by offloading only
a fraction of the neighbor and pair computations to the coprocessor or
using "hybrid"_pair_hybrid.html pair styles where only one style uses
-the "intel" suffix. For simulations with long-range electrostatics or
-bond, angle, dihedral, improper calculations, computation and data
-transfer to the coprocessor will run concurrently with computations
+the "intel" suffix. For simulations with long-range electrostatics or
+bond, angle, dihedral, improper calculations, computation and data
+transfer to the coprocessor will run concurrently with computations
and MPI communications for these calculations on the host CPU. This
is illustrated in the figure below for the rhodopsin protein benchmark
-running on E5-2697v2 processors with a Intel Xeon Phi 7120p
+running on E5-2697v2 processors with a Intel Xeon Phi 7120p
coprocessor. In this plot, the vertical access is time and routines
running at the same time are running concurrently on both the host and
the coprocessor.
:c,image(JPG/offload_knc.png)
-The fraction of the offloaded work is controlled by the {balance}
-keyword in the "package intel"_package.html command. A balance of 0
-runs all calculations on the CPU. A balance of 1 runs all
-supported calculations on the coprocessor. A balance of 0.5 runs half
-of the calculations on the coprocessor. Setting the balance to -1
-(the default) will enable dynamic load balancing that continously
-adjusts the fraction of offloaded work throughout the simulation.
-Because data transfer cannot be timed, this option typically produces
+The fraction of the offloaded work is controlled by the {balance}
+keyword in the "package intel"_package.html command. A balance of 0
+runs all calculations on the CPU. A balance of 1 runs all
+supported calculations on the coprocessor. A balance of 0.5 runs half
+of the calculations on the coprocessor. Setting the balance to -1
+(the default) will enable dynamic load balancing that continously
+adjusts the fraction of offloaded work throughout the simulation.
+Because data transfer cannot be timed, this option typically produces
results within 5 to 10 percent of the optimal fixed balance.
If running short benchmark runs with dynamic load balancing, adding a
@@ -418,15 +418,15 @@ with 60 cores available for offload and 4 hardware threads per core
each MPI task to use a subset of 10 threads on the coprocessor. Fine
tuning of the number of threads to use per MPI task or the number of
threads to use per core can be accomplished with keyword settings of
-the "package intel"_package.html command.
-
-The USER-INTEL package has two modes for deciding which atoms will be
-handled by the coprocessor. This choice is controlled with the {ghost}
-keyword of the "package intel"_package.html command. When set to 0,
-ghost atoms (atoms at the borders between MPI tasks) are not offloaded
-to the card. This allows for overlap of MPI communication of forces
-with computation on the coprocessor when the "newton"_newton.html
-setting is "on". The default is dependent on the style being used,
+the "package intel"_package.html command.
+
+The USER-INTEL package has two modes for deciding which atoms will be
+handled by the coprocessor. This choice is controlled with the {ghost}
+keyword of the "package intel"_package.html command. When set to 0,
+ghost atoms (atoms at the borders between MPI tasks) are not offloaded
+to the card. This allows for overlap of MPI communication of forces
+with computation on the coprocessor when the "newton"_newton.html
+setting is "on". The default is dependent on the style being used,
however, better performance may be achieved by setting this option
explictly.
@@ -442,10 +442,10 @@ mode is being used and indicating the number of coprocessor threads
per MPI task. Additionally, an offload timing summary is printed at
the end of each run. When offloading, the frequency for "atom
sorting"_atom_modify.html is changed to 1 so that the per-atom data is
-effectively sorted at every rebuild of the neighbor lists. All the
-available coprocessor threads on each Phi will be divided among MPI
-tasks, unless the {tptask} option of the "-pk intel" "command-line
-switch"_Section_start.html#start_7 is used to limit the coprocessor
+effectively sorted at every rebuild of the neighbor lists. All the
+available coprocessor threads on each Phi will be divided among MPI
+tasks, unless the {tptask} option of the "-pk intel" "command-line
+switch"_Section_start.html#start_7 is used to limit the coprocessor
threads per MPI task.
[Restrictions:]
diff --git a/doc/src/accelerate_kokkos.txt b/doc/src/accelerate_kokkos.txt
index fa0607037df02ce267e688e9c7f5480e1cb349e9..1a45c04a1b5b1ae469d3f0ed620b90366fb42c9a 100644
--- a/doc/src/accelerate_kokkos.txt
+++ b/doc/src/accelerate_kokkos.txt
@@ -65,7 +65,7 @@ Make.py -v -p kokkos -kokkos omp -o mpi -a file mpi # or one-line build via Ma
mpirun -np 16 lmp_mpi -k on -sf kk -in in.lj # 1 node, 16 MPI tasks/node, no threads
mpirun -np 2 -ppn 1 lmp_mpi -k on t 16 -sf kk -in in.lj # 2 nodes, 1 MPI task/node, 16 threads/task
-mpirun -np 2 lmp_mpi -k on t 8 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 8 threads/task
+mpirun -np 2 lmp_mpi -k on t 8 -sf kk -in in.lj # 1 node, 2 MPI tasks/node, 8 threads/task
mpirun -np 32 -ppn 4 lmp_mpi -k on t 4 -sf kk -in in.lj # 8 nodes, 4 MPI tasks/node, 4 threads/task :pre
specify variables and settings in your Makefile.machine that enable OpenMP, GPU, or Phi support
@@ -178,7 +178,7 @@ make kokkos_cuda_mpich :pre
These examples set the KOKKOS-specific OMP, MIC, CUDA variables on the
make command line which requires a GNU-compatible make command. Try
-"gmake" if your system's standard make complains.
+"gmake" if your system's standard make complains.
NOTE: If you build using make line variables and re-build LAMMPS twice
with different KOKKOS options and the *same* target, e.g. g++ in the
@@ -394,7 +394,7 @@ additional parallelism (beyond MPI) will be invoked on the host
CPU(s).
You can compare the performance running in different modes:
-
+
run with 1 MPI task/node and N threads/task
run with N MPI tasks/node and 1 thread/task
run with settings in between these extremes :ul
@@ -427,7 +427,7 @@ e.g. src/MAKE/Makefile.cuda, is correct for your GPU hardware/software
details).
The -np setting of the mpirun command should set the number of MPI
-tasks/node to be equal to the # of physical GPUs on the node.
+tasks/node to be equal to the # of physical GPUs on the node.
Use the "-k" "command-line switch"_Section_commands.html#start_7 to
specify the number of GPUs per node, and the number of threads per MPI
diff --git a/doc/src/accelerate_omp.txt b/doc/src/accelerate_omp.txt
index 6e7b263c67a3ed4e83d73e47c9eba64b98d161c7..c8dd343861ed3acd5351bb282d028c3661e3076f 100644
--- a/doc/src/accelerate_omp.txt
+++ b/doc/src/accelerate_omp.txt
@@ -96,7 +96,7 @@ variable.
Depending on which styles are accelerated, you should look for a
reduction in the "Pair time", "Bond time", "KSpace time", and "Loop
-time" values printed at the end of a run.
+time" values printed at the end of a run.
You may see a small performance advantage (5 to 20%) when running a
USER-OMP style (in serial or parallel) with a single thread per MPI
diff --git a/doc/src/angle_dipole.txt b/doc/src/angle_dipole.txt
index 51072c7d2ecb1de22c8034da2b73279f81ab0b4e..9d105c269d2162333c38ad0682cc90df2e42dbc1 100644
--- a/doc/src/angle_dipole.txt
+++ b/doc/src/angle_dipole.txt
@@ -21,11 +21,11 @@ angle_coeff 6 2.1 180.0 :pre
[Description:]
The {dipole} angle style is used to control the orientation of a dipolar
-atom within a molecule "(Orsi)"_#Orsi. Specifically, the {dipole} angle
-style restrains the orientation of a point dipole mu_j (embedded in atom
-'j') with respect to a reference (bond) vector r_ij = r_i - r_j, where 'i'
-is another atom of the same molecule (typically, 'i' and 'j' are also
-covalently bonded).
+atom within a molecule "(Orsi)"_#Orsi. Specifically, the {dipole} angle
+style restrains the orientation of a point dipole mu_j (embedded in atom
+'j') with respect to a reference (bond) vector r_ij = r_i - r_j, where 'i'
+is another atom of the same molecule (typically, 'i' and 'j' are also
+covalently bonded).
It is convenient to define an angle gamma between the 'free' vector mu_j
and the reference (bond) vector r_ij:
@@ -37,21 +37,21 @@ The {dipole} angle style uses the potential:
:c,image(Eqs/angle_dipole_potential.jpg)
where K is a rigidity constant and gamma0 is an equilibrium (reference)
-angle.
+angle.
-The torque on the dipole can be obtained by differentiating the
-potential using the 'chain rule' as in appendix C.3 of
+The torque on the dipole can be obtained by differentiating the
+potential using the 'chain rule' as in appendix C.3 of
"(Allen)"_#Allen:
:c,image(Eqs/angle_dipole_torque.jpg)
Example: if gamma0 is set to 0 degrees, the torque generated by
-the potential will tend to align the dipole along the reference
+the potential will tend to align the dipole along the reference
direction defined by the (bond) vector r_ij (in other words, mu_j is
restrained to point towards atom 'i').
-The dipolar torque T_j must be counterbalanced in order to conserve
-the local angular momentum. This is achieved via an additional force
+The dipolar torque T_j must be counterbalanced in order to conserve
+the local angular momentum. This is achieved via an additional force
couple generating a torque equivalent to the opposite of T_j:
:c,image(Eqs/angle_dipole_couple.jpg)
@@ -118,7 +118,7 @@ This angle style should not be used with SHAKE.
:line
:link(Orsi)
-[(Orsi)] Orsi & Essex, The ELBA force field for coarse-grain modeling of
+[(Orsi)] Orsi & Essex, The ELBA force field for coarse-grain modeling of
lipid membranes, PloS ONE 6(12): e28637, 2011.
:link(Allen)
diff --git a/doc/src/angle_fourier.txt b/doc/src/angle_fourier.txt
index 0afaf0493e8dc565914c2140f4fc489822498f05..f58ae8e4f4fc8950f22969148ba538250a3b5bc3 100644
--- a/doc/src/angle_fourier.txt
+++ b/doc/src/angle_fourier.txt
@@ -62,7 +62,7 @@ more instructions on how to use the accelerated styles effectively.
[Restrictions:]
This angle style can only be used if LAMMPS was built with the
-USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
+USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
diff --git a/doc/src/angle_fourier_simple.txt b/doc/src/angle_fourier_simple.txt
index 44ebf4268a6a4ee1f1d581229076ff90d20138aa..9da8ffed284c610842ed82cab65dd71640237dbe 100644
--- a/doc/src/angle_fourier_simple.txt
+++ b/doc/src/angle_fourier_simple.txt
@@ -61,7 +61,7 @@ more instructions on how to use the accelerated styles effectively.
[Restrictions:]
This angle style can only be used if LAMMPS was built with the
-USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
+USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
diff --git a/doc/src/angle_quartic.txt b/doc/src/angle_quartic.txt
index b8ce3971b213ac6a7eb326ab1e87391f1d05af81..fea2eb9e03763f2da0d4ffc8fd427201e01e6da0 100644
--- a/doc/src/angle_quartic.txt
+++ b/doc/src/angle_quartic.txt
@@ -68,7 +68,7 @@ more instructions on how to use the accelerated styles effectively.
[Restrictions:]
This angle style can only be used if LAMMPS was built with the
-USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
+USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
diff --git a/doc/src/angle_sdk.txt b/doc/src/angle_sdk.txt
index 3c70d42236fa8519753949aad6142a2a920229aa..785585f840fc75ba75f37f1f2bec2c896dcfe24b 100644
--- a/doc/src/angle_sdk.txt
+++ b/doc/src/angle_sdk.txt
@@ -43,7 +43,7 @@ internally; hence the units of K are in energy/radian^2.
The also required {lj/sdk} parameters will be extracted automatically
from the pair_style.
-[Restrictions:]
+[Restrictions:]
This angle style can only be used if LAMMPS was built with the
USER-CG-CMM package. See the "Making
diff --git a/doc/src/atom_modify.txt b/doc/src/atom_modify.txt
index 5c983fcfbc104ec217f899d68732774aa6093e06..89572c0c726b321e2aa70f77921dc2db9a8d130c 100644
--- a/doc/src/atom_modify.txt
+++ b/doc/src/atom_modify.txt
@@ -1,4 +1,4 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS
Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
@@ -156,12 +156,12 @@ used with a group-ID that is not "all".
[Default:]
-By default, {id} is yes. By default, atomic systems (no bond topology
-info) do not use a map. For molecular systems (with bond topology
-info), a map is used. The default map style is array if no atom ID is
-larger than 1 million, otherwise the default is hash. By default, a
-"first" group is not defined. By default, sorting is enabled with a
-frequency of 1000 and a binsize of 0.0, which means the neighbor
+By default, {id} is yes. By default, atomic systems (no bond topology
+info) do not use a map. For molecular systems (with bond topology
+info), a map is used. The default map style is array if no atom ID is
+larger than 1 million, otherwise the default is hash. By default, a
+"first" group is not defined. By default, sorting is enabled with a
+frequency of 1000 and a binsize of 0.0, which means the neighbor
cutoff will be used to set the bin size.
:line
diff --git a/doc/src/atom_style.txt b/doc/src/atom_style.txt
index 7e2803abdb7f68aabbd9cabd72d7b24ed1cadb91..3a8c5d045e90646c1d5e563de1cf16e454825e74 100644
--- a/doc/src/atom_style.txt
+++ b/doc/src/atom_style.txt
@@ -193,7 +193,7 @@ For the {body} style, the particles are arbitrary bodies with internal
attributes defined by the "style" of the bodies, which is specified by
the {bstyle} argument. Body particles can represent complex entities,
such as surface meshes of discrete points, collections of
-sub-particles, deformable objects, etc.
+sub-particles, deformable objects, etc.
The "body"_body.html doc page descibes the body styles LAMMPS
currently supports, and provides more details as to the kind of body
@@ -269,7 +269,7 @@ The {line} and {tri} styles are part of the ASPHERE package.
The {body} style is part of the BODY package.
-The {dipole} style is part of the DIPOLE package.
+The {dipole} style is part of the DIPOLE package.
The {peri} style is part of the PERI package for Peridynamics.
diff --git a/doc/src/balance.txt b/doc/src/balance.txt
index 194fce92c9324b266ca0edfcc507d513219d41f5..b9d36452a66b51abc3487536c8ea93ecdff7f47d 100644
--- a/doc/src/balance.txt
+++ b/doc/src/balance.txt
@@ -490,7 +490,7 @@ per processor. Note that the 4 sub-domains share vertices, so there
will be duplicate nodes in the list.
The "SQUARES" section lists the node IDs of the 4 vertices in a
-rectangle for each processor (1 to 4).
+rectangle for each processor (1 to 4).
For a 3d problem, the syntax is similar with 8 vertices listed for
each processor, instead of 4, and "SQUARES" replaced by "CUBES".
diff --git a/doc/src/body.txt b/doc/src/body.txt
index 7acc297740657ba8be7b1479f7650c831c40a020..0ea975539d226de950ce3fa1597859c7946b5c67 100644
--- a/doc/src/body.txt
+++ b/doc/src/body.txt
@@ -125,7 +125,7 @@ in the {Bodies} section of the data file:
atom-ID 1 M
N
-ixx iyy izz ixy ixz iyz
+ixx iyy izz ixy ixz iyz
x1 y1 z1
...
xN yN zN :pre
@@ -198,11 +198,11 @@ in the {Bodies} section of the data file:
atom-ID 1 M
N
-ixx iyy izz ixy ixz iyz
+ixx iyy izz ixy ixz iyz
x1 y1 z1
...
xN yN zN
-i j j k k ...
+i j j k k ...
radius :pre
N is the number of vertices in the body particle. M = 6 + 3*N + 2*N +
@@ -230,11 +230,11 @@ particles whose edge length is sqrt(2):
3 1 27
4
-1 1 4 0 0 0
--0.7071 -0.7071 0
--0.7071 0.7071 0
-0.7071 0.7071 0
-0.7071 -0.7071 0
+1 1 4 0 0 0
+-0.7071 -0.7071 0
+-0.7071 0.7071 0
+0.7071 0.7071 0
+0.7071 -0.7071 0
0 1 1 2 2 3 3 0
1.0 :pre
diff --git a/doc/src/change_box.txt b/doc/src/change_box.txt
index 553f19f504767ca5d02815a540159a0d4c57b0c8..c6556e0fc91d1a4ab8d5a9a3c5e1d0dc726dafe2 100644
--- a/doc/src/change_box.txt
+++ b/doc/src/change_box.txt
@@ -173,7 +173,7 @@ change_box all x scale 1.1 y volume z volume :pre
The {volume} style changes the associated dimension so that the
overall box volume is unchanged relative to its value before the
-preceding keyword was invoked.
+preceding keyword was invoked.
If the following command is used, then the z box length will shrink by
the same 1.1 factor the x box length was increased by:
diff --git a/doc/src/compute_cna_atom.txt b/doc/src/compute_cna_atom.txt
index 206398fbbde43d9d677b5c0764f9dc3cd90f7a0d..9867d86efb0e99652d35b6fe95127022220914a7 100644
--- a/doc/src/compute_cna_atom.txt
+++ b/doc/src/compute_cna_atom.txt
@@ -13,7 +13,7 @@ compute cna/atom command :h3
compute ID group-ID cna/atom cutoff :pre
ID, group-ID are documented in "compute"_compute.html command
-cna/atom = style name of this compute command
+cna/atom = style name of this compute command
cutoff = cutoff distance for nearest neighbors (distance units) :ul
[Examples:]
diff --git a/doc/src/compute_dilatation_atom.txt b/doc/src/compute_dilatation_atom.txt
index 0bd27184e377845e0f8f9520f9b8aa4b1524c3dd..04409f7e45266b3b8a3dff49780a27f255eb8bd5 100644
--- a/doc/src/compute_dilatation_atom.txt
+++ b/doc/src/compute_dilatation_atom.txt
@@ -63,4 +63,4 @@ LAMMPS"_Section_start.html#start_3 section for more info.
"compute damage/atom"_compute_damage_atom.html,
"compute plasticity/atom"_compute_plasticity_atom.html
-[Default:] none
+[Default:] none
diff --git a/doc/src/compute_dipole_chunk.txt b/doc/src/compute_dipole_chunk.txt
index 7dfddfd6a1df6f39be58affa1cde818ad8313ffd..75131ffbb113ad75802e88afb59c36f07f160ab5 100644
--- a/doc/src/compute_dipole_chunk.txt
+++ b/doc/src/compute_dipole_chunk.txt
@@ -19,7 +19,7 @@ charge-correction = {mass} or {geometry}, use COM or geometric center for charge
[Examples:]
-compute 1 fluid dipole/chunk molchunk
+compute 1 fluid dipole/chunk molchunk
compute dw water dipole/chunk 1 geometry :pre
[Description:]
diff --git a/doc/src/compute_dpd.txt b/doc/src/compute_dpd.txt
index dc887678afcceb35fa33b40b75b821165bfbd12c..11602d3dd812453847408219297e5126d0893bbb 100644
--- a/doc/src/compute_dpd.txt
+++ b/doc/src/compute_dpd.txt
@@ -46,7 +46,7 @@ output options.
The vector values will be in energy and temperature "units"_units.html.
-[Restrictions:]
+[Restrictions:]
This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the "Making
@@ -64,7 +64,7 @@ command.
:line
-:link(Larentzos)
+:link(Larentzos)
[(Larentzos)] J.P. Larentzos, J.K. Brennan, J.D. Moore, and
W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative
Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research
diff --git a/doc/src/compute_dpd_atom.txt b/doc/src/compute_dpd_atom.txt
index f586e0f0925f293d389823b391bc559d7da7ae10..356b2490c74205823207d89366239b191be349d3 100644
--- a/doc/src/compute_dpd_atom.txt
+++ b/doc/src/compute_dpd_atom.txt
@@ -22,7 +22,7 @@ compute 1 all dpd/atom
[Description:]
Define a computation that accesses the per-particle internal
-conductive energy (u_cond), internal mechanical energy (u_mech),
+conductive energy (u_cond), internal mechanical energy (u_mech),
internal chemical energy (u_chem) and
internal temperatures (dpdTheta) for each particle in a group. See
the "compute dpd"_compute_dpd.html command if you want the total
@@ -39,10 +39,10 @@ that uses per-particle values from a compute as input. See
"Section 6.15"_Section_howto.html#howto_15 for an overview of
LAMMPS output options.
-The per-particle array values will be in energy (u_cond, u_mech, u_chem)
+The per-particle array values will be in energy (u_cond, u_mech, u_chem)
and temperature (dpdTheta) "units"_units.html.
-[Restrictions:]
+[Restrictions:]
This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the "Making
diff --git a/doc/src/compute_event_displace.txt b/doc/src/compute_event_displace.txt
index d836cac17f1fc8b61388c35e2880efb4efe61a51..d1ebd72ae5cf66360c6cd63133cd6690a693e632 100644
--- a/doc/src/compute_event_displace.txt
+++ b/doc/src/compute_event_displace.txt
@@ -26,7 +26,7 @@ Define a computation that flags an "event" if any particle in the
group has moved a distance greater than the specified threshold
distance when compared to a previously stored reference state
(i.e. the previous event). This compute is typically used in
-conjunction with the "prd"_prd.html and "tad"_tad.html commands,
+conjunction with the "prd"_prd.html and "tad"_tad.html commands,
to detect if a transition
to a new minimum energy basin has occurred.
@@ -34,8 +34,8 @@ This value calculated by the compute is equal to 0 if no particle has
moved far enough, and equal to 1 if one or more particles have moved
further than the threshold distance.
-NOTE: If the system is undergoing significant center-of-mass motion,
-due to thermal motion, an external force, or an initial net momentum,
+NOTE: If the system is undergoing significant center-of-mass motion,
+due to thermal motion, an external force, or an initial net momentum,
then this compute will not be able to distinguish that motion from
local atom displacements and may generate "false postives."
diff --git a/doc/src/compute_fep.txt b/doc/src/compute_fep.txt
index f4325f620f75102c890a426959a714639d663653..1db74fef064795f52b9dd57d9ff150853d0ae015 100644
--- a/doc/src/compute_fep.txt
+++ b/doc/src/compute_fep.txt
@@ -64,7 +64,7 @@ these atoms:
A coupling parameter \(\lambda\) varying from 0 to 1 connects the
reference and perturbed systems:
-:c,image(Eqs/compute_fep_lambda.jpg)
+:c,image(Eqs/compute_fep_lambda.jpg)
It is possible but not necessary that the coupling parameter (or a
function thereof) appears as a multiplication factor of the potential
diff --git a/doc/src/compute_gyration_chunk.txt b/doc/src/compute_gyration_chunk.txt
index 3beecce58fa85ca3f45cdeafc4bf2c976bc1c6f4..3e338213cf579f317e773374183b115bd327d697 100644
--- a/doc/src/compute_gyration_chunk.txt
+++ b/doc/src/compute_gyration_chunk.txt
@@ -28,7 +28,7 @@ compute 2 molecule gyration/chunk molchunk tensor :pre
[Description:]
Define a computation that calculates the radius of gyration Rg for
-multiple chunks of atoms.
+multiple chunks of atoms.
In LAMMPS, chunks are collections of atoms defined by a "compute
chunk/atom"_compute_chunk_atom.html command, which assigns each atom
diff --git a/doc/src/compute_heat_flux.txt b/doc/src/compute_heat_flux.txt
index 60a0120383cd5aca8f183093c3397fdbf3895977..05eaff57fd0512a5fcec7036f7c3208f1d305af2 100644
--- a/doc/src/compute_heat_flux.txt
+++ b/doc/src/compute_heat_flux.txt
@@ -20,7 +20,7 @@ stress-ID = ID of a compute that calculates per-atom stress :ul
[Examples:]
-compute myFlux all heat/flux myKE myPE myStress :pre
+compute myFlux all heat/flux myKE myPE myStress :pre
[Description:]
@@ -38,7 +38,7 @@ subtracted to a group of atoms.
The compute takes three arguments which are IDs of other
"computes"_compute.html. One calculates per-atom kinetic energy
({ke-ID}), one calculates per-atom potential energy ({pe-ID)}, and the
-third calcualtes per-atom stress ({stress-ID}).
+third calcualtes per-atom stress ({stress-ID}).
NOTE: These other computes should provide values for all the atoms in
the group this compute specifies. That means the other computes could
diff --git a/doc/src/compute_hexorder_atom.txt b/doc/src/compute_hexorder_atom.txt
index c6f111a6ccc4507e1208a25a250ab4c6ce40aab4..cdf47e0894aeffffb7d4a83da178ee328a8d1eb2 100644
--- a/doc/src/compute_hexorder_atom.txt
+++ b/doc/src/compute_hexorder_atom.txt
@@ -15,7 +15,7 @@ compute ID group-ID hexorder/atom keyword values ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
hexorder/atom = style name of this compute command :l
one or more keyword/value pairs may be appended :l
-keyword = {degree} or {nnn} or {cutoff}
+keyword = {degree} or {nnn} or {cutoff}
{cutoff} value = distance cutoff
{nnn} value = number of nearest neighbors
{degree} value = degree {n} of order parameter :pre
@@ -24,27 +24,27 @@ keyword = {degree} or {nnn} or {cutoff}
[Examples:]
-compute 1 all hexorder/atom
+compute 1 all hexorder/atom
compute 1 all hexorder/atom degree 4 nnn 4 cutoff 1.2 :pre
[Description:]
-Define a computation that calculates {qn} the bond-orientational
-order parameter for each atom in a group. The hexatic ({n} = 6) order
+Define a computation that calculates {qn} the bond-orientational
+order parameter for each atom in a group. The hexatic ({n} = 6) order
parameter was introduced by "Nelson and Halperin"_#Nelson as a way to detect
-hexagonal symmetry in two-dimensional systems. For each atom, {qn}
+hexagonal symmetry in two-dimensional systems. For each atom, {qn}
is a complex number (stored as two real numbers) defined as follows:
:c,image(Eqs/hexorder.jpg)
-where the sum is over the {nnn} nearest neighbors
+where the sum is over the {nnn} nearest neighbors
of the central atom. The angle theta
is formed by the bond vector rij and the {x} axis. theta is calculated
only using the {x} and {y} components, whereas the distance from the
-central atom is calculated using all three
+central atom is calculated using all three
{x}, {y}, and {z} components of the bond vector.
-Neighbor atoms not in the group
-are included in the order parameter of atoms in the group.
+Neighbor atoms not in the group
+are included in the order parameter of atoms in the group.
The optional keyword {cutoff} defines the distance cutoff
used when searching for neighbors. The default value, also
@@ -53,22 +53,22 @@ by the pair style.
The optional keyword {nnn} defines the number of nearest
neighbors used to calculate {qn}. The default value is 6.
-If the value is NULL, then all neighbors up to the
+If the value is NULL, then all neighbors up to the
distance cutoff are used.
-The optional keyword {degree} sets the degree {n} of the order parameter.
-The default value is 6. For a perfect hexagonal lattice with
+The optional keyword {degree} sets the degree {n} of the order parameter.
+The default value is 6. For a perfect hexagonal lattice with
{nnn} = 6,
-{q}6 = exp(6 i phi) for all atoms, where the constant 0 < phi < pi/3
-depends only on the orientation of the lattice relative to the {x} axis.
-In an isotropic liquid, local neighborhoods may still exhibit
+{q}6 = exp(6 i phi) for all atoms, where the constant 0 < phi < pi/3
+depends only on the orientation of the lattice relative to the {x} axis.
+In an isotropic liquid, local neighborhoods may still exhibit
weak hexagonal symmetry, but because the orientational correlation
decays quickly with distance, the value of phi will be different for
-different atoms, and so when {q}6 is averaged over all the atoms
+different atoms, and so when {q}6 is averaged over all the atoms
in the system, \|<{q}6>\| << 1.
The value of {qn} is set to zero for atoms not in the
-specified compute group, as well as for atoms that have less than
+specified compute group, as well as for atoms that have less than
{nnn} neighbors within the distance cutoff.
The neighbor list needed to compute this quantity is constructed each
@@ -92,7 +92,7 @@ the neighbor list.
[Output info:]
This compute calculates a per-atom array with 2 columns, giving the
-real and imaginary parts {qn}, a complex number restricted to the
+real and imaginary parts {qn}, a complex number restricted to the
unit disk of the complex plane i.e. Re({qn})^2 + Im({qn})^2 <= 1 .
These values can be accessed by any command that uses
@@ -106,7 +106,7 @@ options.
"compute orientorder/atom"_compute_orientorder_atom.html, "compute coord/atom"_compute_coord_atom.html, "compute centro/atom"_compute_centro_atom.html
-[Default:]
+[Default:]
The option defaults are {cutoff} = pair style cutoff, {nnn} = 6, {degree} = 6
diff --git a/doc/src/compute_inertia_chunk.txt b/doc/src/compute_inertia_chunk.txt
index 215f3c1a8a60ce0af91e81d8eb01ac0928c029bc..59a459b0d78b677814943c71f98e2f8ace0514ff 100644
--- a/doc/src/compute_inertia_chunk.txt
+++ b/doc/src/compute_inertia_chunk.txt
@@ -23,7 +23,7 @@ compute 1 fluid inertia/chunk molchunk :pre
[Description:]
Define a computation that calculates the inertia tensor for multiple
-chunks of atoms.
+chunks of atoms.
In LAMMPS, chunks are collections of atoms defined by a "compute
chunk/atom"_compute_chunk_atom.html command, which assigns each atom
diff --git a/doc/src/compute_ke_atom_eff.txt b/doc/src/compute_ke_atom_eff.txt
index c2bc90b253babb61c4e999bb39dd0d9059d679b6..8228e13f07c697e32cf678c3e381082d21a653ea 100644
--- a/doc/src/compute_ke_atom_eff.txt
+++ b/doc/src/compute_ke_atom_eff.txt
@@ -48,9 +48,9 @@ thermodynamic output by using the "thermo_modify"_thermo_modify.html
command, as shown in the following example:
compute effTemp all temp/eff
-thermo_style custom step etotal pe ke temp press
+thermo_style custom step etotal pe ke temp press
thermo_modify temp effTemp :pre
-
+
The value of the kinetic energy will be 0.0 for atoms (nuclei or
electrons) not in the specified compute group.
diff --git a/doc/src/compute_ke_eff.txt b/doc/src/compute_ke_eff.txt
index 14fc887c3c001830b24968680162ca5b13a87558..ac8d7e6c01d48b723484e9ff7ab7959e7b97b9e0 100644
--- a/doc/src/compute_ke_eff.txt
+++ b/doc/src/compute_ke_eff.txt
@@ -52,9 +52,9 @@ printed with thermodynamic output by using the
example:
compute effTemp all temp/eff
-thermo_style custom step etotal pe ke temp press
+thermo_style custom step etotal pe ke temp press
thermo_modify temp effTemp :pre
-
+
See "compute temp/eff"_compute_temp_eff.html.
[Output info:]
diff --git a/doc/src/compute_modify.txt b/doc/src/compute_modify.txt
index 77af9121982b20199215ab7785f9a079537b1d45..acf14526a71f64ca59755ac7060c9508fb613250 100644
--- a/doc/src/compute_modify.txt
+++ b/doc/src/compute_modify.txt
@@ -61,4 +61,4 @@ the temperature is correctly normalized.
[Default:]
The option defaults are extra = 2 or 3 for 2d or 3d systems and
-dynamic = no.
+dynamic = no.
diff --git a/doc/src/compute_msd.txt b/doc/src/compute_msd.txt
index 88bf423df699174258ad3866c5293e05340ca6ca..42dbca255d9c389a4efc65a9f7f61c2e43e0b34e 100644
--- a/doc/src/compute_msd.txt
+++ b/doc/src/compute_msd.txt
@@ -44,7 +44,7 @@ proportional to the diffusion coefficient of the diffusing atoms.
The displacement of an atom is from its reference position. This is
normally the original position at the time
-the compute command was issued, unless the {average} keyword is set to {yes}.
+the compute command was issued, unless the {average} keyword is set to {yes}.
The value of the displacement will be
0.0 for atoms not in the specified compute group.
diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt
index 3b6c58c82691f347b28903dfd74f71d93061362a..58378b009bdaa5693fc41f8059b2428d594c7c0b 100644
--- a/doc/src/compute_orientorder_atom.txt
+++ b/doc/src/compute_orientorder_atom.txt
@@ -15,7 +15,7 @@ compute ID group-ID orientorder/atom keyword values ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
orientorder/atom = style name of this compute command :l
one or more keyword/value pairs may be appended :l
-keyword = {cutoff} or {nnn} or {ql}
+keyword = {cutoff} or {nnn} or {ql}
{cutoff} value = distance cutoff
{nnn} value = number of nearest neighbors
{degrees} values = nlvalues, l1, l2,... :pre
@@ -24,30 +24,30 @@ keyword = {cutoff} or {nnn} or {ql}
[Examples:]
-compute 1 all orientorder/atom
+compute 1 all orientorder/atom
compute 1 all orientorder/atom degrees 5 4 6 8 10 12 nnn NULL cutoff 1.5 :pre
[Description:]
-Define a computation that calculates a set of bond-orientational
+Define a computation that calculates a set of bond-orientational
order parameters {Ql} for each atom in a group. These order parameters
were introduced by "Steinhardt et al."_#Steinhardt as a way to
-characterize the local orientational order in atomic structures.
+characterize the local orientational order in atomic structures.
For each atom, {Ql} is a real number defined as follows:
:c,image(Eqs/orientorder.jpg)
-The first equation defines the spherical harmonic order parameters.
-These are complex number components of the 3D analog of the 2D order
-parameter {qn}, which is implemented as LAMMPS compute
-"hexorder/atom"_compute_hexorder_atom.html.
-The summation is over the {nnn} nearest
-neighbors of the central atom.
-The angles theta and phi are the standard spherical polar angles
+The first equation defines the spherical harmonic order parameters.
+These are complex number components of the 3D analog of the 2D order
+parameter {qn}, which is implemented as LAMMPS compute
+"hexorder/atom"_compute_hexorder_atom.html.
+The summation is over the {nnn} nearest
+neighbors of the central atom.
+The angles theta and phi are the standard spherical polar angles
defining the direction of the bond vector {rij}.
The second equation defines {Ql}, which is a
-rotationally invariant scalar quantity obtained by summing
-over all the components of degree {l}.
+rotationally invariant scalar quantity obtained by summing
+over all the components of degree {l}.
The optional keyword {cutoff} defines the distance cutoff
used when searching for neighbors. The default value, also
@@ -56,23 +56,23 @@ by the pair style.
The optional keyword {nnn} defines the number of nearest
neighbors used to calculate {Ql}. The default value is 12.
-If the value is NULL, then all neighbors up to the
+If the value is NULL, then all neighbors up to the
specified distance cutoff are used.
The optional keyword {degrees} defines the list of order parameters to
-be computed. The first argument {nlvalues} is the number of order
+be computed. The first argument {nlvalues} is the number of order
parameters. This is followed by that number of integers giving the
-degree of each order parameter. Because {Q}2 and all odd-degree
-order parameters are zero for atoms in cubic crystals
+degree of each order parameter. Because {Q}2 and all odd-degree
+order parameters are zero for atoms in cubic crystals
(see "Steinhardt"_#Steinhardt), the default order parameters
are {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12. For the
FCC crystal with {nnn}=12, {Q}4 = sqrt(7/3)/8 = 0.19094....
The numerical values of all order parameters up to {Q}12
-for a range of commonly encountered high-symmetry structures are given
+for a range of commonly encountered high-symmetry structures are given
in Table I of "Mickel et al."_#Mickel.
The value of {Ql} is set to zero for atoms not in the
-specified compute group, as well as for atoms that have less than
+specified compute group, as well as for atoms that have less than
{nnn} neighbors within the distance cutoff.
The neighbor list needed to compute this quantity is constructed each
@@ -109,9 +109,9 @@ options.
"compute coord/atom"_compute_coord_atom.html, "compute centro/atom"_compute_centro_atom.html, "compute hexorder/atom"_compute_hexorder_atom.html
-[Default:]
+[Default:]
-The option defaults are {cutoff} = pair style cutoff, {nnn} = 12, {degrees} = 5 4 6 8 9 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12.
+The option defaults are {cutoff} = pair style cutoff, {nnn} = 12, {degrees} = 5 4 6 8 9 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12.
:line
diff --git a/doc/src/compute_plasticity_atom.txt b/doc/src/compute_plasticity_atom.txt
index 5e6b86641f54e6dad49f098e81fa7b0e846c2342..75491cfb146b7be07cdb187c0a782a929ee0da16 100644
--- a/doc/src/compute_plasticity_atom.txt
+++ b/doc/src/compute_plasticity_atom.txt
@@ -30,7 +30,7 @@ The plasticity for a Peridynamic particle is the so-called consistency
parameter (lambda). For elastic deformation lambda = 0, otherwise
lambda > 0 for plastic deformation. For details, see
"(Mitchell)"_#Mitchell and the PDF doc included in the LAMMPS
-distro in "doc/PDF/PDLammps_EPS.pdf"_PDF/PDLammps_EPS.pdf.
+distro in "doc/PDF/PDLammps_EPS.pdf"_PDF/PDLammps_EPS.pdf.
This command can be invoked for one of the Peridynamic "pair
styles"_pair_peri.html: peri/eps.
@@ -57,7 +57,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
"compute damage/atom"_compute_damage_atom.html,
"compute dilatation/atom"_compute_dilatation_atom.html
-[Default:] none
+[Default:] none
:line
diff --git a/doc/src/compute_pressure.txt b/doc/src/compute_pressure.txt
index 06b22b19a28ece39c4ca2b97c7159da2c1642975..28747b7dc5f8168d3bca5f38d9f3be9160022f33 100644
--- a/doc/src/compute_pressure.txt
+++ b/doc/src/compute_pressure.txt
@@ -50,7 +50,7 @@ ordered xx, yy, zz, xy, xz, yz. The equation for the I,J components
(where I and J = x,y,z) is similar to the above formula, except that
the first term uses components of the kinetic energy tensor and the
second term uses components of the virial tensor:
-
+
:c,image(Eqs/pressure_tensor.jpg)
If no extra keywords are listed, the entire equations above are
diff --git a/doc/src/compute_property_atom.txt b/doc/src/compute_property_atom.txt
index 6fe4c79b372052135d4109f533b7c69bca8ce272..dd65729c6c745230ca613c8163b08bcf1f6d5105 100644
--- a/doc/src/compute_property_atom.txt
+++ b/doc/src/compute_property_atom.txt
@@ -80,7 +80,7 @@ input = one or more atom attributes :l
[Examples:]
-compute 1 all property/atom xs vx fx mux
+compute 1 all property/atom xs vx fx mux
compute 2 all property/atom type
compute 1 all property/atom ix iy iz :pre
diff --git a/doc/src/compute_property_chunk.txt b/doc/src/compute_property_chunk.txt
index 578a6df3430c98daac2b42bec8a53fc1fd20b73a..3bed9c06779c4f46ae10011c4b848ee90e23ca5a 100644
--- a/doc/src/compute_property_chunk.txt
+++ b/doc/src/compute_property_chunk.txt
@@ -16,7 +16,7 @@ ID, group-ID are documented in "compute"_compute.html command :ulb,l
property/chunk = style name of this compute command :l
input = one or more attributes :l
attributes = count, id, coord1, coord2, coord3
- count = # of atoms in chunk
+ count = # of atoms in chunk
id = original chunk IDs before compression by "compute chunk/atom"_compute_chunk_atom.html
coord123 = coordinates for spatial bins calculated by "compute chunk/atom"_compute_chunk_atom.html :pre
:ule
diff --git a/doc/src/compute_rigid_local.txt b/doc/src/compute_rigid_local.txt
index 5de9300f196cd2eed412b724d9cda8cf56947694..808ef15e6ddcbb43e4760558636085c8ff173b54 100644
--- a/doc/src/compute_rigid_local.txt
+++ b/doc/src/compute_rigid_local.txt
@@ -18,10 +18,10 @@ rigidID = ID of fix rigid/small command or one of its variants :l
input = one or more rigid body attributes :l
possible attributes = id, mol, mass,
x, y, z, xu, yu, zu, ix, iy, iz
- vx, vy, vz, fx, fy, fz,
+ vx, vy, vz, fx, fy, fz,
omegax, omegay, omegaz,
angmomx, angmomy, angmomz,
- quatw, quati, quatj, quatk,
+ quatw, quati, quatj, quatk,
tqx, tqy, tqz,
inertiax, inertiay, inertiaz
id = atom ID of atom within body which owns body properties
@@ -29,7 +29,7 @@ input = one or more rigid body attributes :l
mass = total mass of body
x,y,z = center of mass coords of body
xu,yu,zu = unwrapped center of mass coords of body
- ix,iy,iz = box image that the center of mass is in
+ ix,iy,iz = box image that the center of mass is in
vx,vy,vz = center of mass velocities
fx,fy,fz = force of center of mass
omegax,omegay,omegaz = angular velocity of body
@@ -71,7 +71,7 @@ it is skipped (only one atom per body is so assigned). If it is the
assigned atom, then the info for that body is output. This means that
information for N bodies is generated. N may be less than the # of
bodies defined by the fix rigid command, if the atoms in some bodies
-are not in the {group-ID}.
+are not in the {group-ID}.
NOTE: Which atom in a body owns the body info is determined internal
to LAMMPS; it's the one nearest the geometric center of the body.
@@ -109,7 +109,7 @@ sigma, etc). Use {xu}, {yu}, {zu} if you want the COM "unwrapped" by
the image flags for each atobody. Unwrapped means that if the body
COM has passed thru a periodic boundary one or more times, the value
is generated what the COM coordinate would be if it had not been
-wrapped back into the periodic box.
+wrapped back into the periodic box.
The image flags for the body can be generated directly using the {ix},
{iy}, {iz} attributes. For periodic dimensions, they specify which
diff --git a/doc/src/compute_saed.txt b/doc/src/compute_saed.txt
index 11be0177dc94c516c014d9d6f4cf975d0d634bbb..658f41cdca212878ef8743e569dbf44f899efa08 100644
--- a/doc/src/compute_saed.txt
+++ b/doc/src/compute_saed.txt
@@ -19,18 +19,18 @@ type1 type2 ... typeN = chemical symbol of each atom type (see valid options bel
zero or more keyword/value pairs may be appended :l
keyword = {Kmax} or {Zone} or {dR_Ewald} or {c} or {manual} or {echo} :l
- {Kmax} value = Maximum distance explored from reciprocal space origin
+ {Kmax} value = Maximum distance explored from reciprocal space origin
(inverse length units)
{Zone} values = z1 z2 z3
- z1,z2,z3 = Zone axis of incident radiation. If z1=z2=z3=0 all
+ z1,z2,z3 = Zone axis of incident radiation. If z1=z2=z3=0 all
reciprocal space will be meshed up to {Kmax}
- {dR_Ewald} value = Thickness of Ewald sphere slice intercepting
+ {dR_Ewald} value = Thickness of Ewald sphere slice intercepting
reciprocal space (inverse length units)
{c} values = c1 c2 c3
- c1,c2,c3 = parameters to adjust the spacing of the reciprocal
+ c1,c2,c3 = parameters to adjust the spacing of the reciprocal
lattice nodes in the h, k, and l directions respectively
- {manual} = flag to use manual spacing of reciprocal lattice points
- based on the values of the {c} parameters
+ {manual} = flag to use manual spacing of reciprocal lattice points
+ based on the values of the {c} parameters
{echo} = flag to provide extra output for debugging purposes :pre
:ule
@@ -44,22 +44,22 @@ fix saed/vtk 1 1 1 c_2 file Ni_000.saed :pre
[Description:]
-Define a computation that calculates electron diffraction intensity as
-described in "(Coleman)"_#saed-Coleman on a mesh of reciprocal lattice nodes
-defined by the entire simulation domain (or manually) using simulated
-radiation of wavelength lambda.
+Define a computation that calculates electron diffraction intensity as
+described in "(Coleman)"_#saed-Coleman on a mesh of reciprocal lattice nodes
+defined by the entire simulation domain (or manually) using simulated
+radiation of wavelength lambda.
-The electron diffraction intensity I at each reciprocal lattice point
+The electron diffraction intensity I at each reciprocal lattice point
is computed from the structure factor F using the equations:
-:c,image(Eqs/compute_saed1.jpg)
+:c,image(Eqs/compute_saed1.jpg)
:c,image(Eqs/compute_saed2.jpg)
-Here, K is the location of the reciprocal lattice node, rj is the
+Here, K is the location of the reciprocal lattice node, rj is the
position of each atom, fj are atomic scattering factors.
-Diffraction intensities are calculated on a three-dimensional mesh of
-reciprocal lattice nodes. The mesh spacing is defined either (a) by
+Diffraction intensities are calculated on a three-dimensional mesh of
+reciprocal lattice nodes. The mesh spacing is defined either (a) by
the entire simulation domain or (b) manually using selected values as
shown in the 2D diagram below.
@@ -74,12 +74,12 @@ average of the (inversed) box lengths with periodic boundary conditions.
Meshes defined by the simulation domain must contain at least one periodic
boundary.
-If the {manual} flag is included, the mesh of reciprocal lattice nodes
-will defined using the {c} values for the spacing along each reciprocal
-lattice axis. Note that manual mapping of the reciprocal space mesh is
-good for comparing diffraction results from multiple simulations; however
-it can reduce the likelihood that Bragg reflections will be satisfied
-unless small spacing parameters <0.05 Angstrom^(-1) are implemented.
+If the {manual} flag is included, the mesh of reciprocal lattice nodes
+will defined using the {c} values for the spacing along each reciprocal
+lattice axis. Note that manual mapping of the reciprocal space mesh is
+good for comparing diffraction results from multiple simulations; however
+it can reduce the likelihood that Bragg reflections will be satisfied
+unless small spacing parameters <0.05 Angstrom^(-1) are implemented.
Meshes with manual spacing do not require a periodic boundary.
The limits of the reciprocal lattice mesh are determined by the use of
@@ -98,17 +98,17 @@ in the below image.
:c,image(JPG/saed_ewald_intersect_small.jpg,JPG/saed_ewald_intersect.jpg)
-The atomic scattering factors, fj, accounts for the reduction in
-diffraction intensity due to Compton scattering. Compute saed uses
-analytical approximations of the atomic scattering factors that vary
-for each atom type (type1 type2 ... typeN) and angle of diffraction.
+The atomic scattering factors, fj, accounts for the reduction in
+diffraction intensity due to Compton scattering. Compute saed uses
+analytical approximations of the atomic scattering factors that vary
+for each atom type (type1 type2 ... typeN) and angle of diffraction.
The analytic approximation is computed using the formula
"(Brown)"_#Brown:
:c,image(Eqs/compute_saed3.jpg)
-Coefficients parameterized by "(Fox)"_#Fox are assigned for each
-atom type designating the chemical symbol and charge of each atom
+Coefficients parameterized by "(Fox)"_#Fox are assigned for each
+atom type designating the chemical symbol and charge of each atom
type. Valid chemical symbols for compute saed are:
H: He: Li: Be: B:
@@ -133,14 +133,14 @@ type. Valid chemical symbols for compute saed are:
Cm: Bk: Cf:tb(c=5,s=:)
-If the {echo} keyword is specified, compute saed will provide extra
-reporting information to the screen.
+If the {echo} keyword is specified, compute saed will provide extra
+reporting information to the screen.
[Output info:]
-This compute calculates a global vector. The length of the vector is
-the number of reciprocal lattice nodes that are explored by the mesh.
-The entries of the global vector are the computed diffraction
+This compute calculates a global vector. The length of the vector is
+the number of reciprocal lattice nodes that are explored by the mesh.
+The entries of the global vector are the computed diffraction
intensities as described above.
The vector can be accessed by any command that uses global values
@@ -148,21 +148,21 @@ from a compute as input. See "this
section"_Section_howto.html#howto_15 for an overview of LAMMPS output
options.
-All array values calculated by this compute are "intensive".
+All array values calculated by this compute are "intensive".
-[Restrictions:]
+[Restrictions:]
This compute is part of the USER-DIFFRACTION package. It is only
enabled if LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
-The compute_saed command does not work for triclinic cells.
+The compute_saed command does not work for triclinic cells.
-[Related commands:]
+[Related commands:]
"fix saed_vtk"_fix_saed_vtk.html, "compute xrd"_compute_xrd.html
-[Default:]
+[Default:]
The option defaults are Kmax = 1.70, Zone 1 0 0, c 1 1 1, dR_Ewald =
0.01.
@@ -174,7 +174,7 @@ The option defaults are Kmax = 1.70, Zone 1 0 0, c 1 1 1, dR_Ewald =
(2013).
:link(Brown)
-[(Brown)] Brown et al. International Tables for Crystallography
+[(Brown)] Brown et al. International Tables for Crystallography
Volume C: Mathematical and Chemical Tables, 554-95 (2004).
:link(Fox)
diff --git a/doc/src/compute_smd_damage.txt b/doc/src/compute_smd_damage.txt
index 0d92132a25bb823dceadf20788003f8f4f31b93f..30ca114fb3438741058a97d93511c931376c1380 100644
--- a/doc/src/compute_smd_damage.txt
+++ b/doc/src/compute_smd_damage.txt
@@ -22,7 +22,7 @@ compute 1 all smd/damage :pre
[Description:]
Define a computation that calculates the damage status of SPH particles
-according to the damage model which is defined via the SMD SPH pair styles, e.g., the maximum plastic strain failure criterion.
+according to the damage model which is defined via the SMD SPH pair styles, e.g., the maximum plastic strain failure criterion.
See "this PDF guide"_USER/smd/SMD_LAMMPS_userguide.pdf to use Smooth Mach Dynamics in LAMMPS.
diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt
index 7f10fdbcceb83fa0113e60226a9fa0dcd7a2fcbb..82c2ba93aa1714e672d6d7972919e9ef0b4d1e44 100644
--- a/doc/src/compute_sna_atom.txt
+++ b/doc/src/compute_sna_atom.txt
@@ -31,7 +31,7 @@ keyword = {diagonal} or {rmin0} or {switchflag} :l
{2} = subset satisfying j1 == j2 == j3
{3} = subset satisfying j2 <= j1 <= j
{rmin0} value = parameter in distance to angle conversion (distance units)
- {switchflag} value = {0} or {1}
+ {switchflag} value = {0} or {1}
{0} = do not use switching function
{1} = use switching function :pre
:ule
@@ -60,12 +60,12 @@ onto the 3-sphere, the surface of the unit ball in a four-dimensional
space. The radial distance {r} within {R_ii'} is mapped on to a third
polar angle {theta0} defined by,
-:c,image(Eqs/compute_sna_atom1.jpg)
+:c,image(Eqs/compute_sna_atom1.jpg)
In this way, all possible neighbor positions are mapped on to a subset
of the 3-sphere. Points south of the latitude {theta0max=rfac0*Pi}
are excluded.
-
+
The natural basis for functions on the 3-sphere is formed by the 4D
hyperspherical harmonics {U^j_m,m'(theta, phi, theta0).} These
functions are better known as {D^j_m,m',} the elements of the Wigner
@@ -78,7 +78,7 @@ radial distance. Expanding this density function as a generalized
Fourier series in the basis functions, we can write each Fourier
coefficient as
-:c,image(Eqs/compute_sna_atom2.jpg)
+:c,image(Eqs/compute_sna_atom2.jpg)
The {w_i'} neighbor weights are dimensionless numbers that are chosen
to distinguish atoms of different types, while the central atom is
@@ -86,7 +86,7 @@ arbitrarily assigned a unit weight. The function {fc(r)} ensures that
the contribution of each neighbor atom goes smoothly to zero at
{R_ii'}:
-:c,image(Eqs/compute_sna_atom4.jpg)
+:c,image(Eqs/compute_sna_atom4.jpg)
The expansion coefficients {u^j_m,m'} are complex-valued and they are
not directly useful as descriptors, because they are not invariant
@@ -94,7 +94,7 @@ under rotation of the polar coordinate frame. However, the following
scalar triple products of expansion coefficients can be shown to be
real-valued and invariant under rotation "(Bartok)"_#Bartok2010.
-:c,image(Eqs/compute_sna_atom3.jpg)
+:c,image(Eqs/compute_sna_atom3.jpg)
The constants {H^jmm'_j1m1m1'_j2m2m2'} are coupling coefficients,
analogous to Clebsch-Gordan coefficients for rotations on the
@@ -112,17 +112,17 @@ atom.
Compute {snad/atom} calculates the derivative of the bispectrum components
summed separately for each atom type:
-:c,image(Eqs/compute_sna_atom5.jpg)
+:c,image(Eqs/compute_sna_atom5.jpg)
The sum is over all atoms {i'} of atom type {I}. For each atom {i},
this compute evaluates the above expression for each direction, each
atom type, and each bispectrum component. See section below on output
for a detailed explanation.
-
+
Compute {snav/atom} calculates the virial contribution due to the
derivatives:
-:c,image(Eqs/compute_sna_atom6.jpg)
+:c,image(Eqs/compute_sna_atom6.jpg)
Again, the sum is over all atoms {i'} of atom type {I}. For each atom
{i}, this compute evaluates the above expression for each of the six
@@ -140,7 +140,7 @@ too frequently.
The argument {rcutfac} is a scale factor that controls the ratio of
atomic radius to radial cutoff distance.
-
+
The argument {rfac0} and the optional keyword {rmin0} define the
linear mapping from radial distance to polar angle {theta0} on the
3-sphere.
@@ -176,18 +176,18 @@ each column depend on the values of {twojmax} and {diagonal}, as
described by the following piece of python code:
for j1 in range(0,twojmax+1):
- if(diagonal==2):
+ if(diagonal==2):
print j1/2.,j1/2.,j1/2.
elif(diagonal==1):
- for j in range(0,min(twojmax,2*j1)+1,2):
+ for j in range(0,min(twojmax,2*j1)+1,2):
print j1/2.,j1/2.,j/2.
elif(diagonal==0):
for j2 in range(0,j1+1):
- for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
+ for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
print j1/2.,j2/2.,j/2.
elif(diagonal==3):
for j2 in range(0,j1+1):
- for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
+ for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
if (j>=j1): print j1/2.,j2/2.,j/2. :pre
Compute {snad/atom} evaluates a per-atom array. The columns are
@@ -227,7 +227,7 @@ The optional keyword defaults are {diagonal} = 0, {rmin0} = 0,
:line
:link(Thompson2014)
-[(Thompson)] Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint
+[(Thompson)] Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint
available at "arXiv:1409.3880"_http://arxiv.org/abs/1409.3880
:link(Bartok2010)
@@ -235,7 +235,7 @@ available at "arXiv:1409.3880"_http://arxiv.org/abs/1409.3880
:link(Meremianin2006)
[(Meremianin)] Meremianin, J. Phys. A, 39, 3099 (2006).
-
+
:link(Varshalovich1987)
[(Varshalovich)] Varshalovich, Moskalev, Khersonskii, Quantum Theory
of Angular Momentum, World Scientific, Singapore (1987).
diff --git a/doc/src/compute_tally.txt b/doc/src/compute_tally.txt
index 14b5e17a8d265a03c00498e0c6ac04244080c6bb..95ef4a553b8df78af94dd0d51a7fc48c12d313fb 100644
--- a/doc/src/compute_tally.txt
+++ b/doc/src/compute_tally.txt
@@ -88,7 +88,7 @@ potentials only include the pair potential portion of the EAM
interaction when used by this compute, not the embedding term. Also
bonded or Kspace interactions do not contribute to this compute.
-[Related commands:]
+[Related commands:]
{compute group/group}_compute_group_group.html, {compute
heat/flux}_compute_heat_flux.html
diff --git a/doc/src/compute_temp_cs.txt b/doc/src/compute_temp_cs.txt
index 46846d6ee5503531663204996603b51434331f64..0c22267daa86f1924f6f815701eb8f473362925c 100644
--- a/doc/src/compute_temp_cs.txt
+++ b/doc/src/compute_temp_cs.txt
@@ -16,7 +16,7 @@ ID, group-ID are documented in "compute"_compute.html command
temp/cs = style name of this compute command
group1 = group-ID of either cores or shells
group2 = group-ID of either shells or cores :ul
-
+
[Examples:]
compute oxygen_c-s all temp/cs O_core O_shell
@@ -64,7 +64,7 @@ calculated by this compute for use in the computation of a pressure
tensor. The formula for the components of the tensor is the same as
the above formula, except that v^2 is replaced by vx*vy for the xy
component, etc. The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz. In contrast to the temperature, the velocity of
+zz, xy, xz, yz. In contrast to the temperature, the velocity of
each core or shell atom is taken individually.
The change this fix makes to core/shell atom velocities is essentially
diff --git a/doc/src/compute_temp_drude.txt b/doc/src/compute_temp_drude.txt
index 47f0702d517154e36f5f4de90a5366fbe8cd0c7b..169b8d588086cefdac9aa0db42fc05ab95b18587 100644
--- a/doc/src/compute_temp_drude.txt
+++ b/doc/src/compute_temp_drude.txt
@@ -14,7 +14,7 @@ compute ID group-ID temp/drude :pre
ID, group-ID are documented in "compute"_compute.html command
temp/drude = style name of this compute command :ul
-
+
[Examples:]
compute TDRUDE all temp/drude :pre
@@ -68,7 +68,7 @@ are "extensive".
[Restrictions:]
The number of degrees of freedom contributing to the temperature is
-assumed to be constant for the duration of the run unless the
+assumed to be constant for the duration of the run unless the
{fix_modify} command sets the option {dynamic yes}.
[Related commands:]
diff --git a/doc/src/compute_temp_eff.txt b/doc/src/compute_temp_eff.txt
index 905369fbfd301d17879d32fe95ff1747bf20b233..409319edcb9f3a89ffc38d43892a8539073c13ba 100644
--- a/doc/src/compute_temp_eff.txt
+++ b/doc/src/compute_temp_eff.txt
@@ -49,9 +49,9 @@ reported by LAMMPS in the thermodynamic quantities reported via the
example:
compute effTemp all temp/eff
-thermo_style custom step etotal pe ke temp press
+thermo_style custom step etotal pe ke temp press
thermo_modify temp effTemp :pre
-
+
A 6-component kinetic energy tensor is also calculated by this compute
for use in the computation of a pressure tensor. The formula for the
components of the tensor is the same as the above formula, except that
@@ -80,7 +80,7 @@ is independent of the number of atoms in the simulation. The vector
values are "extensive", meaning they scale with the number of atoms in
the simulation.
-[Restrictions:]
+[Restrictions:]
This compute is part of the USER-EFF package. It is only enabled if
LAMMPS was built with that package. See the "Making
diff --git a/doc/src/compute_temp_region.txt b/doc/src/compute_temp_region.txt
index 552468454ebc0582bd61847a8876f44b7a85b90e..3e4a80db8dd1ff4cf2c0cee248754bf2f2721158 100644
--- a/doc/src/compute_temp_region.txt
+++ b/doc/src/compute_temp_region.txt
@@ -68,7 +68,7 @@ temp/berendsen"_fix_temp_berendsen.html, and "fix
langevin"_fix_langevin.html. This means that when this compute
is used to calculate the temperature for any of the thermostatting
fixes via the "fix modify temp"_fix_modify.html command, the thermostat
-will operate only on atoms that are currently in the geometric
+will operate only on atoms that are currently in the geometric
region.
Unlike other compute styles that calculate temperature, this compute
diff --git a/doc/src/compute_temp_sphere.txt b/doc/src/compute_temp_sphere.txt
index 4428fc3166ae6ffb5217d287013f8a8caf8784f8..9e9dff2cb6dc149e5834043a7f420f968666f15a 100755
--- a/doc/src/compute_temp_sphere.txt
+++ b/doc/src/compute_temp_sphere.txt
@@ -122,7 +122,7 @@ vector values will be in energy "units"_units.html.
This fix requires that atoms store torque and angular velocity (omega)
and a radius as defined by the "atom_style sphere"_atom_style.html
-command.
+command.
All particles in the group must be finite-size spheres, or point
particles with radius = 0.0.
diff --git a/doc/src/compute_ti.txt b/doc/src/compute_ti.txt
index 71b62281dc36dae94a1c56c75043631b176128fa..733954d146bc9ec9b90c821f45432115638db7fc 100644
--- a/doc/src/compute_ti.txt
+++ b/doc/src/compute_ti.txt
@@ -6,7 +6,7 @@
:line
-compute ti command :h3
+compute ti command :h3
[Syntax:]
@@ -35,7 +35,7 @@ keyword = pair style (lj/cut, gauss, born, etc) or {tail} or {kspace} :l
compute 1 all ti lj/cut 1 v_lj v_dlj coul/long 2 v_c v_dc kspace 1 v_ks v_dks
compute 1 all ti lj/cut 1*3 v_lj v_dlj coul/long * v_c v_dc kspace * v_ks v_dks :pre
-[Description:]
+[Description:]
Define a computation that calculates the derivative of the interaction
potential with respect to {lambda}, the coupling parameter used in a
@@ -107,7 +107,7 @@ du/dl can be found in the paper by "Eike"_#Eike.
:line
-[Output info:]
+[Output info:]
This compute calculates a global scalar, namely dUs/dlambda. This
value can be used by any command that uses a global scalar value from
diff --git a/doc/src/compute_voronoi_atom.txt b/doc/src/compute_voronoi_atom.txt
index 899fc8438818907acee23696f7392ffd1b74f31f..ea573a135679df497f442bd623ffbef12c7a3634 100644
--- a/doc/src/compute_voronoi_atom.txt
+++ b/doc/src/compute_voronoi_atom.txt
@@ -15,7 +15,7 @@ compute ID group-ID voronoi/atom keyword arg ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
voronoi/atom = style name of this compute command :l
zero or more keyword/value pairs may be appended :l
-keyword = {only_group} or {surface} or {radius} or {edge_histo} or {edge_threshold}
+keyword = {only_group} or {surface} or {radius} or {edge_histo} or {edge_threshold}
or {face_threshold} or {neighbors} or {peratom} :l
{only_group} = no arg
{occupation} = no arg
@@ -25,7 +25,7 @@ or {face_threshold} or {neighbors} or {peratom} :l
{radius} arg = v_r
v_r = radius atom style variable for a poly-disperse Voronoi tessellation
{edge_histo} arg = maxedge
- maxedge = maximum number of Voronoi cell edges to be accounted in the histogram
+ maxedge = maximum number of Voronoi cell edges to be accounted in the histogram
{edge_threshold} arg = minlength
minlength = minimum length for an edge to be counted
{face_threshold} arg = minarea
@@ -38,7 +38,7 @@ or {face_threshold} or {neighbors} or {peratom} :l
compute 1 all voronoi/atom
compute 2 precipitate voronoi/atom surface matrix
-compute 3b precipitate voronoi/atom radius v_r
+compute 3b precipitate voronoi/atom radius v_r
compute 4 solute voronoi/atom only_group
compute 5 defects voronoi/atom occupation
compute 6 all voronoi/atom neighbors yes :pre
@@ -53,11 +53,11 @@ in the group.
By default two per-atom quantities are calculated by this compute.
The first is the volume of the Voronoi cell around each atom. Any
point in an atom's Voronoi cell is closer to that atom than any other.
-The second is the number of faces of the Voronoi cell. This is
+The second is the number of faces of the Voronoi cell. This is
equal to the number of nearest neighbors of the central atom,
-plus any exterior faces (see note below). If the {peratom} keyword
-is set to "no", the per-atom quantities are still calculated,
-but they are not accessible.
+plus any exterior faces (see note below). If the {peratom} keyword
+is set to "no", the per-atom quantities are still calculated,
+but they are not accessible.
:line
@@ -122,23 +122,23 @@ to locate vacancies (the coordinates are given by the atom coordinates
at the time step when the compute was first invoked), while column two
data can be used to identify interstitial atoms.
-If the {neighbors} value is set to yes, then
+If the {neighbors} value is set to yes, then
this compute creates a local array with 3 columns. There
-is one row for each face of each Voronoi cell. The
-3 columns are the atom ID of the atom that owns the cell,
-the atom ID of the atom in the neighboring cell
-(or zero if the face is external), and the area of the face.
+is one row for each face of each Voronoi cell. The
+3 columns are the atom ID of the atom that owns the cell,
+the atom ID of the atom in the neighboring cell
+(or zero if the face is external), and the area of the face.
The array can be accessed by any command that
uses local values from a compute as input. See "this
section"_Section_howto.html#howto_15 for an overview of LAMMPS output
-options. More specifically, the array can be accessed by a
+options. More specifically, the array can be accessed by a
"dump local"_dump.html command to write a file containing
all the Voronoi neighbors in a system:
compute 6 all voronoi/atom neighbors yes
dump d2 all local 1 dump.neighbors index c_6\[1\] c_6\[2\] c_6\[3\] :pre
-If the {face_threshold} keyword is used, then only faces
+If the {face_threshold} keyword is used, then only faces
with areas greater than the threshold are stored.
:line
@@ -190,7 +190,7 @@ per-atom values from a compute as input. See "Section
6.15"_Section_howto.html#howto_15 for an overview of LAMMPS output
options. If the {peratom} keyword is set to "no", the per-atom array
is still created, but it is not accessible.
-
+
If the {edge_histo} keyword is used, then this compute generates a
global vector of length {maxedge}+1, containing a histogram of the
number of edges per face.
diff --git a/doc/src/compute_xrd.txt b/doc/src/compute_xrd.txt
index dc0eff03daa7281bdd123facd0f6a43bbeeb51fd..1a151d63f9157380349a55d2f4a49d2ac806a4a2 100644
--- a/doc/src/compute_xrd.txt
+++ b/doc/src/compute_xrd.txt
@@ -20,21 +20,21 @@ type1 type2 ... typeN = chemical symbol of each atom type (see valid options bel
zero or more keyword/value pairs may be appended :l
keyword = {2Theta} or {c} or {LP} or {manual} or {echo} :l
{2Theta} values = Min2Theta Max2Theta
- Min2Theta,Max2Theta = minimum and maximum 2 theta range to explore
+ Min2Theta,Max2Theta = minimum and maximum 2 theta range to explore
(radians or degrees)
{c} values = c1 c2 c3
- c1,c2,c3 = parameters to adjust the spacing of the reciprocal
+ c1,c2,c3 = parameters to adjust the spacing of the reciprocal
lattice nodes in the h, k, and l directions respectively
{LP} value = switch to apply Lorentz-polarization factor
0/1 = off/on
- {manual} = flag to use manual spacing of reciprocal lattice points
- based on the values of the {c} parameters
+ {manual} = flag to use manual spacing of reciprocal lattice points
+ based on the values of the {c} parameters
{echo} = flag to provide extra output for debugging purposes :pre
:ule
[Examples:]
-compute 1 all xrd 1.541838 Al O 2Theta 0.087 0.87 c 1 1 1 LP 1 echo
+compute 1 all xrd 1.541838 Al O 2Theta 0.087 0.87 c 1 1 1 LP 1 echo
compute 2 all xrd 1.541838 Al O 2Theta 10 100 c 0.05 0.05 0.05 LP 1 manual :pre
fix 1 all ave/histo/weight 1 1 1 0.087 0.87 250 c_1\[1\] c_1\[2\] mode vector file Rad2Theta.xrd
@@ -43,11 +43,11 @@ fix 2 all ave/histo/weight 1 1 1 10 100 250 c_2\[1\] c_2\[2\] mode vector file D
[Description:]
Define a computation that calculates x-ray diffraction intensity as described
-in "(Coleman)"_#xrd-Coleman on a mesh of reciprocal lattice nodes defined
+in "(Coleman)"_#xrd-Coleman on a mesh of reciprocal lattice nodes defined
by the entire simulation domain (or manually) using a simulated radiation
-of wavelength lambda.
+of wavelength lambda.
-The x-ray diffraction intensity, I, at each reciprocal lattice point, k,
+The x-ray diffraction intensity, I, at each reciprocal lattice point, k,
is computed from the structure factor, F, using the equations:
:c,image(Eqs/compute_xrd1.jpg)
@@ -55,14 +55,14 @@ is computed from the structure factor, F, using the equations:
:c,image(Eqs/compute_xrd3.jpg)
:c,image(Eqs/compute_xrd4.jpg)
-Here, K is the location of the reciprocal lattice node, rj is the
-position of each atom, fj are atomic scattering factors, LP is the
-Lorentz-polarization factor, and theta is the scattering angle of
-diffraction. The Lorentz-polarization factor can be turned off using
+Here, K is the location of the reciprocal lattice node, rj is the
+position of each atom, fj are atomic scattering factors, LP is the
+Lorentz-polarization factor, and theta is the scattering angle of
+diffraction. The Lorentz-polarization factor can be turned off using
the optional {LP} keyword.
-Diffraction intensities are calculated on a three-dimensional mesh of
-reciprocal lattice nodes. The mesh spacing is defined either (a)
+Diffraction intensities are calculated on a three-dimensional mesh of
+reciprocal lattice nodes. The mesh spacing is defined either (a)
by the entire simulation domain or (b) manually using selected values as
shown in the 2D diagram below.
@@ -101,8 +101,8 @@ The analytic approximation is computed using the formula
:c,image(Eqs/compute_xrd5.jpg)
-Coefficients parameterized by "(Peng)"_#Peng are assigned for each
-atom type designating the chemical symbol and charge of each atom
+Coefficients parameterized by "(Peng)"_#Peng are assigned for each
+atom type designating the chemical symbol and charge of each atom
type. Valid chemical symbols for compute xrd are:
H| He1-| He| Li| Li1+|
@@ -148,39 +148,39 @@ type. Valid chemical symbols for compute xrd are:
Np4+| Np6+| Pu| Pu3+| Pu4+|
Pu6+| Am| Cm| Bk| Cf :tb(c=5,s=|)
-If the {echo} keyword is specified, compute xrd will provide extra
-reporting information to the screen.
+If the {echo} keyword is specified, compute xrd will provide extra
+reporting information to the screen.
[Output info:]
-This compute calculates a global array. The number of rows in the
-array is the number of reciprocal lattice nodes that are explored
-which by the mesh. The global array has 2 columns.
+This compute calculates a global array. The number of rows in the
+array is the number of reciprocal lattice nodes that are explored
+which by the mesh. The global array has 2 columns.
The first column contains the diffraction angle in the units (radians
-or degrees) provided with the {2Theta} values. The second column contains
+or degrees) provided with the {2Theta} values. The second column contains
the computed diffraction intensities as described above.
The array can be accessed by any command that uses global values from
a compute as input. See "this section"_Section_howto.html#howto_15
for an overview of LAMMPS output options.
-All array values calculated by this compute are "intensive".
+All array values calculated by this compute are "intensive".
-[Restrictions:]
+[Restrictions:]
This compute is part of the USER-DIFFRACTION package. It is only
enabled if LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
-The compute_xrd command does not work for triclinic cells.
+The compute_xrd command does not work for triclinic cells.
-[Related commands:]
+[Related commands:]
"fix ave/histo"_fix_ave_histo.html,
"compute saed"_compute_saed.html
-[Default:]
+[Default:]
The option defaults are 2Theta = 1 179 (degrees), c = 1 1 1, LP = 1,
no manual flag, no echo flag.
@@ -192,7 +192,7 @@ no manual flag, no echo flag.
(2013).
:link(Colliex)
-[(Colliex)] Colliex et al. International Tables for Crystallography
+[(Colliex)] Colliex et al. International Tables for Crystallography
Volume C: Mathematical and Chemical Tables, 249-429 (2004).
:link(Peng)
diff --git a/doc/src/create_atoms.txt b/doc/src/create_atoms.txt
index 06323540359a58c07451df5caf7837d0e6092b51..7f9b253abb3037abfecbe8780a9ee4dd256a7db1 100644
--- a/doc/src/create_atoms.txt
+++ b/doc/src/create_atoms.txt
@@ -48,7 +48,7 @@ keyword = {mol} or {basis} or {remap} or {var} or {set} or {units} :l
create_atoms 1 box
create_atoms 3 region regsphere basis 2 3
-create_atoms 3 single 0 0 5
+create_atoms 3 single 0 0 5
create_atoms 1 box var v set x xpos set y ypos :pre
[Description:]
@@ -245,7 +245,7 @@ style. A {box} value selects standard distance units as defined by
the "units"_units.html command, e.g. Angstroms for units = real or
metal. A {lattice} value means the distance units are in lattice
spacings.
-
+
:line
Atom IDs are assigned to created atoms in the following way. The
diff --git a/doc/src/delete_bonds.txt b/doc/src/delete_bonds.txt
index ddd03626b6625deee1daeae637daca2574b301f7..b1137a22881213506c8921b9e422d0d9f2e33253 100644
--- a/doc/src/delete_bonds.txt
+++ b/doc/src/delete_bonds.txt
@@ -121,7 +121,7 @@ The {special} keyword is invoked at the end of the delete_bonds
operation, after (optional) removal. It re-computes the pairwise 1-2,
1-3, 1-4 weighting list. The weighting list computation treats
turned-off bonds the same as turned-on. Thus, turned-off bonds must
-be removed if you wish to change the weighting list.
+be removed if you wish to change the weighting list.
Note that the choice of {remove} and {special} options affects how
1-2, 1-3, 1-4 pairwise interactions will be computed across bonds that
diff --git a/doc/src/dielectric.txt b/doc/src/dielectric.txt
index 7f21a3dc79c0408d43837b23a576914037005c3c..e98badf87b72c94b3a308c806044499966d76463 100644
--- a/doc/src/dielectric.txt
+++ b/doc/src/dielectric.txt
@@ -6,7 +6,7 @@
:line
-dielectric command :h3
+dielectric command :h3
[Syntax:]
diff --git a/doc/src/dihedral_class2.txt b/doc/src/dihedral_class2.txt
index 3c92eb0faf4c6ea817dcf19a6a7ad1de53a35c48..bc32dc90d36a8de4c8d712096e0b6efc032fa8ba 100644
--- a/doc/src/dihedral_class2.txt
+++ b/doc/src/dihedral_class2.txt
@@ -17,10 +17,10 @@ dihedral_style class2 :pre
dihedral_style class2
dihedral_coeff 1 100 75 100 70 80 60
-dihedral_coeff * mbt 3.5945 0.1704 -0.5490 1.5228
+dihedral_coeff * mbt 3.5945 0.1704 -0.5490 1.5228
dihedral_coeff * ebt 0.3417 0.3264 -0.9036 0.1368 0.0 -0.8080 1.0119 1.1010
-dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270
-dihedral_coeff * aat -13.5271 110.2453 105.1270
+dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270
+dihedral_coeff * aat -13.5271 110.2453 105.1270
dihedral_coeff * bb13 0.0 1.0119 1.1010 :pre
[Description:]
diff --git a/doc/src/dihedral_fourier.txt b/doc/src/dihedral_fourier.txt
index 0a7a28c6e8ef00b7f47ddc9c7fdd8f381bcd621a..5682309b83df3c263374b1415685d64c084ae611 100644
--- a/doc/src/dihedral_fourier.txt
+++ b/doc/src/dihedral_fourier.txt
@@ -66,7 +66,7 @@ more instructions on how to use the accelerated styles effectively.
[Restrictions:]
This angle style can only be used if LAMMPS was built with the
-USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
+USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
diff --git a/doc/src/dihedral_nharmonic.txt b/doc/src/dihedral_nharmonic.txt
index 8c66c30fc1a990094c8a68528e97c52b55d16cf2..0df28a05d461553231818882ee616d9bdaa15dba 100644
--- a/doc/src/dihedral_nharmonic.txt
+++ b/doc/src/dihedral_nharmonic.txt
@@ -63,7 +63,7 @@ more instructions on how to use the accelerated styles effectively.
[Restrictions:]
This angle style can only be used if LAMMPS was built with the
-USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
+USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
diff --git a/doc/src/dihedral_quadratic.txt b/doc/src/dihedral_quadratic.txt
index 4ab5eadf2f1ccfb4cc1e5d95ab98d24402542017..526b469f635626654f73535995bab5019319a028 100644
--- a/doc/src/dihedral_quadratic.txt
+++ b/doc/src/dihedral_quadratic.txt
@@ -33,7 +33,7 @@ above, or in the data file or restart files read by the
"read_data"_read_data.html or "read_restart"_read_restart.html
commands:
-K (energy/radian^2)
+K (energy/radian^2)
phi0 (degrees) :ul
:line
@@ -64,7 +64,7 @@ more instructions on how to use the accelerated styles effectively.
[Restrictions:]
This angle style can only be used if LAMMPS was built with the
-USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
+USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
diff --git a/doc/src/dihedral_spherical.txt b/doc/src/dihedral_spherical.txt
index 86d22977f460a5f2b537dd3ed83e6a2ecb01fc08..3f888db01b2f2ee8b6f98077a6e5bf026e5e9474 100644
--- a/doc/src/dihedral_spherical.txt
+++ b/doc/src/dihedral_spherical.txt
@@ -14,7 +14,7 @@ dihedral_style spherical :pre
[Examples:]
-dihedral_coeff 1 1 286.1 1 124 1 1 90.0 0 1 90.0 0
+dihedral_coeff 1 1 286.1 1 124 1 1 90.0 0 1 90.0 0
dihedral_coeff 1 3 286.1 1 114 1 1 90 0 1 90.0 0 &
17.3 0 0.0 0 1 158 1 0 0.0 0 &
15.1 0 0.0 0 0 0.0 0 1 167.3 1 :pre
@@ -76,7 +76,7 @@ wn (typically 0.0 or 1.0) :ul
[Restrictions:]
This dihedral style can only be used if LAMMPS was built with the
-USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
+USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
diff --git a/doc/src/dump.txt b/doc/src/dump.txt
index 8173de82d73e0fcd8427a494c2418bde7fed510e..e384d2182aa8d4fe903668907363e14bfcf038f3 100644
--- a/doc/src/dump.txt
+++ b/doc/src/dump.txt
@@ -5,7 +5,7 @@
:link(lc,Section_commands.html#comm)
:line
-
+
dump command :h3
"dump custom/vtk"_dump_custom_vtk.html command :h3
"dump h5md"_dump_h5md.html command :h3
@@ -55,7 +55,7 @@ args = list of arguments for a particular style :l
{custom} or {custom/gz} or {custom/mpiio} args = list of atom attributes
possible attributes = id, mol, proc, procp1, type, element, mass,
- x, y, z, xs, ys, zs, xu, yu, zu,
+ x, y, z, xs, ys, zs, xu, yu, zu,
xsu, ysu, zsu, ix, iy, iz,
vx, vy, vz, fx, fy, fz,
q, mux, muy, muz, mu,
@@ -211,7 +211,7 @@ bounding box which encloses the triclinic simulation box is output,
along with the 3 tilt factors (xy, xz, yz) of the triclinic box,
formatted as follows:
-ITEM: BOX BOUNDS xy xz yz xx yy zz
+ITEM: BOX BOUNDS xy xz yz xx yy zz
xlo_bound xhi_bound xy
ylo_bound yhi_bound xz
zlo_bound zhi_bound yz :pre
@@ -305,8 +305,8 @@ by the GROMACS molecular dynamics package, and described
The precision used in XTC files can be adjusted via the
"dump_modify"_dump_modify.html command. The default value of 1000
means that coordinates are stored to 1/1000 nanometer accuracy. XTC
-files are portable binary files written in the NFS XDR data format,
-so that any machine which supports XDR should be able to read them.
+files are portable binary files written in the NFS XDR data format,
+so that any machine which supports XDR should be able to read them.
The number of atoms per snapshot cannot change with the {xtc} style.
The {unwrap} option of the "dump_modify"_dump_modify.html command allows
XTC coordinates to be written "unwrapped" by the image flags for each
@@ -499,7 +499,7 @@ values.
Here is an example of how to dump bond info for a system, including
the distance and energy of each bond:
-compute 1 all property/local batom1 batom2 btype
+compute 1 all property/local batom1 batom2 btype
compute 2 all bond/local dist eng
dump 1 all local 1000 tmp.dump index c_1\[1\] c_1\[2\] c_1\[3\] c_2\[1\] c_2\[2\] :pre
diff --git a/doc/src/dump_custom_vtk.txt b/doc/src/dump_custom_vtk.txt
index 7c577d4351d80189647177db13fb7f1ebd24aecc..8cb90c08320464f71a03010cce55ca6900830264 100644
--- a/doc/src/dump_custom_vtk.txt
+++ b/doc/src/dump_custom_vtk.txt
@@ -5,7 +5,7 @@
:link(lc,Section_commands.html#comm)
:line
-
+
dump custom/vtk command :h3
[Syntax:]
@@ -20,7 +20,7 @@ file = name of file to write dump info to :l
args = list of arguments for a particular style :l
{custom/vtk} args = list of atom attributes
possible attributes = id, mol, proc, procp1, type, element, mass,
- x, y, z, xs, ys, zs, xu, yu, zu,
+ x, y, z, xs, ys, zs, xu, yu, zu,
xsu, ysu, zsu, ix, iy, iz,
vx, vy, vz, fx, fy, fz,
q, mux, muy, muz, mu,
diff --git a/doc/src/dump_image.txt b/doc/src/dump_image.txt
index b2491721ecd9350052efe65b1ccf2654ca71e14c..f5085846df1fc2d988af8379479fd6822c04e11d 100644
--- a/doc/src/dump_image.txt
+++ b/doc/src/dump_image.txt
@@ -587,7 +587,7 @@ b) Use the freely available mplayer or ffplay tool to view a
movie. Both are available for multiple OSes and support a large
variety of file formats and decoders. :l
-% mplayer foo.mpg
+% mplayer foo.mpg
% ffplay bar.avi :pre
c) Use the "Pizza.py"_http://www.sandia.gov/~sjplimp/pizza.html
@@ -631,9 +631,9 @@ Note that since FFmpeg is run as an external program via a pipe,
LAMMPS has limited control over its execution and no knowledge about
errors and warnings printed by it. Those warnings and error messages
will be printed to the screen only. Due to the way image data is
-communicated to FFmpeg, it will often print the message
+communicated to FFmpeg, it will often print the message
-pipe:: Input/output error :pre
+pipe:: Input/output error :pre
which can be safely ignored. Other warnings
and errors have to be addressed according to the FFmpeg documentation.
diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index c236aa284dc904912178f6502a2f8033923dfa78..bcb0a4979590ffa036e0010716b81eae6c90542b 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -54,7 +54,7 @@ keyword = {append} or {buffer} or {element} or {every} or {fileper} or {first} o
these 3 args can be replaced by the word "none" to turn off thresholding
{unwrap} arg = {yes} or {no} :pre
these keywords apply only to the {image} and {movie} "styles"_dump_image.html :l
-keyword = {acolor} or {adiam} or {amap} or {backcolor} or {bcolor} or {bdiam} or {boxcolor} or {color} or {bitrate} or {framerate} :l
+keyword = {acolor} or {adiam} or {amap} or {backcolor} or {bcolor} or {bdiam} or {boxcolor} or {color} or {bitrate} or {framerate} :l
{acolor} args = type color
type = atom type or range of types (see below)
color = name of color or color1/color2/...
@@ -491,7 +491,7 @@ simulation box since the last dump. (Note that atoms that crossed
once and then crossed back between the two dump timesteps would not be
included.)
-region foo sphere 10 20 10 15
+region foo sphere 10 20 10 15
variable inregion atom rmask(foo)
dump_modify ... thresh v_inregion |^ LAST
diff --git a/doc/src/fix_atc.txt b/doc/src/fix_atc.txt
index 0df4e29c0b4b488862babde33ae9e56f9f4591b2..75a82f063ade59000a7cfa02cf89225a3a099d4c 100644
--- a/doc/src/fix_atc.txt
+++ b/doc/src/fix_atc.txt
@@ -17,17 +17,17 @@ group = name of group fix is to be applied :l
type = {thermal} or {two_temperature} or {hardy} or {field} :l
{thermal} = thermal coupling with fields: temperature
{two_temperature} = electron-phonon coupling with field: temperature and electron_temperature
- {hardy} = on-the-fly post-processing using kernel localization functions (see "related" section for possible fields)
- {field} = on-the-fly post-processing using mesh-based localization functions (see "related" section for possible fields) :pre
+ {hardy} = on-the-fly post-processing using kernel localization functions (see "related" section for possible fields)
+ {field} = on-the-fly post-processing using mesh-based localization functions (see "related" section for possible fields) :pre
parameter_file = name of the file with material parameters. Note: Neither hardy nor field requires a parameter file :l
-:ule
+:ule
[Examples:]
-fix AtC internal atc thermal Ar_thermal.dat
+fix AtC internal atc thermal Ar_thermal.dat
fix AtC internal atc two_temperature Ar_ttm.mat
fix AtC internal atc hardy
-fix AtC internal atc field :pre
+fix AtC internal atc field :pre
[Description:]
@@ -38,67 +38,67 @@ This fix is the beginning to creating a coupled FE/MD simulation and/or an on-th
The following coupling example is typical, but non-exhaustive:
# ... commands to create and initialize the MD system :pre
- # initial fix to designate coupling type and group to apply it to
- # tag group physics material_file
+ # initial fix to designate coupling type and group to apply it to
+ # tag group physics material_file
fix AtC internal atc thermal Ar_thermal.mat :pre
-
- # create a uniform 12 x 2 x 2 mesh that covers region contain the group
- # nx ny nz region periodicity
+
+ # create a uniform 12 x 2 x 2 mesh that covers region contain the group
+ # nx ny nz region periodicity
fix_modify AtC mesh create 12 2 2 mdRegion f p p :pre
-
- # specify the control method for the type of coupling
- # physics control_type
+
+ # specify the control method for the type of coupling
+ # physics control_type
fix_modify AtC thermal control flux :pre
-
- # specify the initial values for the empirical field "temperature"
- # field node_group value
+
+ # specify the initial values for the empirical field "temperature"
+ # field node_group value
fix_modify AtC initial temperature all 30 :pre
-
- # create an output stream for nodal fields
- # filename output_frequency
+
+ # create an output stream for nodal fields
+ # filename output_frequency
fix_modify AtC output atc_fe_output 100 :pre
-
- run 1000 :pre
-
-likewise for this post-processing example:
+
+ run 1000 :pre
+
+likewise for this post-processing example:
# ... commands to create and initialize the MD system :pre
- # initial fix to designate post-processing and the group to apply it to
- # no material file is allowed nor required
+ # initial fix to designate post-processing and the group to apply it to
+ # no material file is allowed nor required
fix AtC internal atc hardy :pre
-
- # for hardy fix, specific kernel function (function type and range) to # be used as a localization function
+
+ # for hardy fix, specific kernel function (function type and range) to # be used as a localization function
fix AtC kernel quartic_sphere 10.0 :pre
-
- # create a uniform 1 x 1 x 1 mesh that covers region contain the group
- # with periodicity this effectively creats a system average
- fix_modify AtC mesh create 1 1 1 box p p p :pre
- # change from default lagrangian map to eulerian
- # refreshed every 100 steps
+ # create a uniform 1 x 1 x 1 mesh that covers region contain the group
+ # with periodicity this effectively creats a system average
+ fix_modify AtC mesh create 1 1 1 box p p p :pre
+
+ # change from default lagrangian map to eulerian
+ # refreshed every 100 steps
fix_modify AtC atom_element_map eulerian 100 :pre
-
- # start with no field defined
- # add mass density, potential energy density, stress and temperature
+
+ # start with no field defined
+ # add mass density, potential energy density, stress and temperature
fix_modify AtC fields add density energy stress temperature :pre
- # create an output stream for nodal fields
- # filename output_frequency
+ # create an output stream for nodal fields
+ # filename output_frequency
fix_modify AtC output nvtFE 100 text :pre
run 1000 :pre
-
-the mesh's linear interpolation functions can be used as the localization function
- by using the field option:
- fix AtC internal atc field
-
- fix_modify AtC mesh create 1 1 1 box p p p
+the mesh's linear interpolation functions can be used as the localization function
+ by using the field option:
+
+ fix AtC internal atc field
+
+ fix_modify AtC mesh create 1 1 1 box p p p
- ...
+ ...
-Note coupling and post-processing can be combined in the same simulations using separate fixes.
+Note coupling and post-processing can be combined in the same simulations using separate fixes.
:line
@@ -108,17 +108,17 @@ No information about this fix is written to "binary restart files"_restart.html.
[Restrictions:]
-Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc.
+Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc.
-Currently,
-- the coupling is restricted to thermal physics
+Currently,
+- the coupling is restricted to thermal physics
- the FE computations are done in serial on each processor. :ul
[Related commands:]
After specifying this fix in your input script, several other "fix_modify"_fix_modify.html commands are used to setup the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.
-fix_modify commands for setup:
+fix_modify commands for setup:
"fix_modify AtC mesh create"_USER/atc/man_mesh_create.html
"fix_modify AtC mesh quadrature"_USER/atc/man_mesh_quadrature.html
@@ -149,7 +149,7 @@ fix_modify commands for boundary and initial conditions:
"fix_modify AtC source"_USER/atc/man_source.html
"fix_modify AtC remove_source"_USER/atc/man_remove_source.html :ul
-fix_modify commands for control and filtering:
+fix_modify commands for control and filtering:
"fix_modify AtC control"_USER/atc/man_control.html
"fix_modify AtC control thermal"_USER/atc/man_control_thermal.html
@@ -165,7 +165,7 @@ fix_modify commands for control and filtering:
"fix_modify AtC extrinsic exchange"_USER/atc/man_extrinsic_exchange.html
"fix_modify AtC poisson_solver"_USER/atc/man_poisson_solver.html :ul
-fix_modify commands for output:
+fix_modify commands for output:
"fix_modify AtC output"_USER/atc/man_output.html
"fix_modify AtC output nodeset"_USER/atc/man_output_nodeset.html
@@ -176,7 +176,7 @@ fix_modify commands for output:
"fix_modify AtC write_restart"_USER/atc/man_write_restart.html
"fix_modify AtC read_restart"_USER/atc/man_read_restart.html :ul
-fix_modify commands for post-processing:
+fix_modify commands for post-processing:
"fix_modify AtC kernel"_USER/atc/man_hardy_kernel.html
"fix_modify AtC fields"_USER/atc/man_hardy_fields.html
@@ -188,7 +188,7 @@ fix_modify commands for post-processing:
"fix_modify AtC sample_frequency"_USER/atc/man_sample_frequency.html
"fix_modify AtC set"_USER/atc/man_set.html :ul
-miscellaneous fix_modify commands:
+miscellaneous fix_modify commands:
"fix_modify AtC atom_element_map"_USER/atc/man_atom_element_map.html
"fix_modify AtC atom_weight"_USER/atc/man_atom_weight.html
@@ -210,35 +210,35 @@ miscellaneous fix_modify commands:
"fix_modify AtC remove_species"_USER/atc/man_remove_species.html
"fix_modify AtC remove_molecule"_USER/atc/man_remove_molecule.html :ul
-Note: a set of example input files with the attendant material files are included with this package
+Note: a set of example input files with the attendant material files are included with this package
[Default:]
-None
+None
:line
For detailed exposition of the theory and algorithms please see:
:link(Wagner)
-[(Wagner)] Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, "An atomistic-to-continuum coupling method for heat transfer in solids." Special Issue of Computer Methods and Applied Mechanics (2008) 197:3351.
+[(Wagner)] Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, "An atomistic-to-continuum coupling method for heat transfer in solids." Special Issue of Computer Methods and Applied Mechanics (2008) 197:3351.
:link(Zimmeman2004)
-[(Zimmerman2004)] Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, "Calculation of stress in atomistic simulation." Special Issue of Modelling and Simulation in Materials Science and Engineering (2004), 12:S319.
+[(Zimmerman2004)] Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, "Calculation of stress in atomistic simulation." Special Issue of Modelling and Simulation in Materials Science and Engineering (2004), 12:S319.
:link(Zimmerman2010)
-[(Zimmerman2010)] Zimmerman, JA; Jones, RE; Templeton, JA, "A material frame approach for evaluating continuum variables in atomistic simulations." Journal of Computational Physics (2010), 229:2364.
+[(Zimmerman2010)] Zimmerman, JA; Jones, RE; Templeton, JA, "A material frame approach for evaluating continuum variables in atomistic simulations." Journal of Computational Physics (2010), 229:2364.
:link(Templeton2010)
-[(Templeton2010)] Templeton, JA; Jones, RE; Wagner, GJ, "Application of a field-based method to spatially varying thermal transport problems in molecular dynamics." Modelling and Simulation in Materials Science and Engineering (2010), 18:085007.
+[(Templeton2010)] Templeton, JA; Jones, RE; Wagner, GJ, "Application of a field-based method to spatially varying thermal transport problems in molecular dynamics." Modelling and Simulation in Materials Science and Engineering (2010), 18:085007.
:link(Jones)
-[(Jones)] Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine, JA, "Electron transport enhanced molecular dynamics for metals and semi-metals." International Journal for Numerical Methods in Engineering (2010), 83:940.
+[(Jones)] Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine, JA, "Electron transport enhanced molecular dynamics for metals and semi-metals." International Journal for Numerical Methods in Engineering (2010), 83:940.
:link(Templeton2011)
-[(Templeton2011)] Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA; Wong, BM, "A long-range electric field solver for molecular dynamics based on atomistic-to-continuum modeling." Journal of Chemical Theory and Computation (2011), 7:1736.
+[(Templeton2011)] Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA; Wong, BM, "A long-range electric field solver for molecular dynamics based on atomistic-to-continuum modeling." Journal of Chemical Theory and Computation (2011), 7:1736.
:link(Mandadapu)
-[(Mandadapu)] Mandadapu, KK; Templeton, JA; Lee, JW, "Polarization as a field variable from molecular dynamics simulations." Journal of Chemical Physics (2013), 139:054115.
+[(Mandadapu)] Mandadapu, KK; Templeton, JA; Lee, JW, "Polarization as a field variable from molecular dynamics simulations." Journal of Chemical Physics (2013), 139:054115.
Please refer to the standard finite element (FE) texts, e.g. T.J.R Hughes " The finite element method ", Dover 2003, for the basics of FE simulation.
diff --git a/doc/src/fix_atom_swap.txt b/doc/src/fix_atom_swap.txt
index 762de8d10138f86430e70d0c3c55c4cb74d57ee5..bf56277214bf78ac10270d40ea2fcd56c1391aa7 100644
--- a/doc/src/fix_atom_swap.txt
+++ b/doc/src/fix_atom_swap.txt
@@ -35,7 +35,7 @@ keyword = {types} or {mu} or {ke} or {semi-grand} or {region} :l
[Examples:]
fix 2 all atom/swap 1 1 29494 300.0 ke no types 1 2
-fix myFix all atom/swap 100 1 12345 298.0 region my_swap_region types 5 6
+fix myFix all atom/swap 100 1 12345 298.0 region my_swap_region types 5 6
fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 mu 0.0 4.3 -5.0 :pre
[Description:]
@@ -78,15 +78,15 @@ atoms remains constant. Whereas in the semi-grand canonical ensemble,
the composition of the system can change. Note that when using
{semi-grand}, atoms in the fix group whose type is not listed
in the {types} keyword are ineligible for attempted
-conversion. An attempt is made to switch
-the selected atom (if eligible) to one of the other listed types
+conversion. An attempt is made to switch
+the selected atom (if eligible) to one of the other listed types
with equal probability. Acceptance of each attempt depends upon the Metropolis criterion.
The {mu} keyword allows users to specify chemical
-potentials. This is required and allowed only when using {semi-grand}.
-All chemical potentials are absolute, so there is one for
-each swap type listed following the {types} keyword.
-In semi-grand canonical ensemble simulations the chemical composition
+potentials. This is required and allowed only when using {semi-grand}.
+All chemical potentials are absolute, so there is one for
+each swap type listed following the {types} keyword.
+In semi-grand canonical ensemble simulations the chemical composition
of the system is controlled by the difference in these values. So
shifting all values by a constant amount will have no effect
on the simulation.
@@ -103,17 +103,17 @@ LAMMPS will warn you if any of the atoms eligible for swapping have a
non-zero molecule ID, but does not check for this at the time of
swapping.
-If not using {semi-grand} this fix checks to ensure all atoms of the
-given types have the same atomic charge. LAMMPS doesn't enforce this
-in general, but it is needed for this fix to simplify the
-swapping procedure. Successful swaps will swap the atom type and charge
+If not using {semi-grand} this fix checks to ensure all atoms of the
+given types have the same atomic charge. LAMMPS doesn't enforce this
+in general, but it is needed for this fix to simplify the
+swapping procedure. Successful swaps will swap the atom type and charge
of the swapped atoms. Conversely, when using {semi-grand}, it is assumed that all the atom
types involved in switches have the same charge. Otherwise, charge
would not be conserved. As a consequence, no checks on atomic charges are
performed, and successful switches update the atom type but not the
-atom charge. While it is possible to use {semi-grand} with groups of
+atom charge. While it is possible to use {semi-grand} with groups of
atoms that have different charges, these charges will not be changed when the
-atom types change.
+atom types change.
Since this fix computes total potential energies before and after
proposed swaps, so even complicated potential energy calculations are
@@ -123,15 +123,15 @@ OK, including the following:
many body pair styles
hybrid pair styles
eam pair styles
- triclinic systems
+ triclinic systems
need to include potential energy contributions from other fixes :ul
Some fixes have an associated potential energy. Examples of such fixes
-include: "efield"_fix_efield.html, "gravity"_fix_gravity.html,
-"addforce"_fix_addforce.html, "langevin"_fix_langevin.html,
-"restrain"_fix_restrain.html, "temp/berendsen"_fix_temp_berendsen.html,
-"temp/rescale"_fix_temp_rescale.html, and "wall fixes"_fix_wall.html.
-For that energy to be included in the total potential energy of the
+include: "efield"_fix_efield.html, "gravity"_fix_gravity.html,
+"addforce"_fix_addforce.html, "langevin"_fix_langevin.html,
+"restrain"_fix_restrain.html, "temp/berendsen"_fix_temp_berendsen.html,
+"temp/rescale"_fix_temp_rescale.html, and "wall fixes"_fix_wall.html.
+For that energy to be included in the total potential energy of the
system (the quantity used when performing GCMC moves),
you MUST enable the "fix_modify"_fix_modify.html {energy} option for
that fix. The doc pages for individual "fix"_fix.html commands
@@ -170,18 +170,18 @@ LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:]
-"fix nvt"_fix_nh.html, "neighbor"_neighbor.html,
+"fix nvt"_fix_nh.html, "neighbor"_neighbor.html,
"fix deposit"_fix_deposit.html, "fix evaporate"_fix_evaporate.html,
"delete_atoms"_delete_atoms.html, "fix gcmc"_fix_gcmc.html
[Default:]
-The option defaults are ke = yes, semi-grand = no, mu = 0.0 for
+The option defaults are ke = yes, semi-grand = no, mu = 0.0 for
all atom types.
:line
:link(Sadigh)
-[(Sadigh)] B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and
+[(Sadigh)] B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and
L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012).
diff --git a/doc/src/fix_ave_atom.txt b/doc/src/fix_ave_atom.txt
index 51ec24caf17f0baab9fc6b0cf98f75584ebd0e1b..3251125a5d2f21e8f9cdeea958112a5a23b59506 100644
--- a/doc/src/fix_ave_atom.txt
+++ b/doc/src/fix_ave_atom.txt
@@ -79,7 +79,7 @@ equivalent, since the "compute stress/atom"_compute_stress_atom.html
command creates a per-atom array with 6 columns:
compute my_stress all stress/atom NULL
-fix 1 all ave/atom 10 20 1000 c_my_stress\[*\]
+fix 1 all ave/atom 10 20 1000 c_my_stress\[*\]
fix 1 all ave/atom 10 20 1000 c_my_stress\[1\] c_my_stress\[1\] &
c_my_stress\[3\] c_my_stress\[4\] &
c_my_stress\[5\] c_my_stress\[6\] :pre
@@ -93,8 +93,8 @@ that are a multiple of {Nfreq}. The average is over {Nrepeat}
quantities, computed in the preceding portion of the simulation every
{Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and
{Nevery} must be non-zero even if {Nrepeat} is 1. Also, the timesteps
-contributing to the average value cannot overlap,
-i.e. Nrepeat*Nevery can not exceed Nfreq.
+contributing to the average value cannot overlap,
+i.e. Nrepeat*Nevery can not exceed Nfreq.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average
diff --git a/doc/src/fix_ave_chunk.txt b/doc/src/fix_ave_chunk.txt
index 3ed91c86123178ff727a0d02e068fd30bbb0a103..0238d9b4f266a2f0a5e8892a54fbcb489a1125f3 100644
--- a/doc/src/fix_ave_chunk.txt
+++ b/doc/src/fix_ave_chunk.txt
@@ -77,7 +77,7 @@ fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
could be replaced by:
-compute cc1 flow chunk/atom bin/1d y 0.0 1.0
+compute cc1 flow chunk/atom bin/1d y 0.0 1.0
fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile :pre
[Description:]
diff --git a/doc/src/fix_ave_correlate.txt b/doc/src/fix_ave_correlate.txt
index 6f97d782199e01574b440037a9506e7fbd3d835a..021c00b06a2953837a3302cc60d84dfab2044a9e 100644
--- a/doc/src/fix_ave_correlate.txt
+++ b/doc/src/fix_ave_correlate.txt
@@ -176,7 +176,7 @@ output"_thermo_style.html or other fixes such as "fix nvt"_fix_nh.html
or "fix temp/rescale"_fix_temp_rescale.html. See the doc pages for
these commands which give the IDs of these computes. Users can also
write code for their own compute styles and "add them to
-LAMMPS"_Section_modify.html.
+LAMMPS"_Section_modify.html.
If a value begins with "f_", a fix ID must follow which has been
previously defined in the input script. If no bracketed term is
@@ -184,7 +184,7 @@ appended, the global scalar calculated by the fix is used. If a
bracketed term is appended, the Ith element of the global vector
calculated by the fix is used. See the discussion above for how I can
be specified with a wildcard asterisk to effectively specify multiple
-values.
+values.
Note that some fixes only produce their values on certain timesteps,
which must be compatible with {Nevery}, else an error will result.
diff --git a/doc/src/fix_ave_histo.txt b/doc/src/fix_ave_histo.txt
index f6d812c16ed31572091a920bcf888bf28ac222fe..043f0e22be3c7dda7b85209b9b6c53c3578c5b30 100644
--- a/doc/src/fix_ave_histo.txt
+++ b/doc/src/fix_ave_histo.txt
@@ -61,7 +61,7 @@ keyword = {mode} or {file} or {ave} or {start} or {beyond} or {overwrite} or {ti
fix 1 all ave/histo 100 5 1000 0.5 1.5 50 c_myTemp file temp.histo ave running
fix 1 all ave/histo 100 5 1000 -5 5 100 c_thermo_press\[2\] c_thermo_press\[3\] title1 "My output values"
fix 1 all ave/histo 100 5 1000 -5 5 100 c_thermo_press\[*\]
-fix 1 all ave/histo 1 100 1000 -2.0 2.0 18 vx vy vz mode vector ave running beyond extra
+fix 1 all ave/histo 1 100 1000 -2.0 2.0 18 vx vy vz mode vector ave running beyond extra
fix 1 all ave/histo/weight 1 1 1 10 100 2000 c_XRD\[1\] c_XRD\[2\] :pre
[Description:]
@@ -149,8 +149,8 @@ multiple of {Nfreq}. It is averaged over {Nrepeat} histograms,
computed in the preceding portion of the simulation every {Nevery}
timesteps. {Nfreq} must be a multiple of {Nevery} and {Nevery} must
be non-zero even if {Nrepeat} is 1. Also, the timesteps
-contributing to the histogram value cannot overlap,
-i.e. Nrepeat*Nevery can not exceed Nfreq.
+contributing to the histogram value cannot overlap,
+i.e. Nrepeat*Nevery can not exceed Nfreq.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
on timesteps 90,92,94,96,98,100 will be used to compute the final
diff --git a/doc/src/fix_ave_time.txt b/doc/src/fix_ave_time.txt
index 56796a9e8ceb5611f13977a64cf4861164d7bcac..569cdc96cf6c3d53a090f94ce3b036c46d515316 100644
--- a/doc/src/fix_ave_time.txt
+++ b/doc/src/fix_ave_time.txt
@@ -137,8 +137,8 @@ that are a mlutiple of {Nfreq}. The average is over {Nrepeat}
quantities, computed in the preceding portion of the simulation every
{Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and
{Nevery} must be non-zero even if {Nrepeat} is 1. Also, the timesteps
-contributing to the average value cannot overlap,
-i.e. Nrepeat*Nevery can not exceed Nfreq.
+contributing to the average value cannot overlap,
+i.e. Nrepeat*Nevery can not exceed Nfreq.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average
diff --git a/doc/src/fix_balance.txt b/doc/src/fix_balance.txt
index f6a2cfec47b7a2e763e23b79fb909f4ca57bf82b..8473fa8152a4f7b386b8c4443d24c18c99665ea9 100644
--- a/doc/src/fix_balance.txt
+++ b/doc/src/fix_balance.txt
@@ -330,7 +330,7 @@ per processor. Note that the 4 sub-domains share vertices, so there
will be duplicate nodes in the list.
The "SQUARES" section lists the node IDs of the 4 vertices in a
-rectangle for each processor (1 to 4).
+rectangle for each processor (1 to 4).
For a 3d problem, the syntax is similar with 8 vertices listed for
each processor, instead of 4, and "SQUARES" replaced by "CUBES".
diff --git a/doc/src/fix_bond_break.txt b/doc/src/fix_bond_break.txt
index e437fce0279005efcf064a115216b82f514e147f..98ba472327cc254d636a49d2cbd4bc4e48f55ab9 100755
--- a/doc/src/fix_bond_break.txt
+++ b/doc/src/fix_bond_break.txt
@@ -56,7 +56,7 @@ possible bonds to break. Every atom checks its list of possible bonds
to break and labels the longest such bond as its "sole" bond to break.
After this is done, if atom I is bonded to atom J in its sole bond,
and atom J is bonded to atom I in its sole bond, then the I,J bond is
-"eligible" to be broken.
+"eligible" to be broken.
Note that these rules mean an atom will only be part of at most one
broken bond on a given timestep. It also means that if atom I chooses
@@ -112,7 +112,7 @@ resulting from broken bonds (and angles, dihedrals, impropers).
No information about this fix is written to "binary restart
files"_restart.html. None of the "fix_modify"_fix_modify.html options
-are relevant to this fix.
+are relevant to this fix.
This fix computes two statistics which it stores in a global vector of
length 2, which can be accessed by various "output
diff --git a/doc/src/fix_bond_create.txt b/doc/src/fix_bond_create.txt
index 85cef5071a2f86a3c536b561c31c00e3bed2b3ed..3d00b60844d82471f69ccb19bcfb145e92543521 100755
--- a/doc/src/fix_bond_create.txt
+++ b/doc/src/fix_bond_create.txt
@@ -208,7 +208,7 @@ created bonds (and angles, dihedrals, impropers).
No information about this fix is written to "binary restart
files"_restart.html. None of the "fix_modify"_fix_modify.html options
-are relevant to this fix.
+are relevant to this fix.
This fix computes two statistics which it stores in a global vector of
length 2, which can be accessed by various "output
diff --git a/doc/src/fix_box_relax.txt b/doc/src/fix_box_relax.txt
index 4430e95a20df676a8126f2b8ccc456bc1c678046..96701b170ea47735e692a3ab2232885e07fd852d 100644
--- a/doc/src/fix_box_relax.txt
+++ b/doc/src/fix_box_relax.txt
@@ -15,13 +15,13 @@ fix ID group-ID box/relax keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
box/relax = style name of this fix command :l
one or more keyword value pairs may be appended
-keyword = {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {nreset} or {vmax} or {dilate} or {scaleyz} or {scalexz} or {scalexy} or {fixedpoint}
+keyword = {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {nreset} or {vmax} or {dilate} or {scaleyz} or {scalexz} or {scalexy} or {fixedpoint}
{iso} or {aniso} or {tri} value = Ptarget = desired pressure (pressure units)
{x} or {y} or {z} or {xy} or {yz} or {xz} value = Ptarget = desired pressure (pressure units)
{couple} = {none} or {xyz} or {xy} or {yz} or {xz}
{nreset} value = reset reference cell every this many minimizer iterations
{vmax} value = fraction = max allowed volume change in one iteration
- {dilate} value = {all} or {partial}
+ {dilate} value = {all} or {partial}
{scaleyz} value = {yes} or {no} = scale yz with lz
{scalexz} value = {yes} or {no} = scale xz with lz
{scalexy} value = {yes} or {no} = scale xy with ly
@@ -99,8 +99,8 @@ chosen will not move during the simulation. For example, if the lower
periodic boundaries pass through (0,0,0), and this point is provided
to {fixedpoint}, then the lower periodic boundaries will remain at
(0,0,0), while the upper periodic boundaries will move twice as
-far. In all cases, the particle positions at each iteration are
-unaffected by the chosen value, except that all particles are
+far. In all cases, the particle positions at each iteration are
+unaffected by the chosen value, except that all particles are
displaced by the same amount, different on each iteration.
NOTE: Appling an external pressure to tilt dimensions {xy}, {xz}, {yz}
@@ -178,9 +178,9 @@ these 7 keywords:
x Ptarget
y Ptarget
z Ptarget
-xy 0.0
-yz 0.0
-xz 0.0
+xy 0.0
+yz 0.0
+xz 0.0
couple none :pre
:line
@@ -201,7 +201,7 @@ With this fix, the potential energy used by the minimizer is augmented
by an additional energy provided by the fix. The overall objective
function then is:
-:c,image(Eqs/fix_box_relax1.jpg)
+:c,image(Eqs/fix_box_relax1.jpg)
where {U} is the system potential energy, {P}_t is the desired
hydrostatic pressure, {V} and {V}_0 are the system and reference
@@ -211,14 +211,14 @@ Taking derivatives of {E} w.r.t. the box dimensions, and setting these
to zero, we find that at the minimum of the objective function, the
global system stress tensor [P] will satisfy the relation:
-:c,image(Eqs/fix_box_relax2.jpg)
+:c,image(Eqs/fix_box_relax2.jpg)
where [I] is the identity matrix, [h]_0 is the box dimension tensor of
the reference cell, and [h]_0{d} is the diagonal part of
[h]_0. [S]_{t} is a symmetric stress tensor that is chosen by LAMMPS
so that the upper-triangular components of [P] equal the stress tensor
specified by the user.
-
+
This equation only applies when the box dimensions are equal to those
of the reference dimensions. If this is not the case, then the
converged stress tensor will not equal that specified by the user. We
diff --git a/doc/src/fix_controller.txt b/doc/src/fix_controller.txt
index 2d9710ced11a7b721dde339058b3a699d424703f..a19f42c77c2a2aa678e71f0de78f732cadd7bb42 100644
--- a/doc/src/fix_controller.txt
+++ b/doc/src/fix_controller.txt
@@ -33,7 +33,7 @@ cvar = name of control variable :l
fix 1 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol
-fix 1 all controller 100 0.2 0.5 0 100.0 v_pxxwall 1.01325 xwall
+fix 1 all controller 100 0.2 0.5 0 100.0 v_pxxwall 1.01325 xwall
fix 1 all controller 10000 0.2 0.5 0 2000 v_avpe -3.785 tcontrol :pre
[Description:]
diff --git a/doc/src/fix_drag.txt b/doc/src/fix_drag.txt
index 44c06281834263bb1680be37163e527d82285d3b..235d3d38b5f97d91dae8a4fa3122e77486fbf7cd 100644
--- a/doc/src/fix_drag.txt
+++ b/doc/src/fix_drag.txt
@@ -57,9 +57,9 @@ minimization"_minimize.html.
[Restrictions:] none
-[Related commands:]
+[Related commands:]
-"fix spring"_fix_spring.html, "fix spring/self"_fix_spring_self.html,
+"fix spring"_fix_spring.html, "fix spring/self"_fix_spring_self.html,
"fix spring/rg"_fix_spring_rg.html, "fix smd"_fix_smd.html
[Default:] none
diff --git a/doc/src/fix_drude_transform.txt b/doc/src/fix_drude_transform.txt
index 1ce34d6f0f603c85e25d760e7e2c469302b5a803..6f82c8105338f3b9d93a925ca5824a6a999d9c72 100644
--- a/doc/src/fix_drude_transform.txt
+++ b/doc/src/fix_drude_transform.txt
@@ -61,12 +61,12 @@ Velocities: \begin\{equation\} V' = \frac \{M\, V + m\, v\} \{M'\}
Forces: \begin\{equation\} F' = F + f \end\{equation\}
\begin\{equation\} f' = \frac \{ M\, f - m\, F\} \{M'\}
\end\{equation\}
-
+
This transform conserves the total kinetic energy
-\begin\{equation\} \frac 1 2 \, (M\, V^2\ + m\, v^2)
+\begin\{equation\} \frac 1 2 \, (M\, V^2\ + m\, v^2)
= \frac 1 2 \, (M'\, V'^2\ + m'\, v'^2) \end\{equation\}
and the virial defined with absolute positions
-\begin\{equation\} X\, F + x\, f = X'\, F' + x'\, f' \end\{equation\}
+\begin\{equation\} X\, F + x\, f = X'\, F' + x'\, f' \end\{equation\}
:line
diff --git a/doc/src/fix_efield.txt b/doc/src/fix_efield.txt
index e9374a930f2f267d6f7472315965b50a2216063f..9e3d7797d858f1470caf0f20d14e0e322b10f603 100644
--- a/doc/src/fix_efield.txt
+++ b/doc/src/fix_efield.txt
@@ -63,7 +63,7 @@ If the {region} keyword is used, the atom must also be in the
specified geometric "region"_region.html in order to have force added
to it.
-:line
+:line
Adding a force or torque to atoms implies a change in their potential
energy as they move or rotate due to the applied E-field.
@@ -108,12 +108,12 @@ due to the electric field were a spring-like F = kx, then the energy
formula should be E = -0.5kx^2. If you don't do this correctly, the
minimization will not converge properly.
-:line
+:line
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
-files"_restart.html.
+files"_restart.html.
The "fix_modify"_fix_modify.html {energy} option is supported by this
fix to add the potential "energy" inferred by the added force due to
diff --git a/doc/src/fix_ehex.txt b/doc/src/fix_ehex.txt
index df3ab4c68708f8aa33ed86a6127117f7b5760c6b..40752a811fdabe06285d0f980ee9cdd253ac10e6 100644
--- a/doc/src/fix_ehex.txt
+++ b/doc/src/fix_ehex.txt
@@ -34,15 +34,15 @@ keyword = {region} or {constrain} or {com} or {hex} :l
fix fnve all nve
# specify regions rhot and rcold
...
-fix fhot all ehex 1 0.15 region rhot
+fix fhot all ehex 1 0.15 region rhot
fix fcold all ehex 1 -0.15 region rcold :pre
# SPC/E water, from examples/in.ehex.spce
-fix fnve all nve
+fix fnve all nve
# specify regions rhot and rcold
...
fix fhot all ehex 1 0.075 region rhot constrain com
-fix fcold all ehex 1 -0.075 region rcold constrain com
+fix fcold all ehex 1 -0.075 region rcold constrain com
fix frattle all rattle 1e-10 400 0 b 1 a 1 :pre
[Description:]
diff --git a/doc/src/fix_eos_cv.txt b/doc/src/fix_eos_cv.txt
index 49909f035b8ac8f02106e63a0da6fe180310b974..76b9f792273c7ffef88effa3ec8894d35f053a21 100644
--- a/doc/src/fix_eos_cv.txt
+++ b/doc/src/fix_eos_cv.txt
@@ -36,7 +36,7 @@ possible.
:line
-[Restrictions:]
+[Restrictions:]
This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the "Making
diff --git a/doc/src/fix_eos_table.txt b/doc/src/fix_eos_table.txt
index e606f58a863f96870d17d8d2ff992bb51932c381..8fc72bbdadada2bb0faf6b9f4d2d55b3f647ad58 100644
--- a/doc/src/fix_eos_table.txt
+++ b/doc/src/fix_eos_table.txt
@@ -87,7 +87,7 @@ On each line, the 1st value is the index from 1 to N, the 2nd value is
the internal temperature (in temperature units), the 3rd value is the
internal energy (in energy units).
-Note that the internal temperature and internal energy values must
+Note that the internal temperature and internal energy values must
increase from one line to the next.
Note that one file can contain many sections, each with a tabulated
@@ -96,7 +96,7 @@ one that matches the specified keyword.
:line
-[Restrictions:]
+[Restrictions:]
This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the "Making
diff --git a/doc/src/fix_eos_table_rx.txt b/doc/src/fix_eos_table_rx.txt
index d87449c4c7ead4ca28a203a0561c946d8579f6c9..f92b405f495b07a9bf690f8aa0aaafeb23f65813 100644
--- a/doc/src/fix_eos_table_rx.txt
+++ b/doc/src/fix_eos_table_rx.txt
@@ -26,37 +26,37 @@ fix 1 all eos/table/rx linear eos.table 10000 KEYWORD thermo.table :pre
[Description:]
-Fix {eos/table/rx} applies a tabulated mesoparticle equation
-of state to relate the concentration-dependent particle internal
-energy (u_i) to the particle internal temperature (dpdTheta_i).
+Fix {eos/table/rx} applies a tabulated mesoparticle equation
+of state to relate the concentration-dependent particle internal
+energy (u_i) to the particle internal temperature (dpdTheta_i).
-The concentration-dependent particle internal energy (u_i) is
+The concentration-dependent particle internal energy (u_i) is
computed according to the following relation:
:c,image(Eqs/fix_eos_table_rx.jpg)
-where {m} is the number of species, {c_i,j} is the concentration of
+where {m} is the number of species, {c_i,j} is the concentration of
species {j} in particle {i}, {u_j} is the internal energy of species j,
-{DeltaH_f,j} is the heat of formation of species {j}, N is the number of
-molecules represented by the coarse-grained particle, kb is the
+{DeltaH_f,j} is the heat of formation of species {j}, N is the number of
+molecules represented by the coarse-grained particle, kb is the
Boltzmann constant, and T is the temperature of the system.
Fix {eos/table/rx} creates interpolation tables of length {N} from {m}
-internal energy values of each species {u_j} listed in a file as a
-function of internal temperature. During a simulation, these tables
-are used to interpolate internal energy or temperature values as needed.
-The interpolation is done with the {linear} style. For the {linear} style,
-the internal temperature is used to find 2 surrounding table values from
+internal energy values of each species {u_j} listed in a file as a
+function of internal temperature. During a simulation, these tables
+are used to interpolate internal energy or temperature values as needed.
+The interpolation is done with the {linear} style. For the {linear} style,
+the internal temperature is used to find 2 surrounding table values from
which an internal energy is computed by linear interpolation. A secant
solver is used to determine the internal temperature from the internal energy.
-The first filename specifies a file containing tabulated internal
-temperature and {m} internal energy values for each species {u_j}.
-The keyword specifies a section of the file. The format of this
+The first filename specifies a file containing tabulated internal
+temperature and {m} internal energy values for each species {u_j}.
+The keyword specifies a section of the file. The format of this
file is described below.
The second filename specifies a file containing heat of formation
-{DeltaH_f,j} for each species.
+{DeltaH_f,j} for each species.
:line
@@ -77,22 +77,22 @@ A section begins with a non-blank line whose 1st character is not a
"#"; blank lines or lines starting with "#" can be used as comments
between sections. The first line begins with a keyword which
identifies the section. The line can contain additional text, but the
-initial text must match the argument specified in the fix command.
+initial text must match the argument specified in the fix command.
The next line lists the number of table entries and the species names
-that correspond with all the species listed in the reaction equations
-through the {fix rx} command.
+that correspond with all the species listed in the reaction equations
+through the {fix rx} command.
The parameter "N" is required and its value is the number of table
-entries that follow. Let Nfile = "N" in the tabulated file.
-What LAMMPS does is a preliminary interpolation by creating splines
-using the Nfile tabulated values as nodal points.
+entries that follow. Let Nfile = "N" in the tabulated file.
+What LAMMPS does is a preliminary interpolation by creating splines
+using the Nfile tabulated values as nodal points.
Following a blank line, the next N lines list the tabulated values.
On each line, the 1st value is the index from 1 to N, the 2nd value is
the internal temperature (in temperature units), the 3rd value until
the {m+3} value are the internal energies of the m species (in energy units).
-Note that all internal temperature and internal energy values must
+Note that all internal temperature and internal energy values must
increase from one line to the next.
Note that one file can contain many sections, each with a tabulated
@@ -107,18 +107,18 @@ parenthesized comments):
# HEAT OF FORMATION TABLE (one or more comment or blank lines) :pre
(blank)
h2 0.00 (species name, heat of formation)
-no2 0.34
-n2 0.00
+no2 0.34
+n2 0.00
...
no 0.93 :pre
-Note that the species can be listed in any order. The tag that is
+Note that the species can be listed in any order. The tag that is
used as the species name must correspond with the tags used to define
the reactions with the "fix rx"_fix_rx.html command.
:line
-[Restrictions:]
+[Restrictions:]
This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the "Making
diff --git a/doc/src/fix_external.txt b/doc/src/fix_external.txt
index c7a7f2b1a35cf2519e408d9b4e8e7143a85c8f56..25158be0db6e595e81717fea75004415bf6d73d9 100644
--- a/doc/src/fix_external.txt
+++ b/doc/src/fix_external.txt
@@ -120,7 +120,7 @@ insure this energy setting is used appropriately in a minimization.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
-files"_restart.html.
+files"_restart.html.
The "fix_modify"_fix_modify.html {energy} option is supported by this
fix to add the potential "energy" set by the external driver to the
@@ -140,7 +140,7 @@ No parameter of this fix can be used with the {start/stop} keywords of
the "run"_run.html command.
The forces due to this fix are imposed during an energy minimization,
-invoked by the "minimize"_minimize.html command.
+invoked by the "minimize"_minimize.html command.
NOTE: If you want the fictitious potential energy associated with the
added forces to be included in the total potential energy of the
diff --git a/doc/src/fix_flow_gauss.txt b/doc/src/fix_flow_gauss.txt
index 2a0ec4f54827cd701680017d81a08bcb0f5a7606..538a362c5cbfb18cfcfed134ef27625624c9e60c 100644
--- a/doc/src/fix_flow_gauss.txt
+++ b/doc/src/fix_flow_gauss.txt
@@ -26,7 +26,7 @@ keyword = {energy} :l
[Examples:]
-fix GD fluid flow/gauss 1 0 0
+fix GD fluid flow/gauss 1 0 0
fix GD fluid flow/gauss 1 1 1 energy yes :pre
[Description:]
@@ -111,8 +111,8 @@ output"_thermo_style.html.
This fix computes a global scalar and a global 3-vector of forces,
which can be accessed by various "output
-commands"_Section_howto.html#howto_15. The scalar is the negative of the
-work done on the system, see above discussion. The vector is the total force
+commands"_Section_howto.html#howto_15. The scalar is the negative of the
+work done on the system, see above discussion. The vector is the total force
that this fix applied to the group of atoms on the current timestep.
The scalar and vector values calculated by this fix are "extensive".
diff --git a/doc/src/fix_gcmc.txt b/doc/src/fix_gcmc.txt
index f5ebe123f808f8c70203e77b06ef355fff6e1733..d819d3846420c11ac5c6d5525a8d38dc1d905a2d 100644
--- a/doc/src/fix_gcmc.txt
+++ b/doc/src/fix_gcmc.txt
@@ -29,15 +29,15 @@ keyword = {mol}, {region}, {maxangle}, {pressure}, {fugacity_coeff}, {full_energ
{shake} value = fix-ID
fix-ID = ID of "fix shake"_fix_shake.html command
{region} value = region-ID
- region-ID = ID of region where MC moves are allowed
- {maxangle} value = maximum molecular rotation angle (degrees)
+ region-ID = ID of region where MC moves are allowed
+ {maxangle} value = maximum molecular rotation angle (degrees)
{pressure} value = pressure of the gas reservoir (pressure units)
- {fugacity_coeff} value = fugacity coefficient of the gas reservoir (unitless)
+ {fugacity_coeff} value = fugacity coefficient of the gas reservoir (unitless)
{full_energy} = compute the entire system energy when performing MC moves
{charge} value = charge of inserted atoms (charge units)
{group} value = group-ID
group-ID = group-ID for inserted atoms (string)
- {grouptype} values = type group-ID
+ {grouptype} values = type group-ID
type = atom type (int)
group-ID = group-ID for inserted atoms (string)
{intra_energy} value = intramolecular energy (energy units)
@@ -66,11 +66,11 @@ or deletions) of gas atoms or molecules of
the given type between the simulation cell and the imaginary
reservoir. It also attempts a number of Monte Carlo
moves (translations and molecule rotations) of gas of the given type
-within the simulation cell or region. The average number of
+within the simulation cell or region. The average number of
attempted GCMC exchanges is X. The average number of attempted MC moves is M.
M should typically be chosen to be
approximately equal to the expected number of gas atoms or molecules
-of the given type within the simulation cell or region,
+of the given type within the simulation cell or region,
which will result in roughly one
MC translation per atom or molecule per MC cycle.
@@ -85,9 +85,9 @@ All inserted particles are always assigned to two groups: the default group
be "all"). In addition, particles are also added to any groups specified
by the {group} and {grouptype} keywords.
If inserted particles are individual atoms, they are
-assigned the atom type given by the type argument. If they are molecules,
-the type argument has no effect and must be set to zero. Instead,
-the type of each atom in the inserted molecule is specified
+assigned the atom type given by the type argument. If they are molecules,
+the type argument has no effect and must be set to zero. Instead,
+the type of each atom in the inserted molecule is specified
in the file read by the "molecule"_molecule.html command.
This fix cannot be used to perform MC insertions of gas atoms or
@@ -100,20 +100,20 @@ smaller-than-usual timestep size may be needed when running such a
hybrid simulation, especially if the inserted molecules are not well
equilibrated.
-This command may optionally use the {region} keyword to define an
-exchange and move volume. The specified region must have been
-previously defined with a "region"_region.html command. It must be
-defined with side = {in}. Insertion attempts occur only within the
-specified region. For non-rectangular regions, random trial
+This command may optionally use the {region} keyword to define an
+exchange and move volume. The specified region must have been
+previously defined with a "region"_region.html command. It must be
+defined with side = {in}. Insertion attempts occur only within the
+specified region. For non-rectangular regions, random trial
points are generated within the rectangular bounding box until a point is found
that lies inside the region. If no valid point is generated after 1000 trials,
no insertion is performed, but it is counted as an attempted insertion.
-Move and deletion attempt candidates are selected
+Move and deletion attempt candidates are selected
from gas atoms or molecules within the region. If there are no candidates,
no move or deletion is performed, but it is counted as an attempt move
-or deletion. If an attempted move places the atom or molecule center-of-mass outside
-the specified region, a new attempted move is generated. This process is repeated
-until the atom or molecule center-of-mass is inside the specified region.
+or deletion. If an attempted move places the atom or molecule center-of-mass outside
+the specified region, a new attempted move is generated. This process is repeated
+until the atom or molecule center-of-mass is inside the specified region.
If used with "fix nvt"_fix_nh.html, the temperature of the imaginary
reservoir, T, should be set to be equivalent to the target temperature
@@ -122,7 +122,7 @@ will not be in thermal equilibrium with the simulation cell. Also,
it is important that the temperature used by fix nvt be dynamic,
which can be achieved as follows:
-compute mdtemp mdatoms temp
+compute mdtemp mdatoms temp
compute_modify mdtemp dynamic yes
fix mdnvt mdatoms nvt temp 300.0 300.0 10.0
fix_modify mdnvt temp mdtemp :pre
@@ -134,7 +134,7 @@ interactions. Specifically, avoid performing so many MC translations
per timestep that atoms can move beyond the neighbor list skin
distance. See the "neighbor"_neighbor.html command for details.
-When an atom or molecule is to be inserted, its
+When an atom or molecule is to be inserted, its
coordinates are chosen at a random position within the current
simulation cell or region, and new atom velocities are randomly chosen from
the specified temperature distribution given by T. The effective
@@ -165,40 +165,40 @@ their bonds or angles constrained via SHAKE, use the {shake} keyword,
specifying as its value the ID of a separate "fix
shake"_fix_shake.html command which also appears in your input script.
-Optionally, users may specify the maximum rotation angle for
+Optionally, users may specify the maximum rotation angle for
molecular rotations using the {maxangle} keyword and specifying
the angle in degrees. Rotations are performed by generating a random
point on the unit sphere and a random rotation angle on the
range \[0,maxangle). The molecule is then rotated by that angle about an
-axis passing through the molecule center of mass. The axis is parallel
-to the unit vector defined by the point on the unit sphere.
+axis passing through the molecule center of mass. The axis is parallel
+to the unit vector defined by the point on the unit sphere.
The same procedure is used for randomly rotating molecules when they
are inserted, except that the maximum angle is 360 degrees.
-Note that fix GCMC does not use configurational bias
-MC or any other kind of sampling of intramolecular degrees of freedom.
-Inserted molecules can have different orientations, but they will all
-have the same intramolecular configuration,
-which was specified in the molecule command input.
+Note that fix GCMC does not use configurational bias
+MC or any other kind of sampling of intramolecular degrees of freedom.
+Inserted molecules can have different orientations, but they will all
+have the same intramolecular configuration,
+which was specified in the molecule command input.
For atomic gasses, inserted atoms have the specified atom type, but
-deleted atoms are any atoms that have been inserted or that belong
-to the user-specified fix group. For molecular gasses, exchanged
-molecules use the same atom types as in the template molecule
+deleted atoms are any atoms that have been inserted or that belong
+to the user-specified fix group. For molecular gasses, exchanged
+molecules use the same atom types as in the template molecule
supplied by the user. In both cases, exchanged
atoms/molecules are assigned to two groups: the default group "all"
-and the group specified in the fix gcmc command (which can also be
-"all").
+and the group specified in the fix gcmc command (which can also be
+"all").
-The gas reservoir pressure can be specified using the {pressure}
-keyword, in which case the user-specified chemical potential is
-ignored. For non-ideal gas reservoirs, the user may also specify the
+The gas reservoir pressure can be specified using the {pressure}
+keyword, in which case the user-specified chemical potential is
+ignored. For non-ideal gas reservoirs, the user may also specify the
fugacity coefficient using the {fugacity_coeff} keyword.
The {full_energy} option means that fix GCMC will compute the total
potential energy of the entire simulated system. The total system
energy before and after the proposed GCMC move is then used in the
-Metropolis criterion to determine whether or not to accept the
+Metropolis criterion to determine whether or not to accept the
proposed GCMC move. By default, this option is off, in which case
only partial energies are computed to determine the difference in
energy that would be caused by the proposed GCMC move.
@@ -216,8 +216,8 @@ potential energy calculations, including the following:
In these cases, LAMMPS will automatically apply the {full_energy}
keyword and issue a warning message.
-When the {mol} keyword is used, the {full_energy} option also includes
-the intramolecular energy of inserted and deleted molecules. If this
+When the {mol} keyword is used, the {full_energy} option also includes
+the intramolecular energy of inserted and deleted molecules. If this
is not desired, the {intra_energy} keyword can be used to define an
amount of energy that is subtracted from the final energy when a molecule
is inserted, and added to the initial energy when a molecule is
@@ -230,30 +230,30 @@ specified temperature T. Because the relative velocity of
all atoms in the molecule is zero, this may result in inserted molecules
that are systematically too cold. In addition, the intramolecular potential
energy of the inserted molecule may cause the kinetic energy
-of the molecule to quickly increase or decrease after insertion.
+of the molecule to quickly increase or decrease after insertion.
The {tfac_insert} keyword allows the user to counteract these effects
-by changing the temperature used to assign velocities to
+by changing the temperature used to assign velocities to
inserted atoms and molecules by a constant factor. For a
particular application, some experimentation may be required
to find a value of {tfac_insert} that results in inserted molecules that
equilibrate quickly to the correct temperature.
Some fixes have an associated potential energy. Examples of such fixes
-include: "efield"_fix_efield.html, "gravity"_fix_gravity.html,
-"addforce"_fix_addforce.html, "langevin"_fix_langevin.html,
-"restrain"_fix_restrain.html, "temp/berendsen"_fix_temp_berendsen.html,
-"temp/rescale"_fix_temp_rescale.html, and "wall fixes"_fix_wall.html.
-For that energy to be included in the total potential energy of the
+include: "efield"_fix_efield.html, "gravity"_fix_gravity.html,
+"addforce"_fix_addforce.html, "langevin"_fix_langevin.html,
+"restrain"_fix_restrain.html, "temp/berendsen"_fix_temp_berendsen.html,
+"temp/rescale"_fix_temp_rescale.html, and "wall fixes"_fix_wall.html.
+For that energy to be included in the total potential energy of the
system (the quantity used when performing GCMC moves),
you MUST enable the "fix_modify"_fix_modify.html {energy} option for
that fix. The doc pages for individual "fix"_fix.html commands
specify if this should be done.
-Use the {charge} option to insert atoms with a user-specified point
-charge. Note that doing so will cause the system to become non-neutral.
-LAMMPS issues a warning when using long-range electrostatics (kspace)
-with non-neutral systems. See the
-"compute group/group"_compute_group_group.html documentation for more
+Use the {charge} option to insert atoms with a user-specified point
+charge. Note that doing so will cause the system to become non-neutral.
+LAMMPS issues a warning when using long-range electrostatics (kspace)
+with non-neutral systems. See the
+"compute group/group"_compute_group_group.html documentation for more
details about simulating non-neutral systems with kspace on.
Use of this fix typically will cause the number of atoms to fluctuate,
@@ -270,9 +270,9 @@ derived from LJ parameters for argon, where h* = h/sqrt(sigma^2 *
epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and
mass = 39.948 amu.
-The {group} keyword assigns all inserted atoms to the "group"_group.html
-of the group-ID value. The {grouptype} keyword assigns all
-inserted atoms of the specified type to the "group"_group.html
+The {group} keyword assigns all inserted atoms to the "group"_group.html
+of the group-ID value. The {grouptype} keyword assigns all
+inserted atoms of the specified type to the "group"_group.html
of the group-ID value.
[Restart, fix_modify, output, run start/stop, minimize info:]
@@ -294,7 +294,7 @@ values are the following global cumulative quantities:
1 = translation attempts
2 = translation successes
3 = insertion attempts
-4 = insertion successes
+4 = insertion successes
5 = deletion attempts
6 = deletion successes
7 = rotation attempts
@@ -315,30 +315,30 @@ LAMMPS"_Section_start.html#start_3 section for more info.
Do not set "neigh_modify once yes" or else this fix will never be
called. Reneighboring is required.
-Can be run in parallel, but aspects of the GCMC part will not scale
+Can be run in parallel, but aspects of the GCMC part will not scale
well in parallel. Only usable for 3D simulations.
Note that very lengthy simulations involving insertions/deletions of
billions of gas molecules may run out of atom or molecule IDs and
-trigger an error, so it is better to run multiple shorter-duration
+trigger an error, so it is better to run multiple shorter-duration
simulations. Likewise, very large molecules have not been tested
and may turn out to be problematic.
-Use of multiple fix gcmc commands in the same input script can be
-problematic if using a template molecule. The issue is that the
+Use of multiple fix gcmc commands in the same input script can be
+problematic if using a template molecule. The issue is that the
user-referenced template molecule in the second fix gcmc command
may no longer exist since it might have been deleted by the first
fix gcmc command. An existing template molecule will need to be
referenced by the user for each subsequent fix gcmc command.
Because molecule insertion does not work in combination with
-fix rigid, simulataneous use of fix rigid or fix rigid/small
+fix rigid, simulataneous use of fix rigid or fix rigid/small
with this fix is not allowed.
[Related commands:]
"fix atom/swap"_fix_atom_swap.html,
-"fix nvt"_fix_nh.html, "neighbor"_neighbor.html,
+"fix nvt"_fix_nh.html, "neighbor"_neighbor.html,
"fix deposit"_fix_deposit.html, "fix evaporate"_fix_evaporate.html,
"delete_atoms"_delete_atoms.html
@@ -351,5 +351,5 @@ listed above.
:line
:link(Frenkel)
-[(Frenkel)] Frenkel and Smit, Understanding Molecular Simulation,
+[(Frenkel)] Frenkel and Smit, Understanding Molecular Simulation,
Academic Press, London, 2002.
diff --git a/doc/src/fix_gld.txt b/doc/src/fix_gld.txt
index fb4f96b47409c13c94d0183ae7a6468f191d1b5f..1425f62e13374d3c6f0feb14d624c63a1e2128cf 100644
--- a/doc/src/fix_gld.txt
+++ b/doc/src/fix_gld.txt
@@ -126,7 +126,7 @@ sense, a restarted simulation should produce the same behavior.
None of the "fix_modify"_fix_modify.html options are relevant to this
fix. No global or per-atom quantities are stored by this fix for
-access by various "output commands"_Section_howto.html#howto_15.
+access by various "output commands"_Section_howto.html#howto_15.
This fix can ramp its target temperature over multiple runs, using the
{start} and {stop} keywords of the "run"_run.html command. See the
diff --git a/doc/src/fix_gle.txt b/doc/src/fix_gle.txt
index 22019e744272bf97c2e0b2758a20494d5df36e4c..79b5abe5b05d9fea86792a6b074b7037a84362d3 100644
--- a/doc/src/fix_gle.txt
+++ b/doc/src/fix_gle.txt
@@ -20,7 +20,7 @@ Amatrix = file to read the drift matrix A from :l
seed = random number seed to use for generating noise (positive integer) :l
zero or more keyword/value pairs may be appended :l
keyword = {noneq} or {every}
- {noneq} Cmatrix = file to read the non-equilibrium covariance matrix from
+ {noneq} Cmatrix = file to read the non-equilibrium covariance matrix from
{every} stride = apply the GLE once every time steps. Reduces the accuracy
of the integration of the GLE, but has *no effect* on the accuracy of equilibrium
sampling. It might change sampling properties when used together with {noneq}. :pre
@@ -35,13 +35,13 @@ fix 1 all gle 6 300 300 31415 qt-300k.A noneq qt-300k.C :pre
Apply a Generalized Langevin Equation (GLE) thermostat as described
in "(Ceriotti)"_#Ceriotti. The formalism allows one to obtain a number
-of different effects ranging from efficient sampling of all
-vibrational modes in the system to inexpensive (approximate)
-modelling of nuclear quantum effects. Contrary to
-"fix langevin"_fix_langevin.html, this fix performs both
-thermostatting and evolution of the Hamiltonian equations of motion, so it
-should not be used together with "fix nve"_fix_nve.html -- at least not
-on the same atom groups.
+of different effects ranging from efficient sampling of all
+vibrational modes in the system to inexpensive (approximate)
+modelling of nuclear quantum effects. Contrary to
+"fix langevin"_fix_langevin.html, this fix performs both
+thermostatting and evolution of the Hamiltonian equations of motion, so it
+should not be used together with "fix nve"_fix_nve.html -- at least not
+on the same atom groups.
Each degree of freedom in the thermostatted group is supplemented
with Ns additional degrees of freedom s, and the equations of motion
@@ -50,30 +50,30 @@ become
dq/dt=p/m
d(p,s)/dt=(F,0) - A(p,s) + B dW/dt :pre
-where F is the physical force, A is the drift matrix (that generalizes
-the friction in Langevin dynamics), B is the diffusion term and dW/dt
+where F is the physical force, A is the drift matrix (that generalizes
+the friction in Langevin dynamics), B is the diffusion term and dW/dt
un-correlated Gaussian random forces. The A matrix couples the physical
-(q,p) dynamics with that of the additional degrees of freedom,
-and makes it possible to obtain effectively a history-dependent
-noise and friction kernel.
+(q,p) dynamics with that of the additional degrees of freedom,
+and makes it possible to obtain effectively a history-dependent
+noise and friction kernel.
The drift matrix should be given as an external file {Afile},
as a (Ns+1 x Ns+1) matrix in inverse time units. Matrices that are
-optimal for a given application and the system of choice can be
+optimal for a given application and the system of choice can be
obtained from "(GLE4MD)"_#GLE4MD.
-Equilibrium sampling a temperature T is obtained by specifiying the
-target value as the {Tstart} and {Tstop} arguments, so that the diffusion
+Equilibrium sampling a temperature T is obtained by specifiying the
+target value as the {Tstart} and {Tstop} arguments, so that the diffusion
matrix that gives canonical sampling for a given A is computed automatically.
However, the GLE framework also allow for non-equilibrium sampling, that
can be used for instance to model inexpensively zero-point energy
-effects "(Ceriotti2)"_#Ceriotti2. This is achieved specifying the
+effects "(Ceriotti2)"_#Ceriotti2. This is achieved specifying the
{noneq} keyword followed by the name of the file that contains the
static covariance matrix for the non-equilibrium dynamics.
-Since integrating GLE dynamics can be costly when used together with
-simple potentials, one can use the {every} optional keyword to
-apply the Langevin terms only once every several MD steps, in a
+Since integrating GLE dynamics can be costly when used together with
+simple potentials, one can use the {every} optional keyword to
+apply the Langevin terms only once every several MD steps, in a
multiple time-step fashion. This should be used with care when doing
non-equilibrium sampling, but should have no effect on equilibrium
averages when using canonical sampling.
@@ -82,15 +82,15 @@ The random number {seed} must be a positive integer. A Marsaglia random
number generator is used. Each processor uses the input seed to
generate its own unique seed and its own stream of random numbers.
Thus the dynamics of the system will not be identical on two runs on
-different numbers of processors.
+different numbers of processors.
-Note also that the Generalized Langevin Dynamics scheme that is
+Note also that the Generalized Langevin Dynamics scheme that is
implemented by the "fix gld"_fix_gld.html scheme is closely related
to the present one. In fact, it should be always possible to cast the
Prony series form of the memory kernel used by GLD into an appropriate
input matrix for "fix gle"_fix_gle.html. While the GLE scheme is more
general, the form used by "fix gld"_fix_gld.html can be more directly
-related to the representation of an implicit solvent environment.
+related to the representation of an implicit solvent environment.
[Restart, fix_modify, output, run start/stop, minimize info:]
@@ -101,9 +101,9 @@ do "exact" restarts with this fix, where the simulation continues on
the same as if no restart had taken place. However, in a statistical
sense, a restarted simulation should produce the same behavior.
Note however that you should use a different seed each time you
-restart, otherwise the same sequence of random numbers will be used
-each time, which might lead to stochastic synchronization and
-subtle artefacts in the sampling.
+restart, otherwise the same sequence of random numbers will be used
+each time, which might lead to stochastic synchronization and
+subtle artefacts in the sampling.
This fix can ramp its target temperature over multiple runs, using the
{start} and {stop} keywords of the "run"_run.html command. See the
@@ -112,24 +112,24 @@ This fix can ramp its target temperature over multiple runs, using the
The "fix_modify"_fix_modify.html {energy} option is supported by this
fix to add the energy change induced by Langevin thermostatting to the
system's potential energy as part of "thermodynamic
-output"_thermo_style.html.
+output"_thermo_style.html.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. The scalar is the
cummulative energy change due to this fix. The scalar value
-calculated by this fix is "extensive".
+calculated by this fix is "extensive".
-[Restrictions:]
+[Restrictions:]
The GLE thermostat in its current implementation should not be used
with rigid bodies, SHAKE or RATTLE. It is expected that all the
thermostatted degrees of freedom are fully flexible, and the sampled
ensemble will not be correct otherwise.
-In order to perform constant-pressure simulations please use
-"fix press/berendsen"_fix_press_berendsen.html, rather than
+In order to perform constant-pressure simulations please use
+"fix press/berendsen"_fix_press_berendsen.html, rather than
"fix npt"_fix_nh.html, to avoid duplicate integration of the
-equations of motion.
+equations of motion.
This fix is part of the USER-MISC package. It is only enabled if LAMMPS
was built with that package. See the "Making
@@ -144,12 +144,12 @@ dpd/tstat"_pair_dpd.html, "fix gld"_fix_gld.html
:line
:link(Ceriotti)
-[(Ceriotti)] Ceriotti, Bussi and Parrinello, J Chem Theory Comput 6,
+[(Ceriotti)] Ceriotti, Bussi and Parrinello, J Chem Theory Comput 6,
1170-80 (2010)
:link(GLE4MD)
[(GLE4MD)] "http://epfl-cosmo.github.io/gle4md/"_http://epfl-cosmo.github.io/gle4md/
:link(Ceriotti2)
-[(Ceriotti2)] Ceriotti, Bussi and Parrinello, Phys Rev Lett 103,
+[(Ceriotti2)] Ceriotti, Bussi and Parrinello, Phys Rev Lett 103,
030603 (2009)
diff --git a/doc/src/fix_gravity.txt b/doc/src/fix_gravity.txt
index d2f15c195ce8fed99883133521495f10ab5909ef..04b0fd091e5bdf8b66e23af01fa2caa0358e8ec8 100644
--- a/doc/src/fix_gravity.txt
+++ b/doc/src/fix_gravity.txt
@@ -113,7 +113,7 @@ more instructions on how to use the accelerated styles effectively.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
-files"_restart.html.
+files"_restart.html.
The "fix_modify"_fix_modify.html {energy} option is supported by this
fix to add the gravitational potential energy of the system to the
diff --git a/doc/src/fix_heat.txt b/doc/src/fix_heat.txt
index a60771199fb582e857a0aeefed45a9c4d27607e5..23db87dac27d8fc51d958bb1df857a0b6539e426 100644
--- a/doc/src/fix_heat.txt
+++ b/doc/src/fix_heat.txt
@@ -110,9 +110,9 @@ are relevant to this fix.
This fix computes a global scalar which can be accessed by various
"output commands"_Section_howto.html#howto_15. This scalar is the
most recent value by which velocites were scaled. The scalar value
-calculated by this fix is "intensive". If {eflux} is specified as
+calculated by this fix is "intensive". If {eflux} is specified as
an atom-style variable, this fix computes the average value by which
-the velocities were scaled for all of the atoms that had their
+the velocities were scaled for all of the atoms that had their
velocities scaled.
No parameter of this fix can be used with the {start/stop} keywords of
diff --git a/doc/src/fix_imd.txt b/doc/src/fix_imd.txt
index 283755a7965219bb483185f6bb6d98bcc508347a..b2756128191740d86ec6a9be5a18a831e48a0627 100644
--- a/doc/src/fix_imd.txt
+++ b/doc/src/fix_imd.txt
@@ -29,7 +29,7 @@ keyword = {unwrap} or {fscale} or {trate} :l
[Examples:]
-fix vmd all imd 5678
+fix vmd all imd 5678
fix comm all imd 8888 trate 5 unwrap on fscale 10.0 :pre
[Description:]
@@ -103,7 +103,7 @@ prompts appears, one types the command line:
imd connect localhost 5678 :pre
-This assumes that {fix imd} was started with 5678 as a port
+This assumes that {fix imd} was started with 5678 as a port
number for the IMD protocol.
The steps to do interactive manipulation of a running simulation in
@@ -116,10 +116,10 @@ apply forces to your simulation. Click on an atom, residue, or
fragment and drag to apply a force. Click quickly without moving the
mouse to turn the force off. You can also use a variety of 3D position
trackers to apply forces to your simulation. Game controllers or haptic
-devices with force-feedback such as the Novint Falcon or Sensable
+devices with force-feedback such as the Novint Falcon or Sensable
PHANTOM allow you to feel the resistance due to inertia or interactions
-with neighbors that the atoms experience you are trying to move, as if
-they were real objects. See the "VMD IMD Homepage"_imdvmd and the
+with neighbors that the atoms experience you are trying to move, as if
+they were real objects. See the "VMD IMD Homepage"_imdvmd and the
"VRPN-ICMS Homepage"_vrpnicms for more details.
If IMD control messages are received, a line of text describing the
@@ -127,8 +127,8 @@ message and its effect will be printed to the LAMMPS output screen, if
screen output is active.
:link(VMD,http://www.ks.uiuc.edu/Research/vmd)
-:link(imdvmd,http://www.ks.uiuc.edu/Research/vmd/imd/)
-:link(vrpnicms,http://sites.google.com/site/akohlmey/software/vrpn-icms)
+:link(imdvmd,http://www.ks.uiuc.edu/Research/vmd/imd/)
+:link(vrpnicms,http://sites.google.com/site/akohlmey/software/vrpn-icms)
[Restart, fix_modify, output, run start/stop, minimize info:]
diff --git a/doc/src/fix_ipi.txt b/doc/src/fix_ipi.txt
index 4f27d481a88e22c3ac75d024f622e1898083b8c5..3899f505293fbdc3e398af1c5fcaee8cf7e023cd 100644
--- a/doc/src/fix_ipi.txt
+++ b/doc/src/fix_ipi.txt
@@ -62,7 +62,7 @@ coordinates received from i-PI before forces are ever evaluated.
There is no restart information associated with this fix, since all
the dynamical parameters are dealt with by i-PI.
-[Restrictions:]
+[Restrictions:]
Using this fix on anything other than all atoms requires particular
care, since i-PI will know nothing on atoms that are not those whose
diff --git a/doc/src/fix_langevin.txt b/doc/src/fix_langevin.txt
index a1d3f97f04a62e1d14563ad18a23d8f5798855a4..9dba4da3751223140397d5d7b0f4983c526bf680 100644
--- a/doc/src/fix_langevin.txt
+++ b/doc/src/fix_langevin.txt
@@ -239,7 +239,7 @@ limit of the integrator), while still producing the correct Boltzmann
distribution of atom positions. It is implemented within LAMMPS, by
changing how the the random force is applied so that it is composed of
the average of two random forces representing half-contributions from
-the previous and current time intervals.
+the previous and current time intervals.
In common with all methods based on Verlet integration, the
discretized velocities generated by this method in conjunction with
@@ -340,5 +340,5 @@ types, tally = no, zero = no, gjf = no.
:link(Gronbech-Jensen)
[(Gronbech-Jensen)] Gronbech-Jensen and Farago, Mol Phys, 111, 983
-(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm,
+(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm,
185, 524 (2014)
diff --git a/doc/src/fix_langevin_drude.txt b/doc/src/fix_langevin_drude.txt
index 4fee37fd3167cf5335de99fcd41cc80a8bdeb7b0..aebf6986890c674e534f20787b984987b4326fc4 100644
--- a/doc/src/fix_langevin_drude.txt
+++ b/doc/src/fix_langevin_drude.txt
@@ -64,15 +64,15 @@ Masses:
The Langevin forces are computed as
\begin\{equation\} F' = - \frac \{M'\} \{\mathtt\{damp\_com\}\}\, V' + F_r' \end\{equation\}
\begin\{equation\} f' = - \frac \{m'\} \{\mathtt\{damp\_drude\}\}\, v' + f_r' \end\{equation\}
-\(F_r'\) is a random force proportional to
-\(\sqrt \{ \frac \{2\, k_B \mathtt\{Tcom\}\, m'\}
- \{\mathrm dt\, \mathtt\{damp\_com\} \}
+\(F_r'\) is a random force proportional to
+\(\sqrt \{ \frac \{2\, k_B \mathtt\{Tcom\}\, m'\}
+ \{\mathrm dt\, \mathtt\{damp\_com\} \}
\} \). :b
-\(f_r'\) is a random force proportional to
-\(\sqrt \{ \frac \{2\, k_B \mathtt\{Tdrude\}\, m'\}
- \{\mathrm dt\, \mathtt\{damp\_drude\} \}
+\(f_r'\) is a random force proportional to
+\(\sqrt \{ \frac \{2\, k_B \mathtt\{Tdrude\}\, m'\}
+ \{\mathrm dt\, \mathtt\{damp\_drude\} \}
\} \). :b
-Then the real forces acting on the particles are computed from the inverse
+Then the real forces acting on the particles are computed from the inverse
transform:
\begin\{equation\} F = \frac M \{M'\}\, F' - f' \end\{equation\}
\begin\{equation\} f = \frac m \{M'\}\, F' + f' \end\{equation\}
diff --git a/doc/src/fix_langevin_eff.txt b/doc/src/fix_langevin_eff.txt
index 7d1253dabb8a7a11b6c3672b6ab8116f8172fa91..4b09d695b9d25d45fdb1910723695508cb2b18ca 100644
--- a/doc/src/fix_langevin_eff.txt
+++ b/doc/src/fix_langevin_eff.txt
@@ -110,4 +110,4 @@ The option defaults are scale = 1.0 for all types and tally = no.
[(Dunweg)] Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).
:link(Schneider)
-[(Schneider)] Schneider and Stoll, Phys Rev B, 17, 1302 (1978).
+[(Schneider)] Schneider and Stoll, Phys Rev B, 17, 1302 (1978).
diff --git a/doc/src/fix_lb_fluid.txt b/doc/src/fix_lb_fluid.txt
index 31ab5ae9c4c4fc8388457b68fdb1c4d550d24978..b4447b65c25e4c6a00d702e043b0459bc835f860 100755
--- a/doc/src/fix_lb_fluid.txt
+++ b/doc/src/fix_lb_fluid.txt
@@ -15,10 +15,10 @@ fix ID group-ID lb/fluid nevery LBtype viscosity density keyword values ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
lb/fluid = style name of this fix command :l
nevery = update the lattice-Boltzmann fluid every this many timesteps :l
-LBtype = 1 to use the standard finite difference LB integrator,
+LBtype = 1 to use the standard finite difference LB integrator,
2 to use the LB integrator of "Ollila et al."_#Ollila :l
viscosity = the fluid viscosity (units of mass/(time*length)). :l
-density = the fluid density. :l
+density = the fluid density. :l
zero or more keyword/value pairs may be appended :l
keyword = {setArea} or {setGamma} or {scaleGamma} or {dx} or {dm} or {a0} or {noise} or {calcforce} or {trilinear} or {D3Q19} or {read_restart} or {write_restart} or {zwall_velocity} or {bodyforce} or {printfluid} :l
@@ -29,14 +29,14 @@ keyword = {setArea} or {setGamma} or {scaleGamma} or {dx} or {dm} or {a0} or {no
gamma = user set value for the force coupling constant.
{scaleGamma} values = type gammaFactor
type = atom type (1-N)
- gammaFactor = factor to scale the {setGamma} gamma value by, for the specified atom type.
+ gammaFactor = factor to scale the {setGamma} gamma value by, for the specified atom type.
{dx} values = dx_LB = the lattice spacing.
{dm} values = dm_LB = the lattice-Boltzmann mass unit.
{a0} values = a_0_real = the square of the speed of sound in the fluid.
- {noise} values = Temperature seed
- Temperature = fluid temperature.
- seed = random number generator seed (positive integer)
- {calcforce} values = N forcegroup-ID
+ {noise} values = Temperature seed
+ Temperature = fluid temperature.
+ seed = random number generator seed (positive integer)
+ {calcforce} values = N forcegroup-ID
N = output the force and torque every N timesteps
forcegroup-ID = ID of the particle group to calculate the force and torque of
{trilinear} values = none (used to switch from the default Peskin interpolation stencil to the trilinear stencil).
@@ -55,11 +55,11 @@ fix 1 all lb/fluid 1 1 1.0 0.0009982071 setArea 1 1.144592082 dx 2.0 dm 0.3 tril
[Description:]
-Implement a lattice-Boltzmann fluid on a uniform mesh covering the LAMMPS
+Implement a lattice-Boltzmann fluid on a uniform mesh covering the LAMMPS
simulation domain. The MD particles described by {group-ID} apply a velocity
dependent force to the fluid.
-The lattice-Boltzmann algorithm solves for the fluid motion governed by
+The lattice-Boltzmann algorithm solves for the fluid motion governed by
the Navier Stokes equations,
:c,image(Eqs/fix_lb_fluid_navierstokes.jpg)
@@ -98,7 +98,7 @@ Physical variables are then defined in terms of moments of the distribution
functions,
:c,image(Eqs/fix_lb_fluid_properties.jpg)
-
+
Full details of the lattice-Boltzmann algorithm used can be found in
"Mackay et al."_#fluid-Mackay.
@@ -173,7 +173,7 @@ significantly larger than the mass of the fluid at the particle
location, in order to approximate an infinitely massive particle (see
the dragforce test run for an example).
-:line
+:line
Inside the fix, parameters are scaled by the lattice-Boltzmann
timestep, dt, grid spacing, dx, and mass unit, dm. dt is set equal to
@@ -277,7 +277,7 @@ are assumed to be stationary.
If the {bodyforce} keyword is used, a constant body force is added to
the fluid, defined by it's x, y and z components.
-If the {printfluid} keyword is used, followed by a positive integer, N,
+If the {printfluid} keyword is used, followed by a positive integer, N,
the fluid densities and velocities at each lattice site are printed to the
screen every N timesteps.
@@ -340,17 +340,17 @@ lb/pc"_fix_lb_pc.html
[Default:]
-By default, the force coupling constant is set according to
+By default, the force coupling constant is set according to
:c,image(Eqs/fix_lb_fluid_gammadefault.jpg)
and an area of dx_lb^2 per node, used to calculate the fluid mass at
the particle node location, is assumed.
-dx is chosen such that tau/(delta t_LB) =
-(3 eta dt_LB)/(rho dx_lb^2) is approximately equal to 1.
-dm is set equal to 1.0.
-a0 is set equal to (1/3)*(dx_lb/dt_lb)^2.
+dx is chosen such that tau/(delta t_LB) =
+(3 eta dt_LB)/(rho dx_lb^2) is approximately equal to 1.
+dm is set equal to 1.0.
+a0 is set equal to (1/3)*(dx_lb/dt_lb)^2.
The Peskin stencil is used as the default interpolation method.
The D3Q15 lattice is used for the lattice-Boltzmann algorithm.
If walls are present, they are assumed to be stationary.
@@ -360,7 +360,7 @@ If walls are present, they are assumed to be stationary.
:link(Ollila)
[(Ollila et al.)] Ollila, S.T.T., Denniston, C., Karttunen, M., and Ala-Nissila, T., Fluctuating lattice-Boltzmann model for complex fluids, J. Chem. Phys. 134 (2011) 064902.
-:link(fluid-Mackay)
+:link(fluid-Mackay)
[(Mackay et al.)] Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
:link(Mackay2)
diff --git a/doc/src/fix_lb_momentum.txt b/doc/src/fix_lb_momentum.txt
index be2f77543f442b7feb4249c94508ee6b5da71b85..97965e870d95b70688428bd17304bdb83dce43e5 100755
--- a/doc/src/fix_lb_momentum.txt
+++ b/doc/src/fix_lb_momentum.txt
@@ -23,7 +23,7 @@ keyword = {linear} :l
[Examples:]
-fix 1 sphere lb/momentum
+fix 1 sphere lb/momentum
fix 1 all lb/momentum linear 1 1 0 :pre
[Description:]
@@ -54,7 +54,7 @@ commands"_Section_howto.html#howto_15. No parameter of this fix can be
used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
Can only be used if a lattice-Boltzmann fluid has been created via the
"fix lb/fluid"_fix_lb_fluid.html command, and must come after this
@@ -68,6 +68,6 @@ LAMMPS"_Section_start.html#start_3 section for more info.
"fix momentum"_fix_momentum.html, "fix lb/fluid"_fix_lb_fluid.html
-[Default:]
+[Default:]
Zeros the total system linear momentum in each dimension.
diff --git a/doc/src/fix_lb_pc.txt b/doc/src/fix_lb_pc.txt
index 81b2c4a28496cb83bae3e5a5042b39ce4af5f8b7..4fd90d7c9315d05816bbcce9d2d9d86f0f4841da 100755
--- a/doc/src/fix_lb_pc.txt
+++ b/doc/src/fix_lb_pc.txt
@@ -39,7 +39,7 @@ commands"_Section_howto.html#howto_15. No parameter of this fix can be
used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
This fix is part of the USER-LB package. It is only enabled if LAMMPS
was built with that package. See the "Making
@@ -58,5 +58,5 @@ lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html
:line
-:link(Mackay)
+:link(Mackay)
[(Mackay et al.)] Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
diff --git a/doc/src/fix_lb_rigid_pc_sphere.txt b/doc/src/fix_lb_rigid_pc_sphere.txt
index bd42978c274d1c6f43cc800eeba50556d5ae507b..468ebe1ff5d31e8b224e6b864b3a8949eafd7c22 100755
--- a/doc/src/fix_lb_rigid_pc_sphere.txt
+++ b/doc/src/fix_lb_rigid_pc_sphere.txt
@@ -26,14 +26,14 @@ keyword = {force} or {torque} or {innerNodes} :l
xflag,yflag,zflag = off/on if component of center-of-mass force is active
{torque} values = M xflag yflag zflag
M = which rigid body from 1-Nbody (see asterisk form below)
- xflag,yflag,zflag = off/on if component of center-of-mass torque is active
- {innerNodes} values = innergroup-ID
+ xflag,yflag,zflag = off/on if component of center-of-mass torque is active
+ {innerNodes} values = innergroup-ID
innergroup-ID = ID of the atom group which does not experience a hydrodynamic force from the lattice-Boltzmann fluid :pre
:ule
[Examples:]
-fix 1 spheres lb/rigid/pc/sphere
+fix 1 spheres lb/rigid/pc/sphere
fix 1 all lb/rigid/pc/sphere force 1 0 0 innerNodes ForceAtoms :pre
[Description:]
@@ -68,7 +68,7 @@ is desirable simply to place an atom at the center of each sphere,
which does not contribute to the hydrodynamic force, and have these
central atoms interact with one another.
-:line
+:line
Apart from the features described above, this fix is very similar to
the rigid fix (although it includes fewer optional arguments, and
@@ -119,7 +119,7 @@ No parameter of these fixes can be used with the {start/stop} keywords
of the "run"_run.html command. These fixes are not invoked during
"energy minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
This fix is part of the USER-LB package. It is only enabled if LAMMPS
was built with that package. See the "Making
@@ -136,7 +136,7 @@ by default.
"fix lb/fluid"_fix_lb_fluid.html, "fix lb/pc"_fix_lb_pc.html
-[Default:]
+[Default:]
The defaults are force * on on on, and torque * on on on.
diff --git a/doc/src/fix_lb_viscous.txt b/doc/src/fix_lb_viscous.txt
index 946f331d3b2178926c03858bb09face2dbbe8d16..b88700a136c5c9adc5c28761b626f379dde945b2 100755
--- a/doc/src/fix_lb_viscous.txt
+++ b/doc/src/fix_lb_viscous.txt
@@ -11,13 +11,13 @@ fix lb/viscous command :h3
[Syntax:]
fix ID group-ID lb/viscous :pre
-
+
ID, group-ID are documented in "fix"_fix.html command
lb/viscous = style name of this fix command :ul
[Examples:]
-fix 1 flow lb/viscous
+fix 1 flow lb/viscous
[Description:]
@@ -90,5 +90,5 @@ lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html
:line
-:link(Mackay)
+:link(Mackay)
[(Mackay et al.)] Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
diff --git a/doc/src/fix_lineforce.txt b/doc/src/fix_lineforce.txt
index 8b589632b6718ee752c8b715e75ea2fc199fca6b..65672fc5a5bdce5ca34fbff81f1c5fb0b94d6c07 100644
--- a/doc/src/fix_lineforce.txt
+++ b/doc/src/fix_lineforce.txt
@@ -48,4 +48,4 @@ invoked by the "minimize"_minimize.html command.
"fix planeforce"_fix_planeforce.html
-[Default:] none
+[Default:] none
diff --git a/doc/src/fix_move.txt b/doc/src/fix_move.txt
index 89bd37bf047dfabe04f2cc3a266775fd3077c23c..9bbe252c1fc9290994b341880ed20ed1bc80a8b3 100644
--- a/doc/src/fix_move.txt
+++ b/doc/src/fix_move.txt
@@ -200,7 +200,7 @@ different value after reading a restart file, if you expect a fix move
command to work in an uninterrupted fashion.
None of the "fix_modify"_fix_modify.html options are relevant to this
-fix.
+fix.
This fix produces a per-atom array which can be accessed by various
"output commands"_Section_howto.html#howto_15. The number of columns
diff --git a/doc/src/fix_msst.txt b/doc/src/fix_msst.txt
index 60dbc1f20dd89caf97986c427974db44a961a623..fb47f9a0af2e53dca5d31467bc569475a5f49b42 100644
--- a/doc/src/fix_msst.txt
+++ b/doc/src/fix_msst.txt
@@ -10,7 +10,7 @@
[Syntax:]
-fix ID group-ID msst dir shockvel keyword value ... :pre
+fix ID group-ID msst dir shockvel keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
msst = style name of this fix :l
@@ -21,7 +21,7 @@ keyword = {q} or {mu} or {p0} or {v0} or {e0} or {tscale} :l
{q} value = cell mass-like parameter (mass^2/distance^4 units)
{mu} value = artificial viscosity (mass/length/time units)
{p0} value = initial pressure in the shock equations (pressure units)
- {v0} value = initial simulation cell volume in the shock equations (distance^3 units)
+ {v0} value = initial simulation cell volume in the shock equations (distance^3 units)
{e0} value = initial total energy (energy units)
{tscale} value = reduction in initial temperature (unitless fraction between 0.0 and 1.0) :pre
:ule
@@ -49,7 +49,7 @@ compressing, either the shock speed is chosen to be below the material
sound speed or {p0} has been chosen inaccurately. Volume compression
at the start can be sped up by using a non-zero value of {tscale}. Use
the smallest value of {tscale} that results in compression.
-
+
Under some special high-symmetry conditions, the pressure (volume)
and/or temperature of the system may oscillate for many cycles even
with an appropriate choice of mass-like parameter {q}. Such
@@ -81,7 +81,7 @@ This fix computes a temperature and pressure each timestep. To do
this, the fix creates its own computes of style "temp" and "pressure",
as if these commands had been issued:
-compute fix-ID_temp group-ID temp
+compute fix-ID_temp group-ID temp
compute fix-ID_press group-ID pressure fix-ID_temp :pre
See the "compute temp"_compute_temp.html and "compute
@@ -112,15 +112,15 @@ The global vector contains four values in this order:
\[{dhugoniot}, {drayleigh}, {lagrangian_speed}, {lagrangian_position}\]
-{dhugoniot} is the departure from the Hugoniot (temperature units).
-{drayleigh} is the departure from the Rayleigh line (pressure units).
+{dhugoniot} is the departure from the Hugoniot (temperature units).
+{drayleigh} is the departure from the Rayleigh line (pressure units).
{lagrangian_speed} is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).
{lagrangian_position} is the computational cell position in the reference frame moving at the shock speed. This is usually a good estimate of distance of the computational cell behind the shock front. :ol
To print these quantities to the log file with descriptive column
headers, the following LAMMPS commands are suggested:
-fix msst all msst z
+fix msst all msst z
fix_modify msst energy yes
variable dhug equal f_msst\[1\]
variable dray equal f_msst\[2\]
@@ -142,7 +142,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
All cell dimensions must be periodic. This fix can not be used with a
triclinic cell. The MSST fix has been tested only for the group-ID
all.
-
+
[Related commands:]
"fix nphug"_fix_nphug.html, "fix deform"_fix_deform.html
diff --git a/doc/src/fix_neb.txt b/doc/src/fix_neb.txt
index c632ec63db1069537d292120131ff0704078fa05..9d11b7289e4d2ae40da9f66e0e974a156e780fac 100644
--- a/doc/src/fix_neb.txt
+++ b/doc/src/fix_neb.txt
@@ -11,7 +11,7 @@ fix neb command :h3
[Syntax:]
fix ID group-ID neb Kspring :pre
-
+
ID, group-ID are documented in "fix"_fix.html command
neb = style name of this fix command
Kspring = inter-replica spring constant (force/distance units) :ul
diff --git a/doc/src/fix_nh.txt b/doc/src/fix_nh.txt
index 192f88b8f37ab5b25d7f4f734af952af7a0bf8f4..0938509b45dd02a16fa9a3338fb7096722fa3ebb 100644
--- a/doc/src/fix_nh.txt
+++ b/doc/src/fix_nh.txt
@@ -57,7 +57,7 @@ keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {y
{fixedpoint} values = x y z
x,y,z = perform barostat dilation/contraction around this point (distance units)
{update} value = {dipole} or {dipole/dlm}
- dipole = update dipole orientation (only for sphere variants)
+ dipole = update dipole orientation (only for sphere variants)
dipole/dlm = use DLM integrator to update dipole orientation (only for sphere variants) :pre
:ule
diff --git a/doc/src/fix_nphug.txt b/doc/src/fix_nphug.txt
index 50003142d9ee770852400b43eb89314660488ec1..f72bf292ea303208c3c830f06913ab5dbc0ddd8a 100644
--- a/doc/src/fix_nphug.txt
+++ b/doc/src/fix_nphug.txt
@@ -51,44 +51,44 @@ This command is a variant of the Nose-Hoover
It performs time integration of the Hugoniostat equations
of motion developed by Ravelo et al. "(Ravelo)"_#Ravelo.
These equations compress the system to a state with average
-axial stress or pressure equal to the specified target value
+axial stress or pressure equal to the specified target value
and that satisfies the Rankine-Hugoniot (RH)
jump conditions for steady shocks.
-The compression can be performed
+The compression can be performed
either
hydrostatically (using keyword {iso}, {aniso}, or {tri}) or uniaxially
(using keywords {x}, {y}, or {z}). In the hydrostatic case,
the cell dimensions change dynamically so that the average axial stress
-in all three directions converges towards the specified target value.
-In the uniaxial case, the chosen cell dimension changes dynamically
+in all three directions converges towards the specified target value.
+In the uniaxial case, the chosen cell dimension changes dynamically
so that the average
axial stress in that direction converges towards the target value. The
other two cell dimensions are kept fixed (zero lateral strain).
This leads to the following additional restrictions on the keywords:
-One and only one of the following keywords should be used: {iso}, {aniso}, {tri}, {x}, {y}, {z}
+One and only one of the following keywords should be used: {iso}, {aniso}, {tri}, {x}, {y}, {z}
The specified initial and final target pressures must be the same.
The keywords {xy}, {xz}, {yz} may not be used.
-The only admissible value for the couple keyword is {xyz}, which has the same effect as keyword {iso}
+The only admissible value for the couple keyword is {xyz}, which has the same effect as keyword {iso}
The {temp} keyword must be used to specify the time constant for kinetic energy relaxation, but initial and final target temperature values are ignored. :ul
Essentially, a Hugoniostat simulation is an NPT simulation in which the
-user-specified target temperature is replaced with a time-dependent
+user-specified target temperature is replaced with a time-dependent
target temperature Tt obtained from the following equation:
-:c,image(Eqs/fix_nphug.jpg)
+:c,image(Eqs/fix_nphug.jpg)
where T and Tt are the instantaneous and target temperatures,
P and P0 are the instantaneous and reference pressures or axial stresses,
-depending on whether hydrostatic or uniaxial compression is being
+depending on whether hydrostatic or uniaxial compression is being
performed, V and V0 are the instantaneous and reference volumes,
E and E0 are the instantaneous and reference internal energy (potential
plus kinetic), Ndof is the number of degrees of freedom used in the
-definition of temperature, and kB is the Boltzmann constant. Delta is the
+definition of temperature, and kB is the Boltzmann constant. Delta is the
negative deviation of the instantaneous temperature from the target temperature.
-When the system reaches a stable equilibrium, the value of Delta should
+When the system reaches a stable equilibrium, the value of Delta should
fluctuate about zero.
The values of E0, V0, and P0 are the instantaneous values at the start of
@@ -162,7 +162,7 @@ more instructions on how to use the accelerated styles effectively.
[Restart, fix_modify, output, run start/stop, minimize info:]
-This fix writes the values of E0, V0, and P0, as well as the
+This fix writes the values of E0, V0, and P0, as well as the
state of all the thermostat and barostat
variables to "binary restart files"_restart.html. See the
"read_restart"_read_restart.html command for info on how to re-specify
@@ -172,7 +172,7 @@ operation of the fix continues in an uninterrupted fashion.
The "fix_modify"_fix_modify.html {e0}, {v0} and {p0} keywords
can be used to define the values of E0, V0, and P0. Note the
the values for {e0} and {v0} are extensive, and so must correspond
-to the total energy and volume of the entire system, not energy and
+to the total energy and volume of the entire system, not energy and
volume per atom. If any of these quantities are not specified, then the
instantaneous value in the system at the start of the simulation is used.
diff --git a/doc/src/fix_npt_asphere.txt b/doc/src/fix_npt_asphere.txt
index 3705c8cc593de84248c90cbb4cdadac1ab0fb982..40cc7ed2b2cef84dcb088bb0e7edb44350414e59 100755
--- a/doc/src/fix_npt_asphere.txt
+++ b/doc/src/fix_npt_asphere.txt
@@ -63,7 +63,7 @@ unchanged and controlling the pressure of a surrounding fluid.
:line
This fix computes a temperature and pressure each timestep. To do
-this, the fix creates its own computes of style "temp/asphere" and
+this, the fix creates its own computes of style "temp/asphere" and
"pressure", as if these commands had been issued:
compute fix-ID_temp all temp/asphere
diff --git a/doc/src/fix_npt_body.txt b/doc/src/fix_npt_body.txt
index 54501ca76574eca391c67f199a1eb4c40c9c4cc1..c098ae216b39a4f25db27ad5481f73bde78ab0bc 100755
--- a/doc/src/fix_npt_body.txt
+++ b/doc/src/fix_npt_body.txt
@@ -62,7 +62,7 @@ unchanged and controlling the pressure of a surrounding fluid.
:line
This fix computes a temperature and pressure each timestep. To do
-this, the fix creates its own computes of style "temp/body" and
+this, the fix creates its own computes of style "temp/body" and
"pressure", as if these commands had been issued:
compute fix-ID_temp all temp/body
diff --git a/doc/src/fix_npt_sphere.txt b/doc/src/fix_npt_sphere.txt
index be6e085c2609a0b9e1e84f76453e5a59bce68552..767be24bcab401d5dec4185acf03906435678b6c 100755
--- a/doc/src/fix_npt_sphere.txt
+++ b/doc/src/fix_npt_sphere.txt
@@ -62,7 +62,7 @@ unchanged and controlling the pressure of a surrounding fluid.
:line
This fix computes a temperature and pressure each timestep. To do
-this, the fix creates its own computes of style "temp/sphere" and
+this, the fix creates its own computes of style "temp/sphere" and
"pressure", as if these commands had been issued:
compute fix-ID_temp all temp/sphere
diff --git a/doc/src/fix_nve_asphere.txt b/doc/src/fix_nve_asphere.txt
index 1a6febe7647ad38750384cc756c9d5932e0ce36c..817e6985c5e6c8639ce1d13bf66f07ac99d702db 100755
--- a/doc/src/fix_nve_asphere.txt
+++ b/doc/src/fix_nve_asphere.txt
@@ -65,7 +65,7 @@ more instructions on how to use the accelerated styles effectively.
:line
-[Restrictions:]
+[Restrictions:]
This fix is part of the ASPHERE package. It is only enabled if LAMMPS
was built with that package. See the "Making
diff --git a/doc/src/fix_nve_asphere_noforce.txt b/doc/src/fix_nve_asphere_noforce.txt
index bc7bc698d28ae3724710d9c240ecc5bae6ed9743..8cc2ceb396a1ae21d181b18f7f53340745e1a052 100755
--- a/doc/src/fix_nve_asphere_noforce.txt
+++ b/doc/src/fix_nve_asphere_noforce.txt
@@ -43,7 +43,7 @@ commands"_Section_howto.html#howto_15. No parameter of this fix can
be used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
This fix is part of the ASPHERE package. It is only enabled if LAMMPS
was built with that package. See the "Making
diff --git a/doc/src/fix_nve_body.txt b/doc/src/fix_nve_body.txt
index 0f80d3aa7a63fbf1ccd59808dcd6a285f2084bb4..7709805abf8d21fbcae0ea97ae7320ba014e6f1d 100755
--- a/doc/src/fix_nve_body.txt
+++ b/doc/src/fix_nve_body.txt
@@ -41,7 +41,7 @@ commands"_Section_howto.html#howto_15. No parameter of this fix can
be used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
This fix is part of the BODY package. It is only enabled if LAMMPS
was built with that package. See the "Making
diff --git a/doc/src/fix_nve_line.txt b/doc/src/fix_nve_line.txt
index cef1d91ccaf88cfe979b82f58bb44f21a5802c06..ac5206aa5ce4ad1f9047bed437d96318498362d0 100755
--- a/doc/src/fix_nve_line.txt
+++ b/doc/src/fix_nve_line.txt
@@ -41,7 +41,7 @@ commands"_Section_howto.html#howto_15. No parameter of this fix can
be used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
This fix is part of the ASPHERE package. It is only enabled if LAMMPS
was built with that package. See the "Making
diff --git a/doc/src/fix_nve_manifold_rattle.txt b/doc/src/fix_nve_manifold_rattle.txt
index f294615a561c1940627775f6d49cd1b8cbe404ec..89a0266f115e4ec44e8affdf76734a8616166a79 100644
--- a/doc/src/fix_nve_manifold_rattle.txt
+++ b/doc/src/fix_nve_manifold_rattle.txt
@@ -26,7 +26,7 @@ keyword = {every}
[Examples:]
-fix 1 all nve/manifold/rattle 1e-4 10 sphere 5.0
+fix 1 all nve/manifold/rattle 1e-4 10 sphere 5.0
fix step all nve/manifold/rattle 1e-8 100 ellipsoid 2.5 2.5 5.0 every 25 :pre
[Description:]
diff --git a/doc/src/fix_nve_tri.txt b/doc/src/fix_nve_tri.txt
index 47ecc69e9aa2243cfcbab64d61791ef4e93f045f..cee27e2fa43087a2b6847a6f119fcb3792252259 100755
--- a/doc/src/fix_nve_tri.txt
+++ b/doc/src/fix_nve_tri.txt
@@ -41,7 +41,7 @@ commands"_Section_howto.html#howto_15. No parameter of this fix can
be used with the {start/stop} keywords of the "run"_run.html command.
This fix is not invoked during "energy minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
This fix is part of the ASPHERE package. It is only enabled if LAMMPS
was built with that package. See the "Making
diff --git a/doc/src/fix_nvt_asphere.txt b/doc/src/fix_nvt_asphere.txt
index eaf6ef83aa0f92a9fb3dc4d6d8bd37e8378c6d0d..625662772475fb3a2105906e457ae10f190182a6 100755
--- a/doc/src/fix_nvt_asphere.txt
+++ b/doc/src/fix_nvt_asphere.txt
@@ -46,7 +46,7 @@ command. See, for example, discussion of the {temp} and {drag}
keywords.
This fix computes a temperature each timestep. To do this, the fix
-creates its own compute of style "temp/asphere", as if this command
+creates its own compute of style "temp/asphere", as if this command
had been issued:
compute fix-ID_temp group-ID temp/asphere :pre
diff --git a/doc/src/fix_nvt_body.txt b/doc/src/fix_nvt_body.txt
index 39414251776996868d4621586a21786054e260d8..d12903acfdaf8758271ed00a52cef5e7f555954c 100755
--- a/doc/src/fix_nvt_body.txt
+++ b/doc/src/fix_nvt_body.txt
@@ -45,7 +45,7 @@ command. See, for example, discussion of the {temp} and {drag}
keywords.
This fix computes a temperature each timestep. To do this, the fix
-creates its own compute of style "temp/body", as if this command
+creates its own compute of style "temp/body", as if this command
had been issued:
compute fix-ID_temp group-ID temp/body :pre
diff --git a/doc/src/fix_nvt_sllod.txt b/doc/src/fix_nvt_sllod.txt
index 7a5ae027f8078fb0c284ce56982e9d82a99bea40..116e57e53af1fd980febd99b494b9e092918a630 100644
--- a/doc/src/fix_nvt_sllod.txt
+++ b/doc/src/fix_nvt_sllod.txt
@@ -28,7 +28,7 @@ fix 1 all nvt/sllod temp 300.0 300.0 100.0 drag 0.2 :pre
Perform constant NVT integration to update positions and velocities
each timestep for atoms in the group using a Nose/Hoover temperature
thermostat. V is volume; T is temperature. This creates a system
-trajectory consistent with the canonical ensemble.
+trajectory consistent with the canonical ensemble.
This thermostat is used for a simulation box that is changing size
and/or shape, for example in a non-equilibrium MD (NEMD) simulation.
@@ -154,7 +154,7 @@ This fix can ramp its target temperature over multiple runs, using the
This fix is not invoked during "energy minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
This fix works best without Nose-Hoover chain thermostats, i.e. using
tchain = 1. Setting tchain to larger values can result in poor
diff --git a/doc/src/fix_nvt_sllod_eff.txt b/doc/src/fix_nvt_sllod_eff.txt
index c2d397097c4860043a1ed8525fdf353033b249df..2d772ba6be35107b211b58d5fd33e10d5713605d 100644
--- a/doc/src/fix_nvt_sllod_eff.txt
+++ b/doc/src/fix_nvt_sllod_eff.txt
@@ -66,7 +66,7 @@ This fix can ramp its target temperature over multiple runs, using the
This fix is not invoked during "energy minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
This fix is part of the USER-EFF package. It is only enabled if
LAMMPS was built with that package. See the "Making
diff --git a/doc/src/fix_nvt_sphere.txt b/doc/src/fix_nvt_sphere.txt
index d1594354fbdc31dcb8d507b4a2d11cbbee9394a4..60943137de733b2e2c80f2a1456c51e21972d076 100755
--- a/doc/src/fix_nvt_sphere.txt
+++ b/doc/src/fix_nvt_sphere.txt
@@ -46,7 +46,7 @@ command. See, for example, discussion of the {temp} and {drag}
keywords.
This fix computes a temperature each timestep. To do this, the fix
-creates its own compute of style "temp/sphere", as if this command
+creates its own compute of style "temp/sphere", as if this command
had been issued:
compute fix-ID_temp group-ID temp/sphere :pre
diff --git a/doc/src/fix_orient.txt b/doc/src/fix_orient.txt
index 3c698e6508108ae717179a0ebba6a624bb4320fb..8573d99508a3d01715ecb91e21001cd92899ac2a 100644
--- a/doc/src/fix_orient.txt
+++ b/doc/src/fix_orient.txt
@@ -173,7 +173,7 @@ Materials, 5, 124-127 (2006).
Science, 117, 397-405 (2016).
:link(Wicaksono2)
-[(Wicaksono2)] Wicaksono, figshare,
+[(Wicaksono2)] Wicaksono, figshare,
https://dx.doi.org/10.6084/m9.figshare.1488628.v1 (2015).
:line
diff --git a/doc/src/fix_phonon.txt b/doc/src/fix_phonon.txt
index b228a7c85118963b9fd14cc6e97a64dfb6fb7af3..254cf4740806844540ac3b5a4e9dff123356b7c6 100644
--- a/doc/src/fix_phonon.txt
+++ b/doc/src/fix_phonon.txt
@@ -143,7 +143,7 @@ corresponding reciprocal lattice.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
-files"_restart.html.
+files"_restart.html.
The "fix_modify"_fix_modify.html {temp} option is supported by this
fix. You can use it to change the temperature compute from thermo_temp
diff --git a/doc/src/fix_pimd.txt b/doc/src/fix_pimd.txt
index c9e882bcb8983fa61449cb71685821c61c503f3f..38022e4c7dd3d6d2e2bb1b0a56177fae2918604c 100644
--- a/doc/src/fix_pimd.txt
+++ b/doc/src/fix_pimd.txt
@@ -95,7 +95,7 @@ modes are thermostatted, not the centroid degrees of freedom.
The keyword {fmass} sets a further scaling factor for the fictitious
masses of beads, which can be used for the Partial Adiabatic CMD
"(Hone)"_#Hone, or to be set as P, which results in the fictitious
-masses to be equal to the real particle masses.
+masses to be equal to the real particle masses.
The keyword {sp} is a scaling factor on Planck's constant, which can
be useful for debugging or other purposes. The default value of 1.0
@@ -138,7 +138,7 @@ read_restart system_$\{ibead\}.restart2 :pre
This fix is part of the USER-MISC package. It is only enabled if
LAMMPS was built with that package. See the "Making
-LAMMPS"_Section_start.html#start_3 section for more info.
+LAMMPS"_Section_start.html#start_3 section for more info.
A PIMD simulation can be initialized with a single data file read via
the "read_data"_read_data.html command. However, this means all
@@ -157,23 +157,23 @@ and nhc = 2.
:line
-:link(Feynman)
+:link(Feynman)
[(Feynman)] R. Feynman and A. Hibbs, Chapter 7, Quantum Mechanics and
Path Integrals, McGraw-Hill, New York (1965).
-:link(pimd-Tuckerman)
+:link(pimd-Tuckerman)
[(Tuckerman)] M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (1993).
-:link(Cao1)
+:link(Cao1)
[(Cao1)] J. Cao and B. Berne, J Chem Phys, 99, 2902 (1993).
-:link(Cao2)
+:link(Cao2)
[(Cao2)] J. Cao and G. Voth, J Chem Phys, 100, 5093 (1994).
-:link(Hone)
+:link(Hone)
[(Hone)] T. Hone, P. Rossky, G. Voth, J Chem Phys, 124,
154103 (2006).
-:link(Calhoun)
+:link(Calhoun)
[(Calhoun)] A. Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262,
415 (1996).
diff --git a/doc/src/fix_pour.txt b/doc/src/fix_pour.txt
index 6d5ed3ac0602fedb2ae546009d83116f5274db35..90ed84a8bfd265761bfb8e5e1faff26305798595 100644
--- a/doc/src/fix_pour.txt
+++ b/doc/src/fix_pour.txt
@@ -63,7 +63,7 @@ keyword = {region} or {diam} or {vol} or {rate} or {dens} or {vel} or {mol} or {
[Examples:]
fix 3 all pour 1000 2 29494 region myblock
-fix 2 all pour 10000 1 19985583 region disk vol 0.33 100 rate 1.0 diam range 0.9 1.1
+fix 2 all pour 10000 1 19985583 region disk vol 0.33 100 rate 1.0 diam range 0.9 1.1
fix 2 all pour 10000 1 19985583 region disk diam poly 2 0.7 0.4 1.5 0.6
fix ins all pour 500 1 4767548 vol 0.8 10 region slab mol object rigid myRigid :pre
diff --git a/doc/src/fix_qbmsst.txt b/doc/src/fix_qbmsst.txt
index da18130c23621a925682848925e716d41adc12c8..7979a8faee8b4cb7e5e85e16e5971560bec55862 100644
--- a/doc/src/fix_qbmsst.txt
+++ b/doc/src/fix_qbmsst.txt
@@ -10,7 +10,7 @@ fix qbmsst command :h3
[Syntax:]
-fix ID group-ID qbmsst dir shockvel keyword value ... :pre
+fix ID group-ID qbmsst dir shockvel keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
qbmsst = style name of this fix :l
@@ -155,8 +155,8 @@ vector contains five values in this order:
\[{dhugoniot}, {drayleigh}, {lagrangian_speed}, {lagrangian_position},
{quantum_temperature}\]
-{dhugoniot} is the departure from the Hugoniot (temperature units).
-{drayleigh} is the departure from the Rayleigh line (pressure units).
+{dhugoniot} is the departure from the Hugoniot (temperature units).
+{drayleigh} is the departure from the Rayleigh line (pressure units).
{lagrangian_speed} is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).
{lagrangian_position} is the computational cell position in the reference frame moving at the shock speed. This is the distance of the computational cell behind the shock front.
{quantum_temperature} is the temperature of the quantum thermal bath <i>T</i><sup>qm</sup>. :ol
@@ -167,7 +167,7 @@ headers, the following LAMMPS commands are suggested. Here the
the thermo keyword {etotal} to print the quantity <i>etot</i>. See
also the "thermo_style"_thermo_style.html command.
-fix fix_id all msst z
+fix fix_id all msst z
fix_modify fix_id energy yes
variable dhug equal f_fix_id\[1\]
variable dray equal f_fix_id\[2\]
diff --git a/doc/src/fix_qeq.txt b/doc/src/fix_qeq.txt
index daa22f33125c56650e2d81e8940547e662e0fb64..e9769ed33bec87c0c21f873d10c85b20fb3b0082 100644
--- a/doc/src/fix_qeq.txt
+++ b/doc/src/fix_qeq.txt
@@ -26,7 +26,7 @@ qfile = a filename with QEq parameters :l
zero or more keyword/value pairs may be appended :l
keyword = {alpha} or {qdamp} or {qstep} :l
- {alpha} value = Slater type orbital exponent (qeq/slater only)
+ {alpha} value = Slater type orbital exponent (qeq/slater only)
{qdamp} value = damping factor for damped dynamics charge solver (qeq/dynamic and qeq/fire only)
{qstep} value = time step size for damped dynamics charge solver (qeq/dynamic and qeq/fire only) :pre
@@ -37,7 +37,7 @@ keyword = {alpha} or {qdamp} or {qstep} :l
fix 1 all qeq/point 1 10 1.0e-6 200 param.qeq1
fix 1 qeq qeq/shielded 1 8 1.0e-6 100 param.qeq2
fix 1 all qeq/slater 5 10 1.0e-6 100 params alpha 0.2
-fix 1 qeq qeq/dynamic 1 12 1.0e-3 100 my_qeq
+fix 1 qeq qeq/dynamic 1 12 1.0e-3 100 my_qeq
fix 1 all qeq/fire 1 10 1.0e-3 100 my_qeq qdamp 0.2 qstep 0.1 :pre
[Description:]
@@ -52,7 +52,7 @@ These fixes can be used with any "pair style"_pair_style.html in
LAMMPS, so long as per-atom charges are defined. The most typical
use-case is in conjunction with a "pair style"_pair_style.html that
performs charge equilibration periodically (e.g. every timestep), such
-as the ReaxFF or Streitz-Mintmire potential.
+as the ReaxFF or Streitz-Mintmire potential.
But these fixes can also be used with
potentials that normally assume per-atom charges are fixed, e.g. a
"Buckingham"_pair_buck.html or "LJ/Coulombic"_pair_lj.html potential.
@@ -82,7 +82,7 @@ The QEq method minimizes the electrostatic energy of the system (or
equalizes the derivative of energy with respect to charge of all the
atoms) by adjusting the partial charge on individual atoms based on
interactions with their neighbors within {cutoff}. It reqires a few
-parameters, in {metal} units, for each atom type which provided in a
+parameters, in {metal} units, for each atom type which provided in a
file specified by {qfile}. The file has the following format
1 chi eta gamma zeta qcore
@@ -129,7 +129,7 @@ product of two Slater 1{s} orbitals. The expression for the Slater
"Streitz-Mintmire"_#Streitz paper. Only the {chi}, {eta}, {zeta}, and
{qcore} parameters from the {qfile} file are used. This style solves
partial charges on atoms via the matrix inversion method. A tolerance
-of 1.0e-6 is usually a good number. Keyword {alpha} can be used to
+of 1.0e-6 is usually a good number. Keyword {alpha} can be used to
change the Slater type orbital exponent.
The {qeq/dynamic} style describes partial charges on atoms as point
@@ -141,20 +141,20 @@ particles is too weak. A tolerance of 1.0e-3 is usually a good
number. Keyword {qdamp} can be used to change the damping factor, while
keyword {qstep} can be used to change the time step size.
-The "{qeq/fire}"_#Shan style describes the same charge model and charge
-solver as the {qeq/dynamic} style, but employs a FIRE minimization
+The "{qeq/fire}"_#Shan style describes the same charge model and charge
+solver as the {qeq/dynamic} style, but employs a FIRE minimization
algorithm to solve for equilibrium charges.
Keyword {qdamp} can be used to change the damping factor, while
keyword {qstep} can be used to change the time step size.
Note that {qeq/point}, {qeq/shielded}, and {qeq/slater} describe
different charge models, whereas the matrix inversion method and the
-extended Lagrangian method ({qeq/dynamic} and {qeq/fire}) are
+extended Lagrangian method ({qeq/dynamic} and {qeq/fire}) are
different solvers.
Note that {qeq/point}, {qeq/dynamic} and {qeq/fire} styles all describe
charges as point charges that interact through 1/r relationship, but
-solve partial charges on atoms using different solvers. These three
+solve partial charges on atoms using different solvers. These three
styles should yield comparable results if
the QEq parameters and {Nevery}, {cutoff}, and {tolerance} are the
same. Style {qeq/point} is typically faster, {qeq/dynamic} scales
@@ -206,11 +206,11 @@ Chemistry, 95, 3358-3363 (1991).
101, 16141 (1994).
:link(Streitz)
-[(Streitz-Mintmire)] F. H. Streitz, J. W. Mintmire, Physical Review B, 50,
+[(Streitz-Mintmire)] F. H. Streitz, J. W. Mintmire, Physical Review B, 50,
16, 11996 (1994)
:link(vanDuin)
-[(ReaxFF)] A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard III, J
+[(ReaxFF)] A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard III, J
Physical Chemistry, 105, 9396-9049 (2001)
:link(Shan)
diff --git a/doc/src/fix_qeq_comb.txt b/doc/src/fix_qeq_comb.txt
index 05a7e2c5add5613d87cda5526ab96dddbf2b5cf8..58a541cc9dd6d27a147272bad47c55cf4abb6f22 100644
--- a/doc/src/fix_qeq_comb.txt
+++ b/doc/src/fix_qeq_comb.txt
@@ -98,11 +98,11 @@ gradient of the charge on each atom. The per-atom values be accessed
on any timestep.
No parameter of this fix can be used with the {start/stop} keywords of
-the "run"_run.html command.
+the "run"_run.html command.
This fix can be invoked during "energy minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
This fix command currently only supports "pair style {comb}"_pair_comb.html.
diff --git a/doc/src/fix_qeq_reax.txt b/doc/src/fix_qeq_reax.txt
index e1ed02767619a3dda4effd86ddfff8845b4e4f41..d0266480a8fe6ea270d5228df863d477b2de47fc 100644
--- a/doc/src/fix_qeq_reax.txt
+++ b/doc/src/fix_qeq_reax.txt
@@ -14,7 +14,7 @@ fix qeq/reax/kk command :h3
fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params :pre
ID, group-ID are documented in "fix"_fix.html command
-qeq/reax = style name of this fix command
+qeq/reax = style name of this fix command
Nevery = perform QEq every this many steps
cutlo,cuthi = lo and hi cutoff for Taper radius
tolerance = precision to which charges will be equilibrated
@@ -57,7 +57,7 @@ potential in eV, and {gamma} denotes the valence orbital
exponent. Note that these 3 quantities are also in the ReaxFF
potential file, except that eta is defined here as twice the eta value
in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
-of this fix are hard-coded to be A, eV, and electronic charge.
+of this fix are hard-coded to be A, eV, and electronic charge.
[Restart, fix_modify, output, run start/stop, minimize info:]
@@ -102,7 +102,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
This fix does not correctly handle interactions
involving multiple periodic images of the same atom. Hence, it should not
-be used for periodic cell dimensions less than 10 angstroms.
+be used for periodic cell dimensions less than 10 angstroms.
[Related commands:]
diff --git a/doc/src/fix_qmmm.txt b/doc/src/fix_qmmm.txt
index 8af94ccedd73ba2be39eab6da1dd79f25cefab3b..1b4a850a42f7740ba4649d0a5cd8e494537987b3 100644
--- a/doc/src/fix_qmmm.txt
+++ b/doc/src/fix_qmmm.txt
@@ -17,7 +17,7 @@ qmmm = style name of this fix command :ul
[Examples:]
-fix 1 qmol qmmm
+fix 1 qmol qmmm
[Description:]
diff --git a/doc/src/fix_qtb.txt b/doc/src/fix_qtb.txt
index 10b12173a9a8fe591e506cb8778287dc38f649ee..07a6af39ba2f81db6ed16cce0eb93d39ac98b65b 100644
--- a/doc/src/fix_qtb.txt
+++ b/doc/src/fix_qtb.txt
@@ -10,7 +10,7 @@ fix qtb command :h3
[Syntax:]
-fix ID group-ID qtb keyword value ... :pre
+fix ID group-ID qtb keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
qtb = style name of this fix :l
@@ -19,7 +19,7 @@ keyword = {temp} or {damp} or {seed} or {f_max} or {N_f} :l
{temp} value = target quantum temperature (temperature units)
{damp} value = damping parameter (time units) inverse of friction <i>&gamma</i>;
{seed} value = random number seed (positive integer)
- {f_max} value = upper cutoff frequency of the vibration spectrum (1/time units)
+ {f_max} value = upper cutoff frequency of the vibration spectrum (1/time units)
{N_f} value = number of frequency bins (positive integer) :pre
:ule
@@ -68,13 +68,13 @@ with the same natural frequency:
ℏω[</i>exp(<i>ℏω/k</i><sub>B</sub><i>T</i>)<i>-1</i>]<i><sup>-1</sup></i>
</font></center>
-To efficiently generate the random forces, we employ the method
-of "(Barrat)"_#Barrat, that circumvents the need to generate all
-random forces for all times before the simulation. The memory
-requirement of this approach is less demanding and independent
-of the simulation duration. Since the total random force <i>R</i><sub>tot</sub>
-does not necessarily vanish for a finite number of atoms,
-<i>R<sub>i</sub></i> is replaced by <i>R<sub>i</sub></i> - <i>R</i><sub>tot</sub>/<i>N</i><sub>tot</sub>
+To efficiently generate the random forces, we employ the method
+of "(Barrat)"_#Barrat, that circumvents the need to generate all
+random forces for all times before the simulation. The memory
+requirement of this approach is less demanding and independent
+of the simulation duration. Since the total random force <i>R</i><sub>tot</sub>
+does not necessarily vanish for a finite number of atoms,
+<i>R<sub>i</sub></i> is replaced by <i>R<sub>i</sub></i> - <i>R</i><sub>tot</sub>/<i>N</i><sub>tot</sub>
to avoid collective motion of the system.
The {temp} parameter sets the target quantum temperature. LAMMPS will
@@ -148,7 +148,7 @@ is not saved in restart files, this means you cannot do "exact"
restarts with this fix. However, in a statistical sense, a restarted
simulation should produce similar behaviors of the system.
-This fix is not invoked during "energy minimization"_minimize.html.
+This fix is not invoked during "energy minimization"_minimize.html.
:line
diff --git a/doc/src/fix_reaxc_species.txt b/doc/src/fix_reaxc_species.txt
index 0291cbf985c85cf0d6668b491c8b9f927048b442..630c802a830232c9b87f1d7a331e92f3a8f86e2c 100644
--- a/doc/src/fix_reaxc_species.txt
+++ b/doc/src/fix_reaxc_species.txt
@@ -25,7 +25,7 @@ keyword = {cutoff} or {element} or {position} :l
{cutoff} value = I J Cutoff
I, J = atom types
Cutoff = Bond-order cutoff value for this pair of atom types
- {element} value = Element1, Element2, ...
+ {element} value = Element1, Element2, ...
{position} value = posfreq filepos
posfreq = write position files every this many timestep
filepos = name of position output file :pre
@@ -94,8 +94,8 @@ on timesteps that are a multiple of {Nfreq}. The average is over
simulation every {Nevery} timesteps. {Nfreq} must be a multiple of
{Nevery} and {Nevery} must be non-zero even if {Nrepeat} is 1.
Also, the timesteps
-contributing to the average bond-order cannot overlap,
-i.e. Nrepeat*Nevery can not exceed Nfreq.
+contributing to the average bond-order cannot overlap,
+i.e. Nrepeat*Nevery can not exceed Nfreq.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then bond-order
values on timesteps 90,92,94,96,98,100 will be used to compute the
@@ -107,7 +107,7 @@ average bond-order for the species analysis output on timestep 100.
No information about this fix is written to "binary restart
files"_restart.html. None of the "fix_modify"_fix_modify.html options
-are relevant to this fix.
+are relevant to this fix.
This fix computes both a global vector of length 2 and a per-atom
vector, either of which can be accessed by various "output
@@ -131,15 +131,15 @@ minimization"_minimize.html.
[Restrictions:]
-The fix species currently only works with
+The fix species currently only works with
"pair_style reax/c"_pair_reax_c.html and it requires that the "pair_style
reax/c"_pair_reax_c.html be invoked. This fix is part of the
USER-REAXC package. It is only enabled if LAMMPS was built with that
package. See the "Making LAMMPS"_Section_start.html#start_3 section
for more info.
-It should be possible to extend it to other reactive pair_styles (such as
-"rebo"_pair_airebo.html, "airebo"_pair_airebo.html,
+It should be possible to extend it to other reactive pair_styles (such as
+"rebo"_pair_airebo.html, "airebo"_pair_airebo.html,
"comb"_pair_comb.html, and "bop"_pair_bop.html), but this has not yet been done.
[Related commands:]
@@ -147,8 +147,8 @@ It should be possible to extend it to other reactive pair_styles (such as
"pair_style reax/c"_pair_reax_c.html, "fix
reax/bonds"_fix_reax_bonds.html
-[Default:]
+[Default:]
The default values for bond-order cutoffs are 0.3 for all I-J pairs. The
-default element symbols are C, H, O, N. Position files are not written
+default element symbols are C, H, O, N. Position files are not written
by default.
diff --git a/doc/src/fix_rigid.txt b/doc/src/fix_rigid.txt
index 4548c3817bcc10939c810fb940608bd601cb8976..685e2694d3a2283d6b550d5ec644e484e5072c45 100644
--- a/doc/src/fix_rigid.txt
+++ b/doc/src/fix_rigid.txt
@@ -61,7 +61,7 @@ keyword = {langevin} or {temp} or {iso} or {aniso} or {x} or {y} or {z} or {coup
M = which rigid body from 1-Nbody (see asterisk form below)
xflag,yflag,zflag = off/on if component of center-of-mass torque is active
{infile} filename
- filename = file with per-body values of mass, center-of-mass, moments of inertia
+ filename = file with per-body values of mass, center-of-mass, moments of inertia
{mol} value = template-ID
template-ID = ID of molecule template specified in a separate "molecule"_molecule.html command :pre
:ule
@@ -74,7 +74,7 @@ fix 1 clump rigid single force 1 off off on langevin 1.0 1.0 1.0 428984
fix 1 polychains rigid/nvt molecule temp 1.0 1.0 5.0
fix 1 polychains rigid molecule force 1*5 off off off force 6*10 off off on
fix 1 polychains rigid/small molecule langevin 1.0 1.0 1.0 428984
-fix 2 fluid rigid group 3 clump1 clump2 clump3 torque * off off off
+fix 2 fluid rigid group 3 clump1 clump2 clump3 torque * off off off
fix 1 rods rigid/npt molecule temp 300.0 300.0 100.0 iso 0.5 0.5 10.0
fix 1 particles rigid/npt molecule temp 1.0 1.0 5.0 x 0.5 0.5 1.0 z 0.5 0.5 1.0 couple xz
fix 1 water rigid/nph molecule iso 0.5 0.5 1.0
@@ -105,11 +105,11 @@ the constituent atoms as point masses.
These fixes also update the positions and velocities of the atoms in
each rigid body via time integration, in the NVE, NVT, NPT, or NPH
-ensemble, as described below.
+ensemble, as described below.
There are two main variants of this fix, fix rigid and fix
rigid/small. The NVE/NVT/NPT/NHT versions belong to one of the two
-variants, as their style names indicate.
+variants, as their style names indicate.
NOTE: Not all of the {bodystyle} options and keyword/value options are
available for both the {rigid} and {rigid/small} variants. See
@@ -449,7 +449,7 @@ oscillations in temperature that can occur in a simulation. As a rule
of thumb, increasing the chain length should lead to smaller
oscillations. The keyword {pchain} specifies the number of
thermostats in the chain thermostatting the barostat degrees of
-freedom.
+freedom.
NOTE: There are alternate ways to thermostat a system of rigid bodies.
You can use "fix langevin"_fix_langevin.html to treat the individual
@@ -793,7 +793,7 @@ torque. Also Tchain = Pchain = 10, Titer = 1, Torder = 3.
Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117.
:link(Miller)
-[(Miller)] Miller, Eleftheriou, Pattnaik, Ndirango, and Newns,
+[(Miller)] Miller, Eleftheriou, Pattnaik, Ndirango, and Newns,
J Chem Phys, 116, 8649 (2002).
:link(Zhang)
diff --git a/doc/src/fix_rx.txt b/doc/src/fix_rx.txt
index e32fbc608b6fe55fca55db2768747765aa0d6104..bc185f76864e1a621a16edd6640d6de886fa15d3 100644
--- a/doc/src/fix_rx.txt
+++ b/doc/src/fix_rx.txt
@@ -14,7 +14,7 @@ fix ID group-ID rx file localTemp matrix solver minSteps ... :pre
ID, group-ID are documented in "fix"_fix.html command
rx = style name of this fix command
-file = filename containing the reaction kinetic equations and Arrhenius parameters
+file = filename containing the reaction kinetic equations and Arrhenius parameters
localTemp = {none,lucy} = no local temperature averaging or local temperature defined through Lucy weighting function
matrix = {sparse, dense} format for the stoichiometric matrix
solver = {lammps_rk4,rkf45} = rk4 is an explicit 4th order Runge-Kutta method; rkf45 is an adaptive 4th-order Runge-Kutta-Fehlberg method
@@ -26,18 +26,18 @@ diag = Diagnostics frequency for the rkf45 solver (optional, rkf45 only) :ul
[Examples:]
-fix 1 all rx kinetics.rx none dense lammps_rk4
+fix 1 all rx kinetics.rx none dense lammps_rk4
fix 1 all rx kinetics.rx none sparse lammps_rk4 1
-fix 1 all rx kinetics.rx lucy sparse lammps_rk4 10
+fix 1 all rx kinetics.rx lucy sparse lammps_rk4 10
fix 1 all rx kinetics.rx none dense rkf45 1 100 1e-6 1e-8
fix 1 all rx kinetics.rx none dense rkf45 1 100 1e-6 1e-8 -1 :pre
[Description:]
Fix {rx} solves the reaction kinetic ODEs for a given reaction set that is
-defined within the file associated with this command.
+defined within the file associated with this command.
-For a general reaction such that
+For a general reaction such that
:c,image(Eqs/fix_rx_reaction.jpg)
@@ -54,18 +54,18 @@ constructed based on the {n} reaction rate equations.
The ODE systems are solved over the full DPD timestep {dt} using either a 4th
order Runge-Kutta {rk4} method with a fixed step-size {h}, specified
-by the {lammps_rk4} keyword, or a 4th order Runge-Kutta-Fehlberg (rkf45) method
+by the {lammps_rk4} keyword, or a 4th order Runge-Kutta-Fehlberg (rkf45) method
with an adaptive step-size for {h}. The number of ODE steps per DPD timestep
for the rk4 method is optionally specified immediately after the rk4
keyword. The ODE step-size is set as {dt/num_steps}. Smaller
step-sizes tend to yield more accurate results but there is not
control on the error. For error control, use the rkf45 ODE solver.
-The rkf45 method adjusts the step-size so that the local truncation error is held
-within the specified absolute and relative tolerances. The initial step-size {h0}
+The rkf45 method adjusts the step-size so that the local truncation error is held
+within the specified absolute and relative tolerances. The initial step-size {h0}
can be specified by the user or estimated internally. It is recommeded that the user
-specify {h0} since this will generally reduced the number of ODE integration steps
-required. {h0} is defined as {dt / min_steps} if min_steps >= 1. If min_steps == 0,
+specify {h0} since this will generally reduced the number of ODE integration steps
+required. {h0} is defined as {dt / min_steps} if min_steps >= 1. If min_steps == 0,
{h0} is estimated such that an explicit Euler method would likely produce
an acceptable solution. This is generally overly conservative for the 4th-order
method and users are advised to specify {h0} as some fraction of the DPD timestep.
@@ -75,29 +75,29 @@ but no more than max_steps will be taken. If max_steps is reached, an error warn
is printed and the simulation is stopped.
After each ODE step, the solution error {e} is tested and weighted using the absTol
-and relTol values. The error vector is weighted as {e} / (relTol * | {u} | + absTol)
-where {u} is the solution vector. If the norm of the error is <= 1, the solution is
+and relTol values. The error vector is weighted as {e} / (relTol * | {u} | + absTol)
+where {u} is the solution vector. If the norm of the error is <= 1, the solution is
accepted, {h} is increased by a proportional amount, and the next ODE step is begun.
Otherwise, {h} is shrunk and the ODE step is repeated.
-Run-time diagnostics are available for the rkf45 ODE solver. The frequency
-(in time-steps) that diagnostics are reported is controlled by the last (optional)
-12th argument. A negative frequency means that diagnostics are reported once at the
-end of each run. A positive value N means that the diagnostics are reported once
+Run-time diagnostics are available for the rkf45 ODE solver. The frequency
+(in time-steps) that diagnostics are reported is controlled by the last (optional)
+12th argument. A negative frequency means that diagnostics are reported once at the
+end of each run. A positive value N means that the diagnostics are reported once
per N time-steps.
-The diagnostics report the average # of integrator steps and RHS function evaluations
-and run-time per ODE as well as the the average/RMS/min/max per process. If the
-reporting frequency is 1, the RMS/min/max per ODE are also reported. The per ODE
-statistics can be used to adjust the tolerance and min/max step parameters. The
-statistics per MPI process can be useful to examine any load imbalance caused by the
-adaptive ODE solver. (Some DPD particles can take longer to solve than others. This
+The diagnostics report the average # of integrator steps and RHS function evaluations
+and run-time per ODE as well as the the average/RMS/min/max per process. If the
+reporting frequency is 1, the RMS/min/max per ODE are also reported. The per ODE
+statistics can be used to adjust the tolerance and min/max step parameters. The
+statistics per MPI process can be useful to examine any load imbalance caused by the
+adaptive ODE solver. (Some DPD particles can take longer to solve than others. This
can lead to an imbalance across the MPI processes.)
:line
-The filename specifies a file that contains the entire set of reaction
-kinetic equations and corresponding Arrhenius parameters. The format of
+The filename specifies a file that contains the entire set of reaction
+kinetic equations and corresponding Arrhenius parameters. The format of
this file is described below.
There is no restriction on the total number or reaction equations that
@@ -150,13 +150,13 @@ parenthesized comments):
# Rxn equations and parameters (one or more comment or blank lines) :pre
1.0 hcn + 1.0 no2 = 1.0 no + 0.5 n2 + 0.5 h2 + 1.0 co 2.49E+01 0.0 1.34 (rxn equation, A, n, Ea)
-1.0 hcn + 1.0 no = 1.0 co + 1.0 n2 + 0.5 h2 2.16E+00 0.0 1.52
+1.0 hcn + 1.0 no = 1.0 co + 1.0 n2 + 0.5 h2 2.16E+00 0.0 1.52
...
1.0 no + 1.0 co = 0.5 n2 + 1.0 co2 1.66E+06 0.0 0.69 :pre
A section begins with a non-blank line whose 1st character is not a
"#"; blank lines or lines starting with "#" can be used as comments
-between sections.
+between sections.
Following a blank line, the next N lines list the N reaction
equations. Each species within the reaction equation is specified
@@ -182,7 +182,7 @@ read_data data.dpd fix foo_SPECIES NULL Species
:line
-[Restrictions:]
+[Restrictions:]
This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the "Making
diff --git a/doc/src/fix_saed_vtk.txt b/doc/src/fix_saed_vtk.txt
index 246c8f6a7904067d690df79fd445b5b70f426522..e21736b3656750968a3e2f1849e5743907b1a1ad 100644
--- a/doc/src/fix_saed_vtk.txt
+++ b/doc/src/fix_saed_vtk.txt
@@ -27,7 +27,7 @@ keyword = {file} or {ave} or {start} or {file} or {overwrite}:l
{start} args = Nstart
Nstart = start averaging on this timestep
{file} arg = filename
- filename = name of file to output time averages to
+ filename = name of file to output time averages to
{overwrite} arg = none = overwrite output file with only latest output :pre
:ule
@@ -42,28 +42,28 @@ fix saed/vtk 1 1 1 c_2 file Ni_000.saed :pre
[Description:]
-Time average computed intensities from "compute saed"_compute_saed.html and
-write output to a file in the 3rd generation vtk image data format for
-visualization directly in parallelized visualization software packages
-like ParaView and VisIt. Note that if no time averaging is done, this
-command can be used as a convenient way to simply output diffraction
+Time average computed intensities from "compute saed"_compute_saed.html and
+write output to a file in the 3rd generation vtk image data format for
+visualization directly in parallelized visualization software packages
+like ParaView and VisIt. Note that if no time averaging is done, this
+command can be used as a convenient way to simply output diffraction
intensities at a single snapshot.
To produce output in the image data vtk format ghost data is added
-outside the {Kmax} range assigned in the compute saed. The ghost data is
-assigned a value of -1 and can be removed setting a minimum isovolume
-of 0 within the vizualiziton software. SAED images can be created by
-visualizing a spherical slice of the data that is centered at
+outside the {Kmax} range assigned in the compute saed. The ghost data is
+assigned a value of -1 and can be removed setting a minimum isovolume
+of 0 within the vizualiziton software. SAED images can be created by
+visualizing a spherical slice of the data that is centered at
R_Ewald*\[h k l\]/norm(\[h k l\]), where R_Ewald=1/lambda.
-The group specified within this command is ignored. However, note that
+The group specified within this command is ignored. However, note that
specified values may represent calculations performed by saed computes
which store their own "group" definitions.
Fix saed/vtk is designed to work only with "compute saed"_compute_saed.html
values, e.g.
-compute 3 top saed 0.0251 Al O
+compute 3 top saed 0.0251 Al O
fix saed/vtk 1 1 1 c_3 file Al2O3_001.saed :pre
:line
@@ -76,8 +76,8 @@ quantities, computed in the preceding portion of the simulation every
{Nevery} timesteps. {Nfreq} must be a multiple of {Nevery} and
{Nevery} must be non-zero even if {Nrepeat} is 1.
Also, the timesteps
-contributing to the average value cannot overlap,
-i.e. Nrepeat*Nevery can not exceed Nfreq.
+contributing to the average value cannot overlap,
+i.e. Nrepeat*Nevery can not exceed Nfreq.
For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
timesteps 90,92,94,96,98,100 will be used to compute the final average
@@ -89,8 +89,8 @@ averaging is done; values are simply generated on timesteps
:line
The output for fix ave/time/saed is a file writen with the 3rd generation
-vtk image data formatting. The filename assigned by the {file} keyword is
-appended with _N.vtk where N is an index (0,1,2...) to account for multiple
+vtk image data formatting. The filename assigned by the {file} keyword is
+appended with _N.vtk where N is an index (0,1,2...) to account for multiple
diffraction intensity outputs.
By default the header contains the following information (with example data):
@@ -101,15 +101,15 @@ ASCII
DATASET STRUCTURED_POINTS
DIMENSIONS 337 219 209
ASPECT_RATIO 0.00507953 0.00785161 0.00821458
-ORIGIN -0.853361 -0.855826 -0.854316
+ORIGIN -0.853361 -0.855826 -0.854316
POINT_DATA 15424827
SCALARS intensity float
LOOKUP_TABLE default
...data :pre
In this example, kspace is sampled across a 337 x 219 x 209 point mesh
-where the mesh spacing is approximately 0.005, 0.007, and 0.008
-inv(length) units in the k1, k2, and k3 directions, respectively.
+where the mesh spacing is approximately 0.005, 0.007, and 0.008
+inv(length) units in the k1, k2, and k3 directions, respectively.
The data is shifted by -0.85, -0.85, -0.85 inv(length) units so that
the origin will lie at 0, 0, 0. Here, 15,424,827 kspace points are
sampled in total.
@@ -149,9 +149,9 @@ setting {start} to a larger value can avoid including a 0.0 in a
running or windowed average.
The {file} keyword allows a filename to be specified. Every {Nfreq}
-steps, the vector of saed intensity data is written to a new file using
-the 3rd generation vtk format. The base of each file is assigned by
-the {file} keyword and this string is appended with _N.vtk where N is
+steps, the vector of saed intensity data is written to a new file using
+the 3rd generation vtk format. The base of each file is assigned by
+the {file} keyword and this string is appended with _N.vtk where N is
an index (0,1,2...) to account for situations with multiple diffraction
intensity outputs.
@@ -169,16 +169,16 @@ No parameter of this fix can be used with the {start/stop} keywords of
the "run"_run.html command. This fix is not invoked during "energy
minimization"_minimize.html.
-[Restrictions:]
+[Restrictions:]
The attributes for fix_saed_vtk must match the values assigned in the
associated "compute_saed"_compute_saed.html command.
-[Related commands:]
+[Related commands:]
"compute_saed"_compute_saed.html
-[Default:]
+[Default:]
The option defaults are ave = one, start = 0, no file output.
diff --git a/doc/src/fix_shake.txt b/doc/src/fix_shake.txt
index b084eff8398ff39ec2fcae52f4a708d61d66eaa8..349b3a33db02d07c3c764617b6e83537cd9d13e0 100644
--- a/doc/src/fix_shake.txt
+++ b/doc/src/fix_shake.txt
@@ -217,11 +217,11 @@ SHAKE or RATTLE should not be used to contrain an angle at 180 degrees
[Default:] none
-:line
-
+:line
+
:link(Ryckaert)
-[(Ryckaert)] J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen,
+[(Ryckaert)] J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen,
J of Comp Phys, 23, 327-341 (1977).
-
+
:link(Andersen)
[(Andersen)] H. Andersen, J of Comp Phys, 52, 24-34 (1983).
diff --git a/doc/src/fix_shardlow.txt b/doc/src/fix_shardlow.txt
index 4952127f8670a7ada7e116e8510e7d59fd1b6cba..53bde746a0d590a249dc26fea1218e0d99e9d1d0 100644
--- a/doc/src/fix_shardlow.txt
+++ b/doc/src/fix_shardlow.txt
@@ -52,7 +52,7 @@ examples/USER/dpd directory.
:line
-[Restrictions:]
+[Restrictions:]
This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the "Making
diff --git a/doc/src/fix_smd.txt b/doc/src/fix_smd.txt
index aa23cc3fc3acf5f8205222c0f161cb3ce91faf58..dca45f454838f701b1891d56bc6cdf332c0f3567 100644
--- a/doc/src/fix_smd.txt
+++ b/doc/src/fix_smd.txt
@@ -17,7 +17,7 @@ smd = style name of this fix command :l
mode = {cvel} or {cfor} to select constant velocity or constant force SMD :l
{cvel} values = K vel
K = spring constant (force/distance units)
- vel = velocity of pulling (distance/time units)
+ vel = velocity of pulling (distance/time units)
{cfor} values = force
force = pulling force (force units) :pre
keyword = {tether} or {couple} :l
@@ -87,9 +87,9 @@ For both the {tether} and {couple} styles, any of the x,y,z values can
be specified as NULL which means do not include that dimension in the
distance calculation or force application.
-For constant velocity pulling ({cvel} mode), the running integral
+For constant velocity pulling ({cvel} mode), the running integral
over the pulling force in direction of the spring is recorded and
-can then later be used to compute the potential of mean force (PMF)
+can then later be used to compute the potential of mean force (PMF)
by averaging over multiple independent trajectories along the same
pulling path.
@@ -130,8 +130,8 @@ LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:]
-"fix drag"_fix_drag.html, "fix spring"_fix_spring.html,
-"fix spring/self"_fix_spring_self.html,
+"fix drag"_fix_drag.html, "fix spring"_fix_spring.html,
+"fix spring/self"_fix_spring_self.html,
"fix spring/rg"_fix_spring_rg.html
[Default:] none
diff --git a/doc/src/fix_smd_adjust_dt.txt b/doc/src/fix_smd_adjust_dt.txt
index 1d967e6147b83ff506cbe007b86d5da1f793c405..6567c2c151c92c173d2a7987d3aff1eab1b10987 100644
--- a/doc/src/fix_smd_adjust_dt.txt
+++ b/doc/src/fix_smd_adjust_dt.txt
@@ -16,7 +16,7 @@ ID, group-ID are documented in "fix"_fix.html command :ulb,l
smd/adjust_dt = style name of this fix command :l
arg = {s_fact} :l
{s_fact} = safety factor :pre
-
+
:ule
[Examples:]
@@ -27,14 +27,14 @@ fix 1 all smd/adjust_dt 0.1 :pre
The fix calculates a new stable time increment for use with the SMD time integrators.
-The stable time increment is based on multiple conditions. For the SPH pair styles, a
+The stable time increment is based on multiple conditions. For the SPH pair styles, a
CFL criterion (Courant, Friedrichs & Lewy, 1928) is evaluated, which determines the the speed of
sound cannot propagate further than a typical spacing between particles within a single time step to ensure
no information is lost. For the contact pair styles, a linear analysis of the pair potential determines a
stable maximum time step.
This fix inquires the minimum stable time increment across all particles contained in the group for which this
-fix is defined. An additional safety factor {s_fact} is applied to the time increment.
+fix is defined. An additional safety factor {s_fact} is applied to the time increment.
See "this PDF guide"_USER/smd/SMD_LAMMPS_userguide.pdf to use Smooth Mach Dynamics in LAMMPS.
diff --git a/doc/src/fix_smd_integrate_tlsph.txt b/doc/src/fix_smd_integrate_tlsph.txt
index 091836c65865fc6cb0fceab5e93b66f22fcd21a5..8948acbb3b6480b2e9ad4412d9dc7aec08d71192 100644
--- a/doc/src/fix_smd_integrate_tlsph.txt
+++ b/doc/src/fix_smd_integrate_tlsph.txt
@@ -30,12 +30,12 @@ fix 1 all smd/integrate_tlsph limit_velocity 1000 :pre
[Description:]
-The fix performs explicit time integration for particles which interact according with the Total-Lagrangian SPH pair style.
+The fix performs explicit time integration for particles which interact according with the Total-Lagrangian SPH pair style.
See "this PDF guide"_USER/smd/SMD_LAMMPS_userguide.pdf to using Smooth Mach Dynamics in LAMMPS.
The {limit_velocity} keyword will control the velocity, scaling the norm of
-the velocity vector to max_vel in case it exceeds this velocity limit.
+the velocity vector to max_vel in case it exceeds this velocity limit.
[Restart, fix_modify, output, run start/stop, minimize info:]
diff --git a/doc/src/fix_smd_integrate_ulsph.txt b/doc/src/fix_smd_integrate_ulsph.txt
index c9667465d8f4340bd16c7b214ca818e6be5c0533..dfbdf51cced90a36cc5eb91b2d48d1abfb7f44d5 100644
--- a/doc/src/fix_smd_integrate_ulsph.txt
+++ b/doc/src/fix_smd_integrate_ulsph.txt
@@ -23,8 +23,8 @@ adjust_radius values = adjust_radius_factor min_nn max_nn
min_nn = minimum number of neighbors
max_nn = maximum number of neighbors
limit_velocity values = max_velocity
- max_velocity = maximum allowed velocity.
-
+ max_velocity = maximum allowed velocity.
+
[Examples:]
@@ -41,7 +41,7 @@ within the interval {min_nn} to {max_nn}. The parameter {adjust_radius_factor} d
{adjust_radius_factor}=1.02, {min_nn}=15, and {max_nn}=20.
The {limit_velocity} keyword will control the velocity, scaling the norm of
-the velocity vector to max_vel in case it exceeds this velocity limit.
+the velocity vector to max_vel in case it exceeds this velocity limit.
[Restart, fix_modify, output, run start/stop, minimize info:]
diff --git a/doc/src/fix_smd_move_triangulated_surface.txt b/doc/src/fix_smd_move_triangulated_surface.txt
index 6a4306de29c37a039ec131faa93eb279e1db72b5..9fa6947ff515dcde739ae5e7685cfbd7b033abad 100644
--- a/doc/src/fix_smd_move_triangulated_surface.txt
+++ b/doc/src/fix_smd_move_triangulated_surface.txt
@@ -25,8 +25,8 @@ keyword = {*LINEAR} or {*WIGGLE} or {*ROTATE} :l
Px,Py,Pz = origin point of axis of rotation (distance units)
Rx,Ry,Rz = axis of rotation vector
period = period of rotation (time units) :pre
-
-:ule
+
+:ule
[Examples:]
@@ -42,7 +42,7 @@ The rigid surfaces can thus be moved along simple trajectories during the simula
The {*LINEAR} style moves particles with the specified constant velocity
vector V = (Vx,Vy,Vz). This style also sets the velocity of each particle
-to V = (Vx,Vy,Vz).
+to V = (Vx,Vy,Vz).
The {*WIGGLE} style moves particles in an oscillatory fashion.
Particles are moved along (vx, vy, vz) with constant velocity until a
diff --git a/doc/src/fix_smd_setvel.txt b/doc/src/fix_smd_setvel.txt
index 6d96e797234d590b44e0e47d00316d3bb44338ec..f93a7d0965b3eecb29dd130db7bbfbe0ae64bd63 100644
--- a/doc/src/fix_smd_setvel.txt
+++ b/doc/src/fix_smd_setvel.txt
@@ -35,7 +35,7 @@ be used to impose velocity boundary conditions.
Any of the vx,vy,vz values can be specified as NULL which means do not
alter the velocity component in that dimension.
-This fix is indented to be used together with a time integration fix.
+This fix is indented to be used together with a time integration fix.
Any of the 3 quantities defining the velocity components can be specified
as an equal-style or atom-style "variable"_variable.html, namely {vx},
diff --git a/doc/src/fix_smd_wall_surface.txt b/doc/src/fix_smd_wall_surface.txt
index cc0f4340af8b0417ddb68070b5e7e85a04195742..19f0f3d80b11f8f01d79db816e3894b186d91f69 100644
--- a/doc/src/fix_smd_wall_surface.txt
+++ b/doc/src/fix_smd_wall_surface.txt
@@ -18,7 +18,7 @@ arg = {file} :l
{file} = file name of a triangular mesh in stl format :pre
type = particle type to be given to the new particles created by this fix :l
mol-ID = molecule-ID to be given to the new particles created by this fix (must be >= 65535) :l
-
+
:ule
[Examples:]
@@ -29,13 +29,13 @@ fix stl_surf all smd/wall_surface tool.stl 2 65535 :pre
This fix creates reads a traingulated surface from a file in .STL format.
For each triangle, a new particle is created which stores the barycenter of the triangle and the vertex positions.
-The radius of the new particle is that of the minimum circle which encompasses the triangle vertices.
+The radius of the new particle is that of the minimum circle which encompasses the triangle vertices.
The triangulated surface can be used as a complex rigid wall via the "smd/tri_surface"_pair_smd_triangulated_surface.html pair style.
It is possible to move the triangulated surface via the "smd/move_tri_surf"_fix_smd_move_triangulated_surface.html fix style.
Immediately after a .STL file has been read, the simulation needs to be run for 0 timesteps in order to properly register the new particles
-in the system. See the "funnel_flow" example in the USER-SMD examples directory.
+in the system. See the "funnel_flow" example in the USER-SMD examples directory.
See "this PDF guide"_USER/smd/SMD_LAMMPS_userguide.pdf to use Smooth Mach Dynamics in LAMMPS.
@@ -49,7 +49,7 @@ This fix is part of the USER-SMD package. It is only enabled if
LAMMPS was built with that package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info. The molecule ID given to the particles created by this fix have to be equal to or larger than 65535.
-Within each .STL file, only a single triangulated object must be present, even though the STL format allows for the possibility of multiple objects in one file.
+Within each .STL file, only a single triangulated object must be present, even though the STL format allows for the possibility of multiple objects in one file.
[Related commands:]
diff --git a/doc/src/fix_spring.txt b/doc/src/fix_spring.txt
index 6674f3351cef499dcc232f79f51f0a8a7e7fdde0..1d0bd471483b3d54772a6e6940b6cdc12c572b3a 100644
--- a/doc/src/fix_spring.txt
+++ b/doc/src/fix_spring.txt
@@ -98,7 +98,7 @@ way, as explained on the "fix rigid"_fix_rigid.html doc page.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
-files"_restart.html.
+files"_restart.html.
The "fix_modify"_fix_modify.html {energy} option is supported by this
fix to add the energy stored in the spring to the system's potential
@@ -140,7 +140,7 @@ fix.
[Related commands:]
-"fix drag"_fix_drag.html, "fix spring/self"_fix_spring_self.html,
+"fix drag"_fix_drag.html, "fix spring/self"_fix_spring_self.html,
"fix spring/rg"_fix_spring_rg.html, "fix smd"_fix_smd.html
[Default:] none
diff --git a/doc/src/fix_spring_chunk.txt b/doc/src/fix_spring_chunk.txt
index 299300e8c61db505f632d9d97374ab45eadf741f..7630a009dd3bbfd9d087f5b57060f8f56c216227 100644
--- a/doc/src/fix_spring_chunk.txt
+++ b/doc/src/fix_spring_chunk.txt
@@ -49,7 +49,7 @@ atom.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
-files"_restart.html.
+files"_restart.html.
The "fix_modify"_fix_modify.html {energy} option is supported by this
fix to add the energy stored in all the springs to the system's potential
diff --git a/doc/src/fix_spring_self.txt b/doc/src/fix_spring_self.txt
index 829c27448b16b9c7e485498318693148f5e59b3e..3f3940cd11e78e79b72dbdfe33e0ce4629e9fb1c 100644
--- a/doc/src/fix_spring_self.txt
+++ b/doc/src/fix_spring_self.txt
@@ -77,7 +77,7 @@ this fix.
[Related commands:]
-"fix drag"_fix_drag.html, "fix spring"_fix_spring.html,
+"fix drag"_fix_drag.html, "fix spring"_fix_spring.html,
"fix smd"_fix_smd.html, "fix spring/rg"_fix_spring_rg.html
[Default:] none
diff --git a/doc/src/fix_temp_rescale_eff.txt b/doc/src/fix_temp_rescale_eff.txt
index 30dd446da3d8b33f9a6e71c1cade0b159e03f564..c39651e05ca0e49d3e5c3dc2f3b464cafba9c9a9 100644
--- a/doc/src/fix_temp_rescale_eff.txt
+++ b/doc/src/fix_temp_rescale_eff.txt
@@ -14,7 +14,7 @@ fix ID group-ID temp/rescale/eff N Tstart Tstop window fraction :pre
ID, group-ID are documented in "fix"_fix.html command
temp/rescale/eff = style name of this fix command
-N = perform rescaling every N steps
+N = perform rescaling every N steps
Tstart,Tstop = desired temperature at start/end of run (temperature units)
window = only rescale if temperature is outside this window (temperature units)
fraction = rescale to target temperature by this fraction :ul
diff --git a/doc/src/fix_tfmc.txt b/doc/src/fix_tfmc.txt
index b8a68d08dcdff871c1fd7379e5f9b3fbf27b48a2..beb9f689334bc596954fa52d85a833d23825239b 100644
--- a/doc/src/fix_tfmc.txt
+++ b/doc/src/fix_tfmc.txt
@@ -27,7 +27,7 @@ keyword = {com} or {rot} :l
[Examples:]
fix 1 all tfmc 0.1 1000.0 159345
-fix 1 all tfmc 0.05 600.0 658943 com 1 1 0
+fix 1 all tfmc 0.05 600.0 658943 com 1 1 0
fix 1 all tfmc 0.1 750.0 387068 com 1 1 1 rot :pre
[Description:]
@@ -128,7 +128,7 @@ This fix is part of the MC package. It is only enabled if LAMMPS was
built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
-This fix is not compatible with "fix shake"_fix_shake.html.
+This fix is not compatible with "fix shake"_fix_shake.html.
[Related commands:]
diff --git a/doc/src/fix_thermal_conductivity.txt b/doc/src/fix_thermal_conductivity.txt
index 05984b7e3f102907f221fd3705d7dbc344a625a7..9038a12709982bf1df7082bd4dee04067fe48f11 100644
--- a/doc/src/fix_thermal_conductivity.txt
+++ b/doc/src/fix_thermal_conductivity.txt
@@ -11,7 +11,7 @@ fix thermal/conductivity command :h3
[Syntax:]
fix ID group-ID thermal/conductivity N edim Nbin keyword value ... :pre
-
+
ID, group-ID are documented in "fix"_fix.html command :ulb,l
thermal/conductivity = style name of this fix command :l
N = perform kinetic energy exchange every N steps :l
diff --git a/doc/src/fix_ti_spring.txt b/doc/src/fix_ti_spring.txt
index 54df431d2b69717606d19add167845b0123aa660..64ffe2fc8ac0cac931612aaa64878fa776b5a921 100755
--- a/doc/src/fix_ti_spring.txt
+++ b/doc/src/fix_ti_spring.txt
@@ -19,7 +19,7 @@ t_eq = number of steps for the equilibration procedure :l
t_s = number of steps for the switching procedure :l
zero or more keyword/value pairs may be appended to args :l
keyword = {function} :l
- {function} value = function-ID
+ {function} value = function-ID
function-ID = ID of the switching function (1 or 2) :pre
:ule
diff --git a/doc/src/fix_ttm.txt b/doc/src/fix_ttm.txt
index 239fcd693f70e5a04a902477c6a086320bd7fdc5..586a06d5256944c53393ad305d476fe97cd9f5b5 100644
--- a/doc/src/fix_ttm.txt
+++ b/doc/src/fix_ttm.txt
@@ -176,9 +176,9 @@ heat sources (e.g. laser heating in ablation simulations):
:c,image(Eqs/fix_ttm_mod.jpg)
-where theta is the Heaviside step function, I_0 is the (absorbed)
-laser pulse intensity for ablation simulations, l_skin is the depth
-of skin-layer, and all other designations have the same meaning as in
+where theta is the Heaviside step function, I_0 is the (absorbed)
+laser pulse intensity for ablation simulations, l_skin is the depth
+of skin-layer, and all other designations have the same meaning as in
the former equation. The duration of the pulse is set by the parameter
{tau} in the {init_file}.
@@ -269,7 +269,7 @@ taken place. However, in a statistical sense, a restarted simulation
should produce the same behavior.
None of the "fix_modify"_fix_modify.html options are relevant to these
-fixes.
+fixes.
Both fixes compute 2 output quantities stored in a vector of length 2,
which can be accessed by various "output
@@ -320,11 +320,11 @@ simlulation boxes. You must also use periodic
Condens. Matter, 19, 496201-496210 (2007).
:link(Chen)
-[(Chen)] J Chen, D Tzou and J Beraun, Int. J. Heat
+[(Chen)] J Chen, D Tzou and J Beraun, Int. J. Heat
Mass Transfer, 49, 307-316 (2006).
:link(Norman)
-[(Norman)] G E Norman, S V Starikov, V V Stegailov et al., Contrib.
+[(Norman)] G E Norman, S V Starikov, V V Stegailov et al., Contrib.
Plasma Phys., 53, 129-139 (2013).
:link(Pisarev)
diff --git a/doc/src/fix_tune_kspace.txt b/doc/src/fix_tune_kspace.txt
index d7fe49255f54d488e6908c3baaf15fd55bdde767..60a34a26c9c671c291ff9ee77946e43e8c0a7c62 100644
--- a/doc/src/fix_tune_kspace.txt
+++ b/doc/src/fix_tune_kspace.txt
@@ -23,13 +23,13 @@ fix 2 all tune/kspace 100 :pre
[Description:]
-This fix tests each kspace style (Ewald, PPPM, and MSM), and
+This fix tests each kspace style (Ewald, PPPM, and MSM), and
automatically selects the fastest style to use for the remainder
of the run. If the fastest style is Ewald or PPPM, the fix also
-adjusts the coulomb cutoff towards optimal speed. Future versions
-of this fix will automatically select other kspace parameters
-to use for maximum simulation speed. The kspace parameters may
-include the style, cutoff, grid points in each direction, order,
+adjusts the coulomb cutoff towards optimal speed. Future versions
+of this fix will automatically select other kspace parameters
+to use for maximum simulation speed. The kspace parameters may
+include the style, cutoff, grid points in each direction, order,
Ewald parameter, MSM parallelization cut-point, MPI tasks to use, etc.
The rationale for this fix is to provide the user with
@@ -45,29 +45,29 @@ be evolved with the simulation on-the-fly, which is useful for systems
that are dynamically evolving (e.g. changes in box size/shape or
number of particles).
-When this fix is invoked, LAMMPS will perform short timed tests of
-various parameter sets to determine the optimal parameters. Tests are
+When this fix is invoked, LAMMPS will perform short timed tests of
+various parameter sets to determine the optimal parameters. Tests are
performed on-the-fly, with a new test initialized every N steps. N should
-be chosen large enough so that adequate CPU time lapses between tests,
+be chosen large enough so that adequate CPU time lapses between tests,
thereby providing statistically significant timings. But N should not be
-chosen to be so large that an unfortunate parameter set test takes an
+chosen to be so large that an unfortunate parameter set test takes an
inordinate amount of wall time to complete. An N of 100 for most problems
-seems reasonable. Once an optimal parameter set is found, that set is
+seems reasonable. Once an optimal parameter set is found, that set is
used for the remainder of the run.
This fix uses heristics to guide it's selection of parameter sets to test,
but the actual timed results will be used to decide which set to use in the
simulation.
-It is not necessary to discard trajectories produced using sub-optimal
+It is not necessary to discard trajectories produced using sub-optimal
parameter sets, or a mix of various parameter sets, since the user-prescribed
accuracy will have been maintained throughout. However, some users may prefer
-to use this fix only to discover the optimal parameter set for a given setup
+to use this fix only to discover the optimal parameter set for a given setup
that can then be used on subsequent production runs.
This fix starts with kspace parameters that are set by the user with the
-"kspace_style"_kspace_style.html and "kspace_modify"_kspace_modify.html
-commands. The prescribed accuracy will be maintained by this fix throughout
+"kspace_style"_kspace_style.html and "kspace_modify"_kspace_modify.html
+commands. The prescribed accuracy will be maintained by this fix throughout
the simulation.
None of the "fix_modify"_fix_modify.html options are relevant to this
diff --git a/doc/src/fix_viscosity.txt b/doc/src/fix_viscosity.txt
index a5e8b41560550956284ecaefb055afc2817c12e0..8b9c0d3cb68a4326b35b847839f738015f7165af 100644
--- a/doc/src/fix_viscosity.txt
+++ b/doc/src/fix_viscosity.txt
@@ -11,7 +11,7 @@ fix viscosity command :h3
[Syntax:]
fix ID group-ID viscosity N vdim pdim Nbin keyword value ... :pre
-
+
ID, group-ID are documented in "fix"_fix.html command :ulb,l
viscosity = style name of this fix command :l
N = perform momentum exchange every N steps :l
diff --git a/doc/src/fix_viscous.txt b/doc/src/fix_viscous.txt
index 4a7abc385ab47c9df55e50fe3224d0cb4f905bd7..9c30e40249a4b4febdef4e17c508766ea8a619d7 100644
--- a/doc/src/fix_viscous.txt
+++ b/doc/src/fix_viscous.txt
@@ -11,7 +11,7 @@ fix viscous command :h3
[Syntax:]
fix ID group-ID viscous gamma keyword values ... :pre
-
+
ID, group-ID are documented in "fix"_fix.html command :ulb,l
viscous = style name of this fix command :l
gamma = damping coefficient (force/velocity units) :l
diff --git a/doc/src/fix_wall_gran.txt b/doc/src/fix_wall_gran.txt
index 142405bf3f0464bbb24f5ddda68be504b5501703..d19f243ad8dbf9aafc786d4583a08b251e5dee3e 100644
--- a/doc/src/fix_wall_gran.txt
+++ b/doc/src/fix_wall_gran.txt
@@ -41,8 +41,8 @@ keyword = {wiggle} or {shear} :l
[Examples:]
-fix 1 all wall/gran hooke 200000.0 NULL 50.0 NULL 0.5 0 xplane -10.0 10.0
-fix 1 all wall/gran hooke/history 200000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 NULL
+fix 1 all wall/gran hooke 200000.0 NULL 50.0 NULL 0.5 0 xplane -10.0 10.0
+fix 1 all wall/gran hooke/history 200000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 NULL
fix 2 all wall/gran hooke 100000.0 20000.0 50.0 30.0 0.5 1 zcylinder 15.0 wiggle z 3.0 2.0 :pre
[Description:]
diff --git a/doc/src/fix_wall_piston.txt b/doc/src/fix_wall_piston.txt
index 5595c0195f7dccbcc07bea7a9c02caa0b2e9f2d3..594e3db06d0958f5ad9b41588059aa6118a316d3 100644
--- a/doc/src/fix_wall_piston.txt
+++ b/doc/src/fix_wall_piston.txt
@@ -102,8 +102,8 @@ This fix style is part of the SHOCK package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
-The face that has the wall/piston must be boundary type 's'
-(shrink-wrapped). The opposing face can be
+The face that has the wall/piston must be boundary type 's'
+(shrink-wrapped). The opposing face can be
any boundary type other than periodic.
A wall/piston should not be used with rigid bodies such as those
diff --git a/doc/src/fix_wall_reflect.txt b/doc/src/fix_wall_reflect.txt
index 84b8b21cb4bbae1c1f9c01d5ca1fd34e3b24f387..5b425316e047b348c2c1ff9e22655f4f2e7ef6d6 100644
--- a/doc/src/fix_wall_reflect.txt
+++ b/doc/src/fix_wall_reflect.txt
@@ -41,7 +41,7 @@ fix top all wall/reflect zhi v_pressdown :pre
[Description:]
Bound the simulation with one or more walls which reflect particles
-in the specified group when they attempt to move thru them.
+in the specified group when they attempt to move thru them.
Reflection means that if an atom moves outside the wall on a timestep
by a distance delta (e.g. due to "fix nve"_fix_nve.html), then it is
diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt
index 8c38e6316f57d9b0742d689a8d242a9930023923..ca5335e3fb193b7ee737f7bd9a5d359c0891f165 100644
--- a/doc/src/fix_wall_region.txt
+++ b/doc/src/fix_wall_region.txt
@@ -65,7 +65,7 @@ that if you embed a region in your simulation box and want it to
repulse particles from its surface (using the "side out" option in the
"region"_region.html command), that its repulsive force will not be
felt across a periodic boundary.
-
+
NOTE: For primitive regions with sharp corners and/or edges (e.g. a
block or cylinder), wall/particle forces are computed accurately for
both interior and exterior regions. For {union} and {intersect}
diff --git a/doc/src/group2ndx.txt b/doc/src/group2ndx.txt
index 208d1fc8597ca78ec5639a6edf6f643f84ca2ae1..94d188399ba6937874f1d579eb4bdf66c840ea2d 100644
--- a/doc/src/group2ndx.txt
+++ b/doc/src/group2ndx.txt
@@ -44,7 +44,7 @@ stored in an index file. Without specifying any group IDs, all groups except
{System} will be read from the index file and the corresponding groups
recreated. If a group of the same name already exists, it will be completely
reset. When specifying group IDs, those groups, if present, will be read
-from the index file and restored.
+from the index file and restored.
:line
diff --git a/doc/src/if.txt b/doc/src/if.txt
index 77cf136d12a5b70cb6aabd4d3d456be33789e016..c3eb98f22a3d50d06bdbdd1991aff44a862894de 100644
--- a/doc/src/if.txt
+++ b/doc/src/if.txt
@@ -75,7 +75,7 @@ can be spread across many lines, though it is still a single command:
if "$a < $b" then &
"print 'Minimum value = $a'" &
"run 1000" &
-else &
+else &
'print "Minimum value = $b"' &
"minimize 0.001 0.001 1000 10000" :pre
@@ -134,7 +134,7 @@ An expression is built out of numbers (which start with a digit or
period or minus sign) or strings (which start with a letter and can
contain alphanumeric characters or underscores):
-0.2, 100, 1.0e20, -15.4, etc
+0.2, 100, 1.0e20, -15.4, etc
InP, myString, a123, ab_23_cd, etc :pre
and Boolean operators:
@@ -148,7 +148,7 @@ If a variable is used it can produce a number when evaluated, like an
"equal-style variable"_variable.html. Or it can produce a string,
like an "index-style variable"_variable.html. For an individual
Boolean operator, A and B must both be numbers or must both be
-strings. You cannot compare a number to a string.
+strings. You cannot compare a number to a string.
Expressions are evaluated left to right and have the usual C-style
precedence: the unary logical NOT operator "!" has the highest
diff --git a/doc/src/improper_cossq.txt b/doc/src/improper_cossq.txt
index e6f855adf1ef7ea8b865e8529bf67301a6c2caf2..513f0b3151456e42e1789b501868fcb909c2c1de 100644
--- a/doc/src/improper_cossq.txt
+++ b/doc/src/improper_cossq.txt
@@ -25,7 +25,7 @@ The {cossq} improper style uses the potential
:c,image(Eqs/improper_cossq.jpg)
where x is the improper angle, x0 is its equilibrium value, and K is a
-prefactor.
+prefactor.
If the 4 atoms in an improper quadruplet (listed in the data file read
by the "read_data"_read_data.html command) are ordered I,J,K,L then X
diff --git a/doc/src/improper_fourier.txt b/doc/src/improper_fourier.txt
index a14feab3bae0fb38cba66f7531c3c3308b153952..3a5354b1fe6b03e299c518bd7b2b924022a32f06 100644
--- a/doc/src/improper_fourier.txt
+++ b/doc/src/improper_fourier.txt
@@ -71,7 +71,7 @@ more instructions on how to use the accelerated styles effectively.
[Restrictions:]
This angle style can only be used if LAMMPS was built with the
-USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
+USER_MISC package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
diff --git a/doc/src/kspace_modify.txt b/doc/src/kspace_modify.txt
index e0da8c87a4ac7552a9de1b26a2303887bd19c433..013e61965f4da520f10bba42359096931adb9bd4 100644
--- a/doc/src/kspace_modify.txt
+++ b/doc/src/kspace_modify.txt
@@ -35,13 +35,13 @@ keyword = {mesh} or {order} or {order/disp} or {mix/disp} or {overlap} or {minor
volfactor = ratio of the total extended volume used in the
2d approximation compared with the volume of the simulation domain
{nozforce} turns off kspace forces in the z direction
- {compute} value = {yes} or {no}
- {cutoff/adjust} value = {yes} or {no}
- {pressure/scalar} value = {yes} or {no}
- {fftbench} value = {yes} or {no}
- {collective} value = {yes} or {no}
- {diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode
- {kmax/ewald} value = kx ky kz
+ {compute} value = {yes} or {no}
+ {cutoff/adjust} value = {yes} or {no}
+ {pressure/scalar} value = {yes} or {no}
+ {fftbench} value = {yes} or {no}
+ {collective} value = {yes} or {no}
+ {diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode
+ {kmax/ewald} value = kx ky kz
kx,ky,kz = number of Ewald sum kspace vectors in each dimension
{force/disp/real} value = accuracy (force units)
{force/disp/kspace} value = accuracy (force units)
@@ -73,7 +73,7 @@ user-specified accuracy and pairwise cutoff. Values for x,y,z of
The {mesh/disp} keyword sets the grid size for kspace style
{pppm/disp}. This is the FFT mesh for long-range dispersion and ach
dimension must be factorizable into powers of 2, 3, and 5. When this
-option is not set, the PPPM solver chooses its own grid size,
+option is not set, the PPPM solver chooses its own grid size,
consistent with the user-specified accuracy and pairwise cutoff.
Values for x,y,z of 0,0,0 unset the option.
@@ -132,7 +132,7 @@ owned by neighboring processors. Typically this will only occur when
small problems are run on large numbers of processors. A warning will
be generated indicating the order parameter is being reduced to allow
LAMMPS to run the problem. Automatic adjustment of the order parameter
-is not supported in MSM.
+is not supported in MSM.
The {force} keyword overrides the relative accuracy parameter set by
the "kspace_style"_kspace_style.html command with an absolute
@@ -246,8 +246,8 @@ then performs analytic differentiation on the single quantity to
generate the 3 components of the electric field at each grid point.
This is sometimes referred to as "smoothed" PPPM. This approach
requires a somewhat larger PPPM mesh to achieve the same accuracy as
-the {ik} method. Currently, only the {ik} method (default) can be
-used for a triclinic simulation cell with PPPM. The {ad} method is
+the {ik} method. Currently, only the {ik} method (default) can be
+used for a triclinic simulation cell with PPPM. The {ad} method is
always used for MSM.
NOTE: Currently, not all PPPM styles support the {ad} option. Support
@@ -311,7 +311,7 @@ split = 0, tol = 1.0e-6, and disp/auto = no.
:line
-:link(Hockney)
+:link(Hockney)
[(Hockney)] Hockney and Eastwood, Computer Simulation Using Particles,
Adam Hilger, NY (1989).
diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt
index 48f0489f2472df1d329d8d6b68f0f2fec3302834..ae4548d4c473e720feed6aa13c13198d67aba5ed 100644
--- a/doc/src/kspace_style.txt
+++ b/doc/src/kspace_style.txt
@@ -80,7 +80,7 @@ style"_pair_style.html to perform consistent short-range pairwise
calculations. This means that the name of the pair style contains a
matching keyword to the name of the KSpace style, as in this table:
-Pair style : KSpace style
+Pair style : KSpace style
coul/long : ewald or pppm
coul/msm : msm
lj/long or buck/long : disp (for dispersion)
@@ -187,13 +187,13 @@ mesh, and uses a multi-level hierarchy of coarser and coarser meshes
on which direct coulomb solves are done. This method does not use
FFTs and scales as N. It may therefore be faster than the other
K-space solvers for relatively large problems when running on large
-core counts. MSM can also be used for non-periodic boundary conditions and
+core counts. MSM can also be used for non-periodic boundary conditions and
for mixed periodic and non-periodic boundaries.
-MSM is most competitive versus Ewald and PPPM when only relatively
-low accuracy forces, about 1e-4 relative error or less accurate,
-are needed. Note that use of a larger coulomb cutoff (i.e. 15
-angstroms instead of 10 angstroms) provides better MSM accuracy for
+MSM is most competitive versus Ewald and PPPM when only relatively
+low accuracy forces, about 1e-4 relative error or less accurate,
+are needed. Note that use of a larger coulomb cutoff (i.e. 15
+angstroms instead of 10 angstroms) provides better MSM accuracy for
both the real space and grid computed forces.
Currently calculation of the full pressure tensor in MSM is expensive.
@@ -217,7 +217,7 @@ smaller than the reference force.
The accuracy setting is used in conjunction with the pairwise cutoff
to determine the number of K-space vectors for style {ewald} or the
-grid size for style {pppm} or {msm}.
+grid size for style {pppm} or {msm}.
Note that style {pppm} only computes the grid size at the beginning of
a simulation, so if the length or triclinic tilt of the simulation
@@ -241,9 +241,9 @@ equation 9 of "(Petersen)"_#Petersen. RMS force errors in K-space for
{ewald} are estimated using equation 11 of "(Petersen)"_#Petersen,
which is similar to equation 32 of "(Kolafa)"_#Kolafa. RMS force
errors in K-space for {pppm} are estimated using equation 38 of
-"(Deserno)"_#Deserno. RMS force errors for {msm} are estimated
+"(Deserno)"_#Deserno. RMS force errors for {msm} are estimated
using ideas from chapter 3 of "(Hardy)"_#Hardy, with equation 3.197
-of particular note. When using {msm} with non-periodic boundary
+of particular note. When using {msm} with non-periodic boundary
conditions, it is expected that the error estimation will be too
pessimistic. RMS force errors for dipoles when using {ewald/disp}
are estimated using equations 33 and 46 of "(Wang)"_#Wang.
@@ -301,9 +301,9 @@ only enabled if LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info. Note that
the KSPACE package is installed by default.
-For MSM, a simulation must be 3d and one can use any combination of
-periodic, non-periodic, or shrink-wrapped boundaries (specified using
-the "boundary"_boundary.html command).
+For MSM, a simulation must be 3d and one can use any combination of
+periodic, non-periodic, or shrink-wrapped boundaries (specified using
+the "boundary"_boundary.html command).
For Ewald and PPPM, a simulation must be 3d and periodic in all
dimensions. The only exception is if the slab option is set with
@@ -329,7 +329,7 @@ kspace_style none :pre
:link(Deserno)
[(Deserno)] Deserno and Holm, J Chem Phys, 109, 7694 (1998).
-:link(Hockney)
+:link(Hockney)
[(Hockney)] Hockney and Eastwood, Computer Simulation Using Particles,
Adam Hilger, NY (1989).
diff --git a/doc/src/lattice.txt b/doc/src/lattice.txt
index 96633efe0ff314ffef76d5fee2196a8b46036223..7a90df1f5d553697e7433d4b41cc4a2b241a4531 100644
--- a/doc/src/lattice.txt
+++ b/doc/src/lattice.txt
@@ -187,7 +187,7 @@ orientation in the simulation box.
Several LAMMPS commands have the option to use distance units that are
inferred from "lattice spacings" in the x,y,z box directions.
E.g. the "region"_region.html command can create a block of size
-10x20x20, where 10 means 10 lattice spacings in the x direction.
+10x20x20, where 10 means 10 lattice spacings in the x direction.
NOTE: Though they are called lattice spacings, all the commands that
have a "units lattice" option, simply use the 3 values as scale
diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt
index a29ef24b18d387cc91cf596a524af9c8dbf9c64c..73d142f5fabe4556a91064f674e62a37bed26773 100644
--- a/doc/src/min_modify.txt
+++ b/doc/src/min_modify.txt
@@ -44,16 +44,16 @@ highly overlapped atoms from being moved long distances (e.g. through
another atom) due to large forces.
The choice of line search algorithm for the {cg} and {sd} minimization
-styles can be selected via the {line} keyword.
-The default {quadratic} line search algorithm starts out using
+styles can be selected via the {line} keyword.
+The default {quadratic} line search algorithm starts out using
the robust backtracking method described below. However, once
the system gets close to a local
minimum and the linesearch steps get small, so that the energy
-is approximately quadratic in the step length, it uses the
+is approximately quadratic in the step length, it uses the
estimated location of zero gradient as the linesearch step,
-provided the energy change is downhill.
+provided the energy change is downhill.
This becomes more efficient than backtracking
-for highly-converged relaxations. The {forcezero}
+for highly-converged relaxations. The {forcezero}
line search algorithm is similar to {quadratic}.
It may be more efficient than {quadratic} on some systems.
diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt
index 2ceff45e4b619f3457e5bd609d5982af00bf9a0d..14d5e026062762b6bfa1dbf76d062bd06f6b640a 100644
--- a/doc/src/minimize.txt
+++ b/doc/src/minimize.txt
@@ -141,7 +141,7 @@ iteration counts. An example is as follows:
Minimization stats:
Stopping criterion = max iterations
- Energy initial, next-to-last, final =
+ Energy initial, next-to-last, final =
-0.626828169302 -2.82642039062 -2.82643549739
Force two-norm initial, final = 2052.1 91.9642
Force max component initial, final = 346.048 9.78056
diff --git a/doc/src/molecule.txt b/doc/src/molecule.txt
index f1311a38015625bab765618e7111180f5a872173..9e738cee50b8ee53d8d03a900b26c40fda83eb1f 100644
--- a/doc/src/molecule.txt
+++ b/doc/src/molecule.txt
@@ -41,7 +41,7 @@ keyword = {offset} or {toff} or {boff} or {aoff} or {doff} or {ioff} or {scale}
molecule 1 mymol.txt
molecule 1 co2.txt h2o.txt
molecule CO2 co2.txt boff 3 aoff 2
-molecule 1 mymol.txt offset 6 9 18 23 14
+molecule 1 mymol.txt offset 6 9 18 23 14
molecule objects file.1 scale 1.5 file.1 scale 2.0 file.2 scale 1.3 :pre
@@ -57,7 +57,7 @@ templates include:
"fix rigid/small"_fix_rigid.html
"fix shake"_fix_shake.html
"fix gcmc"_fix_gcmc.html
-"create_atoms"_create_atoms.html
+"create_atoms"_create_atoms.html
"atom_style template"_atom_style.html :ul
The ID of a molecule template can only contain alphanumeric characters
@@ -161,8 +161,8 @@ internally.
These are the allowed section keywords for the body of the file.
-{Coords, Types, Charges, Diameters, Masses} = atom-property sections
-{Bonds, Angles, Dihedrals, Impropers} = molecular topology sections
+{Coords, Types, Charges, Diameters, Masses} = atom-property sections
+{Bonds, Angles, Dihedrals, Impropers} = molecular topology sections
{Special Bond Counts, Special Bonds} = special neighbor info
{Shake Flags, Shake Atoms, Shake Bond Types} = SHAKE info :ul
@@ -323,7 +323,7 @@ N1, N2, N3 are the number of 1-2, 1-3, 1-4 neighbors respectively of
this atom within the topology of the molecule. See the
"special_bonds"_special_bonds.html doc page for more discussion of
1-2, 1-3, 1-4 neighbors. If this section appears, the Special Bonds
-section must also appear.
+section must also appear.
As explained above, LAMMPS will auto-generate this information if this
section is not specified. If specified, this section will
@@ -344,7 +344,7 @@ values should be the 1-2 neighbors, the next N2 should be the 1-3
neighbors, the last N3 should be the 1-4 neighbors. No atom ID should
appear more than once. See the "special_bonds"_special_bonds.html doc
page for more discussion of 1-2, 1-3, 1-4 neighbors. If this section
-appears, the Special Bond Counts section must also appear.
+appears, the Special Bond Counts section must also appear.
As explained above, LAMMPS will auto-generate this information if this
section is not specified. If specified, this section will override
diff --git a/doc/src/neb.txt b/doc/src/neb.txt
index 59e6db966bf0b5795c38fa5b0e484af0075c47c8..a2f8161ee7c8fad6dabe7799ffdafbd19c7f3ed5 100644
--- a/doc/src/neb.txt
+++ b/doc/src/neb.txt
@@ -310,10 +310,10 @@ this case), the print-out to the screen and master log.lammps file
contains a line of output, printed once every {Nevery} timesteps. It
contains the timestep, the maximum force per replica, the maximum
force per atom (in any replica), potential gradients in the initial,
-final, and climbing replicas, the forward and backward energy barriers,
+final, and climbing replicas, the forward and backward energy barriers,
the total reaction coordinate (RDT), and the normalized reaction
coordinate and potential energy of each replica.
-
+
The "maximum force per replica" is
the two-norm of the 3N-length force vector for the atoms in each
replica, maximized across replicas, which is what the {ftol} setting
@@ -323,7 +323,7 @@ of any atom in any replica. The potential gradients are the two-norm
of the 3N-length force vector solely due to the interaction potential i.e.
without adding in inter-replica forces. Note that inter-replica forces
are zero in the initial and final replicas, and only affect
-the direction in the climbing replica. For this reason, the "maximum
+the direction in the climbing replica. For this reason, the "maximum
force per replica" is often equal to the potential gradient in the
climbing replica. In the first stage of NEB, there is no climbing
replica, and so the potential gradient in the highest energy replica
@@ -333,11 +333,11 @@ in the second stage of NEB.
The "reaction coordinate" (RD) for each
replica is the two-norm of the 3N-length vector of distances between
its atoms and the preceding replica's atoms, added to the RD of the
-preceding replica. The RD of the first replica RD1 = 0.0;
+preceding replica. The RD of the first replica RD1 = 0.0;
the RD of the final replica RDN = RDT, the total reaction coordinate.
The normalized RDs are divided by RDT,
so that they form a monotonically increasing sequence
-from zero to one. When computing RD, N only includes the atoms
+from zero to one. When computing RD, N only includes the atoms
being operated on by the fix neb command.
The forward (reverse) energy barrier is the potential energy of the highest
diff --git a/doc/src/package.txt b/doc/src/package.txt
index 4556fb2d298aad13e54433a2aacf43436baefff9..de7e0f5c22adf9a3d78e857fd91e47f050d551e4 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -16,7 +16,7 @@ style = {gpu} or {intel} or {kokkos} or {omp} :ulb,l
args = arguments specific to the style :l
{gpu} args = Ngpu keyword value ...
Ngpu = # of GPUs per node
- zero or more keyword/value pairs may be appended
+ zero or more keyword/value pairs may be appended
keywords = {neigh} or {newton} or {binsize} or {split} or {gpuID} or {tpa} or {device} or {blocksize}
{neigh} value = {yes} or {no}
yes = neighbor list build on GPU (default)
@@ -39,7 +39,7 @@ args = arguments specific to the style :l
size = thread block size for pair force computation
{intel} args = NPhi keyword value ...
Nphi = # of coprocessors per node
- zero or more keyword/value pairs may be appended
+ zero or more keyword/value pairs may be appended
keywords = {mode} or {omp} or {lrt} or {balance} or {ghost} or {tpc} or {tptask} or {no_affinity}
{mode} value = {single} or {mixed} or {double}
single = perform force calculations in single precision
@@ -82,7 +82,7 @@ args = arguments specific to the style :l
device = perform pack/unpack on device (e.g. on GPU)
{omp} args = Nthreads keyword value ...
Nthread = # of OpenMP threads to associate with each MPI process
- zero or more keyword/value pairs may be appended
+ zero or more keyword/value pairs may be appended
keywords = {neigh}
{neigh} value = {yes} or {no}
yes = threaded neighbor list build (default)
@@ -153,7 +153,7 @@ package.
The {Ngpu} argument sets the number of GPUs per node. There must be
at least as many MPI tasks per node as GPUs, as set by the mpirun or
-mpiexec command. If there are more MPI tasks (per node)
+mpiexec command. If there are more MPI tasks (per node)
than GPUs, multiple MPI tasks will share each GPU.
Optional keyword/value pairs can also be specified. Each has a
@@ -224,7 +224,7 @@ In this case, all CPU cores and GPU devices on the nodes would be
utilized. Each GPU device would be shared by 4 CPU cores. The CPU
cores would perform force calculations for some fraction of the
particles at the same time the GPUs performed force calculation for
-the other particles.
+the other particles.
The {gpuID} keyword allows selection of which GPUs on each node will
be used for a simulation. The {first} and {last} values specify the
@@ -319,22 +319,22 @@ precision, including storage of forces, torques, energies, and virial
quantities. {Double} means double precision is used for the entire
force calculation.
-The {lrt} keyword can be used to enable "Long Range Thread (LRT)"
-mode. It can take a value of {yes} to enable and {no} to disable.
+The {lrt} keyword can be used to enable "Long Range Thread (LRT)"
+mode. It can take a value of {yes} to enable and {no} to disable.
LRT mode generates an extra thread (in addition to any OpenMP threads
-specified with the OMP_NUM_THREADS environment variable or the {omp}
-keyword). The extra thread is dedicated for performing part of the
+specified with the OMP_NUM_THREADS environment variable or the {omp}
+keyword). The extra thread is dedicated for performing part of the
"PPPM solver"_kspace_style.html computations and communications. This
-can improve parallel performance on processors supporting
-Simultaneous Multithreading (SMT) such as Hyperthreading on Intel
-processors. In this mode, one additional thread is generated per MPI
-process. LAMMPS will generate a warning in the case that more threads
-are used than available in SMT hardware on a node. If the PPPM solver
-from the USER-INTEL package is not used, then the LRT setting is
+can improve parallel performance on processors supporting
+Simultaneous Multithreading (SMT) such as Hyperthreading on Intel
+processors. In this mode, one additional thread is generated per MPI
+process. LAMMPS will generate a warning in the case that more threads
+are used than available in SMT hardware on a node. If the PPPM solver
+from the USER-INTEL package is not used, then the LRT setting is
ignored and no extra threads are generated. Enabling LRT will replace
the "run_style"_run_style.html with the {verlet/lrt/intel} style that
is identical to the default {verlet} style aside from supporting the
-LRT feature.
+LRT feature.
The {balance} keyword sets the fraction of "pair
style"_pair_style.html work offloaded to the coprocessor for split
@@ -359,7 +359,7 @@ In some cases this can provide better performance, especially if the
The {tpc} keyword sets the max # of coprocessor threads {Ntpc} that
will run on each core of the coprocessor. The default value = 4,
which is the number of hardware threads per core supported by the
-current generation Xeon Phi chips.
+current generation Xeon Phi chips.
The {tptask} keyword sets the max # of coprocessor threads (Ntptask}
assigned to each MPI task. The default value = 240, which is the
@@ -377,9 +377,9 @@ most problems, regardless of how many MPI tasks you assign to a Phi.
The {no_affinity} keyword will turn off automatic setting of core
affinity for MPI tasks and OpenMP threads on the host when using
-offload to a coprocessor. Affinity settings are used when possible
-to prevent MPI tasks and OpenMP threads from being on separate NUMA
-domains and to prevent offload threads from interfering with other
+offload to a coprocessor. Affinity settings are used when possible
+to prevent MPI tasks and OpenMP threads from being on separate NUMA
+domains and to prevent offload threads from interfering with other
processes/threads used for LAMMPS.
:line
@@ -505,7 +505,7 @@ env OMP_NUM_THREADS=4 lmp_machine -sf omp -in in.script
env OMP_NUM_THREADS=2 mpirun -np 2 lmp_machine -sf omp -in in.script
mpirun -x OMP_NUM_THREADS=2 -np 2 lmp_machine -sf omp -in in.script :pre
-or you can set it permanently in your shell's start-up script.
+or you can set it permanently in your shell's start-up script.
All three of these examples use a total of 4 CPU cores.
Note that different MPI implementations have different ways of passing
@@ -571,14 +571,14 @@ must invoke the package gpu command in your input script or via the
"-pk gpu" "command-line switch"_Section_start.html#start_7.
For the USER-INTEL package, the default is Nphi = 1 and the option
-defaults are omp = 0, mode = mixed, lrt = no, balance = -1, tpc = 4,
-tptask = 240. The default ghost option is determined by the pair
-style being used. This value is output to the screen in the offload
-report at the end of each run. Note that all of these settings,
-except "omp" and "mode", are ignored if LAMMPS was not built with
-Xeon Phi coprocessor support. These settings are made automatically
-if the "-sf intel" "command-line switch"_Section_start.html#start_7
-is used. If it is not used, you must invoke the package intel
+defaults are omp = 0, mode = mixed, lrt = no, balance = -1, tpc = 4,
+tptask = 240. The default ghost option is determined by the pair
+style being used. This value is output to the screen in the offload
+report at the end of each run. Note that all of these settings,
+except "omp" and "mode", are ignored if LAMMPS was not built with
+Xeon Phi coprocessor support. These settings are made automatically
+if the "-sf intel" "command-line switch"_Section_start.html#start_7
+is used. If it is not used, you must invoke the package intel
command in your input script or or via the "-pk intel" "command-line
switch"_Section_start.html#start_7.
diff --git a/doc/src/pair_beck.txt b/doc/src/pair_beck.txt
index 6e2792a9c1a1f3e7aec53160a0200ba2bb21c540..49c6c8db622ffd9e7759cc11c44a4083f0c05ff2 100644
--- a/doc/src/pair_beck.txt
+++ b/doc/src/pair_beck.txt
@@ -16,7 +16,7 @@ pair_style beck Rc :pre
Rc = cutoff for interactions (distance units) :ul
-[Examples:]
+[Examples:]
pair_style beck 8.0
pair_coeff * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
diff --git a/doc/src/pair_bop.txt b/doc/src/pair_bop.txt
index b569750c9cd4370da9326f7d2e8ac3b0b9bf8d00..b5444ee0017459f2d55d2f48d43cf1074472b7c2 100644
--- a/doc/src/pair_bop.txt
+++ b/doc/src/pair_bop.txt
@@ -19,7 +19,7 @@ keyword = {save} :l
[Examples:]
-pair_style bop
+pair_style bop
pair_coeff * * ../potentials/CdTe_bop Cd Te
pair_style bop save
pair_coeff * * ../potentials/CdTe.bop.table Cd Te Te
@@ -131,7 +131,7 @@ element in the BOP file. The final Te argument maps LAMMPS atom type
4 to the Te element in the BOP file.
BOP files in the {potentials} directory of the LAMMPS distribution
-have a ".bop" suffix. The potentials are in tabulated form containing
+have a ".bop" suffix. The potentials are in tabulated form containing
pre-tabulated pair functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij),
and beta_pi,ij)(r_ij).
@@ -152,14 +152,14 @@ assumes the angular functions have the formulation of ("Ward"_#Ward).
Line 1: # elements N :ul
-The first line is followed by N lines containing the atomic
+The first line is followed by N lines containing the atomic
number, mass, and element symbol of each element.
-Following the definition of the elements several global variables for
+Following the definition of the elements several global variables for
the tabulated functions are given.
-Line 1: nr, nBOt (nr is the number of divisions the radius is broken
-into for function tables and MUST be a factor of 5; nBOt is the number
+Line 1: nr, nBOt (nr is the number of divisions the radius is broken
+into for function tables and MUST be a factor of 5; nBOt is the number
of divisions for the tabulated values of THETA_(S,ij) :ulb,l
Line 2: delta_1-delta_7 (if all are not used in the particular :l
formulation, set unused values to 0.0) :l
@@ -170,73 +170,73 @@ Following this N lines for e_1-e_N containing p_pi.
Line 3: p_pi (for e_1)
Line 4: p_pi (for e_2 and continues to e_N) :ul
-The next section contains several pair constants for the number of
+The next section contains several pair constants for the number of
interaction types e_i-e_j, with i=1->N, j=i->N
Line 1: r_cut (for e_1-e_1 interactions) :ulb,l
Line 2: c_sigma, a_sigma, c_pi, a_pi :l
Line 3: delta_sigma, delta_pi :l
-Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
+Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
the previous section but is interaction type dependent) :l
:ule
-The next section contains a line for each three body interaction type
+The next section contains a line for each three body interaction type
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
-Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for
-g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. "Ward"_#Ward
-contains the full expressions for the constants as functions of
+Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for
+g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. "Ward"_#Ward
+contains the full expressions for the constants as functions of
b_(sigma,ijk), p_(sigma,ijk), u_(sigma,ijk)) :ulb,l
Line 2: g_(sigma0), g_(sigma1), g_(sigma2) (for e_1-e_1-e_2) :l
:ule
-The next section contains a block for each interaction type for the
+The next section contains a block for each interaction type for the
phi_ij(r_ij). Each block has nr entries with 5 entries per line.
-Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1
+Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1
interaction type) :ulb,l
-Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues
+Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues
until nr) :l
... :l
-Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the
+Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the
e_1-e_1 interaction type) :l
:ule
-The next section contains a block for each interaction type for the
-beta_(sigma,ij)(r_ij). Each block has nr entries with 5 entries per
+The next section contains a block for each interaction type for the
+beta_(sigma,ij)(r_ij). Each block has nr entries with 5 entries per
line.
-Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4),
+Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4),
beta_sigma(r5) (for the e_1-e_1 interaction type) :ulb,l
-Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9),
+Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9),
beta_sigma(r10) (this continues until nr) :l
... :l
-Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3),
+Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3),
beta_sigma(r4), beta_sigma(r5) (for the e_1-e_2 interaction type) :l
:ule
-The next section contains a block for each interaction type for
+The next section contains a block for each interaction type for
beta_(pi,ij)(r_ij). Each block has nr entries with 5 entries per line.
-Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5)
+Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5)
(for the e_1-e_1 interaction type) :ulb,l
-Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9),
+Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9),
beta_pi(r10) (this continues until nr) :l
... :l
-Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4),
+Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4),
beta_pi(r5) (for the e_1-e_2 interaction type) :l
:ule
-The next section contains a block for each interaction type for the
-THETA_(S,ij)((THETA_(sigma,ij))^(1/2), f_(sigma,ij)). Each block has
+The next section contains a block for each interaction type for the
+THETA_(S,ij)((THETA_(sigma,ij))^(1/2), f_(sigma,ij)). Each block has
nBOt entries with 5 entries per line.
-Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
+Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type) :ulb,l
-Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8),
+Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8),
THETA_(S,ij)(r9), THETA_(S,ij)(r10) (this continues until nBOt) :l
... :l
-Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
+Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type) :l
:ule
@@ -245,7 +245,7 @@ The next section contains a block of N lines for e_1-e_N
Line 1: delta^mu (for e_1)
Line 2: delta^mu (for e_2 and repeats to e_N) :ul
-The last section contains more constants for e_i-e_j interactions with
+The last section contains more constants for e_i-e_j interactions with
i=0->N, j=i->N
Line 1: (A_ij)^(mu*nu) (for e1-e1)
@@ -262,15 +262,15 @@ assumes the angular functions have the formulation of ("Zhou"_#Zhou).
Line 1: # elements N :ul
-The first line is followed by N lines containing the atomic
+The first line is followed by N lines containing the atomic
number, mass, and element symbol of each element.
-Following the definition of the elements several global variables for
+Following the definition of the elements several global variables for
the tabulated functions are given.
-Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
+Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
into for function tables and MUST be a factor of 5; ntheta is the power of the
-power of the spline used to fit the angular function; nBOt is the number
+power of the spline used to fit the angular function; nBOt is the number
of divisions for the tabulated values of THETA_(S,ij) :ulb,l
Line 2: delta_1-delta_7 (if all are not used in the particular :l
formulation, set unused values to 0.0) :l
@@ -281,17 +281,17 @@ Following this N lines for e_1-e_N containing p_pi.
Line 3: p_pi (for e_1)
Line 4: p_pi (for e_2 and continues to e_N) :ul
-The next section contains several pair constants for the number of
+The next section contains several pair constants for the number of
interaction types e_i-e_j, with i=1->N, j=i->N
Line 1: r_cut (for e_1-e_1 interactions) :ulb,l
Line 2: c_sigma, a_sigma, c_pi, a_pi :l
Line 3: delta_sigma, delta_pi :l
-Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
+Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
the previous section but is interaction type dependent) :l
:ule
-The next section contains a line for each three body interaction type
+The next section contains a line for each three body interaction type
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
Line 1: g0, g1, g2... (These are coefficients for the angular spline
@@ -318,15 +318,15 @@ assumes the angular functions have the formulation of ("Zhou"_#Zhou).
Line 1: # elements N :ul
-The first two lines are followed by N lines containing the atomic
+The first two lines are followed by N lines containing the atomic
number, mass, and element symbol of each element.
-Following the definition of the elements several global variables for
+Following the definition of the elements several global variables for
the tabulated functions are given.
-Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
+Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
into for function tables and MUST be a factor of 5; ntheta is the number of
-divisions for the tabulated values of the g angular function; nBOt is the number
+divisions for the tabulated values of the g angular function; nBOt is the number
of divisions for the tabulated values of THETA_(S,ij) :ulb,l
Line 2: delta_1-delta_7 (if all are not used in the particular :l
formulation, set unused values to 0.0) :l
@@ -337,25 +337,25 @@ Following this N lines for e_1-e_N containing p_pi.
Line 3: p_pi (for e_1)
Line 4: p_pi (for e_2 and continues to e_N) :ul
-The next section contains several pair constants for the number of
+The next section contains several pair constants for the number of
interaction types e_i-e_j, with i=1->N, j=i->N
Line 1: r_cut (for e_1-e_1 interactions) :ulb,l
Line 2: c_sigma, a_sigma, c_pi, a_pi :l
Line 3: delta_sigma, delta_pi :l
-Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
+Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
the previous section but is interaction type dependent) :l
:ule
-The next section contains a line for each three body interaction type
+The next section contains a line for each three body interaction type
e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
interaction type) :ulb,l
-Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues
+Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues
until ntheta) :l
... :l
-Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the
+Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the
e_1-e_1-e_2 interaction type) :l
:ule
@@ -381,18 +381,18 @@ This pair style can only be used via the {pair} keyword of the
[Restrictions:]
-These pair styles are part of the MANYBODY package. They are only
-enabled if LAMMPS was built with that package (which it is by default).
-See the "Making LAMMPS"_Section_start.html#start_3 section for more
+These pair styles are part of the MANYBODY package. They are only
+enabled if LAMMPS was built with that package (which it is by default).
+See the "Making LAMMPS"_Section_start.html#start_3 section for more
info.
-These pair potentials require the "newtion"_newton.html setting to be
+These pair potentials require the "newtion"_newton.html setting to be
"on" for pair interactions.
-The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the
-potentials directory) are parameterized for metal "units"_units.html.
-You can use the BOP potential with any LAMMPS units, but you would need
-to create your own BOP potential file with coefficients listed in the
+The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the
+potentials directory) are parameterized for metal "units"_units.html.
+You can use the BOP potential with any LAMMPS units, but you would need
+to create your own BOP potential file with coefficients listed in the
appropriate units if your simulation does not use "metal" units.
[Related commands:]
@@ -406,23 +406,23 @@ non-tabulated potential file, a_0 is non-zero.
:line
:link(Pettifor_1)
-[(Pettifor_1)] D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 59, 8487
+[(Pettifor_1)] D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 59, 8487
(1999).
:link(Pettifor_2)
-[(Pettifor_2)] D.G. Pettifor and I.I. Oleinik, Phys. Rev. Lett., 84,
+[(Pettifor_2)] D.G. Pettifor and I.I. Oleinik, Phys. Rev. Lett., 84,
4124 (2000).
:link(Pettifor_3)
-[(Pettifor_3)] D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 65, 172103
+[(Pettifor_3)] D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 65, 172103
(2002).
:link(Murdick)
-[(Murdick)] D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R.
+[(Murdick)] D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R.
Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).
:link(Ward)
-[(Ward)] D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A.
+[(Ward)] D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A.
Zimmerman, Phys. Rev. B, 85,115206 (2012).
:link(Zhou)
diff --git a/doc/src/pair_comb.txt b/doc/src/pair_comb.txt
index 7f073204fc9443445fc5c0419c15be5df21e7674..0e252e548131cba63db6fff1de55e0e1c8fc212c 100644
--- a/doc/src/pair_comb.txt
+++ b/doc/src/pair_comb.txt
@@ -37,15 +37,15 @@ in "(COMB)"_#COMB and "(COMB3)"_#COMB3. Briefly, the total energy
:c,image(Eqs/pair_comb1.jpg)
-where {E<sub>i</sub><sup>self</sup>} is the self-energy of atom {i}
+where {E<sub>i</sub><sup>self</sup>} is the self-energy of atom {i}
(including atomic ionization energies and electron affinities),
-{E<sub>ij</sub><sup>short</sup>} is the bond-order potential between
+{E<sub>ij</sub><sup>short</sup>} is the bond-order potential between
atoms {i} and {j},
{E<sub>ij</sub><sup>Coul</sup>} is the Coulomb interactions,
-{E<sup>polar</sup>} is the polarization term for organic systems
-(style {comb3} only),
-{E<sup>vdW</sup>} is the van der Waals energy (style {comb3} only),
-{E<sup>barr</sup>} is a charge barrier function, and
+{E<sup>polar</sup>} is the polarization term for organic systems
+(style {comb3} only),
+{E<sup>vdW</sup>} is the van der Waals energy (style {comb3} only),
+{E<sup>barr</sup>} is a charge barrier function, and
{E<sup>corr</sup>} are angular correction terms.
The COMB potentials (styles {comb} and {comb3}) are variable charge
@@ -162,7 +162,7 @@ the "Making LAMMPS"_Section_start.html#start_3 section for more info.
These pair styles requires the "newton"_newton.html setting to be "on"
for pair interactions.
-The COMB potentials in the {ffield.comb} and {ffield.comb3} files provided
+The COMB potentials in the {ffield.comb} and {ffield.comb3} files provided
with LAMMPS (see the potentials directory) are parameterized for metal
"units"_units.html. You can use the COMB potential with any LAMMPS
units, but you would need to create your own COMB potential file with
@@ -171,7 +171,7 @@ doesn't use "metal" units.
[Related commands:]
-"pair_style"_pair_style.html, "pair_coeff"_pair_coeff.html,
+"pair_style"_pair_style.html, "pair_coeff"_pair_coeff.html,
"fix qeq/comb"_fix_qeq_comb.html
[Default:] none
@@ -179,12 +179,12 @@ doesn't use "metal" units.
:line
:link(COMB)
-[(COMB)] T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, and
+[(COMB)] T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, and
S. R. Phillpot, Phys. Rev. B 81, 125328 (2010)
:link(COMB3)
-[(COMB3)] T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek,
-Y. Li, Z. Lu, S. R. Phillpot, and S. B. Sinnott, Mat. Sci. & Eng: R 74,
+[(COMB3)] T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek,
+Y. Li, Z. Lu, S. R. Phillpot, and S. B. Sinnott, Mat. Sci. & Eng: R 74,
255-279 (2013).
:link(Rick)
diff --git a/doc/src/pair_coul.txt b/doc/src/pair_coul.txt
index c7f0b97df9ea1f347bf5dec58bbf786ebf34fc42..9b6fcce49791fbd04cc43db5fa43e92e3bc995a8 100644
--- a/doc/src/pair_coul.txt
+++ b/doc/src/pair_coul.txt
@@ -41,14 +41,14 @@ pair_style coul/debye kappa cutoff
pair_style coul/dsf alpha cutoff
pair_style coul/long cutoff
pair_style coul/long/cs cutoff
-pair_style coul/long/gpu cutoff
+pair_style coul/long/gpu cutoff
pair_style coul/wolf alpha cutoff
pair_style coul/streitz cutoff keyword alpha
pair_style tip4p/cut otype htype btype atype qdist cutoff
pair_style tip4p/long otype htype btype atype qdist cutoff :pre
cutoff = global cutoff for Coulombic interactions
-kappa = Debye length (inverse distance units)
+kappa = Debye length (inverse distance units)
alpha = damping parameter (inverse distance units) :ul
[Examples:]
@@ -108,7 +108,7 @@ mimic the screening effect of a polar solvent.
:line
-Style {coul/dsf} computes Coulombic interactions via the damped
+Style {coul/dsf} computes Coulombic interactions via the damped
shifted force model described in "Fennell"_#Fennell, given by:
:c,image(Eqs/pair_coul_dsf.jpg)
@@ -331,7 +331,7 @@ hybrid/overlay"_pair_hybrid.html, "kspace_style"_kspace_style.html
Phys, 110, 8254 (1999).
:link(Fennell)
-[(Fennell)] C. J. Fennell, J. D. Gezelter, J Chem Phys, 124,
+[(Fennell)] C. J. Fennell, J. D. Gezelter, J Chem Phys, 124,
234104 (2006).
:link(Streitz)
diff --git a/doc/src/pair_coul_diel.txt b/doc/src/pair_coul_diel.txt
index 681d6c554ef265cdc8d9460c044e54c4ef41807d..498e1873df0d57d7c6c87c6cf8880cf4f3596b9e 100644
--- a/doc/src/pair_coul_diel.txt
+++ b/doc/src/pair_coul_diel.txt
@@ -25,7 +25,7 @@ pair_coeff 1 4 78. 1.375 0.112 :pre
Style {coul/diel} computes a Coulomb correction for implict solvent
ion interactions in which the dielectric perimittivity is distance dependent.
-The dielectric permittivity epsilon_D(r) connects to limiting regimes:
+The dielectric permittivity epsilon_D(r) connects to limiting regimes:
One limit is defined by a small dielectric permittivity (close to vacuum)
at or close to contact seperation between the ions. At larger separations
the dielectric permittivity reaches a bulk value used in the regular Coulomb
@@ -38,18 +38,18 @@ in the Coulomb correction term for small ion separations as follows
where r_me is the inflection point of epsilon_D(r) and sigma_e is a slope
defining length scale. C is the same Coulomb conversion factor as in the
pair_styles coul/cut, coul/long, and coul/debye. In this way the Coulomb
-interaction between ions is corrected at small distances r. The lower
-limit of epsilon_D(r->0)=5.2 due to dielectric saturation "(Stiles)"_#Stiles
-while the Coulomb interaction reaches its bulk limit by setting
-epsilon_D(r->\infty)=epsilon, the bulk value of the solvent which is 78
-for water at 298K.
-
-Examples of the use of this type of Coulomb interaction include implicit
-solvent simulations of salt ions
+interaction between ions is corrected at small distances r. The lower
+limit of epsilon_D(r->0)=5.2 due to dielectric saturation "(Stiles)"_#Stiles
+while the Coulomb interaction reaches its bulk limit by setting
+epsilon_D(r->\infty)=epsilon, the bulk value of the solvent which is 78
+for water at 298K.
+
+Examples of the use of this type of Coulomb interaction include implicit
+solvent simulations of salt ions
"(Lenart)"_#Lenart and of ionic surfactants "(Jusufi)"_#Jusufi.
Note that this potential is only reasonable for implicit solvent simulations
and in combiantion with coul/cut or coul/long. It is also usually combined
-with gauss/cut, see "(Lenart)"_#Lenart or "(Jusufi)"_#Jusufi.
+with gauss/cut, see "(Lenart)"_#Lenart or "(Jusufi)"_#Jusufi.
The following coefficients must be defined for each pair of atom
types via the "pair_coeff"_pair_coeff.html command as in the example
@@ -67,7 +67,7 @@ The global cutoff (r_c) specified in the pair_style command is used.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
-This pair style does not support parameter mixing. Coefficients must be given explicitly for each type of particle pairs.
+This pair style does not support parameter mixing. Coefficients must be given explicitly for each type of particle pairs.
This pair style supports the "pair_modify"_pair_modify.html shift
option for the energy of the Gauss-potential portion of the pair
diff --git a/doc/src/pair_cs.txt b/doc/src/pair_cs.txt
index 5351e2f852c99bb453b0bb40f18fc53d2136b7c9..b5fcfdc39c63a31586a3e3098d4f6376d74afa47 100644
--- a/doc/src/pair_cs.txt
+++ b/doc/src/pair_cs.txt
@@ -61,7 +61,7 @@ pair is treated, as follows
where C is an energy-conversion constant, Qi and Qj are the charges on
the core and shell, epsilon is the dielectric constant and r_min is the
-minimal distance.
+minimal distance.
[Restrictions:]
@@ -71,7 +71,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:]
-"pair_coeff"_pair_coeff.html, "pair_style born"_pair_born.html,
+"pair_coeff"_pair_coeff.html, "pair_style born"_pair_born.html,
"pair_style buck"_pair_buck.html
[Default:] none
diff --git a/doc/src/pair_dipole.txt b/doc/src/pair_dipole.txt
index c72eb9e17df5a9d7f4ad168fe8653647a0f4e3a7..bcf482cda56efc2092b58da2e5f6ef4d6675d51c 100755
--- a/doc/src/pair_dipole.txt
+++ b/doc/src/pair_dipole.txt
@@ -36,20 +36,20 @@ flag_coul = {long} or {off} :l
[Examples:]
pair_style lj/cut/dipole/cut 10.0
-pair_coeff * * 1.0 1.0
+pair_coeff * * 1.0 1.0
pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
pair_style lj/sf/dipole/sf 9.0
-pair_coeff * * 1.0 1.0
+pair_coeff * * 1.0 1.0
pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5
pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
pair_style lj/cut/dipole/long 10.0
-pair_coeff * * 1.0 1.0
+pair_coeff * * 1.0 1.0
pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
pair_style lj/long/dipole/long long long 3.5 10.0
-pair_coeff * * 1.0 1.0
+pair_coeff * * 1.0 1.0
pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
[Description:]
@@ -210,7 +210,7 @@ is an energy value mixed like a LJ epsilon. D1 and d2 are distance
values and are mixed like sigma. The default mix value is
{geometric}. See the "pair_modify" command for details.
-This pair style does not support the "pair_modify"_pair_modify.html
+This pair style does not support the "pair_modify"_pair_modify.html
shift option for the energy of the Lennard-Jones portion of the pair
interaction; such energy goes to zero at the cutoff by construction.
diff --git a/doc/src/pair_dsmc.txt b/doc/src/pair_dsmc.txt
index 8c891c6d2b1884ad6dc19fd2744dcc17799d0eb0..9e24100ab7cf4ce5d6676060370e75e3ef172aa1 100644
--- a/doc/src/pair_dsmc.txt
+++ b/doc/src/pair_dsmc.txt
@@ -12,8 +12,8 @@ pair_style dsmc command :h3
pair_style dsmc max_cell_size seed weighting Tref Nrecompute Nsample :pre
-max_cell_size = global maximum cell size for DSMC interactions (distance units)
-seed = random # seed (positive integer)
+max_cell_size = global maximum cell size for DSMC interactions (distance units)
+seed = random # seed (positive integer)
weighting = macroparticle weighting
Tref = reference temperature (temperature units)
Nrecompute = recompute v*sigma_max every this many timesteps (timesteps)
@@ -86,10 +86,10 @@ created. The output statistics for a simulation run should indicate
there are no ghost particles or neighbors.
In order to get correct DSMC collision statistics, users should
-specify a Gaussian velocity distribution when populating the
+specify a Gaussian velocity distribution when populating the
simulation domain. Note that the default velocity distribution is
uniform, which will not give good DSMC collision rates. Specify
-"dist gaussian" when using the "velocity"_velocity.html command
+"dist gaussian" when using the "velocity"_velocity.html command
as in the following:
velocity all create 594.6 87287 loop geom dist gaussian :pre
diff --git a/doc/src/pair_eam.txt b/doc/src/pair_eam.txt
index 6f56d92902b3ab5299986aa69f1dfea44f231b61..9042f21ec15086cbf39c74090ab83a28f89eda43 100644
--- a/doc/src/pair_eam.txt
+++ b/doc/src/pair_eam.txt
@@ -433,11 +433,11 @@ section for more info.
[(Ackland1)] Ackland, Condensed Matter (2005).
:link(Ackland2)
-[(Ackland2)] Ackland, Mendelev, Srolovitz, Han and Barashev, Journal
+[(Ackland2)] Ackland, Mendelev, Srolovitz, Han and Barashev, Journal
of Physics: Condensed Matter, 16, S2629 (2004).
:link(Daw)
-[(Daw)] Daw, Baskes, Phys Rev Lett, 50, 1285 (1983).
+[(Daw)] Daw, Baskes, Phys Rev Lett, 50, 1285 (1983).
Daw, Baskes, Phys Rev B, 29, 6443 (1984).
:link(Finnis)
diff --git a/doc/src/pair_edip.txt b/doc/src/pair_edip.txt
index 46b6bf25023695f4bea47da1775ccc9238b636bb..6881b53434ade79ae66be068398a823d349f02cf 100644
--- a/doc/src/pair_edip.txt
+++ b/doc/src/pair_edip.txt
@@ -77,7 +77,7 @@ u3
u4 :ul
The A, B, beta, sigma parameters are used only for two-body interactions.
-The eta, gamma, lambda, mu, Q0 and all u1 to u4 parameters are used only
+The eta, gamma, lambda, mu, Q0 and all u1 to u4 parameters are used only
for three-body interactions. The alpha and cutoffC parameters are used
for the coordination environment function only.
@@ -93,9 +93,9 @@ specify EDIP parameters for all permutations of the two elements
interacting in three-body configurations. Thus for 3 elements, 27
entries would be required, etc.
-At the moment, only a single element parametrization is
-implemented. However, the author is not aware of other
-multi-element EDIP parametrizations. If you know any and
+At the moment, only a single element parametrization is
+implemented. However, the author is not aware of other
+multi-element EDIP parametrizations. If you know any and
you are interest in that, please contact the author of
the EDIP package.
@@ -149,7 +149,7 @@ section for more info on packages.
This pair style requires the "newton"_newton.html setting to be "on"
for pair interactions.
-The EDIP potential files provided with LAMMPS (see the potentials directory)
+The EDIP potential files provided with LAMMPS (see the potentials directory)
are parameterized for metal "units"_units.html.
You can use the SW potential with any LAMMPS units, but you would need
to create your own EDIP potential file with coefficients listed in the
diff --git a/doc/src/pair_eff.txt b/doc/src/pair_eff.txt
index ff9ace60ca3b0eb149fb8fb9456c35b8e5634215..6be8cdc785d6801702ff1392b4604321e28ef92e 100644
--- a/doc/src/pair_eff.txt
+++ b/doc/src/pair_eff.txt
@@ -21,7 +21,7 @@ keyword = {limit/eradius} or {pressure/evirials} or {ecp}
type = LAMMPS atom type (1 to Ntypes)
element = element symbol (e.g. H, Si) :pre
:ule
-
+
[Examples:]
pair_style eff/cut 39.7
@@ -30,7 +30,7 @@ pair_style eff/cut 40.0 limit/eradius pressure/evirials
pair_style eff/cut 40.0 ecp 1 Si 3 C
pair_coeff * *
pair_coeff 2 2 20.0
-pair_coeff 1 s 0.320852 2.283269 0.814857
+pair_coeff 1 s 0.320852 2.283269 0.814857
pair_coeff 3 p 22.721015 0.728733 1.103199 17.695345 6.693621 :pre
[Description:]
diff --git a/doc/src/pair_exp6_rx.txt b/doc/src/pair_exp6_rx.txt
index d9e91cd97bf5d94379af4df954908707b0158e8a..7b22dccc4fb49448d9136f0df3411ca0c2957ac3 100644
--- a/doc/src/pair_exp6_rx.txt
+++ b/doc/src/pair_exp6_rx.txt
@@ -107,7 +107,7 @@ This style does not support the pair_modify tail option for adding long-range
tail corrections to energy and pressure for the A,C terms in the
pair interaction.
-[Restrictions:]
+[Restrictions:]
This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the "Making
diff --git a/doc/src/pair_gauss.txt b/doc/src/pair_gauss.txt
index 7cb2d0aeae31773342709de45cb487bd7c7556c4..32fc5f6149e60fd8ffbe1219eb63b1902af1ffea 100644
--- a/doc/src/pair_gauss.txt
+++ b/doc/src/pair_gauss.txt
@@ -12,16 +12,16 @@ pair_style gauss/omp command :h3
pair_style gauss/cut command :h3
pair_style gauss/cut/omp command :h3
-[Syntax:]
+[Syntax:]
pair_style gauss cutoff
pair_style gauss/cut cutoff :pre
cutoff = global cutoff for Gauss interactions (distance units) :ul
-[Examples:]
+[Examples:]
-pair_style gauss 12.0
+pair_style gauss 12.0
pair_coeff * * 1.0 0.9
pair_coeff 1 4 1.0 0.9 10.0 :pre
@@ -29,7 +29,7 @@ pair_style gauss/cut 3.5
pair_coeff 1 4 0.2805 1.45 0.112 :pre
-[Description:]
+[Description:]
Style {gauss} computes a tethering potential of the form
@@ -45,13 +45,13 @@ or in the data file or restart files read by the
commands:
A (energy units)
-B (1/distance^2 units)
-cutoff (distance units) :ul
+B (1/distance^2 units)
+cutoff (distance units) :ul
The last coefficient is optional. If not specified, the global cutoff
is used.
-Style {gauss/cut} computes a generalized Gaussian interaction potential
+Style {gauss/cut} computes a generalized Gaussian interaction potential
between pairs of particles:
:c,image(Eqs/pair_gauss_cut.jpg)
@@ -150,7 +150,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
[Related commands:]
-"pair_coeff"_pair_coeff.html,
+"pair_coeff"_pair_coeff.html,
"pair_style coul/diel"_pair_coul_diel.html
[Default:] none
diff --git a/doc/src/pair_gayberne.txt b/doc/src/pair_gayberne.txt
index e60ca7818200c00765a7f0d2c490abdd652e6439..b6171ef93ec33a912ff67f3387b53b9b3650f77b 100755
--- a/doc/src/pair_gayberne.txt
+++ b/doc/src/pair_gayberne.txt
@@ -88,7 +88,7 @@ minimum of the 3 shape diameters of the particles involved in an I,I
interaction, though this is not required. Note that this is a
different meaning for {sigma} than the "pair_style
resquared"_pair_resquared.html potential uses.
-
+
The epsilon_i and epsilon_j coefficients are actually defined for atom
types, not for pairs of atom types. Thus, in a series of pair_coeff
commands, they only need to be specified once for each atom type.
diff --git a/doc/src/pair_gromacs.txt b/doc/src/pair_gromacs.txt
index fef62397cfdfcc456f646481a8c12eda221042f2..3aca8c3cd3ee1b85a57a90400e67d0e50cbff110 100644
--- a/doc/src/pair_gromacs.txt
+++ b/doc/src/pair_gromacs.txt
@@ -36,7 +36,7 @@ pair_coeff * * 100.0 2.0 :pre
[Description:]
-The {lj/gromacs} styles compute shifted LJ and Coulombic interactions
+The {lj/gromacs} styles compute shifted LJ and Coulombic interactions
with an additional switching function S(r) that ramps the energy and force
smoothly to zero between an inner and outer cutoff. It is a commonly
used potential in the "GROMACS"_http://www.gromacs.org MD code and for
@@ -44,18 +44,18 @@ the coarse-grained models of "(Marrink)"_#Marrink.
:c,image(Eqs/pair_gromacs.jpg)
-r1 is the inner cutoff; rc is the outer cutoff. The coefficients A, B,
-and C are computed by LAMMPS to perform the shifting and smoothing.
+r1 is the inner cutoff; rc is the outer cutoff. The coefficients A, B,
+and C are computed by LAMMPS to perform the shifting and smoothing.
The function
S(r) is actually applied once to each term of the LJ formula and once
to the Coulombic formula, so there are 2 or 3 sets of A,B,C coefficients
depending on which pair_style is used. The boundary conditions
applied to the smoothing function are as follows: S'(r1) = S''(r1) = 0,
-S(rc) = -E(rc), S'(rc) = -E'(rc), and S''(rc) = -E''(rc),
+S(rc) = -E(rc), S'(rc) = -E'(rc), and S''(rc) = -E''(rc),
where E(r) is the corresponding term
in the LJ or Coulombic potential energy function.
-Single and double primes denote first and second
-derivatives with respect to r, respectively.
+Single and double primes denote first and second
+derivatives with respect to r, respectively.
The inner and outer cutoff for the LJ and Coulombic terms can be the
same or different depending on whether 2 or 4 arguments are used in
diff --git a/doc/src/pair_hbond_dreiding.txt b/doc/src/pair_hbond_dreiding.txt
index 52e21d43c36994201394c43655ee8d2c14710aea..caaa715a7bd542a5c7f7e1eafb28e2bf38fe2b98 100644
--- a/doc/src/pair_hbond_dreiding.txt
+++ b/doc/src/pair_hbond_dreiding.txt
@@ -15,7 +15,7 @@ pair_style hbond/dreiding/morse/omp command :h3
pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutof :pre
-style = {hbond/dreiding/lj} or {hbond/dreiding/morse}
+style = {hbond/dreiding/lj} or {hbond/dreiding/morse}
n = cosine angle periodicity
inner_distance_cutoff = global inner cutoff for Donor-Acceptor interactions (distance units)
outer_distance_cutoff = global cutoff for Donor-Acceptor interactions (distance units)
@@ -100,7 +100,7 @@ NOTE: Unlike other pair styles and their associated
pair_coeff settings for all possible I,J type pairs. Only I,J type
pairs for atoms which act as joint donors/acceptors need to be
specified; all other type pairs are assumed to be inactive.
-
+
NOTE: A "pair_coeff"_pair_coeff.html command can be speficied multiple
times for the same donor/acceptor type pair. This enables multiple
hydrogen types to be assigned to the same donor/acceptor type pair.
diff --git a/doc/src/pair_hybrid.txt b/doc/src/pair_hybrid.txt
index 9eefcefd00ffc09b129daa7df4d6c006f22b869c..dd72ab6ebe0a487b0e75d029d13c2c24cdb9dfc6 100644
--- a/doc/src/pair_hybrid.txt
+++ b/doc/src/pair_hybrid.txt
@@ -104,7 +104,7 @@ following commands would model the Si atoms with Tersoff, the C atoms
with Tersoff, and the cross-interactions with Lennard-Jones:
pair_style hybrid lj/cut 2.5 tersoff tersoff
-pair_coeff * * tersoff 1 Si.tersoff Si NULL
+pair_coeff * * tersoff 1 Si.tersoff Si NULL
pair_coeff * * tersoff 2 C.tersoff NULL C
pair_coeff 1 2 lj/cut 1.0 1.5 :pre
diff --git a/doc/src/pair_line_lj.txt b/doc/src/pair_line_lj.txt
index 85bb3664fa12f033f89937867b8af90cf8929a45..6a72e296a6e7671cc39e5b59df115a0f311dfca1 100644
--- a/doc/src/pair_line_lj.txt
+++ b/doc/src/pair_line_lj.txt
@@ -17,7 +17,7 @@ cutoff = global cutoff for interactions (distance units)
[Examples:]
pair_style line/lj 3.0
-pair_coeff * * 1.0 1.0 1.0 0.8 1.12
+pair_coeff * * 1.0 1.0 1.0 0.8 1.12
pair_coeff 1 2 1.0 2.0 1.0 1.5 1.12 5.0
pair_coeff 1 2 1.0 0.0 1.0 1.0 2.5 :pre
diff --git a/doc/src/pair_list.txt b/doc/src/pair_list.txt
index c000ed15cdeac67c407e0161b9bfb89ee7825a1e..653e8b0c2d1635c4d10a43889af4b5bd5e99767d 100644
--- a/doc/src/pair_list.txt
+++ b/doc/src/pair_list.txt
@@ -8,15 +8,15 @@
pair_style list command :h3
-[Syntax:]
+[Syntax:]
pair_style list listfile cutoff keyword :pre
listfile = name of file with list of pairwise interactions
-cutoff = global cutoff (distance units)
+cutoff = global cutoff (distance units)
keyword = optional flag {nocheck} or {check} (default is {check}) :ul
-[Examples:]
+[Examples:]
pair_style list restraints.txt 200.0
pair_coeff * * :pre
@@ -25,7 +25,7 @@ pair_style hybrid/overlay lj/cut 1.1225 list pair_list.txt 300.0
pair_coeff * * lj/cut 1.0 1.0
pair_coeff 3* 3* list :pre
-[Description:]
+[Description:]
Style {list} computes interactions between explicitly listed pairs of
atoms with the option to select functional form and parameters for
@@ -61,7 +61,7 @@ Here is an example file:
# this is a comment :pre
15 259 lj126 1.0 1.0 50.0
-15 603 morse 10.0 1.2 2.0 10.0 # and another comment
+15 603 morse 10.0 1.2 2.0 10.0 # and another comment
18 470 harmonic 50.0 1.2 5.0 :pre
The style {lj126} computes pairwise interactions with the formula
@@ -92,7 +92,7 @@ and the coefficients:
K (energy units)
r0 (distance units) :ul
-Note that the usual 1/2 factor is included in K.
+Note that the usual 1/2 factor is included in K.
:line
diff --git a/doc/src/pair_lj.txt b/doc/src/pair_lj.txt
index 4ae2bb3d99a5a96a4c48626f719ec4506ffb18fe..e2af7eaeeb8c3838645729f62bc8a4aa486cade4 100644
--- a/doc/src/pair_lj.txt
+++ b/doc/src/pair_lj.txt
@@ -148,7 +148,7 @@ to the Coulombic term, given by
where kappa is the inverse of the Debye length. This potential is
another way to mimic the screening effect of a polar solvent.
-Style {lj/cut/coul/dsf} computes the Coulombic term via the damped
+Style {lj/cut/coul/dsf} computes the Coulombic term via the damped
shifted force model described in "Fennell"_#Fennell, given by:
:c,image(Eqs/pair_coul_dsf.jpg)
@@ -316,5 +316,5 @@ installed by default.
Phys, 79, 926 (1983).
:link(Fennell)
-[(Fennell)] C. J. Fennell, J. D. Gezelter, J Chem Phys, 124,
+[(Fennell)] C. J. Fennell, J. D. Gezelter, J Chem Phys, 124,
234104 (2006).
diff --git a/doc/src/pair_lj_cubic.txt b/doc/src/pair_lj_cubic.txt
index 30e98fa3c1a7301b623c32f41a21244a7c96bbaa..e768ac4fba867a0b39ccb033f24ed787cc3a5015 100644
--- a/doc/src/pair_lj_cubic.txt
+++ b/doc/src/pair_lj_cubic.txt
@@ -32,12 +32,12 @@ force go to zero at the cutoff distance. Outside the cutoff distance
the energy and force are zero.
:c,image(Eqs/pair_lj_cubic.jpg)
-
+
The location of the inflection point rs is defined
-by the LJ diameter, rs/sigma = (26/7)^1/6. The cutoff distance
-is defined by rc/rs = 67/48 or rc/sigma = 1.737....
-The analytic expression for the
-the cubic coefficient
+by the LJ diameter, rs/sigma = (26/7)^1/6. The cutoff distance
+is defined by rc/rs = 67/48 or rc/sigma = 1.737....
+The analytic expression for the
+the cubic coefficient
A3*rmin^3/epsilon = 27.93... is given in the paper by
Holian and Ravelo "(Holian)"_#Holian.
@@ -91,7 +91,7 @@ The default mix value is {geometric}. See the "pair_modify" command
for details.
The lj/cubic pair style does not support the
-"pair_modify"_pair_modify.html shift option,
+"pair_modify"_pair_modify.html shift option,
since pair interaction is already smoothed to 0.0 at the
cutoff.
diff --git a/doc/src/pair_lj_smooth.txt b/doc/src/pair_lj_smooth.txt
index edec8bcf459ef1453e721f9795068988fe2e0a52..0cb0a998fe69edf0b6e6408933b0574d1e7579f2 100644
--- a/doc/src/pair_lj_smooth.txt
+++ b/doc/src/pair_lj_smooth.txt
@@ -31,7 +31,7 @@ applied between the inner and outer cutoff.
The polynomial coefficients C1, C2, C3, C4 are computed by LAMMPS to
cause the force to vary smoothly from the inner cutoff Rin to the
-outer cutoff Rc.
+outer cutoff Rc.
At the inner cutoff the force and its 1st derivative
will match the unsmoothed LJ formula. At the outer cutoff the force
diff --git a/doc/src/pair_lj_smooth_linear.txt b/doc/src/pair_lj_smooth_linear.txt
index 7ad72b38cb58eb7356b74801de73d46788e6bdc6..8b9b9aa5faaa66f1aaad1fbad1fd99bdc4c7207b 100644
--- a/doc/src/pair_lj_smooth_linear.txt
+++ b/doc/src/pair_lj_smooth_linear.txt
@@ -15,7 +15,7 @@ pair_style lj/smooth/linear Rc :pre
Rc = cutoff for lj/smooth/linear interactions (distance units) :ul
-[Examples:]
+[Examples:]
pair_style lj/smooth/linear 5.456108274435118
pair_coeff * * 0.7242785984051078 2.598146797350056
diff --git a/doc/src/pair_lubricateU.txt b/doc/src/pair_lubricateU.txt
index ef397e103d2c277a1a8ec3cd0a652bbd3bbdd615..fb1ce8d89bd69fe8d334efc31eb81a9375832023 100644
--- a/doc/src/pair_lubricateU.txt
+++ b/doc/src/pair_lubricateU.txt
@@ -193,7 +193,7 @@ Only spherical monodisperse particles are allowed for pair_style
lubricateU.
Only spherical particles are allowed for pair_style lubricateU/poly.
-
+
For sheared suspensions, it is assumed that the shearing is done in
the xy plane, with x being the velocity direction and y being the
velocity-gradient direction. In this case, one must use "fix
diff --git a/doc/src/pair_meam.txt b/doc/src/pair_meam.txt
index 13190b6cb24c8f411bab09c692c70ef7779baf48..a6e26e7cb7691df5521254a2f40c38c846c0d5a1 100644
--- a/doc/src/pair_meam.txt
+++ b/doc/src/pair_meam.txt
@@ -142,7 +142,7 @@ density; options are
0 => G = sqrt(1+Gamma)
1 => G = exp(Gamma/2)
- 2 => not implemented
+ 2 => not implemented
3 => G = 2/(1+exp(-Gamma))
4 => G = sqrt(1+Gamma)
-5 => G = +-sqrt(abs(1+Gamma)) :pre
@@ -178,32 +178,32 @@ alpha(I,J) = alpha parameter for pair potential between I and J (can
be computed from bulk modulus of reference structure
re(I,J) = equilibrium distance between I and J in the reference
structure
-Cmax(I,J,K) = Cmax screening parameter when I-J pair is screened
+Cmax(I,J,K) = Cmax screening parameter when I-J pair is screened
by K (I<=J); default = 2.8
-Cmin(I,J,K) = Cmin screening parameter when I-J pair is screened
+Cmin(I,J,K) = Cmin screening parameter when I-J pair is screened
by K (I<=J); default = 2.0
lattce(I,J) = lattice structure of I-J reference structure:
dia = diamond (interlaced fcc for alloy)
fcc = face centered cubic
bcc = body centered cubic
- dim = dimer
+ dim = dimer
b1 = rock salt (NaCl structure)
hcp = hexagonal close-packed
c11 = MoSi2 structure
l12 = Cu3Au structure (lower case L, followed by 12)
b2 = CsCl structure (interpenetrating simple cubic)
nn2(I,J) = turn on second-nearest neighbor MEAM formulation for
- I-J pair (see for example "(Lee)"_#Lee).
+ I-J pair (see for example "(Lee)"_#Lee).
0 = second-nearest neighbor formulation off
1 = second-nearest neighbor formulation on
default = 0
attrac(I,J) = additional cubic attraction term in Rose energy I-J pair potential
- default = 0
+ default = 0
repuls(I,J) = additional cubic repulsive term in Rose energy I-J pair potential
- default = 0
-zbl(I,J) = blend the MEAM I-J pair potential with the ZBL potential for small
- atom separations "(ZBL)"_#ZBL
- default = 1
+ default = 0
+zbl(I,J) = blend the MEAM I-J pair potential with the ZBL potential for small
+ atom separations "(ZBL)"_#ZBL
+ default = 1
gsmooth_factor = factor determining the length of the G-function smoothing
region; only significant for ibar=0 or ibar=4.
99.0 = short smoothing region, sharp step
@@ -213,7 +213,7 @@ augt1 = integer flag for whether to augment t1 parameter by
3/5*t3 to account for old vs. new meam formulations;
0 = don't augment t1
1 = augment t1
- default = 1
+ default = 1
ialloy = integer flag to use alternative averaging rule for t parameters,
for comparison with the DYNAMO MEAM code
0 = standard averaging (matches ialloy=0 in DYNAMO)
@@ -225,8 +225,8 @@ mixture_ref_t = integer flag to use mixture average of t to compute the backgr
(see description and warning elsewhere in this doc page)
0 = do not use mixture averaging for t in the reference density
1 = use mixture averaging for t in the reference density
- default = 0
-erose_form = integer value to select the form of the Rose energy function
+ default = 0
+erose_form = integer value to select the form of the Rose energy function
(see description below).
default = 0
emb_lin_neg = integer value to select embedding function for negative densities
@@ -288,14 +288,14 @@ the reference state as a function of interatomic spacing. The form of
this function is:
astar = alpha * (r/re - 1.d0)
-if erose_form = 0: erose = -Ec*(1+astar+a3*(astar**3)/(r/re))*exp(-astar)
+if erose_form = 0: erose = -Ec*(1+astar+a3*(astar**3)/(r/re))*exp(-astar)
if erose_form = 1: erose = -Ec*(1+astar+(-attrac+repuls/r)*(astar**3))*exp(-astar)
if erose_form = 2: erose = -Ec*(1 +astar + a3*(astar**3))*exp(-astar)
a3 = repuls, astar < 0
a3 = attrac, astar >= 0 :pre
-Most published MEAM parameter sets use the default values attrac=repulse=0.
-Setting repuls=attrac=delta corresponds to the form used in several
+Most published MEAM parameter sets use the default values attrac=repulse=0.
+Setting repuls=attrac=delta corresponds to the form used in several
recent published MEAM parameter sets, such as "(Valone)"_#Valone
NOTE: The default form of the erose expression in LAMMPS was corrected
diff --git a/doc/src/pair_meam_sw_spline.txt b/doc/src/pair_meam_sw_spline.txt
index babbfa7f059aa25c509d4c52f7e2df9a503ee491..fa80854ed8b044fadce9b775654c09d9f50eb820 100644
--- a/doc/src/pair_meam_sw_spline.txt
+++ b/doc/src/pair_meam_sw_spline.txt
@@ -31,8 +31,8 @@ is given by
:c,image(Eqs/pair_meam_sw_spline.jpg)
-where rho_I is the density at atom I, theta_JIK is the angle between
-atoms J, I, and K centered on atom I. The seven functions
+where rho_I is the density at atom I, theta_JIK is the angle between
+atoms J, I, and K centered on atom I. The seven functions
Phi, F, G, U, rho, f, and g are represented by cubic splines.
The cutoffs and the coefficients for these spline functions are listed
@@ -89,7 +89,7 @@ in the examples/USER/misc/meam_sw_spline directory.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
-The pair style does not support multiple element types or mixing.
+The pair style does not support multiple element types or mixing.
It has been designed for pure elements only.
This pair style does not support the "pair_modify"_pair_modify.html
@@ -131,7 +131,7 @@ Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000).
[(Stillinger)] Stillinger, Weber, Phys. Rev. B 31, 5262 (1985).
:link(Nicklas)
-[(Nicklas)]
+[(Nicklas)]
The spline-based MEAM+SW format was first devised and used to develop
potentials for bcc transition metals by Jeremy Nicklas, Michael Fellinger,
and Hyoungki Park at The Ohio State University.
diff --git a/doc/src/pair_mgpt.txt b/doc/src/pair_mgpt.txt
index 6703b5ab039d64e3cd9ef74fda9507024e828a0a..53ae53df23c4391da55796ea3a9b9817c428d10c 100644
--- a/doc/src/pair_mgpt.txt
+++ b/doc/src/pair_mgpt.txt
@@ -15,7 +15,7 @@ pair_style mgpt :pre
[Examples:]
pair_style mgpt
-pair_coeff * * Ta6.8x.mgpt.parmin Ta6.8x.mgpt.potin Omega
+pair_coeff * * Ta6.8x.mgpt.parmin Ta6.8x.mgpt.potin Omega
cp ~/lammps/potentials/Ta6.8x.mgpt.parmin parmin
cp ~/lammps/potentials/Ta6.8x.mgpt.potin potin
pair_coeff * * parmin potin Omega volpress yes nbody 1234 precision double
@@ -203,15 +203,15 @@ volpress yes, nbody 1234, and precision double.
:link(Moriarty2)
[(Moriarty2)] Moriarty, Physical Review B, 42, 1609 (1990).
-Moriarty, Physical Review B 49, 12431 (1994).
+Moriarty, Physical Review B 49, 12431 (1994).
:link(Moriarty3)
-[(Moriarty3)] Moriarty, Benedict, Glosli, Hood, Orlikowski, Patel, Soderlind, Streitz, Tang, and Yang,
+[(Moriarty3)] Moriarty, Benedict, Glosli, Hood, Orlikowski, Patel, Soderlind, Streitz, Tang, and Yang,
Journal of Materials Research, 21, 563 (2006).
:link(Glosli)
[(Glosli)] Glosli, unpublished, 2005.
-Streitz, Glosli, Patel, Chan, Yates, de Supinski, Sexton and Gunnels, Journal of Physics: Conference
+Streitz, Glosli, Patel, Chan, Yates, de Supinski, Sexton and Gunnels, Journal of Physics: Conference
Series, 46, 254 (2006).
:link(Oppelstrup)
diff --git a/doc/src/pair_mie.txt b/doc/src/pair_mie.txt
index 438742021caa1f3aa58098dc20ccd996fca71633..fec00ed44c32bf856d8769d4eba75a22598920f3 100644
--- a/doc/src/pair_mie.txt
+++ b/doc/src/pair_mie.txt
@@ -28,7 +28,7 @@ The {mie/cut} style computes the Mie potential, given by
:c,image(Eqs/pair_mie.jpg)
-Rc is the cutoff and C is a function that depends on the repulsive and
+Rc is the cutoff and C is a function that depends on the repulsive and
attractive exponents, given by:
:c,image(Eqs/pair_mie2.jpg)
@@ -48,7 +48,7 @@ gammaR
gammaA
cutoff (distance units) :ul
-The last coefficient is optional. If not specified, the global
+The last coefficient is optional. If not specified, the global
cutoff specified in the pair_style command is used.
:line
diff --git a/doc/src/pair_morse.txt b/doc/src/pair_morse.txt
index b7cac2674666982d07ea15b92647e0e74405c129..a22e6ea3c6213c9e570e3f12aa1048418ac80f2c 100644
--- a/doc/src/pair_morse.txt
+++ b/doc/src/pair_morse.txt
@@ -145,7 +145,7 @@ These pair styles can only be used via the {pair} keyword of the
:line
-[Restrictions:]
+[Restrictions:]
The {morse/smooth/linear} pair style is only enabled if LAMMPS was
built with the USER-MISC package. See the "Making
diff --git a/doc/src/pair_multi_lucy.txt b/doc/src/pair_multi_lucy.txt
index 2d0852e79c63fea8a145fced68ff27fb17bb95f9..4978ebfecaa7a9dc1dc5ab572da1d09a6c038b3e 100644
--- a/doc/src/pair_multi_lucy.txt
+++ b/doc/src/pair_multi_lucy.txt
@@ -138,13 +138,13 @@ NOTE: If you use "R" or "RSQ", the tabulated distance values in the
file are effectively ignored, and replaced by new values as described
in the previous paragraph. If the density value in the table is not
very close to the new value (i.e. round-off difference), then you will
-be assigning density-dependent energy and force values to a different density,
+be assigning density-dependent energy and force values to a different density,
which is probably not what you want. LAMMPS will warn if this is occurring.
Following a blank line, the next N lines list the tabulated values.
On each line, the 1st value is the index from 1 to N, the 2nd value is
-r (in density units), the 3rd value is the density-dependent function value
-(in energy units / length^4), and the 4th is the force (in force units). The
+r (in density units), the 3rd value is the density-dependent function value
+(in energy units / length^4), and the 4th is the force (in force units). The
density values must increase from one line to the next.
Note that one file can contain many sections, each with a tabulated
diff --git a/doc/src/pair_multi_lucy_rx.txt b/doc/src/pair_multi_lucy_rx.txt
index 5df2995a75f6fb5f56e5c50e0dc0740cc01050e0..14b5b32181e6b561a0bf8f602b446e17c0b32eb7 100644
--- a/doc/src/pair_multi_lucy_rx.txt
+++ b/doc/src/pair_multi_lucy_rx.txt
@@ -18,7 +18,7 @@ N = use N values in {lookup}, {linear} tables :ul
[Examples:]
pair_style multi/lucy/rx linear 1000
-pair_coeff * * multibody.table ENTRY1 h2o h2o 7.0
+pair_coeff * * multibody.table ENTRY1 h2o h2o 7.0
pair_coeff * * multibody.table ENTRY1 h2o 1fluid 7.0 :pre
[Description:]
diff --git a/doc/src/pair_nb3b_harmonic.txt b/doc/src/pair_nb3b_harmonic.txt
index e147c85bc167eccee58a8a5dffc3b2914fd56aaf..b87c56a9a62e83ea97fe3b3b2ae7a552db52e804 100644
--- a/doc/src/pair_nb3b_harmonic.txt
+++ b/doc/src/pair_nb3b_harmonic.txt
@@ -110,8 +110,8 @@ more instructions on how to use the accelerated styles effectively.
:line
-[Restrictions:]
-
+[Restrictions:]
+
This pair style can only be used if LAMMPS was built with the MANYBODY
package (which it is by default). See the "Making
LAMMPS"_Section_start.html#start_3 section for more info on packages.
diff --git a/doc/src/pair_nm.txt b/doc/src/pair_nm.txt
index 87be445f843ab560172b62d5cec3544bf7b22597..9096bdc5234f9768bc565ae445185d021646baa4 100644
--- a/doc/src/pair_nm.txt
+++ b/doc/src/pair_nm.txt
@@ -15,7 +15,7 @@ pair_style nm/cut/coul/long/omp command :h3
[Syntax:]
-pair_style style args :pre
+pair_style style args :pre
style = {nm/cut} or {nm/cut/coul/cut} or {nm/cut/coul/long} :ulb,l
args = list of arguments for a particular style :l
@@ -59,9 +59,9 @@ Style {nm/cut/coul/cut} adds a Coulombic pairwise interaction given by
:c,image(Eqs/pair_coulomb.jpg)
where C is an energy-conversion constant, Qi and Qj are the charges on
-the 2 atoms, and epsilon is the dielectric constant which can be set
+the 2 atoms, and epsilon is the dielectric constant which can be set
by the "dielectric"_dielectric.html command. If one cutoff is
-specified in the pair_style command, it is used for both the NM and
+specified in the pair_style command, it is used for both the NM and
Coulombic terms. If two cutoffs are specified, they are used as
cutoffs for the NM and Coulombic terms respectively.
diff --git a/doc/src/pair_peri.txt b/doc/src/pair_peri.txt
index 7f19afbf0954ea5e0ce063e5418351f90bf71ae5..240d9f3bda79b29f9fadb226fe1b09223c7108d2 100644
--- a/doc/src/pair_peri.txt
+++ b/doc/src/pair_peri.txt
@@ -15,7 +15,7 @@ pair_style peri/eps command :h3
[Syntax:]
-pair_style style :pre
+pair_style style :pre
style = {peri/pmb} or {peri/lps} or {peri/ves} or {peri/eps} :ul
@@ -49,7 +49,7 @@ peridynamic solid (LPS) model.
Style {peri/ves} implements the Peridynamic state-based linear
peridynamic viscoelastic solid (VES) model.
-Style {peri/eps} implements the Peridynamic state-based elastic-plastic
+Style {peri/eps} implements the Peridynamic state-based elastic-plastic
solid (EPS) model.
The canonical papers on Peridynamics are "(Silling 2000)"_#Silling2000
@@ -107,7 +107,7 @@ K (force/area units)
G (force/area units)
horizon (distance units)
s00 (unitless)
-alpha (unitless)
+alpha (unitless)
m_lambdai (unitless)
m_taubi (unitless) :ul
@@ -126,7 +126,7 @@ K (force/area units)
G (force/area units)
horizon (distance units)
s00 (unitless)
-alpha (unitless)
+alpha (unitless)
m_yield_stress (force/area units)
K is the bulk modulus and G is the shear modulus. The horizon is a
diff --git a/doc/src/pair_polymorphic.txt b/doc/src/pair_polymorphic.txt
index 8d3b5795117e850d47119ce1626da73d5812d438..f5278133eb09d7fc8612dfc8e1884a0f6962956d 100644
--- a/doc/src/pair_polymorphic.txt
+++ b/doc/src/pair_polymorphic.txt
@@ -218,7 +218,7 @@ F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).
:link(Tersoff)
[(Tersoff)] J. Tersoff, Phys. Rev. B, 39, 5566 (1989).
-:link(Albe)
+:link(Albe)
[(Albe)] K. Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B,
66, 035205 (2002).
diff --git a/doc/src/pair_quip.txt b/doc/src/pair_quip.txt
index 1dadca1971e2d7acafef07787edb34fc456b3004..a90f65931b4340dc2a5df5fb6670b6f95ef785ae 100644
--- a/doc/src/pair_quip.txt
+++ b/doc/src/pair_quip.txt
@@ -86,11 +86,11 @@ therefore should be used with LAMMPS metal "units"_units.html.
:line
-:link(Bartok_2010)
+:link(Bartok_2010)
[(Bartok_2010)] AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
Review Letters 104, 136403 (2010).
-:link(Bartok_PhD)
+:link(Bartok_PhD)
[(Bartok_PhD)] A Bartok-Partay, PhD Thesis, University of Cambridge,
(2010).
diff --git a/doc/src/pair_reax.txt b/doc/src/pair_reax.txt
index 52b4eaa41af213f35fbdcec12587d3365302cd57..d2dc09ac4959e2a294106a76f2ab47de6217e316 100644
--- a/doc/src/pair_reax.txt
+++ b/doc/src/pair_reax.txt
@@ -36,12 +36,12 @@ supplemental information of the following paper:
the most up-to-date version of ReaxFF as of summer 2010.
WARNING: pair style reax is now deprecated and will soon be retired. Users
-should switch to "pair_style reax/c"_pair_reax_c.html. The {reax} style
-differs from the {reax/c} style in the lo-level implementation details.
+should switch to "pair_style reax/c"_pair_reax_c.html. The {reax} style
+differs from the {reax/c} style in the lo-level implementation details.
The {reax} style is a
Fortran library, linked to LAMMPS. The {reax/c} style was initially
implemented as stand-alone C code and is now integrated into LAMMPS as
-a package.
+a package.
LAMMPS requires that a file called ffield.reax be provided, containing
the ReaxFF parameters for each atom type, bond type, etc. The format
@@ -59,8 +59,8 @@ with LAMMPS. Adri van Duin's group at PSU is the central repository
for this kind of data as they are continuously deriving and updating
parameterizations for different classes of materials. You can submit
a contact request at the Materials Computation Center (MCC) website
-"https://www.mri.psu.edu/materials-computation-center/connect-mcc"_https://www.mri.psu.edu/materials-computation-center/connect-mcc,
-describing the material(s) you are interested in modeling with ReaxFF.
+"https://www.mri.psu.edu/materials-computation-center/connect-mcc"_https://www.mri.psu.edu/materials-computation-center/connect-mcc,
+describing the material(s) you are interested in modeling with ReaxFF.
They can tell
you what is currently available or what it would take to create a
suitable ReaxFF parameterization.
@@ -81,10 +81,10 @@ wish to override any of these defaults, then all of the settings must
be specified.
Two examples using {pair_style reax} are provided in the examples/reax
-sub-directory, along with corresponding examples for
+sub-directory, along with corresponding examples for
"pair_style reax/c"_pair_reax_c.html. Note that while the energy and force
-calculated by both of these pair styles match very closely, the
-contributions due to the valence angles differ slightly due to
+calculated by both of these pair styles match very closely, the
+contributions due to the valence angles differ slightly due to
the fact that with {pair_style reax/c} the default value of {thb_cutoff_sq}
is 0.00001, while for {pair_style reax} it is hard-coded to be 0.001.
@@ -98,7 +98,7 @@ The thermo variable {evdwl} stores the sum of all the ReaxFF potential
energy contributions, with the exception of the Coulombic and charge
equilibration contributions which are stored in the thermo variable
{ecoul}. The output of these quantities is controlled by the
-"thermo"_thermo.html command.
+"thermo"_thermo.html command.
This pair style tallies a breakdown of the total ReaxFF potential
energy into sub-categories, which can be accessed via the "compute
@@ -115,7 +115,7 @@ names in italics match those used in the ReaxFF FORTRAN library):
{ecoa} = valence angle conjugation energy
{ehb} = hydrogen bond energy
{et} = torsion energy
-{eco} = conjugation energy
+{eco} = conjugation energy
{ew} = van der Waals energy
{ep} = Coulomb energy
{efi} = electric field energy (always 0.0)
@@ -126,7 +126,7 @@ headings) the following commands could be included in an input script:
compute reax all pair reax
variable eb equal c_reax\[1\]
-variable ea equal c_reax\[2\]
+variable ea equal c_reax\[2\]
...
variable eqeq equal c_reax\[14\]
thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre
@@ -204,13 +204,13 @@ appropriate units if your simulation doesn't use "real" units.
"pair_coeff"_pair_coeff.html, "pair_style reax/c"_pair_reax_c.html,
"fix_reax_bonds"_fix_reax_bonds.html
-[Default:]
+[Default:]
The keyword defaults are {hbcut} = 6, {hbnewflag} = 1, {tripflag} = 1,
{precision} = 1.0e-6.
:line
-:link(Chenoweth_2008)
-[(Chenoweth_2008)] Chenoweth, van Duin and Goddard,
+:link(Chenoweth_2008)
+[(Chenoweth_2008)] Chenoweth, van Duin and Goddard,
Journal of Physical Chemistry A, 112, 1040-1053 (2008).
diff --git a/doc/src/pair_reax_c.txt b/doc/src/pair_reax_c.txt
index c7f62aedff6950f6ba8b1fd0a5771700a4ce24be..d2d2643ff58f48e474c4fc7f06128c8fe2834bfa 100644
--- a/doc/src/pair_reax_c.txt
+++ b/doc/src/pair_reax_c.txt
@@ -16,10 +16,10 @@ pair_style reax/c cfile keyword value :pre
cfile = NULL or name of a control file :ulb,l
zero or more keyword/value pairs may be appended :l
keyword = {checkqeq} or {lgvdw} or {safezone} or {mincap}
- {checkqeq} value = {yes} or {no} = whether or not to require qeq/reax fix
+ {checkqeq} value = {yes} or {no} = whether or not to require qeq/reax fix
{lgvdw} value = {yes} or {no} = whether or not to use a low gradient vdW correction
{safezone} = factor used for array allocation
- {mincap} = minimum size for array allocation :pre
+ {mincap} = minimum size for array allocation :pre
:ule
[Examples:]
@@ -28,7 +28,7 @@ pair_style reax/c NULL
pair_style reax/c controlfile checkqeq no
pair_style reax/c NULL lgvdw yes
pair_style reax/c NULL safezone 1.6 mincap 100
-pair_coeff * * ffield.reax C H O N :pre
+pair_coeff * * ffield.reax C H O N :pre
[Description:]
@@ -74,20 +74,20 @@ with LAMMPS. Adri van Duin's group at PSU is the central repository
for this kind of data as they are continuously deriving and updating
parameterizations for different classes of materials. You can submit
a contact request at the Materials Computation Center (MCC) website
-"https://www.mri.psu.edu/materials-computation-center/connect-mcc"_https://www.mri.psu.edu/materials-computation-center/connect-mcc,
-describing the material(s) you are interested in modeling with ReaxFF.
+"https://www.mri.psu.edu/materials-computation-center/connect-mcc"_https://www.mri.psu.edu/materials-computation-center/connect-mcc,
+describing the material(s) you are interested in modeling with ReaxFF.
They can tell
you what is currently available or what it would take to create a
suitable ReaxFF parameterization.
The {cfile} setting can be specified as NULL, in which case default
settings are used. A control file can be specified which defines
-values of control variables. Some control variables are
+values of control variables. Some control variables are
global parameters for the ReaxFF potential. Others define certain
-performance and output settings.
+performance and output settings.
Each line in the control file specifies the value for
a control variable. The format of the control file is described
-below.
+below.
NOTE: The LAMMPS default values for the ReaxFF global parameters
correspond to those used by Adri van Duin's stand-alone serial
@@ -95,7 +95,7 @@ code. If these are changed by setting control variables in the control
file, the results from LAMMPS and the serial code will not agree.
Two examples using {pair_style reax/c} are provided in the examples/reax
-sub-directory, along with corresponding examples for
+sub-directory, along with corresponding examples for
"pair_style reax"_pair_reax.html.
Use of this pair style requires that a charge be defined for every
@@ -108,7 +108,7 @@ equilibration (QEq) model for handling the electrostatic interactions.
Therefore, by default, LAMMPS requires that the "fix
qeq/reax"_fix_qeq_reax.html command be used with {pair_style reax/c}
when simulating a ReaxFF model, to equilibrate charge each timestep.
-Using the keyword {checkqeq} with the value {no}
+Using the keyword {checkqeq} with the value {no}
turns off the check for {fix qeq/reax},
allowing a simulation to be run without charge equilibration.
In this case, the static charges you
@@ -116,18 +116,18 @@ assign to each atom will be used for computing the electrostatic
interactions in the system.
See the "fix qeq/reax"_fix_qeq_reax.html command for details.
-Using the optional keyword {lgvdw} with the value {yes} turns on
-the low-gradient correction of the ReaxFF/C for long-range
-London Dispersion, as described in the "(Liu)"_#Liu_2011 paper. Force field
+Using the optional keyword {lgvdw} with the value {yes} turns on
+the low-gradient correction of the ReaxFF/C for long-range
+London Dispersion, as described in the "(Liu)"_#Liu_2011 paper. Force field
file {ffield.reax.lg} is designed for this correction, and is trained
-for several energetic materials (see "Liu"). When using lg-correction,
-recommended value for parameter {thb} is 0.01, which can be set in the
-control file. Note: Force field files are different for the original
+for several energetic materials (see "Liu"). When using lg-correction,
+recommended value for parameter {thb} is 0.01, which can be set in the
+control file. Note: Force field files are different for the original
or lg corrected pair styles, using wrong ffield file generates an error message.
-Optional keywords {safezone} and {mincap} are used for allocating
-reax/c arrays. Increasing these values can avoid memory problems, such
-as segmentation faults and bondchk failed errors, that could occur under
+Optional keywords {safezone} and {mincap} are used for allocating
+reax/c arrays. Increasing these values can avoid memory problems, such
+as segmentation faults and bondchk failed errors, that could occur under
certain conditions. These keywords aren't used by the Kokkos version, which
instead uses a more robust memory allocation scheme that checks if the sizes of
the arrays have been exceeded and automatically allocates more memory.
@@ -153,7 +153,7 @@ names in italics match those used in the original FORTRAN ReaxFF code):
{ecoa} = valence angle conjugation energy
{ehb} = hydrogen bond energy
{et} = torsion energy
-{eco} = conjugation energy
+{eco} = conjugation energy
{ew} = van der Waals energy
{ep} = Coulomb energy
{efi} = electric field energy (always 0.0)
@@ -164,7 +164,7 @@ headings) the following commands could be included in an input script:
compute reax all pair reax/c
variable eb equal c_reax\[1\]
-variable ea equal c_reax\[2\]
+variable ea equal c_reax\[2\]
\[...\]
variable eqeq equal c_reax\[14\]
thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre
@@ -216,7 +216,7 @@ simulation_name: Output files produced by {pair_style reax/c} carry
this name + extensions specific to their contents. Partial energies
are reported with a ".pot" extension, while the trajectory file has
".trj" extension.
-
+
tabulate_long_range: To improve performance, long range interactions
can optionally be tabulated (0 means no tabulation). Value of this
variable denotes the size of the long range interaction table. The
@@ -247,7 +247,7 @@ trajectory file rely on this cutoff. (default value = 0.3)
thb_cutoff: cutoff value for the strength of bonds to be considered in
three body interactions. (default value = 0.001)
-thb_cutoff_sq: cutoff value for the strength of bond order products
+thb_cutoff_sq: cutoff value for the strength of bond order products
to be considered in three body interactions. (default value = 0.00001)
write_freq: Frequency of writes into the trajectory file. (default
@@ -334,8 +334,8 @@ mincap = 50.
:line
-:link(Chenoweth_2008)
-[(Chenoweth_2008)] Chenoweth, van Duin and Goddard,
+:link(Chenoweth_2008)
+[(Chenoweth_2008)] Chenoweth, van Duin and Goddard,
Journal of Physical Chemistry A, 112, 1040-1053 (2008).
:link(Aktulga)
diff --git a/doc/src/pair_resquared.txt b/doc/src/pair_resquared.txt
index f30bdcdf6400f6d3b7f4f2a3e51f5a4560ab4ee5..f404fa41817b04abb1dc9ca96e70be54b30d94a7 100755
--- a/doc/src/pair_resquared.txt
+++ b/doc/src/pair_resquared.txt
@@ -215,7 +215,7 @@ spherical particles, or point particles. Spherical particles have all
3 of their shape parameters equal to each other. Point particles have
all 3 of their shape parameters equal to 0.0.
-The distance-of-closest-approach approximation used by LAMMPS becomes
+The distance-of-closest-approach approximation used by LAMMPS becomes
less accurate when high-aspect ratio ellipsoids are used.
[Related commands:]
diff --git a/doc/src/pair_sdk.txt b/doc/src/pair_sdk.txt
index f816d3a4b5520f9465c4917acaa063a72989dd99..7509a521685081c4583fe638699066da43fbaeb6 100644
--- a/doc/src/pair_sdk.txt
+++ b/doc/src/pair_sdk.txt
@@ -45,8 +45,8 @@ given by
as required for the SDK Coarse-grained MD parametrization discussed in
"(Shinoda)"_#Shinoda and "(DeVane)"_#DeVane. Rc is the cutoff.
-Style {lj/sdk/coul/long} computes the adds Coulombic interactions
-with an additional damping factor applied so it can be used in
+Style {lj/sdk/coul/long} computes the adds Coulombic interactions
+with an additional damping factor applied so it can be used in
conjunction with the "kspace_style"_kspace_style.html command and
its {ewald} or {pppm} or {pppm/cg} option. The Coulombic cutoff
specified for this style means that pairwise interactions within
@@ -126,7 +126,7 @@ All of the lj/sdk pair styles write their information to "binary
restart files"_restart.html, so pair_style and pair_coeff commands do
not need to be specified in an input script that reads a restart file.
-The lj/sdk and lj/cut/coul/long pair styles do not support
+The lj/sdk and lj/cut/coul/long pair styles do not support
the use of the {inner}, {middle}, and {outer} keywords of the "run_style
respa"_run_style.html command.
diff --git a/doc/src/pair_smd_hertz.txt b/doc/src/pair_smd_hertz.txt
index 5d6784bb1200674785cd6c86b20df41fe269d133..2a70c598cef7a0a5d41ab82aac6d706562e53a1e 100644
--- a/doc/src/pair_smd_hertz.txt
+++ b/doc/src/pair_smd_hertz.txt
@@ -19,13 +19,13 @@ pair_coeff 1 1 <contact_stiffness>
[Description:]
-The {smd/hertz} style calculates contact forces between SPH particles belonging to different physical bodies.
+The {smd/hertz} style calculates contact forces between SPH particles belonging to different physical bodies.
The contact forces are calculated using a Hertz potential, which evaluates the overlap between two particles
(whose spatial extents are defined via its contact radius).
The effect is that a particles cannot penetrate into each other.
The parameter <contact_stiffness> has units of pressure and should equal roughly one half
-of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particles.
+of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particles.
The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close
particles can approach each other. Usually, {scale_factor}=1.0.
diff --git a/doc/src/pair_smd_triangulated_surface.txt b/doc/src/pair_smd_triangulated_surface.txt
index bfc0e806ac11bf73107fa78ed2c6c41d5d7c9609..76d3891a3c995d2778920b0ad55406e90eb63f1d 100644
--- a/doc/src/pair_smd_triangulated_surface.txt
+++ b/doc/src/pair_smd_triangulated_surface.txt
@@ -19,14 +19,14 @@ pair_coeff 1 1 <contact_stiffness>
[Description:]
-The {smd/tri_surface} style calculates contact forces between SPH particles and a rigid wall boundary defined via the
+The {smd/tri_surface} style calculates contact forces between SPH particles and a rigid wall boundary defined via the
"smd/wall_surface"_fix_smd_wall_surface.html fix.
The contact forces are calculated using a Hertz potential, which evaluates the overlap between a particle
(whose spatial extents are defined via its contact radius) and the triangle.
The effect is that a particle cannot penetrate into the triangular surface.
The parameter <contact_stiffness> has units of pressure and should equal roughly one half
-of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particle
+of the Young's modulus (or bulk modulus in the case of fluids) of the material model associated with the SPH particle
The parameter {scale_factor} can be used to scale the particles' contact radii. This can be useful to control how close
particles can approach the triangulated surface. Usually, {scale_factor}=1.0.
diff --git a/doc/src/pair_smtbq.txt b/doc/src/pair_smtbq.txt
index bb2b4c59dfd71c87a08c280c1681f9f213e27b7a..e2868ae62b60a98f1c8703878a2b2a5612977df0 100755
--- a/doc/src/pair_smtbq.txt
+++ b/doc/src/pair_smtbq.txt
@@ -16,7 +16,7 @@ pair_style smtbq :pre
pair_style smtbq
pair_coeff * * ffield.smtbq.Al2O3 O Al :pre
-
+
[Description:]
This pair stylecomputes a variable charge SMTB-Q (Second-Moment
@@ -44,7 +44,7 @@ atom types by specifying additional arguments after the potential
filename in the pair_coeff command. Note that atom type 1 must always
correspond to oxygen atoms. As an example, to simulate a TiO2 system,
atom type 1 has to be oxygen and atom type 2 Ti. The following
-pair_coeff command should then be used:
+pair_coeff command should then be used:
pair_coeff * * PathToLammps/potentials/ffield.smtbq.TiO2 O Ti :pre
@@ -141,8 +141,8 @@ Divided line :ul
For the anion (oxygen) :
Name of element (char) and stoichiometry in oxide
-Formal charge and mass of element
-Principal quantic number of outer orbital ({n}), electronegativity ({χ<sup>0</sup><sub>i</simulationub>}) and hardness ({J<sup>0</sup><sub>i</sub>})
+Formal charge and mass of element
+Principal quantic number of outer orbital ({n}), electronegativity ({χ<sup>0</sup><sub>i</simulationub>}) and hardness ({J<sup>0</sup><sub>i</sub>})
Ionic radius parameters : max coordination number ({coordBB} = 6 by default), bulk coordination number {(coordB)}, surface coordination number {(coordS)} and {rBB, rB and rS} the slater radius for each coordination number. (<b>note : If you don't want to change the slater radius, use three identical radius values</b>)
Number of orbital shared by the element in the oxide ({d<sub>i</sub>})
Divided line :ul
@@ -150,27 +150,27 @@ Divided line :ul
For each cations (metal):
Name of element (char) and stoichiometry in oxide
-Formal charge and mass of element
+Formal charge and mass of element
Number of electron in outer orbital {(ne)}, electronegativity ({χ<sup>0</sup><sub>i</simulationub>}), hardness ({J<sup>0</sup><sub>i</sub>}) and {r<sub>Salter</sub>} the slater radius for the cation.
Number of orbitals shared by the elements in the oxide ({d<sub>i</sub>})
Divided line :ul
3) Potential parameters:
-Keyword for element1, element2 and interaction potential ('second_moment' or 'buck' or 'buckPlusAttr') between element 1 and 2. If the potential is 'second_moment', specify 'oxide' or 'metal' for metal-oxygen or metal-metal interactions respectively.
+Keyword for element1, element2 and interaction potential ('second_moment' or 'buck' or 'buckPlusAttr') between element 1 and 2. If the potential is 'second_moment', specify 'oxide' or 'metal' for metal-oxygen or metal-metal interactions respectively.
Potential parameter: <pre><br/> If type of potential is 'second_moment' : {A (eV)}, {p}, {ξ<sup>0</sup>} (eV) and {q} <br/> {r<sub>c1</sub>} (Å), {r<sub>c2</sub>} (Å) and {r<sub>0</sub>} (Å) <br/> If type of potential is 'buck' : {C} (eV) and {ρ} (Å) <br/> If type of potential is 'buckPlusAttr' : {C} (eV) and {ρ} (Å) <br/> {D} (eV), {B} (Å<sup>-1</sup>), {r<sub>1</sub><sup>OO</sup>} (Å) and {r<sub>2</sub><sup>OO</sup>} (Å) </pre>
Divided line :ul
4) Tables parameters:
-Cutoff radius for the Coulomb interaction ({R<sub>coul</sub>})
+Cutoff radius for the Coulomb interaction ({R<sub>coul</sub>})
Starting radius ({r<sub>min</sub>} = 1,18845 Å) and increments ({dr} = 0,001 Å) for creating the potential table.
Divided line :ul
-5) Rick model parameter:
+5) Rick model parameter:
{Nevery} : parameter to set the frequency ({1/Nevery}) of the charge resolution. The charges are evaluated each {Nevery} time steps.
-Max number of iterative loop ({loopmax}) and precision criterion ({prec}) in eV of the charge resolution
+Max number of iterative loop ({loopmax}) and precision criterion ({prec}) in eV of the charge resolution
Divided line :ul
6) Coordination parameter:
@@ -180,19 +180,19 @@ Divided line :ul
7) Charge initialization mode:
-Keyword ({QInitMode}) and initial oxygen charge ({Q<sub>init</sub>}). If keyword = 'true', all oxygen charges are initially set equal to {Q<sub>init</sub>}. The charges on the cations are initially set in order to respect the neutrality of the box. If keyword = 'false', all atom charges are initially set equal to 0 if you use "create_atom"#create_atom command or the charge specified in the file structure using "read_data"_read_data.html command.
-Divided line :ul
+Keyword ({QInitMode}) and initial oxygen charge ({Q<sub>init</sub>}). If keyword = 'true', all oxygen charges are initially set equal to {Q<sub>init</sub>}. The charges on the cations are initially set in order to respect the neutrality of the box. If keyword = 'false', all atom charges are initially set equal to 0 if you use "create_atom"#create_atom command or the charge specified in the file structure using "read_data"_read_data.html command.
+Divided line :ul
8) Mode for the electronegativity equalization (Qeq) :
Keyword mode: <pre> <br/> QEqAll (one QEq group) | no parameters <br/> QEqAllParallel (several QEq groups) | no parameters <br/> Surface | zlim (QEq only for z>zlim) </pre>
-Parameter if necessary
+Parameter if necessary
Divided line :ul
9) Verbose :
If you want the code to work in verbose mode or not : 'true' or 'false'
-If you want to print or not in file 'Energy_component.txt' the three main contributions to the energy of the system according to the description presented above : 'true' or 'false' and {N<sub>Energy</sub>}. This option writes in file every {N<sub>Energy</sub>} time step. If the value is 'false' then {N<sub>Energy</sub>} = 0. The file take into account the possibility to have several QEq group {g} then it writes: time step, number of atoms in group {g}, electrostatic part of energy, {E<sub>ES</sub>}, the interaction between oxygen, {E<sub>OO</sub>}, and short range metal-oxygen interaction, {E<sub>MO</sub>}.
+If you want to print or not in file 'Energy_component.txt' the three main contributions to the energy of the system according to the description presented above : 'true' or 'false' and {N<sub>Energy</sub>}. This option writes in file every {N<sub>Energy</sub>} time step. If the value is 'false' then {N<sub>Energy</sub>} = 0. The file take into account the possibility to have several QEq group {g} then it writes: time step, number of atoms in group {g}, electrostatic part of energy, {E<sub>ES</sub>}, the interaction between oxygen, {E<sub>OO</sub>}, and short range metal-oxygen interaction, {E<sub>MO</sub>}.
If you want to print in file 'Electroneg_component.txt' the electronegativity component ({∂E<sub>tot</sub> ⁄∂Q<sub>i</sub>}) or not: 'true' or 'false' and {N<sub>Electroneg</sub>}.This option writes in file every {N<sub>Electroneg</sub>} time step. If the value is 'false' then {N<sub>Electroneg</sub>} = 0. The file consist in atom number {i}, atom type (1 for oxygen and # higher than 1 for metal), atom position: {x}, {y} and {z}, atomic charge of atom {i}, electrostatic part of atom {i} electronegativity, covalent part of atom {i} electronegativity, the hopping integral of atom {i} {(Zβ<sup>2</sup>)<sub>i<sub>} and box electronegativity. :ul
NOTE: This last option slows down the calculation dramatically. Use
diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt
index 0ad1aab4295665833eeba3d7f7b36f32fc0fe970..f27dce6fad5be0980defe5703748588e92f6842a 100644
--- a/doc/src/pair_snap.txt
+++ b/doc/src/pair_snap.txt
@@ -19,28 +19,28 @@ pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P :pre
[Description:]
-Style {snap} computes interactions
+Style {snap} computes interactions
using the spectral neighbor analysis potential (SNAP)
"(Thompson)"_#Thompson2014. Like the GAP framework of Bartok et al.
-"(Bartok2010)"_#Bartok2010, "(Bartok2013)"_#Bartok2013
+"(Bartok2010)"_#Bartok2010, "(Bartok2013)"_#Bartok2013
it uses bispectrum components
to characterize the local neighborhood of each atom
in a very general way. The mathematical definition of the
-bispectrum calculation used by SNAP is identical
-to that used of "compute sna/atom"_compute_sna_atom.html.
+bispectrum calculation used by SNAP is identical
+to that used of "compute sna/atom"_compute_sna_atom.html.
In SNAP, the total energy is decomposed into a sum over
-atom energies. The energy of atom {i} is
+atom energies. The energy of atom {i} is
expressed as a weighted sum over bispectrum components.
:c,image(Eqs/pair_snap.jpg)
-where {B_k^i} is the {k}-th bispectrum component of atom {i},
-and {beta_k^alpha_i} is the corresponding linear coefficient
+where {B_k^i} is the {k}-th bispectrum component of atom {i},
+and {beta_k^alpha_i} is the corresponding linear coefficient
that depends on {alpha_i}, the SNAP element of atom {i}. The
number of bispectrum components used and their definitions
depend on the values of {twojmax} and {diagonalstyle}
defined in the SNAP parameter file described below.
-The bispectrum calculation is described in more detail
+The bispectrum calculation is described in more detail
in "compute sna/atom"_compute_sna_atom.html.
Note that unlike for other potentials, cutoffs for SNAP potentials are
@@ -49,7 +49,7 @@ the SNAP potential files themselves.
Only a single pair_coeff command is used with the {snap} style which
specifies two SNAP files and the list SNAP element(s) to be
-extracted.
+extracted.
The SNAP elements are mapped to LAMMPS atom types by specifying
N additional arguments after the 2nd filename in the pair_coeff
command, where N is the number of LAMMPS atom types:
@@ -59,49 +59,49 @@ Elem1, Elem2, ...
SNAP parameter file
N element names = mapping of SNAP elements to atom types :ul
-As an example, if a LAMMPS indium phosphide simulation has 4 atoms
+As an example, if a LAMMPS indium phosphide simulation has 4 atoms
types, with the first two being indium and the 3rd and 4th being
phophorous, the pair_coeff command would look like this:
pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P :pre
-The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
-The two filenames are for the element and parameter files, respectively.
-The 'In' and 'P' arguments (between the file names) are the two elements
-which will be extracted from the element file. The
-two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the
-SNAP 'In' element. The two trailing 'P' arguments map LAMMPS atom types
+The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+The two filenames are for the element and parameter files, respectively.
+The 'In' and 'P' arguments (between the file names) are the two elements
+which will be extracted from the element file. The
+two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the
+SNAP 'In' element. The two trailing 'P' arguments map LAMMPS atom types
3 and 4 to the SNAP 'P' element.
-If a SNAP mapping value is
-specified as NULL, the mapping is not performed.
+If a SNAP mapping value is
+specified as NULL, the mapping is not performed.
This can be used when a {snap} potential is used as part of the
{hybrid} pair style. The NULL values are placeholders for atom types
that will be used with other potentials.
-The name of the SNAP element file usually ends in the
-".snapcoeff" extension. It may contain coefficients
+The name of the SNAP element file usually ends in the
+".snapcoeff" extension. It may contain coefficients
for many SNAP elements.
Only those elements listed in the pair_coeff command are extracted.
The name of the SNAP parameter file usually ends in the ".snapparam"
-extension. It contains a small number
-of parameters that define the overall form of the SNAP potential.
+extension. It contains a small number
+of parameters that define the overall form of the SNAP potential.
See the "pair_coeff"_pair_coeff.html doc page for alternate ways
-to specify the path for these files.
+to specify the path for these files.
Quite commonly,
SNAP potentials are combined with one or more other LAMMPS pair styles
-using the {hybrid/overlay} pair style. As an example, the SNAP
-tantalum potential provided in the LAMMPS potentials directory
-combines the {snap} and {zbl} pair styles. It is invoked
-by the following commands:
+using the {hybrid/overlay} pair style. As an example, the SNAP
+tantalum potential provided in the LAMMPS potentials directory
+combines the {snap} and {zbl} pair styles. It is invoked
+by the following commands:
variable zblcutinner equal 4
variable zblcutouter equal 4.8
variable zblz equal 73
pair_style hybrid/overlay &
zbl $\{zblcutinner\} $\{zblcutouter\} snap
- pair_coeff * * zbl 0.0
+ pair_coeff * * zbl 0.0
pair_coeff 1 1 zbl $\{zblz\}
pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &
../potentials/Ta06A.snapparam Ta :pre
@@ -110,15 +110,15 @@ It is convenient to keep these commands in a separate file that can
be inserted in any LAMMPS input script using the "include"_include.html
command.
-The top of the SNAP element file can contain any number of blank and comment
+The top of the SNAP element file can contain any number of blank and comment
lines (start with #), but follows a strict
-format after that. The first non-blank non-comment
+format after that. The first non-blank non-comment
line must contain two integers:
nelem = Number of elements
ncoeff = Number of coefficients :ul
-This is followed by one block for each of the {nelem} elements.
+This is followed by one block for each of the {nelem} elements.
The first line of each block contains three entries:
Element symbol (text string)
@@ -183,7 +183,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
:line
:link(Thompson2014)
-[(Thompson)] Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint
+[(Thompson)] Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint
available at "arXiv:1409.3880"_http://arxiv.org/abs/1409.3880
:link(Bartok2010)
diff --git a/doc/src/pair_srp.txt b/doc/src/pair_srp.txt
index 4481e55dc01259ffb1da958a85a5ec9654b55f69..f2b6e6e769bac2cec1e1d1b5601f041d7fc0723c 100644
--- a/doc/src/pair_srp.txt
+++ b/doc/src/pair_srp.txt
@@ -24,19 +24,19 @@ keyword = {exclude} :l
[Examples:]
pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 mid exclude yes
-pair_coeff 1 1 dpd 60.0 4.5 1.0
-pair_coeff 1 2 none
+pair_coeff 1 1 dpd 60.0 4.5 1.0
+pair_coeff 1 2 none
pair_coeff 2 2 srp 100.0 0.8 :pre
pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 * min exclude yes
-pair_coeff 1 1 dpd 60.0 50 1.0
-pair_coeff 1 2 none
-pair_coeff 2 2 srp 40.0 :pre
+pair_coeff 1 1 dpd 60.0 50 1.0
+pair_coeff 1 2 none
+pair_coeff 2 2 srp 40.0 :pre
-pair_style hybrid srp 0.8 2 mid
-pair_coeff 1 1 none
-pair_coeff 1 2 none
-pair_coeff 2 2 srp 100.0 0.8 :pre
+pair_style hybrid srp 0.8 2 mid
+pair_coeff 1 1 none
+pair_coeff 1 2 none
+pair_coeff 2 2 srp 100.0 0.8 :pre
[Description:]
@@ -104,7 +104,7 @@ connected bonds is zero.
Pair style {srp} turns off normalization of thermodynamic properties
by particle number, as if the command "thermo_modify norm
-no"_thermo_modify.html had been issued.
+no"_thermo_modify.html had been issued.
The pairwise energy associated with style {srp} is shifted to be zero
at the cutoff distance {rc}.
@@ -113,7 +113,7 @@ at the cutoff distance {rc}.
[Mixing, shift, table, tail correction, restart, rRESPA info]:
-This pair styles does not support mixing.
+This pair styles does not support mixing.
This pair style does not support the "pair_modify"_pair_modify.html
shift option for the energy of the pair interaction. Note that as
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index 71d3ed05748d3b59640642cef7d4806f0ccf1942..475761add76d11df7035cab25631028270e5ba63 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -204,7 +204,7 @@ in the pair section of "this page"_Section_commands.html#cmd_5.
"pair_style tip4p/cut"_pair_coul.html - Coulomb for TIP4P water w/out LJ
"pair_style tip4p/long"_pair_coul.html - long-range Coulombics for TIP4P water w/out LJ
"pair_style tri/lj"_pair_tri_lj.html - LJ potential between triangles
-"pair_style vashishta"_pair_vashishta.html - Vashishta 2-body and 3-body potential
+"pair_style vashishta"_pair_vashishta.html - Vashishta 2-body and 3-body potential
"pair_style yukawa"_pair_yukawa.html - Yukawa potential
"pair_style yukawa/colloid"_pair_yukawa_colloid.html - screened Yukawa potential for finite-size particles
"pair_style zbl"_pair_zbl.html - Ziegler-Biersack-Littmark potential :ul
diff --git a/doc/src/pair_sw.txt b/doc/src/pair_sw.txt
index 2a23bb301504bfc611614e9b4481de00baf3aa0c..9ca7cb6b9280cb242572b84917f1036ab88e7ba4 100644
--- a/doc/src/pair_sw.txt
+++ b/doc/src/pair_sw.txt
@@ -86,7 +86,7 @@ The A, B, p, and q parameters are used only for two-body
interactions. The lambda and costheta0 parameters are used only for
three-body interactions. The epsilon, sigma and a parameters are used
for both two-body and three-body interactions. gamma is used only in the
-three-body interactions, but is defined for pairs of atoms.
+three-body interactions, but is defined for pairs of atoms.
The non-annotated parameters are unitless.
LAMMPS introduces an additional performance-optimization parameter tol
@@ -135,8 +135,8 @@ entries CSiC and CCSi should be the same. Similarly, the two-body
parameters for entries SiCC and CSiSi should also be the same. The
parameters used only for two-body interactions (A, B, p, and q) in
entries whose 2nd and 3rd element are different (e.g. SiCSi) are not
-used for anything and can be set to 0.0 if desired.
-This is also true for the parameters in phi3 that are
+used for anything and can be set to 0.0 if desired.
+This is also true for the parameters in phi3 that are
taken from the ij and ik pairs (sigma, a, gamma)
:line
diff --git a/doc/src/pair_table_rx.txt b/doc/src/pair_table_rx.txt
index 6db0a3fa5c365d83db4f06c1d4fd736b8389bf36..e6006f62e22516dd6271a53aa863ecec85cc4e11 100644
--- a/doc/src/pair_table_rx.txt
+++ b/doc/src/pair_table_rx.txt
@@ -107,7 +107,7 @@ Use {N} in the pair_style command equal to the "N" in the tabulation
file, and use the "RSQ" or "BITMAP" parameter, so additional interpolation
is not needed. See discussion below. :l
-Make sure that your tabulated forces and tabulated energies are consistent
+Make sure that your tabulated forces and tabulated energies are consistent
(dE/dr = -F) along the entire range of r values. :l
Use as large an inner cutoff as possible. This avoids fitting splines
diff --git a/doc/src/pair_tersoff.txt b/doc/src/pair_tersoff.txt
index ffd395ff2a1871562e6e62616128b6a5a2942dfd..7bbe719803f019bef9581b026b902e43e5035585 100644
--- a/doc/src/pair_tersoff.txt
+++ b/doc/src/pair_tersoff.txt
@@ -38,9 +38,9 @@ The {tersoff} style computes a 3-body Tersoff potential
where f_R is a two-body term and f_A includes three-body interactions.
The summations in the formula are over all neighbors J and K of atom I
-within a cutoff distance = R + D.
+within a cutoff distance = R + D.
-The {tersoff/table} style uses tabulated forms for the two-body,
+The {tersoff/table} style uses tabulated forms for the two-body,
environment and angular functions. Linear interpolation is performed
between adjacent table entries. The table length is chosen to be
accurate within 10^-6 with respect to the {tersoff} style energy.
@@ -124,18 +124,18 @@ three-body parameters for SiCSi and SiSiC entries will not, in
general, be the same. The parameters used for the two-body
interaction come from the entry where the 2nd element is repeated.
Thus the two-body parameters for Si interacting with C, comes from the
-SiCC entry.
+SiCC entry.
The parameters used for a particular
three-body interaction come from the entry with the corresponding
three elements. The parameters used only for two-body interactions
(n, beta, lambda2, B, lambda1, and A) in entries whose 2nd and 3rd
element are different (e.g. SiCSi) are not used for anything and can
-be set to 0.0 if desired.
+be set to 0.0 if desired.
-Note that the twobody parameters in entries such as SiCC and CSiSi
-are often the same, due to the common use of symmetric mixing rules,
-but this is not always the case. For example, the beta and n parameters in
+Note that the twobody parameters in entries such as SiCC and CSiSi
+are often the same, due to the common use of symmetric mixing rules,
+but this is not always the case. For example, the beta and n parameters in
Tersoff_2 "(Tersoff_2)"_#Tersoff_2 are not symmetric.
We chose the above form so as to enable users to define all commonly
diff --git a/doc/src/pair_tersoff_mod.txt b/doc/src/pair_tersoff_mod.txt
index fe5e8b541a20576f2bda77527ae0b1627cd1021d..42b22dd8bf52f5bcdbd85ebd55b95d1668841d7b 100644
--- a/doc/src/pair_tersoff_mod.txt
+++ b/doc/src/pair_tersoff_mod.txt
@@ -107,9 +107,9 @@ additional elements not being used in a particular simulation; LAMMPS
ignores those entries.
For a single-element simulation, only a single entry is required
-(e.g. SiSiSi). As annotated above, the first element in the entry is
-the center atom in a three-body interaction and it is bonded to the
-2nd atom and the bond is influenced by the 3rd atom. Thus an entry
+(e.g. SiSiSi). As annotated above, the first element in the entry is
+the center atom in a three-body interaction and it is bonded to the
+2nd atom and the bond is influenced by the 3rd atom. Thus an entry
for SiSiSi means Si bonded to a Si with another Si atom influencing the bond.
:line
@@ -181,13 +181,13 @@ appropriate units if your simulation doesn't use "metal" units.
Comp. Mat. Science, 39, 457 (2007).
:link(Tersoff_1)
-[(Tersoff_1)] J. Tersoff, Phys Rev B, 37, 6991 (1988).
+[(Tersoff_1)] J. Tersoff, Phys Rev B, 37, 6991 (1988).
:link(Tersoff_2)
-[(Tersoff_2)] J. Tersoff, Phys Rev B, 38, 9902 (1988).
+[(Tersoff_2)] J. Tersoff, Phys Rev B, 38, 9902 (1988).
:link(Murty)
-[(Murty)] M.V.R. Murty, H.A. Atwater, Phys Rev B, 51, 4889 (1995).
+[(Murty)] M.V.R. Murty, H.A. Atwater, Phys Rev B, 51, 4889 (1995).
:link(Schelling)
[(Schelling)] Patrick K. Schelling, Comp. Mat. Science, 44, 274 (2008).
diff --git a/doc/src/pair_tersoff_zbl.txt b/doc/src/pair_tersoff_zbl.txt
index 95c031455d827914674ec256e0b017f1963abd94..014805c872c412383e2db6d5aee1e3ddbbf20426 100644
--- a/doc/src/pair_tersoff_zbl.txt
+++ b/doc/src/pair_tersoff_zbl.txt
@@ -100,7 +100,7 @@ B (energy units)
R (distance units)
D (distance units)
lambda1 (1/distance units)
-A (energy units)
+A (energy units)
Z_i
Z_j
ZBLcut (distance units)
@@ -134,7 +134,7 @@ three-body parameters for SiCSi and SiSiC entries will not, in
general, be the same. The parameters used for the two-body
interaction come from the entry where the 2nd element is repeated.
Thus the two-body parameters for Si interacting with C, comes from the
-SiCC entry.
+SiCC entry.
The parameters used for a particular
three-body interaction come from the entry with the corresponding
@@ -143,9 +143,9 @@ three elements. The parameters used only for two-body interactions
element are different (e.g. SiCSi) are not used for anything and can
be set to 0.0 if desired.
-Note that the twobody parameters in entries such as SiCC and CSiSi
-are often the same, due to the common use of symmetric mixing rules,
-but this is not always the case. For example, the beta and n parameters in
+Note that the twobody parameters in entries such as SiCC and CSiSi
+are often the same, due to the common use of symmetric mixing rules,
+but this is not always the case. For example, the beta and n parameters in
Tersoff_2 "(Tersoff_2)"_#Tersoff_2 are not symmetric.
We chose the above form so as to enable users to define all commonly
diff --git a/doc/src/pair_thole.txt b/doc/src/pair_thole.txt
index a441efa2e3e4c963748de0d53b0941f7deb40d51..cf43e6967393cd358e05e5231630f07839f7c090 100644
--- a/doc/src/pair_thole.txt
+++ b/doc/src/pair_thole.txt
@@ -100,7 +100,7 @@ Drude particles inherit the 1-2, 1-3 and 1-4 neighbor relations from
their respective cores.
For pair_style {thole}, the following coefficients must be defined for
-each pair of atoms types via the "pair_coeff"_pair_coeff.html command
+each pair of atoms types via the "pair_coeff"_pair_coeff.html command
as in the example above.
alpha (distance units^3)
diff --git a/doc/src/pair_vashishta.txt b/doc/src/pair_vashishta.txt
index c35894eb4660d0872aae2796be2a18d5c4f3df6f..dfa2aeb86d66319f556a249eac21cf4df05b6923 100644
--- a/doc/src/pair_vashishta.txt
+++ b/doc/src/pair_vashishta.txt
@@ -49,7 +49,7 @@ where we follow the notation used in "Branicio2009"_#Branicio2009.
U2 is a two-body term and U3 is a three-body term. The
summation over two-body terms is over all neighbors J within
a cutoff distance = {rc}. The twobody terms are shifted and
-tilted by a linear function so that the energy and force are
+tilted by a linear function so that the energy and force are
both zero at {rc}. The summation over three-body terms
is over all neighbors J and K within a cut-off distance = {r0},
where the exponential screening function becomes zero.
@@ -103,7 +103,7 @@ element 1 (the center atom in a 3-body interaction)
element 2
element 3
H (energy units)
-eta
+eta
Zi (electron charge units)
Zj (electron charge units)
lambda1 (distance units)
diff --git a/doc/src/pair_zbl.txt b/doc/src/pair_zbl.txt
index 14e52f4c6edfc7b87bb62b04e83d48df36b43b88..154fdc1c1352780357de5592eeed38ad32ed1f68 100644
--- a/doc/src/pair_zbl.txt
+++ b/doc/src/pair_zbl.txt
@@ -27,8 +27,8 @@ pair_coeff 1 1 14.0 14.0 :pre
Style {zbl} computes the Ziegler-Biersack-Littmark (ZBL) screened nuclear
repulsion for describing high-energy collisions between atoms.
-"(Ziegler)"_#Ziegler. It includes an additional switching function
-that ramps the energy, force, and curvature smoothly to zero
+"(Ziegler)"_#Ziegler. It includes an additional switching function
+that ramps the energy, force, and curvature smoothly to zero
between an inner and outer cutoff. The potential
energy due to a pair of atoms at a distance r_ij is given by:
@@ -47,7 +47,7 @@ or in the LAMMPS data file.
Z_i (atomic number for first atom type, e.g. 13.0 for aluminum) :ul
Z_j (ditto for second atom type) :ul
-The values of Z_i and Z_j are normally equal to the atomic
+The values of Z_i and Z_j are normally equal to the atomic
numbers of the two atom types. Thus, the user may optionally
specify only the coefficients for each I==I pair, and rely
on the obvious mixing rule for cross interactions (see below).
@@ -97,7 +97,7 @@ can be mixed by taking Z_i and Z_j from the values specified for
I == I and J == J cases. When used
with "hybrid/overlay"_pair_hybrid.html and pairs are assigned
to more than one sub-style, the mixing rule is not used and
-each pair of types interacting with the ZBL sub-style
+each pair of types interacting with the ZBL sub-style
must be included in a pair_coeff command.
The "pair_modify"_pair_modify.html mix option has no effect on
the mixing behavior
diff --git a/doc/src/prd.txt b/doc/src/prd.txt
index d3a3a4562afaf7d5305a183851184c0f04d01f01..832239de98ec2198af93cc8f722bc44299faae9a 100644
--- a/doc/src/prd.txt
+++ b/doc/src/prd.txt
@@ -98,7 +98,7 @@ shared with all replicas, so that all replicas begin from the same
initial state. The first potential energy basin is identified by
quenching (an energy minimization, see below) the initial state and
storing the resulting coordinates for reference.
-
+
In the first stage, dephasing is performed by each replica
independently to eliminate correlations between replicas. This is
done by choosing a random set of velocities, based on the
@@ -309,7 +309,7 @@ deposit"_fix_deposit.html.
"velocity"_velocity.html, "temper"_temper.html, "neb"_neb.html,
"tad"_tad.html
-[Default:]
+[Default:]
The option defaults are min = 0.1 0.1 40 50, no temp setting, vel =
geom gaussian, and time = steps.
diff --git a/doc/src/print.txt b/doc/src/print.txt
index a76440b87d4496021cf9cd86ecec0b7ad991693d..4c9e5b4d7611c7638d469646469935b18298f903 100644
--- a/doc/src/print.txt
+++ b/doc/src/print.txt
@@ -24,7 +24,7 @@ keyword = {file} or {append} or {screen} :l
print "Done with equilibration" file info.dat
print Vol=$v append info.dat screen no
-print "The system volume is now $v"
+print "The system volume is now $v"
print 'The system volume is now $v'
print """
System volume = $v
diff --git a/doc/src/processors.txt b/doc/src/processors.txt
index ed71e8b0b3dbe8cfc91a199dd747bc95f151424b..adf2a0920f2bdcfe28366a1529ba8074358f5794 100644
--- a/doc/src/processors.txt
+++ b/doc/src/processors.txt
@@ -40,7 +40,7 @@ keyword = {grid} or {map} or {part} or {file} :l
[Examples:]
-processors * * 5
+processors * * 5
processors 2 4 4
processors * * 8 map xyz
processors * * * grid numa
@@ -195,7 +195,7 @@ any order, but no processor ID should appear more than once.
The {map} keyword affects how the P processor IDs (from 0 to P-1) are
mapped to the 3d grid of processors. It is only used by the
-{onelevel} and {twolevel} grid settings.
+{onelevel} and {twolevel} grid settings.
The {cart} style uses the family of MPI Cartesian functions to perform
the mapping, namely MPI_Cart_create(), MPI_Cart_get(),
diff --git a/doc/src/python.txt b/doc/src/python.txt
index aa6b0cd09ce319670a1239daafdf8595ad5e4e4b..9d6dbdcb695ebb6e33c18a1a9349d2263ae7c961 100644
--- a/doc/src/python.txt
+++ b/doc/src/python.txt
@@ -24,7 +24,7 @@ keyword = {invoke} or {input} or {return} or {format} or {file} or {here} or {ex
variable = v_name, where name = name of LAMMPS variable, e.g. v_abc
{return} arg = varReturn
varReturn = v_name = LAMMPS variable name which return value of function will be assigned to
- {format} arg = fstring with M characters
+ {format} arg = fstring with M characters
M = N if no return value, where N = # of inputs
M = N+1 if there is a return value
fstring = each character (i,f,s,p) corresponds in order to an input or return value
@@ -231,7 +231,7 @@ nvaluelast = 0 :pre
def expensive(nstep):
global nsteplast,nvaluelast
if nstep == nsteplast: return nvaluelast
- nsteplast = nstep
+ nsteplast = nstep
# perform complicated calculation
nvalue = ...
nvaluelast = nvalue
@@ -255,7 +255,7 @@ function loaded first.
It's important to realize that if you are running LAMMPS in parallel,
each MPI task will load the Python interpreter and execute a local
copy of the Python function(s) you define. There is no connection
-between the Python interpreters running on different processors.
+between the Python interpreters running on different processors.
This implies three important things.
First, if you put a print statement in your Python function, you will
@@ -321,7 +321,7 @@ def loop(N,cut0,thresh,lmpptr):
from lammps import lammps
lmp = lammps(ptr=lmpptr)
natoms = lmp.get_natoms() :pre
-
+
for i in range(N):
cut = cut0 + i*0.1 :pre
diff --git a/doc/src/read_dump.txt b/doc/src/read_dump.txt
index 0487b5e7e55fa81429ec35084212e9d355f846f4..30345fd6cdae1de023d777a8c2577fdee422bdd4 100644
--- a/doc/src/read_dump.txt
+++ b/doc/src/read_dump.txt
@@ -48,7 +48,7 @@ read_dump dump.xyz 10 x y z box no format molfile xyz "../plugins"
read_dump dump.dcd 0 x y z box yes format molfile dcd
read_dump dump.file 1000 x y z vx vy vz box yes format molfile lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile
read_dump dump.file 5000 x y vx vy trim yes
-read_dump ../run7/dump.file.gz 10000 x y z box yes
+read_dump ../run7/dump.file.gz 10000 x y z box yes
read_dump dump.xyz 10 x y z box no format molfile xyz ../plugins
read_dump dump.dcd 0 x y z format molfile dcd
read_dump dump.file 1000 x y z vx vy vz format molfile lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile :pre
diff --git a/doc/src/region.txt b/doc/src/region.txt
index 71dd8ee262384629cb45ff2267bcc0ec7ce4fe29..4ce230da7b55c6493e7c2d22ffd21c10b4bcbd40 100644
--- a/doc/src/region.txt
+++ b/doc/src/region.txt
@@ -59,7 +59,7 @@ keyword = {side} or {units} or {move} or {rotate} or {open} :l
{rotate} args = v_theta Px Py Pz Rx Ry Rz
v_theta = equal-style variable for rotaton of region over time (in radians)
Px,Py,Pz = origin for axis of rotation (distance units)
- Rx,Ry,Rz = axis of rotation vector
+ Rx,Ry,Rz = axis of rotation vector
{open} value = integer from 1-6 corresponding to face index (see below)
:pre
@@ -73,7 +73,7 @@ region 2 sphere 0.0 0.0 0.0 5 side out
region void cylinder y 2 3 5 -5.0 EDGE units box
region 1 prism 0 10 0 10 0 10 2 0 0
region outside union 4 side1 side2 side3 side4
-region 2 sphere 0.0 0.0 0.0 5 side out move v_left v_up NULL
+region 2 sphere 0.0 0.0 0.0 5 side out move v_left v_up NULL
region openbox block 0 10 0 10 0 10 open 5 open 6 units box
region funnel cone z 10 10 2 5 0 10 open 1 units box :pre
diff --git a/doc/src/restart.txt b/doc/src/restart.txt
index 855ee043e06ee14ac6e0097a899e7f0e4f16f73c..38bf79d36741088b18f101a41a6a93e1d32f53f2 100644
--- a/doc/src/restart.txt
+++ b/doc/src/restart.txt
@@ -109,7 +109,7 @@ variables"_variable.html, as examples of useful functions to use in
this context. Other similar math functions could easily be added as
options for "equal-style variables"_variable.html.
-For example, the following commands will write restart files
+For example, the following commands will write restart files
every step from 1100 to 1200, and could be useful for debugging
a simulation where something goes wrong at step 1163:
@@ -119,7 +119,7 @@ restart v_s tmp.restart :pre
:line
See the "read_restart"_read_restart.html command for information about
-what is stored in a restart file.
+what is stored in a restart file.
Restart files can be read by a "read_restart"_read_restart.html
command to restart a simulation from a particular state. Because the
diff --git a/doc/src/run.txt b/doc/src/run.txt
index 0b6e6d2a4ad6e3c4dd4ccb4e2f5faae8de652bce..d6acee4f5f0abcc27eef72689a0b08d4fe495353 100644
--- a/doc/src/run.txt
+++ b/doc/src/run.txt
@@ -21,7 +21,7 @@ keyword = {upto} or {start} or {stop} or {pre} or {post} or {every} :l
{stop} value = N2
N2 = timestep at which last run will end
{pre} value = {no} or {yes}
- {post} value = {no} or {yes}
+ {post} value = {no} or {yes}
{every} values = M c1 c2 ...
M = break the run into M-timestep segments and invoke one or more commands between each segment
c1,c2,...,cN = one or more LAMMPS commands, each enclosed in quotes
@@ -188,7 +188,7 @@ must fit in a signed 32-bit integer, so you are limited to slightly
more than 2 billion steps (2^31) in a single run. When using {upto},
N can be larger than a signed 32-bit integer, however the difference
between N and the current timestep must still be no larger than
-2^31 steps.
+2^31 steps.
However, with or without the {upto} keyword, you can perform
successive runs to run a simulation for any number of steps (ok, up to
diff --git a/doc/src/run_style.txt b/doc/src/run_style.txt
index 04cce536d73802137176defa8ba03e61cfbdce3a..787ea6e1a722601b07d3d77deaf6359d8c62ac92 100644
--- a/doc/src/run_style.txt
+++ b/doc/src/run_style.txt
@@ -43,7 +43,7 @@ style = {verlet} or {verlet/split} or {respa} or {respa/omp} :ulb,l
cut2 = outer cutoff between pair middle and pair outer (distance units)
{outer} value = M
M = which level (1-N) to compute pair outer forces in
- {hybrid} values = M1 M2 ... (as many values as there are hybrid sub-styles
+ {hybrid} values = M1 M2 ... (as many values as there are hybrid sub-styles
M1 = which level (1-N) to compute the first pair_style hybrid sub-style in
M2 = which level (1-N) to compute the second pair_style hybrid sub-style in
M3,etc
@@ -245,7 +245,7 @@ good energy conservation. In real units, for a pure LJ fluid at
liquid density, with a sigma of 3.0 angstroms, and epsilon of 0.1
Kcal/mol, the following settings seem to work well:
-timestep 36.0
+timestep 36.0
run_style respa 3 3 4 inner 1 3.0 4.0 middle 2 6.0 7.0 outer 3 :pre
:line
diff --git a/doc/src/set.txt b/doc/src/set.txt
index 83bab5c06cd0a741f3042ca10aa8cb85de00e2b8..c6fc16640b4885000523516dd8b7deb29c7f2c4f 100644
--- a/doc/src/set.txt
+++ b/doc/src/set.txt
@@ -89,7 +89,7 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
{meso/rho} value = density of SPH particles (need units)
value can be an atom-style variable (see below)
{smd/contact/radius} = radius for short range interactions, i.e. contact and friction
- value can be an atom-style variable (see below)
+ value can be an atom-style variable (see below)
{smd/mass/density} = set particle mass based on volume by providing a mass density
value can be an atom-style variable (see below)
{dpd/theta} value = internal temperature of DPD particles (temperature units)
@@ -294,7 +294,7 @@ Keyword {theta} sets the orientation of selected atoms. The particles
must be line segments as defined by the "atom_style
line"_atom_style.html command. The specified value is used to set the
orientation angle of the line segments with respect to the x axis.
-
+
Keyword {theta/random} randomizes the orientation of theta for the
selected atoms. The particles must be line segments as defined by the
"atom_style line"_atom_style.html command. Random numbers are used in
diff --git a/doc/src/special_bonds.txt b/doc/src/special_bonds.txt
index f51097faafa11d1148a1a17f863f727b28934d54..6924b321a044652d5a469348cfa803e92e243f09 100644
--- a/doc/src/special_bonds.txt
+++ b/doc/src/special_bonds.txt
@@ -178,9 +178,9 @@ bond/create"_fix_bond_create.html command. It can also be used if
molecules will be added to the system, e.g. via the "fix
deposit"_fix_deposit.html, or "fix pour"_fix_pour.html commands, which
will have atoms with more special neighbors than any atom in the
-current system has.
+current system has.
-:line
+:line
NOTE: LAMMPS stores and maintains a data structure with a list of the
1st, 2nd, and 3rd neighbors of each atom (within the bond topology of
@@ -193,7 +193,7 @@ empty space in the list for this N additional 1st, 2nd, or 3rd
neighbors to be added. If you do not do this, you may get an error
when bonds (or molecules) are added.
-:line
+:line
NOTE: If you reuse this command in an input script, you should set all
the options you need each time. This command cannot be used a 2nd
@@ -203,7 +203,7 @@ time incrementally, e.g. to add some extra storage locations via the
special_bonds lj 0.0 1.0 1.0
special_bonds coul 0.0 0.0 1.0
-are not the same as
+are not the same as
special_bonds lj 0.0 1.0 1.0 coul 0.0 0.0 1.0
diff --git a/doc/src/suffix.txt b/doc/src/suffix.txt
index 7450d27baf5a9c086b2a65192de8aff3d15e9d4d..669d483f00ee01b89cfb03fbaa97407abb83a563 100644
--- a/doc/src/suffix.txt
+++ b/doc/src/suffix.txt
@@ -77,11 +77,11 @@ input script command creates a new "atom"_atom_style.html,
If the variant version does not exist, the standard version is
created.
-For "hybrid", two packages are specified. The first is used whenever
-available. If a style with the first suffix is not available, the style
-with the suffix for the second package will be used if available. For
-example, "hybrid intel omp" will use styles from the USER-INTEL package
-as a first choice and styles from the USER-OMP package as a second choice
+For "hybrid", two packages are specified. The first is used whenever
+available. If a style with the first suffix is not available, the style
+with the suffix for the second package will be used if available. For
+example, "hybrid intel omp" will use styles from the USER-INTEL package
+as a first choice and styles from the USER-OMP package as a second choice
if no USER-INTEL variant is available.
If the specified style is {off}, then any previously specified suffix
diff --git a/doc/src/tad.txt b/doc/src/tad.txt
index 8a0bd31c74976b688d055b3a3c7cea39e8301363..056ab73e56334411209416c61e09c22f71bbee97 100644
--- a/doc/src/tad.txt
+++ b/doc/src/tad.txt
@@ -30,7 +30,7 @@ keyword = {min} or {neb} or {min_style} or {neb_style} or {neb_log} :l
{neb} values = ftol N1 N2 Nevery
etol = stopping tolerance for energy (energy units)
ftol = stopping tolerance for force (force units)
- N1 = max # of iterations (timesteps) to run initial NEB
+ N1 = max # of iterations (timesteps) to run initial NEB
N2 = max # of iterations (timesteps) to run barrier-climbing NEB
Nevery = print NEB statistics every this many timesteps
{neb_style} value = {quickmin} or {fire}
@@ -189,7 +189,7 @@ zero upon entering each new basin. The event status is {E} when an
event is executed, and is {D} for an event that is detected, while
{DF} is for a detected event that is also the earliest (first) event
at the low temperature.
-
+
The time margin is the ratio of the high temperature time in the
current basin to the stopping time. This last number can be used to
judge whether the stopping time is too short or too long (see above).
@@ -201,12 +201,12 @@ high-temperature time since entering the current basin, scaled by an
exponential factor that depends on the hi/lo temperature ratio and the
energy barrier for that event.
-On lines for executed events, with status {E}, the global event number
-is incremented by one,
-the local event number and time margin are reset to zero,
-while the global event number, energy barrier, and
-{delt_lo} match the last event with status {DF}
-in the immediately preceding block of detected events.
+On lines for executed events, with status {E}, the global event number
+is incremented by one,
+the local event number and time margin are reset to zero,
+while the global event number, energy barrier, and
+{delt_lo} match the last event with status {DF}
+in the immediately preceding block of detected events.
The low-temperature event time {t_lo} is incremented by {delt_lo}.
NEB statistics are written to the file specified by the {neb_log}
@@ -296,7 +296,7 @@ deposit"_fix_deposit.html.
"temper"_temper.html, "neb"_neb.html,
"prd"_prd.html
-[Default:]
+[Default:]
The option defaults are {min} = 0.1 0.1 40 50, {neb} = 0.01 100 100
10, {neb_style} = {quickmin}, {neb_step} = the same timestep set by
@@ -305,7 +305,7 @@ the "timestep"_timestep.html command, and {neb_log} = "none".
:line
:link(Voter)
-[(Voter)] Sorensen and Voter, J Chem Phys, 112, 9599 (2000)
+[(Voter)] Sorensen and Voter, J Chem Phys, 112, 9599 (2000)
:link(Voter2)
[(Voter2)] Voter, Montalenti, Germann, Annual Review of Materials
diff --git a/doc/src/temper.txt b/doc/src/temper.txt
index 22c82c4195552977e375d775e2fdf78ef07b3028..be7edfba43ba54c3fb1ce4592a1bf69df4428a6b 100644
--- a/doc/src/temper.txt
+++ b/doc/src/temper.txt
@@ -17,7 +17,7 @@ M = attempt a tempering swap every this many steps
temp = initial temperature for this ensemble
fix-ID = ID of the fix that will control temperature during the run
seed1 = random # seed used to decide on adjacent temperature to partner with
-seed2 = random # seed for Boltzmann factor in Metropolis swap
+seed2 = random # seed for Boltzmann factor in Metropolis swap
index = which temperature (0 to N-1) I am simulating (optional) :ul
[Examples:]
diff --git a/doc/src/thermo_style.txt b/doc/src/thermo_style.txt
index 3ee4fc83305fd5d6cdd7b2f0f6ca2cb7b2a0928f..4c9811db60a7e9f1889461b971845d3bb5c5a07e 100644
--- a/doc/src/thermo_style.txt
+++ b/doc/src/thermo_style.txt
@@ -71,13 +71,13 @@ args = list of arguments for a particular style :l
fnorm = length of force vector for all atoms
nbuild = # of neighbor list builds
ndanger = # of dangerous neighbor list builds
- cella,cellb,cellc = periodic cell lattice constants a,b,c
+ cella,cellb,cellc = periodic cell lattice constants a,b,c
cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
c_ID = global scalar value calculated by a compute with ID
- c_ID\[I\] = Ith component of global vector calculated by a compute with ID, I can include wildcard (see below)
+ c_ID\[I\] = Ith component of global vector calculated by a compute with ID, I can include wildcard (see below)
c_ID\[I\]\[J\] = I,J component of global array calculated by a compute with ID
f_ID = global scalar value calculated by a fix with ID
- f_ID\[I\] = Ith component of global vector calculated by a fix with ID, I can include wildcard (see below)
+ f_ID\[I\] = Ith component of global vector calculated by a fix with ID, I can include wildcard (see below)
f_ID\[I\]\[J\] = I,J component of global array calculated by a fix with ID
v_name = value calculated by an equal-style variable with name
v_name\[I\] = value calculated by a vector-style variable with name :pre
diff --git a/doc/src/timer.txt b/doc/src/timer.txt
index 201ef12df1091b607df5343729f112e91877cea8..c37798cff3ef3bcd5e6863c3c79dd88131fa446d 100644
--- a/doc/src/timer.txt
+++ b/doc/src/timer.txt
@@ -16,7 +16,7 @@ timer args :pre
{off} = do not collect or print any timing information
{loop} = collect only the total time for the simulation loop
{normal} = collect timer information broken down by sections (default)
- {full} = like {normal} but also include CPU and thread utilzation
+ {full} = like {normal} but also include CPU and thread utilzation
{sync} = explicitly synchronize MPI tasks between sections
{nosync} = do not synchronize MPI tasks between sections (default)
{timeout} elapse = set walltime limit to {elapse}
@@ -62,7 +62,7 @@ This can be convenient when runs have to confirm to time limits,
e.g. when running under a batch system and you want to maximize
the utilization of the batch time slot, especially when the time
per timestep varies and is thus difficult to predict how many
-steps a simulation can perform, or for difficult to converge
+steps a simulation can perform, or for difficult to converge
minimizations. The timeout {elapse} value should be somewhat smaller
than the time requested from the batch system, as there is usually
some overhead to launch jobs, and it may be advisable to write
diff --git a/doc/src/timestep.txt b/doc/src/timestep.txt
index afcfc3b4165adca3a7699974907791fcb68a9465..639ad6f31136ff9a34f085b8d254b983a9e1ba4d 100644
--- a/doc/src/timestep.txt
+++ b/doc/src/timestep.txt
@@ -16,7 +16,7 @@ dt = timestep size (time units) :ul
[Examples:]
-timestep 2.0
+timestep 2.0
timestep 0.003 :pre
[Description:]
diff --git a/doc/src/tutorial_drude.txt b/doc/src/tutorial_drude.txt
index 10de99a80cb08f32598459ac60e4dc1bb4d17846..58a3fae5c5176dd1187349bde189a98f106389d3 100644
--- a/doc/src/tutorial_drude.txt
+++ b/doc/src/tutorial_drude.txt
@@ -121,7 +121,7 @@ You can use the {polarizer} tool (Python script distributed with the
USER-DRUDE package) to convert a non-polarizable data file (here
{data.102494.lmp}) to a polarizable data file ({data-p.lmp})
-polarizer -q -f phenol.dff data.102494.lmp data-p.lmp :pre
+polarizer -q -f phenol.dff data.102494.lmp data-p.lmp :pre
This will automatically insert the new atoms and bonds.
The masses and charges of DCs and DPs are computed
@@ -327,7 +327,7 @@ pair_coeff 7 7 thole 1.360 2.510
pair_coeff 7 8 thole 0.926 1.590
pair_coeff 8 8 thole 0.630 0.670 :pre
-For the {thole} pair style the coefficients are
+For the {thole} pair style the coefficients are
the atom polarizability in units of cubic length :olb,l
the screening factor of the Thole function (optional, default value
@@ -456,7 +456,7 @@ fix INVERSE all drude/transform/inverse :pre
154511 (2010).
:link(Jiang)
-[(Jiang)] Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux,
+[(Jiang)] Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux,
J Phys Chem Lett, 2, 87-92 (2011).
:link(Thole)
diff --git a/doc/src/units.txt b/doc/src/units.txt
index 253168bdc2a254b36f7ccb61d4332592514a7b45..87436b6307196f1d20f72411b34ca67c0fc04b55 100644
--- a/doc/src/units.txt
+++ b/doc/src/units.txt
@@ -70,7 +70,7 @@ pressure = reduced LJ pressure, where P* = P sigma^3 / epsilon
dynamic viscosity = reduced LJ viscosity, where eta* = eta sigma^3 / epsilon / tau
charge = reduced LJ charge, where q* = q / (4 pi perm0 sigma epsilon)^1/2
dipole = reduced LJ dipole, moment where *mu = mu / (4 pi perm0 sigma^3 epsilon)^1/2
-electric field = force/charge, where E* = E (4 pi perm0 sigma epsilon)^1/2 sigma / epsilon
+electric field = force/charge, where E* = E (4 pi perm0 sigma epsilon)^1/2 sigma / epsilon
density = mass/volume, where rho* = rho sigma^dim :ul
Note that for LJ units, the default mode of thermodyamic output via
@@ -86,8 +86,8 @@ For style {real}, these are the units:
mass = grams/mole
distance = Angstroms
time = femtoseconds
-energy = Kcal/mole
-velocity = Angstroms/femtosecond
+energy = Kcal/mole
+velocity = Angstroms/femtosecond
force = Kcal/mole-Angstrom
torque = Kcal/mole
temperature = Kelvin
@@ -95,7 +95,7 @@ pressure = atmospheres
dynamic viscosity = Poise
charge = multiple of electron charge (1.0 is a proton)
dipole = charge*Angstroms
-electric field = volts/Angstrom
+electric field = volts/Angstrom
density = gram/cm^dim :ul
For style {metal}, these are the units:
@@ -104,7 +104,7 @@ mass = grams/mole
distance = Angstroms
time = picoseconds
energy = eV
-velocity = Angstroms/picosecond
+velocity = Angstroms/picosecond
force = eV/Angstrom
torque = eV
temperature = Kelvin
@@ -129,7 +129,7 @@ pressure = Pascals
dynamic viscosity = Pascal*second
charge = Coulombs (1.6021765e-19 is a proton)
dipole = Coulombs*meters
-electric field = volts/meter
+electric field = volts/meter
density = kilograms/meter^dim :ul
For style {cgs}, these are the units:
@@ -146,7 +146,7 @@ pressure = dyne/cm^2 or barye = 1.0e-6 bars
dynamic viscosity = Poise
charge = statcoulombs or esu (4.8032044e-10 is a proton)
dipole = statcoul-cm = 10^18 debye
-electric field = statvolt/cm or dyne/esu
+electric field = statvolt/cm or dyne/esu
density = grams/cm^dim :ul
For style {electron}, these are the units:
@@ -177,7 +177,7 @@ pressure = picogram/(micrometer-microsecond^2)
dynamic viscosity = picogram/(micrometer-microsecond)
charge = picocoulombs (1.6021765e-7 is a proton)
dipole = picocoulomb-micrometer
-electric field = volt/micrometer
+electric field = volt/micrometer
density = picograms/micrometer^dim :ul
For style {nano}, these are the units:
@@ -194,7 +194,7 @@ pressure = attogram/(nanometer-nanosecond^2)
dynamic viscosity = attogram/(nanometer-nanosecond)
charge = multiple of electron charge (1.0 is a proton)
dipole = charge-nanometer
-electric field = volt/nanometer
+electric field = volt/nanometer
density = attograms/nanometer^dim :ul
The units command also sets the timestep size and neighbor skin
@@ -205,7 +205,7 @@ For style {real} these are dt = 1.0 fmsec and skin = 2.0 Angstroms.
For style {metal} these are dt = 0.001 psec and skin = 2.0 Angstroms.
For style {si} these are dt = 1.0e-8 sec and skin = 0.001 meters.
For style {cgs} these are dt = 1.0e-8 sec and skin = 0.1 cm.
-For style {electron} these are dt = 0.001 fmsec and skin = 2.0 Bohr.
+For style {electron} these are dt = 0.001 fmsec and skin = 2.0 Bohr.
For style {micro} these are dt = 2.0 microsec and skin = 0.1 micrometers.
For style {nano} these are dt = 0.00045 nanosec and skin = 0.1 nanometers. :ul
diff --git a/doc/src/variable.txt b/doc/src/variable.txt
index e4f2a8d0678160356b242698bc3c88af09a9a158..876c6bd4aec914a191246e99f75923a32a6cc47e 100644
--- a/doc/src/variable.txt
+++ b/doc/src/variable.txt
@@ -51,8 +51,8 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st
math functions = sqrt(x), exp(x), ln(x), log(x), abs(x),
sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x),
random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x)
- ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z),
- stride(x,y,z), stride2(x,y,z,a,b,c),
+ ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z),
+ stride(x,y,z), stride2(x,y,z,a,b,c),
vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
group functions = count(group), mass(group), charge(group),
xcm(group,dim), vcm(group,dim), fcm(group,dim),
@@ -62,7 +62,7 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st
region functions = count(group,region), mass(group,region), charge(group,region),
xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region),
bound(group,dir,region), gyration(group,region), ke(group,reigon),
- angmom(group,dim,region), torque(group,dim,region),
+ angmom(group,dim,region), torque(group,dim,region),
inertia(group,dimdim,region), omega(group,dim,region)
special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
feature functions = is_active(category,feature,exact), is_defined(category,id,exact)
@@ -594,7 +594,7 @@ vector. For example, "sqrt(natoms)" is the sqrt() of a scalar, where
sqrt() of the product of one atom's y and z coordinates.
Most of the math functions perform obvious operations. The ln() is
-the natural log; log() is the base 10 log.
+the natural log; log() is the base 10 log.
The random(x,y,z) function takes 3 arguments: x = lo, y = hi, and z =
seed. It generates a uniform random number between lo and hi. The
@@ -1065,7 +1065,7 @@ Variable References :h4
Variable references access quantities stored or calculated by other
variables, which will cause those variables to be evaluated. The name
in the reference should be replaced by the name of a variable defined
-elsewhere in the input script.
+elsewhere in the input script.
As discussed on this doc page, equal-style variables generate a single
global numeric value, vector-style variables gerarate a vector of
diff --git a/doc/src/velocity.txt b/doc/src/velocity.txt
index 27b83a015bc5ab3313362b2f12c28072d80f0d5f..70ddb559fa9efdc7f4414b47ed0d1dd0545980d0 100644
--- a/doc/src/velocity.txt
+++ b/doc/src/velocity.txt
@@ -35,10 +35,10 @@ zero or more keyword/value pairs may be appended :l
keyword = {dist} or {sum} or {mom} or {rot} or {temp} or {bias} or {loop} or {units} :l
{dist} value = {uniform} or {gaussian}
{sum} value = {no} or {yes}
- {mom} value = {no} or {yes}
- {rot} value = {no} or {yes}
+ {mom} value = {no} or {yes}
+ {rot} value = {no} or {yes}
{temp} value = temperature compute ID
- {bias} value = {no} or {yes}
+ {bias} value = {no} or {yes}
{loop} value = {all} or {local} or {geom}
{rigid} value = fix-ID
fix-ID = ID of rigid body fix
@@ -219,7 +219,7 @@ fix"_fix_rigid.html variants which defines a set of rigid bodies. The
zeroing of linear or angular momentum is then performed for each rigid
body defined by the fix, as described above.
-The {units} keyword is used by {set} and {ramp}. If units = box,
+The {units} keyword is used by {set} and {ramp}. If units = box,
the velocities and coordinates specified in the velocity command are
in the standard units described by the "units"_units.html command
(e.g. Angstroms/fmsec for real units). If units = lattice, velocities
diff --git a/doc/src/write_coeff.txt b/doc/src/write_coeff.txt
index 58624c9a87164fc0a0161123a7849d588322684b..764e119a9d1d310ae5f969a9163d1ec5753ebe1d 100644
--- a/doc/src/write_coeff.txt
+++ b/doc/src/write_coeff.txt
@@ -21,7 +21,7 @@ write_coeff polymer.coeff :pre
[Description:]
Write a text format file with the currently defined force field
-coefficients in a way, that it can be read by LAMMPS with the
+coefficients in a way, that it can be read by LAMMPS with the
"include"_include.html command. In combination with the nocoeff
option of "write_data"_write_data.html this can be used to move
the Coeffs sections from a data file into a separate file.
diff --git a/doc/src/write_dump.txt b/doc/src/write_dump.txt
index a4ed7b166459d9978fe7cf78bd018f05fa65a83a..cf8302121c71efe321b3010f635f7db02a517f5b 100644
--- a/doc/src/write_dump.txt
+++ b/doc/src/write_dump.txt
@@ -5,7 +5,7 @@
:link(lc,Section_commands.html#comm)
:line
-
+
write_dump command :h3
[Syntax:]
@@ -26,7 +26,7 @@ write_dump all atom dump.atom
write_dump subgroup atom dump.run.bin
write_dump all custom dump.myforce.* id type x y vx fx
write_dump flow custom dump.%.myforce id type c_myF\[3\] v_ke modify sort id
-write_dump all xyz system.xyz modify sort id elements O H
+write_dump all xyz system.xyz modify sort id elements O H
write_dump all image snap*.jpg type type size 960 960 modify backcolor white
write_dump all image snap*.jpg element element &
bond atom 0.3 shiny 0.1 ssao yes 6345 0.2 size 1600 1600 &
diff --git a/examples/balance/log.27Sep16.balance.bond.fast.g++.4 b/examples/balance/log.27Sep16.balance.bond.fast.g++.4
deleted file mode 100644
index be17588d59c5473d2a3cde0c03711ae0e971d442..0000000000000000000000000000000000000000
--- a/examples/balance/log.27Sep16.balance.bond.fast.g++.4
+++ /dev/null
@@ -1,225 +0,0 @@
-LAMMPS (26 Sep 2016)
-# 2d circle of particles inside a box with LJ walls
-
-variable b index 0
-
-variable x index 50
-variable y index 20
-variable d index 20
-variable v index 5
-variable w index 2
-
-units lj
-dimension 2
-atom_style bond
-boundary f f p
-
-lattice hex 0.85
-Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
-region box block 0 $x 0 $y -0.5 0.5
-region box block 0 50 0 $y -0.5 0.5
-region box block 0 50 0 20 -0.5 0.5
-create_box 1 box bond/types 1 extra/bond/per/atom 6
-Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
- 2 by 2 by 1 MPI processor grid
-region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
-region circle sphere 11 6.7735026918962581988 0.0 10
-create_atoms 1 region circle
-Created 361 atoms
-mass 1 1.0
-
-velocity all create 0.5 87287 loop geom
-velocity all set $v $w 0 sum yes
-velocity all set 5 $w 0 sum yes
-velocity all set 5 2 0 sum yes
-
-pair_style lj/cut 2.5
-pair_coeff 1 1 10.0 1.0 2.5
-
-bond_style harmonic
-bond_coeff 1 10.0 1.2
-
-# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
-
-special_bonds lj/coul 0 1 1
- 0 = max # of 1-2 neighbors
- 1 = max # of special neighbors
-create_bonds all all 1 1.0 1.5
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2.8
- ghost atom cutoff = 2.8
- binsize = 1.4 -> bins = 42 29 1
-Added 1014 bonds, new total = 1014
- 6 = max # of 1-2 neighbors
- 6 = max # of special neighbors
-
-neighbor 0.3 bin
-neigh_modify delay 0 every 1 check yes
-
-fix 1 all nve
-
-fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
-fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
-fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
-fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
-
-comm_style tiled
-comm_modify cutoff 7.5
-fix 10 all balance 50 0.9 rcb
-
-#compute 1 all property/atom proc
-#variable p atom (c_1%10)+1
-#dump 2 all custom 50 tmp.dump id v_p x y z
-
-#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
-#variable colors string # "red green blue yellow white # purple pink orange lime gray"
-#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
-
-thermo_style custom step temp epair press f_10[3] f_10
-thermo 100
-
-run 10000
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2.8
- ghost atom cutoff = 7.5
- binsize = 1.4 -> bins = 42 29 1
-Memory usage per processor = 4.49421 Mbytes
-Step Temp E_pair Press f_10[3] f_10
- 0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
- 100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102
- 200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906
- 300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906
- 400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102
- 500 37.154928 -24.096947 3.2656178 1.3296399 1.0193906
- 600 35.059889 -21.524278 2.3728491 1.3296399 1.0083102
- 700 36.70511 -21.983922 3.299538 1.3296399 1.0083102
- 800 39.54394 -25.667546 4.3058382 1.3961219 1.0083102
- 900 37.868974 -24.379807 5.3176538 1.3518006 1.0083102
- 1000 36.721328 -23.341363 5.8700266 1.3407202 1.0083102
- 1100 35.646239 -23.3255 3.3762843 1.1855956 1.0083102
- 1200 31.452912 -20.792985 5.4901357 1.1966759 1.0083102
- 1300 32.276549 -21.245929 6.4153084 1.2077562 1.0193906
- 1400 29.452751 -20.724401 2.174752 1.1855956 1.0083102
- 1500 28.014757 -18.893532 1.7482766 1.1634349 1.0083102
- 1600 26.222645 -16.78953 0.93944237 1.1966759 1.0304709
- 1700 25.711888 -15.792639 0.20021405 1.0969529 1.0083102
- 1800 24.412639 -13.217606 0.7091708 1.1966759 1.0083102
- 1900 25.644324 -13.020594 1.3661224 1.1412742 1.0083102
- 2000 24.556667 -13.580087 0.80121134 1.0637119 1.0083102
- 2100 25.23657 -13.560862 1.2349706 1.1191136 1.0193906
- 2200 26.456985 -13.804729 1.27046 1.1412742 1.0193906
- 2300 26.416685 -13.212452 1.4096744 1.1412742 1.0083102
- 2400 25.472914 -12.472527 1.5408641 1.1412742 1.0083102
- 2500 25.216305 -12.597474 0.84328282 1.1412742 1.0083102
- 2600 24.107024 -12.455199 1.5587978 1.2409972 1.0193906
- 2700 26.840175 -15.533209 1.2944973 1.1745152 1.0083102
- 2800 26.149759 -14.83948 4.0371126 1.0747922 1.0083102
- 2900 24.651151 -14.934342 2.7634302 1.0747922 1.0193906
- 3000 21.873123 -13.366381 -0.18605935 1.1301939 1.0083102
- 3100 19.974658 -10.620844 -0.16366371 1.0637119 1.0193906
- 3200 20.926558 -10.336663 -0.73116364 1.1080332 1.0083102
- 3300 20.473772 -10.588752 -0.66017168 1.0858726 1.0304709
- 3400 22.476649 -11.87982 1.0141731 1.0747922 1.0083102
- 3500 24.02361 -12.532787 1.4116935 1.1191136 1.0083102
- 3600 22.922792 -12.328391 -0.27783338 1.0969529 1.0083102
- 3700 21.772971 -10.716922 0.95739835 1.1523546 1.0083102
- 3800 21.597174 -10.839031 0.67958603 1.1191136 1.0193906
- 3900 21.883448 -11.258422 -0.40592732 1.0637119 1.0193906
- 4000 22.815486 -10.891868 1.6123322 1.1301939 1.0193906
- 4100 23.276599 -11.400134 0.65653972 1.0415512 1.0193906
- 4200 22.543441 -11.530245 0.074132899 1.1523546 1.0193906
- 4300 22.863379 -10.809451 0.27552824 1.1412742 1.0193906
- 4400 22.475073 -11.125735 1.7708547 1.1191136 1.0193906
- 4500 23.500125 -11.680919 0.91347563 1.0858726 1.0083102
- 4600 21.1812 -11.767353 0.095659263 1.1191136 1.0193906
- 4700 22.950759 -12.108158 0.083009642 1.1966759 1.0083102
- 4800 22.12306 -11.455893 0.47932308 1.1080332 1.0083102
- 4900 23.297573 -11.823246 0.93733479 1.0969529 1.0083102
- 5000 22.98743 -12.014836 0.36186604 1.1080332 1.0083102
- 5100 23.081456 -11.54226 0.73473004 1.0747922 1.0193906
- 5200 20.980311 -11.493036 -0.71555187 1.0637119 1.0193906
- 5300 21.468406 -11.18497 0.54579843 1.0304709 1.0193906
- 5400 22.75839 -10.856825 0.94407228 1.1191136 1.0083102
- 5500 22.705652 -12.112469 0.4753399 1.1412742 1.0083102
- 5600 22.391177 -12.530712 1.0180383 1.1412742 1.0083102
- 5700 21.832834 -11.368512 0.88281166 1.0415512 1.0083102
- 5800 22.850002 -11.948876 -0.46874747 1.0747922 1.0083102
- 5900 21.135991 -12.358431 -0.48932559 1.0526316 1.0193906
- 6000 22.071115 -11.433484 0.49653696 1.0747922 1.0304709
- 6100 21.91427 -11.458553 -0.030708226 1.0637119 1.0193906
- 6200 24.173206 -13.110269 -0.13661363 1.1412742 1.0083102
- 6300 22.204413 -11.373556 1.6254012 1.0747922 1.0304709
- 6400 23.259022 -11.634614 1.4472592 1.1412742 1.0193906
- 6500 22.185287 -11.606998 0.66488201 1.0415512 1.0083102
- 6600 21.329653 -10.989853 0.31700842 1.1301939 1.0083102
- 6700 21.903749 -10.335477 1.3749575 1.0637119 1.0083102
- 6800 21.188714 -10.545014 1.3448408 1.0415512 1.0083102
- 6900 22.683005 -11.254371 0.5048545 1.1523546 1.0193906
- 7000 21.224439 -9.7325551 0.71666112 1.0637119 1.0083102
- 7100 21.712624 -10.594397 0.3657261 1.0858726 1.0193906
- 7200 22.115857 -10.479237 0.95528164 1.0969529 1.0193906
- 7300 22.075732 -11.255 -0.35340754 1.0526316 1.0193906
- 7400 21.659767 -10.238454 -0.063639729 1.1523546 1.0083102
- 7500 21.966354 -10.654264 0.36298903 1.0747922 1.0083102
- 7600 21.541195 -11.151416 0.96453416 1.1080332 1.0193906
- 7700 23.517228 -12.266781 0.49603585 1.1523546 1.0193906
- 7800 21.665911 -11.832323 0.47104209 1.1080332 1.0083102
- 7900 23.469372 -12.358423 -0.757413 1.0747922 1.0193906
- 8000 21.699467 -11.462824 -0.73009236 1.0415512 1.0083102
- 8100 21.583783 -10.21474 0.98837038 1.0969529 1.0193906
- 8200 21.804998 -10.916922 -0.53268178 1.0858726 1.0083102
- 8300 21.291145 -10.875356 0.81277146 1.0858726 1.0193906
- 8400 21.939964 -10.726547 0.95830844 1.0415512 1.0193906
- 8500 23.600157 -11.041255 -0.14583876 1.0747922 1.0083102
- 8600 22.37787 -10.946852 1.0360646 1.0415512 1.0083102
- 8700 23.591205 -11.524803 1.1877377 1.0526316 1.0304709
- 8800 22.567007 -11.4629 0.4360461 1.0526316 1.0083102
- 8900 22.11289 -11.772849 -0.019132631 1.0304709 1.0193906
- 9000 22.814946 -11.705633 0.59029789 1.0747922 1.0083102
- 9100 22.58487 -11.431283 0.9884223 1.1634349 1.0083102
- 9200 23.283939 -11.825534 0.68358625 1.0637119 1.0083102
- 9300 23.292444 -11.365494 0.78631005 1.0526316 1.0083102
- 9400 21.748634 -10.16176 0.59185916 1.0969529 1.0083102
- 9500 21.644797 -10.00944 1.1450108 1.0637119 1.0304709
- 9600 23.01957 -10.683211 1.5735291 1.0637119 1.0193906
- 9700 21.207989 -10.344668 0.34401867 1.0969529 1.0083102
- 9800 22.035363 -10.849581 -0.14118639 1.0304709 1.0083102
- 9900 21.839653 -10.008407 0.96570633 1.0526316 1.0193906
- 10000 22.845561 -10.238723 0.74236932 1.0858726 1.0083102
-Loop time of 0.812716 on 4 procs for 10000 steps with 361 atoms
-
-Performance: 5315508.362 tau/day, 12304.418 timesteps/s
-98.9% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.12434 | 0.13482 | 0.14506 | 2.5 | 16.59
-Bond | 0.053339 | 0.058165 | 0.062916 | 1.9 | 7.16
-Neigh | 0.28554 | 0.29233 | 0.29933 | 0.9 | 35.97
-Comm | 0.16602 | 0.19226 | 0.21833 | 4.3 | 23.66
-Output | 0.0017536 | 0.0019155 | 0.0022504 | 0.4 | 0.24
-Modify | 0.040126 | 0.040341 | 0.04054 | 0.1 | 4.96
-Other | | 0.09288 | | | 11.43
-
-Nlocal: 90.25 ave 91 max 90 min
-Histogram: 3 0 0 0 0 0 0 0 0 1
-Nghost: 198.25 ave 206 max 191 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Neighs: 667.75 ave 751 max 627 min
-Histogram: 2 0 1 0 0 0 0 0 0 1
-
-Total # of neighbors = 2671
-Ave neighs/atom = 7.39889
-Ave special neighs/atom = 5.61773
-Neighbor list builds = 4832
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/balance/log.27Sep16.balance.g++.4 b/examples/balance/log.27Sep16.balance.g++.4
deleted file mode 100644
index 9db38f9817249f2d6197687522b39fb5a87d3dec..0000000000000000000000000000000000000000
--- a/examples/balance/log.27Sep16.balance.g++.4
+++ /dev/null
@@ -1,202 +0,0 @@
-LAMMPS (26 Sep 2016)
-# 2d circle of particles inside a box with LJ walls
-
-variable b index 0
-
-variable x index 50
-variable y index 20
-variable d index 20
-variable v index 5
-variable w index 2
-
-units lj
-dimension 2
-atom_style atomic
-boundary f f p
-
-lattice hex 0.85
-Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
-region box block 0 $x 0 $y -0.5 0.5
-region box block 0 50 0 $y -0.5 0.5
-region box block 0 50 0 20 -0.5 0.5
-create_box 1 box
-Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
- 2 by 2 by 1 MPI processor grid
-region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
-region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
-region circle sphere 11 6.7735026918962581988 0.0 10
-create_atoms 1 region circle
-Created 361 atoms
-mass 1 1.0
-
-velocity all create 0.5 87287 loop geom
-velocity all set $v $w 0 sum yes
-velocity all set 5 $w 0 sum yes
-velocity all set 5 2 0 sum yes
-
-pair_style lj/cut 2.5
-pair_coeff 1 1 10.0 1.0 2.5
-
-neighbor 0.3 bin
-neigh_modify delay 0 every 1 check yes
-
-fix 1 all nve
-
-fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
-fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
-fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
-fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
-
-comm_style tiled
-fix 10 all balance 50 0.9 rcb
-
-#compute 1 all property/atom proc
-#variable p atom c_1%10
-#dump 2 all custom 50 tmp.dump id v_p x y z
-
-#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
-#variable colors string # "red green blue yellow white # purple pink orange lime gray"
-#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
-
-thermo_style custom step temp epair press f_10[3] f_10
-thermo 100
-
-run 10000
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 0 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 2.8
- ghost atom cutoff = 2.8
- binsize = 1.4 -> bins = 42 29 1
-Memory usage per processor = 2.48839 Mbytes
-Step Temp E_pair Press f_10[3] f_10
- 0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
- 100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709
- 200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102
- 300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906
- 400 26.522239 -29.965537 6.6787858 1.1855956 1.0193906
- 500 25.725591 -29.168034 0.67065285 1.2520776 1.0083102
- 600 26.247693 -29.692706 7.9887712 1.3074792 1.0083102
- 700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102
- 800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102
- 900 23.635295 -27.372963 9.029962 1.1634349 1.0083102
- 1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906
- 1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906
- 1200 17.214459 -20.726965 6.3578917 1.0304709 1.0193906
- 1300 16.424084 -19.757322 3.9028131 1.1191136 1.0083102
- 1400 15.026954 -18.109911 1.7623684 1.0858726 1.0193906
- 1500 13.640678 -16.740794 1.5347425 1.0858726 1.0193906
- 1600 13.618211 -16.610276 1.9480883 1.0747922 1.0083102
- 1700 13.266465 -16.300632 1.6890777 1.0637119 1.0193906
- 1800 12.178444 -15.175544 2.1018989 1.0304709 1.0083102
- 1900 12.131633 -15.075269 2.0174899 1.0526316 1.0193906
- 2000 12.290785 -15.185923 1.8747772 1.0415512 1.0193906
- 2100 12.02255 -14.947108 1.086185 1.0747922 1.0083102
- 2200 11.733238 -14.620414 0.93934447 1.0526316 1.0193906
- 2300 12.180779 -15.092283 1.1969416 1.0526316 1.0083102
- 2400 11.721247 -14.503377 1.3759878 1.1080332 1.0083102
- 2500 11.609116 -14.371603 2.0315139 1.0747922 1.0083102
- 2600 11.712503 -14.494711 1.7236598 1.0415512 1.0193906
- 2700 10.932816 -13.665751 1.2772732 1.0415512 1.0083102
- 2800 10.418752 -13.183889 1.2940564 1.0415512 1.0193906
- 2900 10.668297 -13.404525 0.90378659 1.0304709 1.0083102
- 3000 10.562215 -13.581566 1.0507999 1.0083102 1.0193906
- 3100 10.283188 -13.016565 1.0685664 1.0526316 1.0193906
- 3200 10.424678 -13.136756 1.4038511 1.0193906 1.0083102
- 3300 10.207304 -12.901323 1.3077174 1.0415512 1.0193906
- 3400 10.143301 -12.802915 1.2776266 1.0415512 1.0193906
- 3500 9.8449452 -12.507639 1.5455496 1.0637119 1.0083102
- 3600 9.5629038 -12.204164 0.84971204 1.0304709 1.0083102
- 3700 9.1851938 -11.809431 1.0102805 1.0304709 1.0193906
- 3800 9.3305969 -11.989086 0.69923461 1.0193906 1.0083102
- 3900 9.2415243 -11.880498 1.2471235 1.0637119 1.0193906
- 4000 8.8240051 -11.417696 0.60781901 1.0304709 1.0083102
- 4100 8.9126422 -11.503716 0.96900558 1.0083102 1.0083102
- 4200 8.3738185 -10.93925 0.84927158 1.0193906 1.0083102
- 4300 8.2401487 -10.90291 0.97775564 1.0083102 1.0083102
- 4400 8.061288 -10.722169 1.4106859 1.0193906 1.0193906
- 4500 7.8900038 -10.422818 0.67651486 1.0193906 1.0193906
- 4600 7.8306694 -10.363812 0.83437455 1.0193906 1.0193906
- 4700 8.1116499 -10.712008 0.58885383 1.0304709 1.0193906
- 4800 8.0508103 -10.576232 0.52562827 1.0193906 1.0083102
- 4900 7.8161815 -10.368333 0.89724847 1.0415512 1.0083102
- 5000 7.4940002 -9.9763835 1.215446 1.0304709 1.0083102
- 5100 7.9981403 -10.510786 1.0948502 1.0304709 1.0193906
- 5200 7.7674668 -10.259031 0.81850586 1.0304709 1.0193906
- 5300 7.9627913 -10.465018 0.75004253 1.0304709 1.0083102
- 5400 7.8093696 -10.371624 0.75451812 1.0193906 1.0083102
- 5500 8.1189569 -10.623288 0.91908416 1.0304709 1.0083102
- 5600 7.5970957 -10.070305 0.84265844 1.0415512 1.0083102
- 5700 7.4322203 -9.9176252 0.32608772 1.0304709 1.0083102
- 5800 7.8210607 -10.311444 0.95696619 1.0304709 1.0083102
- 5900 7.6181913 -10.111225 1.1341946 1.0193906 1.0083102
- 6000 7.2217555 -9.7122281 0.75858423 1.0637119 1.0083102
- 6100 7.3643302 -9.851242 0.5240439 1.0193906 1.0193906
- 6200 7.0281589 -9.4834454 0.59523945 1.0526316 1.0193906
- 6300 7.1383115 -9.6099868 0.87558078 1.0193906 1.0193906
- 6400 7.2136999 -9.6965877 0.88426542 1.0304709 1.0083102
- 6500 7.1710521 -9.7082917 1.2055959 1.0415512 1.0193906
- 6600 7.4150515 -9.9376614 0.48201097 1.0304709 1.0083102
- 6700 6.8701427 -9.3844769 0.72785561 1.0526316 1.0193906
- 6800 6.8486978 -9.3256413 0.93231327 1.0193906 1.0083102
- 6900 6.583533 -9.0068813 0.51281911 1.0193906 1.0193906
- 7000 6.7199396 -9.1773668 0.12636874 1.0193906 1.0083102
- 7100 6.5193695 -8.9553058 1.0423295 1.0083102 1.0193906
- 7200 6.4868896 -8.9090695 0.49867926 1.0083102 1.0193906
- 7300 6.2975635 -8.7775483 0.49072731 1.0415512 1.0083102
- 7400 6.4966155 -8.9410837 0.52952897 1.0193906 1.0083102
- 7500 6.7100139 -9.166691 0.82930078 1.0193906 1.0083102
- 7600 6.3569418 -8.7843554 0.93473251 1.0193906 1.0083102
- 7700 6.122789 -8.5434369 0.33725874 1.0526316 1.0083102
- 7800 6.0249595 -8.4453069 0.52784464 1.0193906 1.0083102
- 7900 6.6673238 -9.1166487 0.93753595 1.0193906 1.0083102
- 8000 6.4177253 -8.8896071 0.57421674 1.0193906 1.0193906
- 8100 5.965959 -8.3655023 0.42043964 1.0304709 1.0193906
- 8200 6.3325216 -8.758339 0.76723151 1.0193906 1.0193906
- 8300 6.4992751 -8.943922 0.86331769 1.0526316 1.0193906
- 8400 6.1834495 -8.6059885 0.43133079 1.0415512 1.0193906
- 8500 6.2567239 -8.6758815 0.8551113 1.0083102 1.0193906
- 8600 6.1232623 -8.5905174 0.6014726 1.0304709 1.0083102
- 8700 6.6650376 -9.0949995 0.46866086 1.0637119 1.0193906
- 8800 6.6103957 -9.0116868 0.84371859 1.0083102 1.0193906
- 8900 5.8867946 -8.3162884 0.64216189 1.0415512 1.0193906
- 9000 5.685369 -8.0652138 0.32067903 1.0304709 1.0083102
- 9100 6.2783881 -8.6826466 0.36419567 1.0415512 1.0304709
- 9200 6.0162211 -8.4584809 0.58707128 1.0083102 1.0083102
- 9300 5.9900511 -8.3949266 0.62037401 1.0304709 1.0193906
- 9400 6.2686573 -8.6713334 0.81204427 1.0415512 1.0083102
- 9500 6.0317917 -8.4325112 0.63221293 1.0304709 1.0193906
- 9600 5.8217003 -8.256407 0.816143 1.0304709 1.0083102
- 9700 5.6011023 -7.9966077 0.4114902 1.0304709 1.0193906
- 9800 5.6339982 -8.0317639 0.32315576 1.0083102 1.0083102
- 9900 5.8044743 -8.1942271 0.62892477 1.0193906 1.0083102
- 10000 6.1722678 -8.5642925 0.80423557 1.0304709 1.0083102
-Loop time of 0.39332 on 4 procs for 10000 steps with 361 atoms
-
-Performance: 10983420.832 tau/day, 25424.585 timesteps/s
-98.9% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.067888 | 0.075593 | 0.091022 | 3.3 | 19.22
-Neigh | 0.071147 | 0.075568 | 0.085203 | 2.1 | 19.21
-Comm | 0.10841 | 0.12918 | 0.14463 | 4.0 | 32.84
-Output | 0.0017445 | 0.001877 | 0.0022032 | 0.4 | 0.48
-Modify | 0.038837 | 0.039568 | 0.040469 | 0.3 | 10.06
-Other | | 0.07153 | | | 18.19
-
-Nlocal: 90.25 ave 91 max 90 min
-Histogram: 3 0 0 0 0 0 0 0 0 1
-Nghost: 22.25 ave 27 max 16 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-Neighs: 268.25 ave 400 max 133 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-
-Total # of neighbors = 1073
-Ave neighs/atom = 2.9723
-Neighbor list builds = 3611
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/balance/log.5Oct16.balance.bond.fast.g++.4 b/examples/balance/log.5Oct16.balance.bond.fast.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..17df4227b4795621771619f3e3ce7c7b51afaba5
--- /dev/null
+++ b/examples/balance/log.5Oct16.balance.bond.fast.g++.4
@@ -0,0 +1,225 @@
+LAMMPS (5 Oct 2016)
+# 2d circle of particles inside a box with LJ walls
+
+variable b index 0
+
+variable x index 50
+variable y index 20
+variable d index 20
+variable v index 5
+variable w index 2
+
+units lj
+dimension 2
+atom_style bond
+boundary f f p
+
+lattice hex 0.85
+Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
+region box block 0 $x 0 $y -0.5 0.5
+region box block 0 50 0 $y -0.5 0.5
+region box block 0 50 0 20 -0.5 0.5
+create_box 1 box bond/types 1 extra/bond/per/atom 6
+Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
+ 2 by 2 by 1 MPI processor grid
+region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms 1 region circle
+Created 361 atoms
+mass 1 1.0
+
+velocity all create 0.5 87287 loop geom
+velocity all set $v $w 0 sum yes
+velocity all set 5 $w 0 sum yes
+velocity all set 5 2 0 sum yes
+
+pair_style lj/cut 2.5
+pair_coeff 1 1 10.0 1.0 2.5
+
+bond_style harmonic
+bond_coeff 1 10.0 1.2
+
+# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
+
+special_bonds lj/coul 0 1 1
+ 0 = max # of 1-2 neighbors
+ 1 = max # of special neighbors
+create_bonds all all 1 1.0 1.5
+Neighbor list info ...
+ 2 neighbor list requests
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.8
+ ghost atom cutoff = 2.8
+ binsize = 1.4 -> bins = 42 29 1
+Added 1014 bonds, new total = 1014
+ 6 = max # of 1-2 neighbors
+ 6 = max # of special neighbors
+
+neighbor 0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix 1 all nve
+
+fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style tiled
+comm_modify cutoff 10.0 # because bonds stretch a long ways
+fix 10 all balance 50 0.9 rcb
+
+#compute 1 all property/atom proc
+#variable p atom (c_1%10)+1
+#dump 2 all custom 50 tmp.dump id v_p x y z
+
+#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable colors string # "red green blue yellow white # purple pink orange lime gray"
+#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style custom step temp epair press f_10[3] f_10
+thermo 100
+
+run 10000
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.8
+ ghost atom cutoff = 10
+ binsize = 1.4 -> bins = 42 29 1
+Memory usage per processor = 4.49479 Mbytes
+Step Temp E_pair Press f_10[3] f_10
+ 0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
+ 100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102
+ 200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906
+ 300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906
+ 400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102
+ 500 37.154928 -24.096947 3.2656178 1.3296399 1.0193906
+ 600 35.05989 -21.524279 2.3728488 1.3296399 1.0083102
+ 700 36.705654 -21.984526 3.2984899 1.3296399 1.0083102
+ 800 39.631254 -25.783472 4.1595658 1.3961219 1.0083102
+ 900 38.122407 -24.836728 5.3619155 1.3628809 1.0083102
+ 1000 38.369965 -25.098561 4.5613077 1.3074792 1.0083102
+ 1100 36.448264 -25.295817 4.0134469 1.1966759 1.0193906
+ 1200 33.216313 -21.813423 4.48954 1.1634349 1.0304709
+ 1300 30.361077 -20.323335 4.8079549 1.0637119 1.0083102
+ 1400 29.368132 -18.532543 3.8449914 1.1191136 1.0083102
+ 1500 27.699395 -15.990271 2.1565226 1.1523546 1.0304709
+ 1600 25.304973 -14.626675 0.91025038 1.1301939 1.0083102
+ 1700 26.335273 -14.499134 1.2878263 1.1855956 1.0083102
+ 1800 25.755278 -13.121269 0.78425366 1.1745152 1.0193906
+ 1900 25.454743 -13.903724 -0.16644734 1.1080332 1.0083102
+ 2000 25.54829 -13.271068 1.9214248 1.0969529 1.0083102
+ 2100 26.663083 -13.423796 1.9699997 1.1080332 1.0083102
+ 2200 27.707332 -13.759474 1.5528121 1.1412742 1.0304709
+ 2300 26.649636 -14.246313 0.91466777 1.1412742 1.0193906
+ 2400 25.92802 -13.16271 1.0298936 1.1301939 1.0193906
+ 2500 24.992275 -12.299161 1.3078979 1.1301939 1.0083102
+ 2600 26.235185 -13.363142 2.0756764 1.2188366 1.0083102
+ 2700 27.235116 -15.57943 2.1120604 1.1745152 1.0083102
+ 2800 25.313585 -14.352196 2.1442169 1.0637119 1.0083102
+ 2900 23.472278 -13.686216 0.69404738 1.0637119 1.0193906
+ 3000 21.02552 -11.646464 0.56287643 1.0747922 1.0083102
+ 3100 20.746946 -10.721207 -0.67351842 1.0858726 1.0193906
+ 3200 20.330655 -10.307715 -0.30221601 1.0637119 1.0083102
+ 3300 22.84995 -11.104879 0.0039310975 1.1191136 1.0083102
+ 3400 23.23878 -11.827018 0.80792932 1.1301939 1.0193906
+ 3500 25.262491 -12.191616 0.83249221 1.0747922 1.0193906
+ 3600 25.08542 -13.10456 1.3164581 1.0969529 1.0193906
+ 3700 22.649046 -11.300822 0.20123604 1.0526316 1.0193906
+ 3800 20.516849 -9.7738907 -0.45160364 1.0637119 1.0083102
+ 3900 20.227823 -9.8156456 -1.4386994 1.0637119 1.0083102
+ 4000 21.511004 -9.6074826 0.83933362 1.1080332 1.0083102
+ 4100 24.569081 -12.671563 0.60105671 1.0858726 1.0193906
+ 4200 24.739215 -11.654269 0.66172409 1.0969529 1.0083102
+ 4300 22.433043 -10.921392 1.2813391 1.1634349 1.0083102
+ 4400 22.520504 -10.59901 0.10799908 1.0193906 1.0083102
+ 4500 21.799185 -9.5801426 0.057062661 1.1191136 1.0193906
+ 4600 22.537171 -9.9647087 -0.70915155 1.1412742 1.0083102
+ 4700 22.380783 -10.974234 -0.73703011 1.0858726 1.0083102
+ 4800 23.991602 -11.171402 1.3314176 1.0415512 1.0193906
+ 4900 23.077116 -12.281132 0.73818416 1.0858726 1.0083102
+ 5000 23.180253 -11.702364 0.84176858 1.1080332 1.0193906
+ 5100 21.079712 -11.204743 0.50038687 1.0747922 1.0083102
+ 5200 21.348945 -10.802581 -0.28651467 1.1634349 1.0193906
+ 5300 21.332913 -10.352697 0.46738209 1.0858726 1.0193906
+ 5400 22.283885 -10.635637 -0.31446485 1.0415512 1.0083102
+ 5500 21.404737 -9.7733531 0.61106958 1.0858726 1.0193906
+ 5600 23.013417 -10.291315 1.0562031 1.0969529 1.0083102
+ 5700 22.087964 -10.931365 0.071180576 1.0415512 1.0193906
+ 5800 24.011278 -11.080032 1.3901123 1.0637119 1.0193906
+ 5900 22.320482 -10.616071 0.57726663 1.1412742 1.0193906
+ 6000 23.348377 -12.116776 0.59306932 1.1191136 1.0193906
+ 6100 22.20822 -11.545749 0.035299394 1.0747922 1.0193906
+ 6200 22.810467 -10.598645 0.3296656 1.0415512 1.0083102
+ 6300 21.398957 -10.058479 0.66795602 1.0415512 1.0193906
+ 6400 21.945005 -10.358622 -1.0094405 1.0415512 1.0083102
+ 6500 22.906408 -10.767788 1.0948374 1.0858726 1.0083102
+ 6600 23.326617 -11.264481 0.82773039 1.0747922 1.0083102
+ 6700 22.491386 -10.27014 0.043938534 1.0526316 1.0193906
+ 6800 22.294374 -10.664685 0.048726237 1.1191136 1.0083102
+ 6900 22.221286 -10.697394 1.0354647 1.0415512 1.0193906
+ 7000 21.693738 -10.009277 0.64426437 1.0858726 1.0083102
+ 7100 22.775615 -11.372061 0.069159076 1.1191136 1.0193906
+ 7200 22.274683 -11.583382 -0.35907789 1.0858726 1.0193906
+ 7300 21.410706 -11.005479 -0.66394825 1.1080332 1.0083102
+ 7400 21.910735 -9.9354265 0.78899083 1.0526316 1.0083102
+ 7500 21.526738 -9.7787506 -0.38232161 1.0415512 1.0083102
+ 7600 21.833898 -10.289457 0.058939882 1.0747922 1.0193906
+ 7700 21.606736 -9.6807332 0.50127515 1.0526316 1.0083102
+ 7800 22.294657 -10.790285 0.8685065 1.0637119 1.0083102
+ 7900 23.269713 -11.375434 0.84634431 1.0969529 1.0304709
+ 8000 22.865151 -10.960251 1.0270422 1.0526316 1.0304709
+ 8100 21.656008 -10.504825 1.2228537 1.0304709 1.0193906
+ 8200 24.494122 -12.282009 0.16316531 1.0526316 1.0193906
+ 8300 22.974267 -11.287149 -0.035076799 1.0747922 1.0193906
+ 8400 21.052237 -11.243181 -0.099450689 1.0747922 1.0193906
+ 8500 22.661383 -11.090107 -0.22913242 1.0969529 1.0193906
+ 8600 21.403272 -9.5267458 -0.28047198 1.0637119 1.0193906
+ 8700 22.786699 -10.403836 0.40752047 1.0415512 1.0193906
+ 8800 24.504694 -10.706052 1.1870205 1.0969529 1.0193906
+ 8900 23.22256 -11.182967 0.64166445 1.0747922 1.0304709
+ 9000 23.734203 -10.422277 1.3143506 1.1191136 1.0304709
+ 9100 23.517258 -11.247418 -0.13540081 1.0193906 1.0193906
+ 9200 23.128204 -9.9181617 1.0928284 1.1412742 1.0083102
+ 9300 23.281107 -10.523942 0.011923998 1.0969529 1.0193906
+ 9400 21.800282 -10.359413 -0.62145559 1.1412742 1.0193906
+ 9500 24.910955 -11.786562 1.6227559 1.1301939 1.0193906
+ 9600 24.331432 -11.802048 0.62882542 1.1191136 1.0083102
+ 9700 22.340782 -10.531555 0.29842716 1.0415512 1.0193906
+ 9800 22.371239 -10.384104 0.34253854 1.0415512 1.0083102
+ 9900 22.289367 -9.9488634 0.29499176 1.1412742 1.0083102
+ 10000 22.518865 -10.279548 -0.48356734 1.1745152 1.0083102
+Loop time of 0.879172 on 4 procs for 10000 steps with 361 atoms
+
+Performance: 4913715.115 tau/day, 11374.341 timesteps/s
+99.2% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.11586 | 0.13009 | 0.14055 | 2.7 | 14.80
+Bond | 0.054003 | 0.058475 | 0.063238 | 1.8 | 6.65
+Neigh | 0.2865 | 0.29554 | 0.3049 | 1.2 | 33.62
+Comm | 0.20988 | 0.24193 | 0.27748 | 4.9 | 27.52
+Output | 0.0021532 | 0.0023131 | 0.00266 | 0.4 | 0.26
+Modify | 0.043945 | 0.045592 | 0.047122 | 0.6 | 5.19
+Other | | 0.1052 | | | 11.97
+
+Nlocal: 90.25 ave 91 max 90 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 250.25 ave 257 max 247 min
+Histogram: 1 1 1 0 0 0 0 0 0 1
+Neighs: 624.75 ave 739 max 519 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+
+Total # of neighbors = 2499
+Ave neighs/atom = 6.92244
+Ave special neighs/atom = 5.61773
+Neighbor list builds = 4881
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/balance/log.27Sep16.balance.bond.slow.g++.4 b/examples/balance/log.5Oct16.balance.bond.slow.g++.4
similarity index 97%
rename from examples/balance/log.27Sep16.balance.bond.slow.g++.4
rename to examples/balance/log.5Oct16.balance.bond.slow.g++.4
index ba2b2660ca39ba7bbfc45a4569b65c0b8883f8d6..7e5051624237941c58e24d3c1480719336018eff 100644
--- a/examples/balance/log.27Sep16.balance.bond.slow.g++.4
+++ b/examples/balance/log.5Oct16.balance.bond.slow.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (26 Sep 2016)
+LAMMPS (5 Oct 2016)
# 2d circle of particles inside a box with LJ walls
variable b index 0
@@ -108,9 +108,9 @@ Step Temp E_pair Press f_10[3] f_10
1300 0.32952819 0 0.124902 1.0083102 1.0083102
1400 0.34497365 0 0.12662081 1.0193906 1.0083102
1500 0.33429243 0 0.096230972 1.0526316 1.0193906
- 1600 0.33765387 0 0.025800542 1.0304709 1.0193906
+ 1600 0.33765387 0 0.025800542 1.0304709 1.0083102
1700 0.35134464 0 -0.04422593 1.0415512 1.0083102
- 1800 0.35003859 0 -0.096745576 1.0304709 1.0083102
+ 1800 0.35003859 0 -0.096745576 1.0304709 1.0193906
1900 0.33839618 0 -0.095465943 1.0193906 1.0083102
2000 0.33732078 0 -0.094652802 1.0083102 1.0083102
2100 0.34552238 0 -0.076729261 1.0304709 1.0083102
@@ -181,9 +181,9 @@ Step Temp E_pair Press f_10[3] f_10
8600 0.33761673 0 -0.07069818 1.0193906 1.0083102
8700 0.34495452 0 -0.022458056 1.0193906 1.0193906
8800 0.33502983 0 0.027742411 1.0304709 1.0083102
- 8900 0.35418591 0 0.092390134 1.0083102 1.0193906
+ 8900 0.35418591 0 0.092390134 1.0083102 1.0083102
9000 0.31648387 0 0.12467398 1.0193906 1.0083102
- 9100 0.33994825 0 0.14460327 1.0193906 1.0083102
+ 9100 0.33994825 0 0.14460327 1.0193906 1.0193906
9200 0.33822571 0 0.11273284 1.0193906 1.0083102
9300 0.33260773 0 0.060063671 1.0083102 1.0193906
9400 0.36140305 0 0.021427642 1.0193906 1.0083102
@@ -192,18 +192,18 @@ Step Temp E_pair Press f_10[3] f_10
9700 0.32088235 0 -0.12027075 1.0193906 1.0083102
9800 0.3320823 0 -0.11602794 1.0415512 1.0083102
9900 0.33916442 0 -0.080281044 1.0083102 1.0083102
- 10000 0.34852268 0 -0.01000914 1.0193906 1.0083102
+ 10000 0.34852268 0 -0.01000914 1.0193906 1.0193906
10100 0.32955942 0 0.04258493 1.0083102 1.0083102
10200 0.34487898 0 0.086971308 1.0304709 1.0083102
- 10300 0.32325593 0 0.11558149 1.0304709 1.0193906
- 10400 0.30927871 0 0.12239437 1.0083102 1.0083102
+ 10300 0.32325593 0 0.11558149 1.0304709 1.0083102
+ 10400 0.30927871 0 0.12239437 1.0083102 1.0193906
10500 0.33176799 0 0.12285937 1.0193906 1.0083102
10600 0.35120027 0 0.084897432 1.0083102 1.0083102
10700 0.33129697 0 0.0053089279 1.0193906 1.0193906
10800 0.36028769 0 -0.04280715 1.0193906 1.0083102
- 10900 0.35552287 0 -0.084955999 1.0193906 1.0193906
+ 10900 0.35552287 0 -0.084955999 1.0193906 1.0304709
11000 0.3406024 0 -0.096554577 1.0083102 1.0083102
- 11100 0.33041202 0 -0.10703492 1.0304709 1.0193906
+ 11100 0.33041202 0 -0.10703492 1.0304709 1.0083102
11200 0.32442686 0 -0.084328121 1.0304709 1.0083102
11300 0.35952468 0 -0.020191965 1.0304709 1.0193906
11400 0.34610624 0 0.03440148 1.0193906 1.0083102
@@ -214,7 +214,7 @@ Step Temp E_pair Press f_10[3] f_10
11900 0.33836678 0 0.067253864 1.0193906 1.0193906
12000 0.34853314 0 0.03201448 1.0193906 1.0083102
12100 0.34600048 0 -0.034833402 1.0304709 1.0083102
- 12200 0.33145631 0 -0.09865675 1.0193906 1.0083102
+ 12200 0.33145631 0 -0.09865675 1.0193906 1.0193906
12300 0.32848884 0 -0.1248489 1.0193906 1.0193906
12400 0.3321344 0 -0.11266575 1.0083102 1.0083102
12500 0.32622305 0 -0.061634993 1.0304709 1.0083102
@@ -225,11 +225,11 @@ Step Temp E_pair Press f_10[3] f_10
13000 0.31993287 0 0.13879926 1.0193906 1.0193906
13100 0.3422918 0 0.11978905 1.0083102 1.0083102
13200 0.33055236 0 0.062620483 1.0193906 1.0083102
- 13300 0.34652207 0 0.0043833459 1.0304709 1.0083102
- 13400 0.33574661 0 -0.04691024 1.0304709 1.0083102
- 13500 0.33940837 0 -0.074241604 1.0304709 1.0083102
- 13600 0.32093414 0 -0.1078027 1.0193906 1.0193906
- 13700 0.34336597 0 -0.10544097 1.0193906 1.0193906
+ 13300 0.34652207 0 0.0043833459 1.0304709 1.0193906
+ 13400 0.33574661 0 -0.04691024 1.0304709 1.0193906
+ 13500 0.33940837 0 -0.074241604 1.0304709 1.0193906
+ 13600 0.32093414 0 -0.1078027 1.0193906 1.0083102
+ 13700 0.34336597 0 -0.10544097 1.0193906 1.0083102
13800 0.35806461 0 -0.072531559 1.0193906 1.0083102
13900 0.35209713 0 -0.018851408 1.0083102 1.0083102
14000 0.35702629 0 0.061046366 1.0083102 1.0083102
@@ -240,18 +240,18 @@ Step Temp E_pair Press f_10[3] f_10
14500 0.35022184 0 0.083558031 1.0083102 1.0193906
14600 0.34823843 0 0.024605569 1.0083102 1.0083102
14700 0.35298973 0 -0.040418888 1.0193906 1.0083102
- 14800 0.33679845 0 -0.10067728 1.0193906 1.0193906
+ 14800 0.33679845 0 -0.10067728 1.0193906 1.0083102
14900 0.32790966 0 -0.10925568 1.0193906 1.0083102
15000 0.34208495 0 -0.09568004 1.0193906 1.0083102
15100 0.33647529 0 -0.055652929 1.0083102 1.0083102
15200 0.35328398 0 -0.020236536 1.0193906 1.0193906
15300 0.34252669 0 0.026434179 1.0083102 1.0193906
15400 0.34409435 0 0.094410599 1.0304709 1.0083102
- 15500 0.32288994 0 0.12034455 1.0415512 1.0193906
+ 15500 0.32288994 0 0.12034455 1.0415512 1.0083102
15600 0.32109689 0 0.13645185 1.0193906 1.0083102
- 15700 0.33681572 0 0.098607746 1.0415512 1.0193906
+ 15700 0.33681572 0 0.098607746 1.0415512 1.0083102
15800 0.33635195 0 0.05570715 1.0193906 1.0193906
- 15900 0.34289757 0 0.013849092 1.0304709 1.0083102
+ 15900 0.34289757 0 0.013849092 1.0304709 1.0193906
16000 0.34225547 0 -0.035597548 1.0304709 1.0083102
16100 0.33660991 0 -0.076931881 1.0193906 1.0193906
16200 0.32802152 0 -0.12765884 1.0083102 1.0083102
@@ -261,23 +261,23 @@ Step Temp E_pair Press f_10[3] f_10
16600 0.35109001 0 0.041251169 1.0304709 1.0083102
16700 0.34336905 0 0.077996627 1.0193906 1.0083102
16800 0.33277414 0 0.11053634 1.0083102 1.0083102
- 16900 0.32183338 0 0.11680626 1.0193906 1.0193906
+ 16900 0.32183338 0 0.11680626 1.0193906 1.0083102
17000 0.34044352 0 0.10806555 1.0193906 1.0083102
17100 0.32967873 0 0.067759786 1.0304709 1.0193906
17200 0.36172278 0 -0.0048631904 1.0304709 1.0083102
17300 0.35619435 0 -0.04215545 1.0193906 1.0083102
- 17400 0.34540936 0 -0.093994174 1.0193906 1.0193906
+ 17400 0.34540936 0 -0.093994174 1.0193906 1.0083102
17500 0.33193585 0 -0.098831315 1.0083102 1.0193906
17600 0.3544756 0 -0.085660403 1.0193906 1.0083102
17700 0.34505209 0 -0.069640515 1.0304709 1.0193906
17800 0.36291124 0 -0.0063088133 1.0083102 1.0193906
17900 0.34255705 0 0.046794555 1.0304709 1.0083102
- 18000 0.34163238 0 0.11767705 1.0193906 1.0083102
+ 18000 0.34163238 0 0.11767705 1.0193906 1.0193906
18100 0.3466445 0 0.1351712 1.0415512 1.0193906
18200 0.33037668 0 0.12703659 1.0083102 1.0083102
18300 0.33677404 0 0.10956306 1.0083102 1.0304709
18400 0.34978954 0 0.087193072 1.0193906 1.0193906
- 18500 0.33354363 0 0.051095814 1.0526316 1.0193906
+ 18500 0.33354363 0 0.051095814 1.0526316 1.0083102
18600 0.34651729 0 0.0056245561 1.0304709 1.0193906
18700 0.32622232 0 -0.047319269 1.0083102 1.0193906
18800 0.32978847 0 -0.054929416 1.0304709 1.0193906
@@ -298,8 +298,8 @@ Step Temp E_pair Press f_10[3] f_10
20300 0.34195438 0 0.072811099 1.0304709 1.0193906
20400 0.31249563 0 0.10063541 1.0415512 1.0083102
20500 0.31544938 0 0.1405794 1.0083102 1.0083102
- 20600 0.30071644 0 0.12763486 1.0193906 1.0193906
- 20700 0.2890265 0 0.1136651 1.0083102 1.0193906
+ 20600 0.30071644 0 0.12763486 1.0193906 1.0304709
+ 20700 0.2890265 0 0.1136651 1.0083102 1.0083102
20800 0.28962296 0 0.094481978 1.0193906 1.0083102
20900 0.29447212 0 0.0967165 1.0193906 1.0193906
21000 0.31159961 0 0.067307231 1.0083102 1.0083102
@@ -314,7 +314,7 @@ Step Temp E_pair Press f_10[3] f_10
21900 0.32451958 0 0.068935768 1.0304709 1.0193906
22000 0.35219298 0 0.067161227 1.0193906 1.0193906
22100 0.34857705 0 0.032731746 1.0193906 1.0083102
- 22200 0.34750227 0 0.0056917695 1.0193906 1.0193906
+ 22200 0.34750227 0 0.0056917695 1.0193906 1.0083102
22300 0.34766017 0 -0.0027090483 1.0193906 1.0083102
22400 0.33426062 0 -0.023196063 1.0304709 1.0193906
22500 0.34174625 0 -0.025019717 1.0083102 1.0083102
@@ -328,15 +328,15 @@ Step Temp E_pair Press f_10[3] f_10
23300 0.32965664 0 0.035989589 1.0193906 1.0083102
23400 0.30927749 0 0.024581106 1.0193906 1.0083102
23500 0.32890632 0 0.01092479 1.0304709 1.0193906
- 23600 0.34137438 0 0.0094839745 1.0193906 1.0193906
+ 23600 0.34137438 0 0.0094839745 1.0193906 1.0083102
23700 0.34512638 0 -0.012392771 1.0304709 1.0193906
23800 0.31781354 0 -0.012908449 1.0193906 1.0193906
- 23900 0.32405513 0 -0.015018071 1.0415512 1.0083102
+ 23900 0.32405513 0 -0.015018071 1.0415512 1.0193906
24000 0.33549728 0 -0.012812915 1.0193906 1.0193906
24100 0.31368736 0 -0.020818372 1.0304709 1.0193906
- 24200 0.33533836 0 0.0056121057 1.0083102 1.0193906
+ 24200 0.33533836 0 0.0056121057 1.0083102 1.0083102
24300 0.32530627 0 0.018183931 1.0415512 1.0083102
- 24400 0.31930662 0 0.027446878 1.0083102 1.0083102
+ 24400 0.31930662 0 0.027446878 1.0083102 1.0193906
24500 0.33540302 0 0.040307455 1.0304709 1.0083102
24600 0.34020431 0 0.027403921 1.0083102 1.0083102
24700 0.3291814 0 0.01204865 1.0193906 1.0083102
@@ -357,29 +357,29 @@ Step Temp E_pair Press f_10[3] f_10
26200 0.35097144 0 0.012291703 1.0083102 1.0083102
26300 0.34303792 0 0.00094823191 1.0083102 1.0193906
26400 0.33632665 0 -0.0026904889 1.0193906 1.0193906
- 26500 0.33580127 0 -0.0074168555 1.0193906 1.0083102
+ 26500 0.33580127 0 -0.0074168555 1.0193906 1.0193906
26600 0.33063188 0 -0.020378601 1.0083102 1.0193906
26700 0.33581846 0 -0.00084397268 1.0083102 1.0193906
- 26800 0.32998532 0 0.015932208 1.0304709 1.0193906
+ 26800 0.32998532 0 0.015932208 1.0304709 1.0304709
26900 0.33825444 0 0.010428603 1.0304709 1.0083102
27000 0.32081518 0 0.019818223 1.0304709 1.0193906
27100 0.31448098 0 0.020093416 1.0193906 1.0083102
27200 0.32643684 0 0.021934917 1.0083102 1.0083102
27300 0.33289466 0 0.023713072 1.0415512 1.0083102
27400 0.32310744 0 0.024110945 1.0415512 1.0083102
- 27500 0.33115619 0 0.0025776713 1.0304709 1.0193906
+ 27500 0.33115619 0 0.0025776713 1.0304709 1.0083102
27600 0.33295887 0 -0.010710764 1.0304709 1.0193906
- 27700 0.32968876 0 -0.0064595905 1.0193906 1.0193906
+ 27700 0.32968876 0 -0.0064595905 1.0193906 1.0083102
27800 0.34064581 0 -0.0086519116 1.0193906 1.0083102
27900 0.33559187 0 -0.0055753593 1.0083102 1.0083102
28000 0.32300727 0 -0.0004153384 1.0304709 1.0083102
- 28100 0.32147461 0 -0.0058543412 1.0083102 1.0083102
+ 28100 0.32147461 0 -0.0058543412 1.0083102 1.0193906
28200 0.35532383 0 0.013646951 1.0304709 1.0083102
- 28300 0.31507942 0 0.026532255 1.0415512 1.0083102
+ 28300 0.31507942 0 0.026532255 1.0415512 1.0193906
28400 0.32711006 0 0.033214981 1.0193906 1.0083102
28500 0.34472462 0 0.028050837 1.0304709 1.0193906
28600 0.33708059 0 0.019115676 1.0083102 1.0083102
- 28700 0.34478087 0 0.023743689 1.0304709 1.0193906
+ 28700 0.34478087 0 0.023743689 1.0304709 1.0083102
28800 0.34546686 0 0.0081772997 1.0304709 1.0083102
28900 0.34004886 0 0.017771865 1.0415512 1.0193906
29000 0.33604232 0 -0.010505671 1.0304709 1.0193906
@@ -408,24 +408,24 @@ Step Temp E_pair Press f_10[3] f_10
31300 0.32372541 0 0.01215566 1.0083102 1.0083102
31400 0.32734692 0 0.016229397 1.0083102 1.0083102
31500 0.33089262 0 0.0060426618 1.0083102 1.0083102
- 31600 0.34273493 0 -0.013456537 1.0083102 1.0083102
- 31700 0.32723905 0 -0.019243766 1.0193906 1.0083102
+ 31600 0.34273493 0 -0.013456537 1.0083102 1.0193906
+ 31700 0.32723905 0 -0.019243766 1.0193906 1.0193906
31800 0.33636488 0 0.0027814902 1.0083102 1.0083102
- 31900 0.32834805 0 0.00706877 1.0083102 1.0193906
+ 31900 0.32834805 0 0.00706877 1.0083102 1.0083102
32000 0.33995148 0 0.0018383309 1.0193906 1.0193906
32100 0.33412282 0 0.0076455933 1.0083102 1.0083102
32200 0.34334884 0 0.023586129 1.0083102 1.0083102
32300 0.32778925 0 0.020564321 1.0193906 1.0083102
32400 0.33163443 0 0.038878463 1.0193906 1.0083102
32500 0.32290345 0 0.022247461 1.0193906 1.0193906
- 32600 0.34113954 0 0.010966365 1.0304709 1.0193906
+ 32600 0.34113954 0 0.010966365 1.0304709 1.0083102
32700 0.33390633 0 0.0037777555 1.0193906 1.0083102
32800 0.34385341 0 0.010556575 1.0193906 1.0193906
32900 0.32137047 0 0.00022027143 1.0526316 1.0193906
33000 0.32079172 0 -0.017261272 1.0193906 1.0193906
33100 0.33570882 0 -0.0051942206 1.0083102 1.0083102
- 33200 0.34320894 0 -0.011515281 1.0304709 1.0083102
- 33300 0.32794746 0 -0.0018153673 1.0083102 1.0193906
+ 33200 0.34320894 0 -0.011515281 1.0304709 1.0193906
+ 33300 0.32794746 0 -0.0018153673 1.0083102 1.0083102
33400 0.33060982 0 0.027118146 1.0193906 1.0083102
33500 0.33641809 0 0.02143035 1.0083102 1.0083102
33600 0.33643061 0 0.020833068 1.0193906 1.0083102
@@ -434,7 +434,7 @@ Step Temp E_pair Press f_10[3] f_10
33900 0.31959761 0 0.021128147 1.0083102 1.0193906
34000 0.33897984 0 0.015270986 1.0193906 1.0083102
34100 0.32392267 0 0.0020130852 1.0304709 1.0193906
- 34200 0.33084514 0 -0.024316708 1.0193906 1.0193906
+ 34200 0.33084514 0 -0.024316708 1.0193906 1.0083102
34300 0.3342259 0 -0.0059047764 1.0193906 1.0304709
34400 0.33385098 0 0.0063818721 1.0193906 1.0083102
34500 0.33255603 0 -0.01023837 1.0083102 1.0304709
@@ -446,7 +446,7 @@ Step Temp E_pair Press f_10[3] f_10
35100 0.3124942 0 0.011316548 1.0193906 1.0193906
35200 0.34486416 0 0.011670127 1.0193906 1.0193906
35300 0.33275353 0 0.020491246 1.0193906 1.0193906
- 35400 0.33618763 0 0.014678874 1.0083102 1.0193906
+ 35400 0.33618763 0 0.014678874 1.0083102 1.0083102
35500 0.32352282 0 -0.018568683 1.0193906 1.0193906
35600 0.32617903 0 -0.012796912 1.0193906 1.0193906
35700 0.32378048 0 -0.021318585 1.0193906 1.0083102
@@ -459,15 +459,15 @@ Step Temp E_pair Press f_10[3] f_10
36400 0.32301096 0 0.019966746 1.0304709 1.0083102
36500 0.35612028 0 0.036509556 1.0083102 1.0083102
36600 0.33841597 0 -0.0042180605 1.0193906 1.0193906
- 36700 0.34477654 0 -0.0052770853 1.0193906 1.0193906
+ 36700 0.34477654 0 -0.0052770853 1.0193906 1.0083102
36800 0.33804317 0 -0.013751733 1.0083102 1.0083102
- 36900 0.35003816 0 -0.0021184393 1.0083102 1.0193906
+ 36900 0.35003816 0 -0.0021184393 1.0083102 1.0083102
37000 0.32965041 0 -0.020900951 1.0193906 1.0083102
37100 0.34653095 0 -0.013667977 1.0193906 1.0083102
37200 0.35019871 0 -0.0071740923 1.0083102 1.0193906
37300 0.34859745 0 0.02006041 1.0304709 1.0083102
37400 0.35739859 0 0.020892822 1.0193906 1.0083102
- 37500 0.34128859 0 0.041072111 1.0193906 1.0083102
+ 37500 0.34128859 0 0.041072111 1.0193906 1.0193906
37600 0.33781905 0 0.023376738 1.0193906 1.0083102
37700 0.32961874 0 0.030953741 1.0193906 1.0083102
37800 0.343987 0 0.029579795 1.0083102 1.0083102
@@ -481,7 +481,7 @@ Step Temp E_pair Press f_10[3] f_10
38600 0.32322402 0 0.053453832 1.0193906 1.0304709
38700 0.33843057 0 0.076264534 1.0083102 1.0193906
38800 0.31350741 0 0.064733869 1.0415512 1.0083102
- 38900 0.31943061 0 0.067836769 1.0304709 1.0083102
+ 38900 0.31943061 0 0.067836769 1.0304709 1.0193906
39000 0.33775583 0 0.0788316 1.0193906 1.0193906
39100 0.34256036 0 0.075874935 1.0083102 1.0193906
39200 0.33128527 0 0.071610976 1.0193906 1.0083102
@@ -493,21 +493,21 @@ Step Temp E_pair Press f_10[3] f_10
39800 0.34878036 0 0.0092881327 1.0083102 1.0193906
39900 0.35225411 0 -0.011341599 1.0083102 1.0193906
40000 0.36309266 0 0.0050869295 1.0304709 1.0083102
-Loop time of 1.07961 on 4 procs for 40000 steps with 361 atoms
+Loop time of 1.17534 on 4 procs for 40000 steps with 361 atoms
-Performance: 16005824.195 tau/day, 37050.519 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 14702186.196 tau/day, 34032.838 timesteps/s
+99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.019289 | 0.021061 | 0.024797 | 1.5 | 1.95
-Bond | 0.21005 | 0.23732 | 0.26838 | 5.0 | 21.98
-Neigh | 0.15978 | 0.16143 | 0.16328 | 0.4 | 14.95
-Comm | 0.2817 | 0.32626 | 0.36457 | 5.8 | 30.22
-Output | 0.0069985 | 0.0075181 | 0.0087821 | 0.8 | 0.70
-Modify | 0.1463 | 0.15235 | 0.16128 | 1.5 | 14.11
-Other | | 0.1737 | | | 16.09
+Pair | 0.019205 | 0.020313 | 0.022204 | 0.8 | 1.73
+Bond | 0.21255 | 0.23651 | 0.26839 | 4.9 | 20.12
+Neigh | 0.16301 | 0.16427 | 0.16578 | 0.3 | 13.98
+Comm | 0.33528 | 0.37951 | 0.4139 | 5.3 | 32.29
+Output | 0.0084457 | 0.0089972 | 0.010254 | 0.8 | 0.77
+Modify | 0.15906 | 0.16078 | 0.16308 | 0.4 | 13.68
+Other | | 0.205 | | | 17.44
Nlocal: 90.25 ave 91 max 89 min
Histogram: 1 0 0 0 0 1 0 0 0 2
diff --git a/examples/balance/log.27Sep16.balance.clock.dynamic.g++.4 b/examples/balance/log.5Oct16.balance.clock.dynamic.g++.4
similarity index 64%
rename from examples/balance/log.27Sep16.balance.clock.dynamic.g++.4
rename to examples/balance/log.5Oct16.balance.clock.dynamic.g++.4
index 330eef37b8272a9309b15bb1fac9c9605a1d5f87..f9b5f55ea2739ba32b772321bba2c8201ba03615 100644
--- a/examples/balance/log.27Sep16.balance.clock.dynamic.g++.4
+++ b/examples/balance/log.5Oct16.balance.clock.dynamic.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (26 Sep 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -70,27 +70,27 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
-Loop time of 2.31899 on 4 procs for 500 steps with 4000 atoms
+Loop time of 2.33547 on 4 procs for 500 steps with 4000 atoms
-Performance: 93143.824 tau/day, 215.611 timesteps/s
+Performance: 92486.710 tau/day, 214.090 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.1238 | 1.43 | 1.6724 | 19.4 | 61.66
-Neigh | 0.26414 | 0.3845 | 0.55604 | 20.2 | 16.58
-Comm | 0.36444 | 0.48475 | 0.61759 | 15.3 | 20.90
-Output | 0.00027871 | 0.00032145 | 0.00035334 | 0.2 | 0.01
-Modify | 0.0064867 | 0.0086303 | 0.011487 | 2.3 | 0.37
-Other | | 0.01078 | | | 0.46
-
-Nlocal: 1000 ave 1565 max 584 min
+Pair | 1.1405 | 1.4342 | 1.6755 | 19.8 | 61.41
+Neigh | 0.26612 | 0.40331 | 0.57095 | 21.3 | 17.27
+Comm | 0.3676 | 0.47776 | 0.60114 | 14.4 | 20.46
+Output | 0.00025606 | 0.00029331 | 0.00032091 | 0.1 | 0.01
+Modify | 0.0068483 | 0.008993 | 0.012159 | 2.3 | 0.39
+Other | | 0.01091 | | | 0.47
+
+Nlocal: 1000 ave 1541 max 597 min
Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost: 8752 ave 9835 max 8078 min
+Nghost: 8756.5 ave 9859 max 8068 min
Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs: 149308 ave 161748 max 133300 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
+Neighs: 149308 ave 164475 max 126288 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 597231
Ave neighs/atom = 149.308
@@ -110,27 +110,27 @@ Step Temp E_pair E_mol TotEng Press Volume
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
-Loop time of 2.32391 on 4 procs for 500 steps with 4000 atoms
+Loop time of 2.16422 on 4 procs for 500 steps with 4000 atoms
-Performance: 92946.753 tau/day, 215.155 timesteps/s
+Performance: 99804.786 tau/day, 231.030 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.1054 | 1.4081 | 1.6402 | 19.8 | 60.59
-Neigh | 0.28061 | 0.4047 | 0.57291 | 19.7 | 17.41
-Comm | 0.38485 | 0.4918 | 0.62503 | 15.5 | 21.16
-Output | 0.00028014 | 0.00031483 | 0.00032997 | 0.1 | 0.01
-Modify | 0.0064781 | 0.0084658 | 0.011106 | 2.2 | 0.36
-Other | | 0.01051 | | | 0.45
-
-Nlocal: 1000 ave 1560 max 593 min
+Pair | 1.1704 | 1.3643 | 1.5256 | 13.9 | 63.04
+Neigh | 0.252 | 0.39989 | 0.57798 | 23.0 | 18.48
+Comm | 0.36005 | 0.38026 | 0.399 | 2.7 | 17.57
+Output | 0.00026989 | 0.00029516 | 0.00030947 | 0.1 | 0.01
+Modify | 0.0062692 | 0.0085821 | 0.011907 | 2.6 | 0.40
+Other | | 0.01089 | | | 0.50
+
+Nlocal: 1000 ave 1546 max 611 min
Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost: 8716.25 ave 9788 max 8009 min
+Nghost: 8720 ave 9802 max 8007 min
Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs: 150170 ave 164293 max 129469 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
+Neighs: 150170 ave 167512 max 125941 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 600678
Ave neighs/atom = 150.169
@@ -138,7 +138,7 @@ Neighbor list builds = 53
Dangerous builds = 0
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
run 500
-Memory usage per processor = 3.06519 Mbytes
+Memory usage per processor = 3.04802 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
@@ -151,27 +151,27 @@ Step Temp E_pair E_mol TotEng Press Volume
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
-Loop time of 2.13659 on 4 procs for 500 steps with 4000 atoms
+Loop time of 2.17454 on 4 procs for 500 steps with 4000 atoms
-Performance: 101095.806 tau/day, 234.018 timesteps/s
-99.6% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 99331.198 tau/day, 229.933 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.3372 | 1.3773 | 1.4155 | 2.5 | 64.46
-Neigh | 0.22376 | 0.37791 | 0.57496 | 25.4 | 17.69
-Comm | 0.20357 | 0.36123 | 0.52777 | 25.5 | 16.91
-Output | 0.00029254 | 0.00034094 | 0.00039411 | 0.2 | 0.02
-Modify | 0.0056622 | 0.0082379 | 0.01147 | 2.9 | 0.39
-Other | | 0.01156 | | | 0.54
-
-Nlocal: 1000 ave 1629 max 525 min
+Pair | 1.1909 | 1.3814 | 1.5474 | 12.7 | 63.53
+Neigh | 0.24882 | 0.38781 | 0.5563 | 22.6 | 17.83
+Comm | 0.35985 | 0.38559 | 0.4055 | 3.0 | 17.73
+Output | 0.00030994 | 0.00033677 | 0.00035214 | 0.1 | 0.02
+Modify | 0.0060136 | 0.008362 | 0.011491 | 2.6 | 0.38
+Other | | 0.01102 | | | 0.51
+
+Nlocal: 1000 ave 1555 max 581 min
Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost: 8647.25 ave 9725 max 7935 min
+Nghost: 8695.5 ave 9791 max 8011 min
Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs: 150494 ave 161009 max 143434 min
-Histogram: 1 1 0 0 1 0 0 0 0 1
+Neighs: 150494 ave 160074 max 132359 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
Total # of neighbors = 601974
Ave neighs/atom = 150.494
@@ -181,41 +181,40 @@ run 500
Memory usage per processor = 3.06519 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
- 1550 0.55327017 -6.2750125 0 -5.4453148 -1.9506584 4738.2137
+ 1550 0.55327018 -6.2750125 0 -5.4453148 -1.9506585 4738.2137
1600 0.54419003 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
- 1650 0.54710034 -6.2661978 0 -5.4457525 -1.8882831 4738.2137
- 1700 0.53665689 -6.2504958 0 -5.4457117 -1.8068004 4738.2137
- 1750 0.54864706 -6.2681124 0 -5.4453476 -1.8662646 4738.2137
- 1800 0.54476202 -6.2615083 0 -5.4445696 -1.8352824 4738.2137
- 1850 0.54142953 -6.2555505 0 -5.4436093 -1.8005654 4738.2137
- 1900 0.53992431 -6.254135 0 -5.444451 -1.7768688 4738.2137
- 1950 0.54665954 -6.2640971 0 -5.4443128 -1.7947032 4738.2137
- 2000 0.54557798 -6.2625416 0 -5.4443793 -1.8072514 4738.2137
-Loop time of 2.17499 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 99310.978 tau/day, 229.887 timesteps/s
-99.6% CPU use with 4 MPI tasks x no OpenMP threads
+ 1650 0.54710035 -6.2661979 0 -5.4457525 -1.8882833 4738.2137
+ 1700 0.53665692 -6.2504957 0 -5.4457116 -1.8068001 4738.2137
+ 1750 0.54864726 -6.2681127 0 -5.4453476 -1.8662658 4738.2137
+ 1800 0.54476256 -6.2615132 0 -5.4445736 -1.8352921 4738.2137
+ 1850 0.54142913 -6.2555501 0 -5.4436094 -1.8005632 4738.2137
+ 1900 0.53992543 -6.2541365 0 -5.4444509 -1.7768749 4738.2137
+ 1950 0.54666257 -6.2641014 0 -5.4443125 -1.7947215 4738.2137
+ 2000 0.54557432 -6.2625445 0 -5.4443876 -1.8072402 4738.2137
+Loop time of 2.13804 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 101026.937 tau/day, 233.859 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.3333 | 1.3705 | 1.397 | 2.0 | 63.01
-Neigh | 0.24071 | 0.41014 | 0.62928 | 26.6 | 18.86
-Comm | 0.19069 | 0.37486 | 0.53972 | 26.6 | 17.23
-Output | 0.00031614 | 0.00035483 | 0.00040388 | 0.2 | 0.02
-Modify | 0.0057304 | 0.0083074 | 0.01159 | 2.8 | 0.38
-Other | | 0.01083 | | | 0.50
-
-Nlocal: 1000 ave 1628 max 523 min
+Pair | 1.2063 | 1.3671 | 1.4849 | 9.7 | 63.94
+Neigh | 0.25593 | 0.41674 | 0.59932 | 24.5 | 19.49
+Comm | 0.25287 | 0.33513 | 0.39698 | 9.9 | 15.67
+Output | 0.00024056 | 0.00026721 | 0.00028205 | 0.1 | 0.01
+Modify | 0.0058651 | 0.0082419 | 0.011365 | 2.7 | 0.39
+Other | | 0.01061 | | | 0.50
+
+Nlocal: 1000 ave 1513 max 612 min
Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost: 8641.5 ave 9769 max 7941 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-Neighs: 151654 ave 163181 max 145045 min
+Nghost: 8685.25 ave 9861 max 7992 min
Histogram: 2 0 0 0 1 0 0 0 0 1
+Neighs: 151657 ave 173252 max 122114 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
-Total # of neighbors = 606616
-Ave neighs/atom = 151.654
+Total # of neighbors = 606628
+Ave neighs/atom = 151.657
Neighbor list builds = 56
Dangerous builds = 0
-
-Total wall time: 0:00:09
+Total wall time: 0:00:08
diff --git a/examples/balance/log.27Sep16.balance.clock.static.g++.4 b/examples/balance/log.5Oct16.balance.clock.static.g++.4
similarity index 65%
rename from examples/balance/log.27Sep16.balance.clock.static.g++.4
rename to examples/balance/log.5Oct16.balance.clock.static.g++.4
index da6e94fb75cf0a5cccebb1f10db6270afe8ddd26..1348e396df22f444e9563ed505fe6bbff1039787 100644
--- a/examples/balance/log.27Sep16.balance.clock.static.g++.4
+++ b/examples/balance/log.5Oct16.balance.clock.static.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (26 Sep 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -42,7 +42,7 @@ Neighbor list info ...
master list distance cutoff = 5.3
ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7
- rebalancing time: 0.000447989 seconds
+ rebalancing time: 0.000463963 seconds
iteration count = 2
time weight factor: 1
initial/final max load/proc = 1200 1200
@@ -71,20 +71,20 @@ Step Temp E_pair E_mol TotEng Press
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
-Loop time of 1.42972 on 4 procs for 250 steps with 4000 atoms
+Loop time of 1.40211 on 4 procs for 250 steps with 4000 atoms
-Performance: 75539.346 tau/day, 174.860 timesteps/s
+Performance: 77026.670 tau/day, 178.302 timesteps/s
98.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.34009 | 0.65732 | 1.1925 | 42.3 | 45.98
-Neigh | 0.1324 | 0.17067 | 0.19962 | 6.6 | 11.94
-Comm | 0.03502 | 0.5933 | 0.88766 | 45.1 | 41.50
-Output | 0.0001173 | 0.00012749 | 0.00013947 | 0.1 | 0.01
-Modify | 0.0024164 | 0.0032778 | 0.0040991 | 1.0 | 0.23
-Other | | 0.00502 | | | 0.35
+Pair | 0.35738 | 0.65181 | 1.1696 | 41.3 | 46.49
+Neigh | 0.13196 | 0.17021 | 0.20914 | 7.5 | 12.14
+Comm | 0.034142 | 0.57176 | 0.88483 | 44.5 | 40.78
+Output | 0.0001142 | 0.0001266 | 0.00014806 | 0.1 | 0.01
+Modify | 0.0023732 | 0.0032824 | 0.0044029 | 1.3 | 0.23
+Other | | 0.004928 | | | 0.35
Nlocal: 1000 ave 1263 max 712 min
Histogram: 1 0 0 0 1 0 1 0 0 1
@@ -98,16 +98,16 @@ Ave neighs/atom = 149.325
Neighbor list builds = 23
Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
- rebalancing time: 0.000354052 seconds
- iteration count = 4
+ rebalancing time: 0.000343084 seconds
+ iteration count = 5
time weight factor: 1
- initial/final max load/proc = 1673.83 1097.18
- initial/final imbalance factor = 1.67383 1.09718
- x cuts: 0 0.296875 0.453125 0.605469 1
+ initial/final max load/proc = 1.35965 0.878579
+ initial/final imbalance factor = 1.65405 1.06882
+ x cuts: 0 0.304688 0.460938 0.634766 1
y cuts: 0 1
z cuts: 0 1
run 250
-Memory usage per processor = 2.7999 Mbytes
+Memory usage per processor = 2.78273 Mbytes
Step Temp E_pair E_mol TotEng Press
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
@@ -115,39 +115,39 @@ Step Temp E_pair E_mol TotEng Press
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
-Loop time of 1.10579 on 4 procs for 250 steps with 4000 atoms
+Loop time of 1.06588 on 4 procs for 250 steps with 4000 atoms
-Performance: 97667.971 tau/day, 226.083 timesteps/s
-99.2% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 101324.291 tau/day, 234.547 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.47383 | 0.65917 | 0.86391 | 21.2 | 59.61
-Neigh | 0.12071 | 0.17144 | 0.23972 | 11.6 | 15.50
-Comm | 0.10061 | 0.26652 | 0.39924 | 24.8 | 24.10
-Output | 0.00012779 | 0.00014991 | 0.00018096 | 0.2 | 0.01
-Modify | 0.0021801 | 0.0032307 | 0.0047314 | 1.8 | 0.29
-Other | | 0.005272 | | | 0.48
-
-Nlocal: 1000 ave 1479 max 635 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-Nghost: 8759.5 ave 9918 max 7969 min
-Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs: 149356 ave 195930 max 110209 min
+Pair | 0.45977 | 0.64931 | 0.82184 | 17.0 | 60.92
+Neigh | 0.11586 | 0.17099 | 0.23942 | 12.5 | 16.04
+Comm | 0.10905 | 0.23692 | 0.35707 | 18.4 | 22.23
+Output | 0.00011897 | 0.00014734 | 0.00017262 | 0.2 | 0.01
+Modify | 0.0020723 | 0.0032738 | 0.0047829 | 2.0 | 0.31
+Other | | 0.005239 | | | 0.49
+
+Nlocal: 1000 ave 1435 max 639 min
Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost: 8679.75 ave 9430 max 7994 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
+Neighs: 149356 ave 184268 max 102258 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
Total # of neighbors = 597424
Ave neighs/atom = 149.356
Neighbor list builds = 24
Dangerous builds = 0
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
- rebalancing time: 0.000221968 seconds
+ rebalancing time: 0.000194073 seconds
iteration count = 4
time weight factor: 1
- initial/final max load/proc = 1200.06 1176.79
- initial/final imbalance factor = 1.20006 1.17679
- x cuts: 0 0.306641 0.443359 0.595947 1
+ initial/final max load/proc = 0.948736 0.898491
+ initial/final imbalance factor = 1.15657 1.09532
+ x cuts: 0 0.314453 0.451172 0.602173 1
y cuts: 0 1
z cuts: 0 1
run 250
@@ -159,27 +159,27 @@ Step Temp E_pair E_mol TotEng Press
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
-Loop time of 1.10659 on 4 procs for 250 steps with 4000 atoms
+Loop time of 1.02789 on 4 procs for 250 steps with 4000 atoms
-Performance: 97597.325 tau/day, 225.920 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 105069.856 tau/day, 243.217 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.59596 | 0.67205 | 0.81576 | 10.9 | 60.73
-Neigh | 0.098 | 0.18193 | 0.2707 | 16.7 | 16.44
-Comm | 0.15524 | 0.24375 | 0.40352 | 19.4 | 22.03
-Output | 0.00013709 | 0.00017041 | 0.00020695 | 0.2 | 0.02
-Modify | 0.0016487 | 0.0032793 | 0.0050011 | 2.4 | 0.30
-Other | | 0.005414 | | | 0.49
-
-Nlocal: 1000 ave 1580 max 493 min
+Pair | 0.51012 | 0.64726 | 0.75553 | 11.2 | 62.97
+Neigh | 0.10374 | 0.17664 | 0.25597 | 15.7 | 17.19
+Comm | 0.10147 | 0.19583 | 0.28425 | 16.9 | 19.05
+Output | 0.00011802 | 0.000139 | 0.00015593 | 0.1 | 0.01
+Modify | 0.0017936 | 0.0032012 | 0.0047436 | 2.3 | 0.31
+Other | | 0.004817 | | | 0.47
+
+Nlocal: 1000 ave 1518 max 524 min
Histogram: 1 1 0 0 0 0 0 1 0 1
-Nghost: 8736.5 ave 9808 max 8009 min
+Nghost: 8714.5 ave 9870 max 7980 min
Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs: 149124 ave 178715 max 132100 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs: 149124 ave 173877 max 119242 min
+Histogram: 1 0 0 1 0 0 0 1 0 1
Total # of neighbors = 596497
Ave neighs/atom = 149.124
diff --git a/examples/balance/log.5Oct16.balance.g++.4 b/examples/balance/log.5Oct16.balance.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..692666c3f86282b26fca8459a3d7636646f7735d
--- /dev/null
+++ b/examples/balance/log.5Oct16.balance.g++.4
@@ -0,0 +1,202 @@
+LAMMPS (5 Oct 2016)
+# 2d circle of particles inside a box with LJ walls
+
+variable b index 0
+
+variable x index 50
+variable y index 20
+variable d index 20
+variable v index 5
+variable w index 2
+
+units lj
+dimension 2
+atom_style atomic
+boundary f f p
+
+lattice hex 0.85
+Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
+region box block 0 $x 0 $y -0.5 0.5
+region box block 0 50 0 $y -0.5 0.5
+region box block 0 50 0 20 -0.5 0.5
+create_box 1 box
+Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
+ 2 by 2 by 1 MPI processor grid
+region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
+region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
+region circle sphere 11 6.7735026918962581988 0.0 10
+create_atoms 1 region circle
+Created 361 atoms
+mass 1 1.0
+
+velocity all create 0.5 87287 loop geom
+velocity all set $v $w 0 sum yes
+velocity all set 5 $w 0 sum yes
+velocity all set 5 2 0 sum yes
+
+pair_style lj/cut 2.5
+pair_coeff 1 1 10.0 1.0 2.5
+
+neighbor 0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix 1 all nve
+
+fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
+fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
+fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
+fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
+
+comm_style tiled
+fix 10 all balance 50 0.9 rcb
+
+#compute 1 all property/atom proc
+#variable p atom c_1%10
+#dump 2 all custom 50 tmp.dump id v_p x y z
+
+#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
+#variable colors string # "red green blue yellow white # purple pink orange lime gray"
+#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
+
+thermo_style custom step temp epair press f_10[3] f_10
+thermo 100
+
+run 10000
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.8
+ ghost atom cutoff = 2.8
+ binsize = 1.4 -> bins = 42 29 1
+Memory usage per processor = 2.48839 Mbytes
+Step Temp E_pair Press f_10[3] f_10
+ 0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
+ 100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709
+ 200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102
+ 300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906
+ 400 26.522239 -29.965537 6.6787858 1.1855956 1.0083102
+ 500 25.725591 -29.168034 0.67065285 1.2520776 1.0083102
+ 600 26.247693 -29.692706 7.9887712 1.3074792 1.0083102
+ 700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102
+ 800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102
+ 900 23.635295 -27.372963 9.029962 1.1634349 1.0083102
+ 1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906
+ 1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906
+ 1200 17.214458 -20.726965 6.3578918 1.0304709 1.0193906
+ 1300 16.42404 -19.757268 3.9028429 1.1191136 1.0083102
+ 1400 15.012286 -18.095045 1.7699868 1.0858726 1.0193906
+ 1500 13.853156 -16.929243 1.0730365 1.0858726 1.0193906
+ 1600 13.655251 -16.659753 2.1723498 1.0747922 1.0083102
+ 1700 12.675328 -15.550697 1.8710911 1.0415512 1.0193906
+ 1800 12.657349 -15.825827 1.9350712 1.0193906 1.0193906
+ 1900 12.857141 -15.773 1.7624119 1.0193906 1.0304709
+ 2000 11.856547 -14.727128 1.7186493 1.1080332 1.0083102
+ 2100 12.113322 -14.953592 1.4400251 1.0415512 1.0193906
+ 2200 11.545208 -14.363826 1.1597272 1.0969529 1.0083102
+ 2300 11.433966 -14.302533 1.5537689 1.0969529 1.0083102
+ 2400 11.577739 -14.385288 1.3175128 1.0526316 1.0193906
+ 2500 11.308903 -14.130976 1.0372 1.0304709 1.0193906
+ 2600 11.03881 -13.846505 1.498497 1.0304709 1.0083102
+ 2700 10.70089 -13.790867 1.4450907 1.0637119 1.0083102
+ 2800 10.805792 -13.563219 1.2192081 1.0415512 1.0083102
+ 2900 10.421157 -13.168851 1.402862 1.0304709 1.0083102
+ 3000 10.400588 -13.097548 1.0337744 1.0526316 1.0083102
+ 3100 10.358923 -13.069844 0.90449608 1.0637119 1.0304709
+ 3200 10.006549 -12.712754 1.2690601 1.0415512 1.0083102
+ 3300 9.6601046 -12.398878 0.9892202 1.0193906 1.0083102
+ 3400 9.8691691 -12.644347 1.0763164 1.0526316 1.0193906
+ 3500 9.4257858 -12.095325 1.3422009 1.0747922 1.0193906
+ 3600 9.8117461 -12.559789 1.0175443 1.0415512 1.0083102
+ 3700 9.1821286 -11.849911 1.4515013 1.0415512 1.0083102
+ 3800 9.3099882 -12.081373 0.90072272 1.0193906 1.0193906
+ 3900 9.478143 -12.141401 1.0850242 1.0193906 1.0083102
+ 4000 9.2104886 -11.866265 0.69822096 1.0304709 1.0083102
+ 4100 8.8886161 -11.56296 0.89116764 1.0083102 1.0083102
+ 4200 8.7477884 -11.435867 1.155131 1.0415512 1.0083102
+ 4300 8.8404671 -11.475073 0.73376033 1.0193906 1.0083102
+ 4400 9.0720052 -11.722172 1.1153459 1.0193906 1.0193906
+ 4500 8.4943391 -11.10353 0.98158121 1.0304709 1.0193906
+ 4600 8.6208392 -11.25783 0.52722218 1.0304709 1.0304709
+ 4700 8.355727 -10.974506 0.9215792 1.0526316 1.0083102
+ 4800 7.9464294 -10.531082 0.96217105 1.0193906 1.0193906
+ 4900 8.1538037 -10.74077 0.93322839 1.0526316 1.0083102
+ 5000 8.0560766 -10.668117 0.89914093 1.0083102 1.0083102
+ 5100 7.8109289 -10.391977 0.89999269 1.0637119 1.0083102
+ 5200 7.5452618 -10.199853 0.85038647 1.0415512 1.0083102
+ 5300 7.5551774 -10.134568 0.48669864 1.0193906 1.0193906
+ 5400 7.5427574 -10.109261 0.51382249 1.0304709 1.0083102
+ 5500 7.3322385 -9.8794018 0.39341727 1.0304709 1.0193906
+ 5600 7.1576966 -9.7228317 0.49695339 1.0637119 1.0193906
+ 5700 6.9753083 -9.5665538 0.63845281 1.0637119 1.0193906
+ 5800 7.2002518 -9.7545436 0.8869362 1.0304709 1.0083102
+ 5900 6.7877615 -9.4201982 1.150461 1.0415512 1.0083102
+ 6000 7.2316113 -9.7609318 0.56956179 1.0083102 1.0083102
+ 6100 6.8517997 -9.3662525 0.69127091 1.0083102 1.0193906
+ 6200 6.7332571 -9.2601934 0.64092541 1.0747922 1.0193906
+ 6300 7.2653962 -9.812989 1.0089331 1.0415512 1.0193906
+ 6400 6.9924469 -9.5198187 0.50623927 1.0193906 1.0083102
+ 6500 6.7976268 -9.3171977 0.37708413 1.0304709 1.0193906
+ 6600 7.1400261 -9.6453688 0.51672188 1.0415512 1.0193906
+ 6700 7.0874791 -9.6159675 0.23431446 1.0193906 1.0083102
+ 6800 7.0934248 -9.6288017 0.73112796 1.0083102 1.0193906
+ 6900 7.0402806 -9.6881643 0.65441466 1.0193906 1.0193906
+ 7000 6.6077988 -9.1981347 0.81515889 1.0193906 1.0083102
+ 7100 6.6804693 -9.1892523 0.46231433 1.0193906 1.0083102
+ 7200 6.7050761 -9.2536735 0.68422675 1.0083102 1.0083102
+ 7300 6.6980524 -9.2116982 0.77722939 1.0083102 1.0193906
+ 7400 6.9237141 -9.4504319 0.50584321 1.0083102 1.0193906
+ 7500 6.7457236 -9.2517367 0.41774845 1.0193906 1.0083102
+ 7600 6.140572 -8.6271314 0.47012282 1.0193906 1.0193906
+ 7700 6.3154289 -8.8060017 0.30256453 1.0193906 1.0083102
+ 7800 6.4817555 -9.0034539 0.48964815 1.0193906 1.0193906
+ 7900 6.5509105 -9.046808 0.26620539 1.0304709 1.0083102
+ 8000 6.1907919 -8.7009493 0.36431296 1.0193906 1.0083102
+ 8100 6.6773106 -9.1825184 0.63034715 1.0193906 1.0083102
+ 8200 6.3651832 -8.865283 0.41221098 1.0193906 1.0193906
+ 8300 6.5319342 -9.0474918 0.50861431 1.0193906 1.0193906
+ 8400 6.0026097 -8.4829924 0.61261898 1.0304709 1.0193906
+ 8500 6.264053 -8.7484184 0.22150916 1.0193906 1.0193906
+ 8600 6.4822013 -8.9786803 0.79519176 1.0415512 1.0083102
+ 8700 6.1133663 -8.5901382 0.66131133 1.0193906 1.0193906
+ 8800 5.7750595 -8.2366077 0.54475083 1.0415512 1.0193906
+ 8900 5.7948059 -8.2720683 0.66374336 1.0083102 1.0083102
+ 9000 6.0180401 -8.4602116 0.35964058 1.0193906 1.0083102
+ 9100 5.6468037 -8.1226322 0.33562506 1.0083102 1.0083102
+ 9200 6.0286609 -8.4948458 0.81948932 1.0083102 1.0083102
+ 9300 5.3272121 -7.7564142 0.59727196 1.0193906 1.0083102
+ 9400 5.3686107 -7.8108198 0.49158335 1.0193906 1.0083102
+ 9500 5.5578127 -7.9767984 0.54325782 1.0083102 1.0083102
+ 9600 5.3535292 -7.7952435 0.51871219 1.0083102 1.0083102
+ 9700 5.2229146 -7.6572219 0.82526944 1.0193906 1.0193906
+ 9800 5.5316834 -7.9694409 -0.06268606 1.0193906 1.0083102
+ 9900 5.3195142 -7.7834343 0.98223661 1.0083102 1.0083102
+ 10000 5.4133458 -7.8543365 0.23338829 1.0304709 1.0083102
+Loop time of 0.41562 on 4 procs for 10000 steps with 361 atoms
+
+Performance: 10394107.789 tau/day, 24060.435 timesteps/s
+98.5% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.061998 | 0.074455 | 0.095533 | 4.7 | 17.91
+Neigh | 0.065831 | 0.070617 | 0.081226 | 2.4 | 16.99
+Comm | 0.11365 | 0.14064 | 0.16052 | 5.3 | 33.84
+Output | 0.0021498 | 0.0023028 | 0.0026829 | 0.5 | 0.55
+Modify | 0.040329 | 0.04214 | 0.043329 | 0.5 | 10.14
+Other | | 0.08546 | | | 20.56
+
+Nlocal: 90.25 ave 91 max 90 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 22 ave 25 max 18 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Neighs: 252.75 ave 342 max 132 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 1011
+Ave neighs/atom = 2.80055
+Neighbor list builds = 3495
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/balance/log.27Sep16.balance.group.dynamic.g++.4 b/examples/balance/log.5Oct16.balance.group.dynamic.g++.4
similarity index 84%
rename from examples/balance/log.27Sep16.balance.group.dynamic.g++.4
rename to examples/balance/log.5Oct16.balance.group.dynamic.g++.4
index 39cd51fac8470d56398f2c3664dd2e460dca5dca..b7b893e5fd1a1f4a46d9fc0f45e08c8a3ac34dad 100644
--- a/examples/balance/log.27Sep16.balance.group.dynamic.g++.4
+++ b/examples/balance/log.5Oct16.balance.group.dynamic.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (26 Sep 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -43,7 +43,7 @@ Neighbor list info ...
master list distance cutoff = 5.3
ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7
- rebalancing time: 0.000452042 seconds
+ rebalancing time: 0.000472069 seconds
iteration count = 2
group weights: fast=1 slow=1
initial/final max load/proc = 1200 1200
@@ -74,20 +74,20 @@ Step Temp E_pair E_mol TotEng Press Volume
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
-Loop time of 1.48606 on 4 procs for 250 steps with 4000 atoms
+Loop time of 1.40299 on 4 procs for 250 steps with 4000 atoms
-Performance: 72675.623 tau/day, 168.231 timesteps/s
+Performance: 76978.657 tau/day, 178.191 timesteps/s
99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.23243 | 0.67 | 1.2235 | 47.4 | 45.09
-Neigh | 0.17043 | 0.18781 | 0.21572 | 4.1 | 12.64
-Comm | 0.036635 | 0.61802 | 1.0727 | 51.6 | 41.59
-Output | 0.00011992 | 0.00013161 | 0.00015426 | 0.1 | 0.01
-Modify | 0.005506 | 0.0055596 | 0.0056329 | 0.1 | 0.37
-Other | | 0.004531 | | | 0.30
+Pair | 0.22572 | 0.65681 | 1.1571 | 45.2 | 46.82
+Neigh | 0.16769 | 0.18555 | 0.20139 | 3.0 | 13.23
+Comm | 0.033973 | 0.55042 | 0.99983 | 51.1 | 39.23
+Output | 0.00012207 | 0.00013012 | 0.00014353 | 0.1 | 0.01
+Modify | 0.0053966 | 0.0054266 | 0.0054569 | 0.0 | 0.39
+Other | | 0.004645 | | | 0.33
Nlocal: 1000 ave 1001 max 999 min
Histogram: 1 0 0 0 0 2 0 0 0 1
diff --git a/examples/balance/log.27Sep16.balance.group.static.g++.4 b/examples/balance/log.5Oct16.balance.group.static.g++.4
similarity index 82%
rename from examples/balance/log.27Sep16.balance.group.static.g++.4
rename to examples/balance/log.5Oct16.balance.group.static.g++.4
index f6ce53a60a4f0c78f6cc93ea3b67324c51101e2f..be7a8dfc2866f94bf19bcd15ad3942c69b6aa010 100644
--- a/examples/balance/log.27Sep16.balance.group.static.g++.4
+++ b/examples/balance/log.5Oct16.balance.group.static.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (26 Sep 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -38,7 +38,7 @@ Neighbor list info ...
master list distance cutoff = 5.3
ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7
- rebalancing time: 0.000433922 seconds
+ rebalancing time: 0.00113606 seconds
iteration count = 2
initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
@@ -47,7 +47,7 @@ Neighbor list info ...
z cuts: 0 1
balance 1.0 x uniform
- rebalancing time: 0.000152826 seconds
+ rebalancing time: 0.00050211 seconds
iteration count = 0
initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
@@ -57,7 +57,7 @@ balance 1.0 x uniform
variable weight atom (type==1)*1.0+(type==2)*v_factor
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
- rebalancing time: 0.000287056 seconds
+ rebalancing time: 0.000926018 seconds
iteration count = 2
weight variable: weight
initial/final max load/proc = 1200 1200
@@ -67,7 +67,7 @@ balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
z cuts: 0 1
balance 1.0 x uniform
- rebalancing time: 0.00011611 seconds
+ rebalancing time: 0.000455856 seconds
iteration count = 0
initial/final max load/proc = 1200 1200
initial/final imbalance factor = 1.2 1.2
@@ -81,7 +81,7 @@ group slow type 2
1400 atoms in group slow
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
- rebalancing time: 0.000248909 seconds
+ rebalancing time: 0.00071907 seconds
iteration count = 2
group weights: fast=1 slow=1
initial/final max load/proc = 1200 1200
@@ -110,20 +110,20 @@ Step Temp E_pair E_mol TotEng Press
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
-Loop time of 1.41033 on 4 procs for 250 steps with 4000 atoms
+Loop time of 1.42478 on 4 procs for 250 steps with 4000 atoms
-Performance: 76577.913 tau/day, 177.264 timesteps/s
-98.7% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 75800.979 tau/day, 175.465 timesteps/s
+99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.33785 | 0.6592 | 1.1713 | 41.7 | 46.74
-Neigh | 0.14133 | 0.17129 | 0.19681 | 5.6 | 12.15
-Comm | 0.039078 | 0.57085 | 0.87566 | 45.3 | 40.48
-Output | 0.00022721 | 0.00024492 | 0.00026417 | 0.1 | 0.02
-Modify | 0.0025113 | 0.0033261 | 0.0040808 | 1.0 | 0.24
-Other | | 0.005427 | | | 0.38
+Pair | 0.35155 | 0.65282 | 1.1868 | 42.1 | 45.82
+Neigh | 0.12951 | 0.16927 | 0.20492 | 7.4 | 11.88
+Comm | 0.03706 | 0.59419 | 0.90483 | 44.8 | 41.70
+Output | 0.00011921 | 0.00013947 | 0.00015664 | 0.1 | 0.01
+Modify | 0.0023413 | 0.0032853 | 0.0043154 | 1.2 | 0.23
+Other | | 0.005085 | | | 0.36
Nlocal: 1000 ave 1263 max 712 min
Histogram: 1 0 0 0 1 0 1 0 0 1
diff --git a/examples/balance/log.27Sep16.balance.kspace.g++.4 b/examples/balance/log.5Oct16.balance.kspace.g++.4
similarity index 68%
rename from examples/balance/log.27Sep16.balance.kspace.g++.4
rename to examples/balance/log.5Oct16.balance.kspace.g++.4
index fae56f81b72902a9ecba545d9e8d23aa743dd0c2..0a98c0d14f873a76ba391e1a854856339d9b7a88 100644
--- a/examples/balance/log.27Sep16.balance.kspace.g++.4
+++ b/examples/balance/log.5Oct16.balance.kspace.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (26 Sep 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -75,36 +75,36 @@ Step Temp E_pair E_mol TotEng Press Volume
150 13.992056 47.731988 0 68.714825 140.56926 4738.2137
200 11.617635 52.509395 0 69.931491 142.6933 4738.2137
250 13.536262 48.330072 0 68.629389 133.91619 4738.2137
- 300 12.619724 50.326376 0 69.25123 132.46494 4738.2137
- 350 14.513005 50.110693 0 71.874758 143.39284 4738.2137
- 400 12.429702 49.690909 0 68.3308 130.0808 4738.2137
- 450 13.928225 50.969523 0 71.856637 144.44675 4738.2137
- 500 13.286368 50.355522 0 70.280091 137.2389 4738.2137
-Loop time of 4.79482 on 4 procs for 500 steps with 4000 atoms
+ 300 12.619739 50.32635 0 69.251226 132.46483 4738.2137
+ 350 14.513905 50.104058 0 71.869473 143.37708 4738.2137
+ 400 12.410226 49.786147 0 68.396832 130.38693 4738.2137
+ 450 13.812498 51.076195 0 71.789763 144.8252 4738.2137
+ 500 13.278792 50.270368 0 70.183575 136.8547 4738.2137
+Loop time of 5.24456 on 4 procs for 500 steps with 4000 atoms
-Performance: 45048.596 tau/day, 104.279 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 41185.531 tau/day, 95.337 timesteps/s
+98.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.85927 | 1.571 | 2.2092 | 51.0 | 32.76
-Kspace | 0.61247 | 1.982 | 3.2697 | 85.3 | 41.34
-Neigh | 0.2976 | 0.98099 | 1.8525 | 68.1 | 20.46
-Comm | 0.090759 | 0.23335 | 0.34356 | 22.4 | 4.87
-Output | 0.00027442 | 0.00034857 | 0.0004065 | 0.3 | 0.01
-Modify | 0.013081 | 0.016089 | 0.0201 | 2.3 | 0.34
-Other | | 0.01104 | | | 0.23
-
-Nlocal: 1000 ave 1853 max 359 min
+Pair | 0.64469 | 1.5898 | 2.5249 | 68.8 | 30.31
+Kspace | 0.63052 | 2.3872 | 3.9848 | 97.6 | 45.52
+Neigh | 0.2153 | 0.986 | 1.9625 | 76.8 | 18.80
+Comm | 0.094079 | 0.25333 | 0.3749 | 23.9 | 4.83
+Output | 0.0002811 | 0.00035048 | 0.00040078 | 0.3 | 0.01
+Modify | 0.013268 | 0.016651 | 0.021077 | 2.6 | 0.32
+Other | | 0.01122 | | | 0.21
+
+Nlocal: 1000 ave 2010 max 228 min
Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost: 7773.5 ave 9196 max 6355 min
+Nghost: 7559.75 ave 9255 max 5915 min
Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs: 127368 ave 180948 max 71698 min
+Neighs: 127415 ave 215720 max 45292 min
Histogram: 2 0 0 0 0 0 0 0 0 2
-Total # of neighbors = 509471
-Ave neighs/atom = 127.368
+Total # of neighbors = 509660
+Ave neighs/atom = 127.415
Neighbor list builds = 124
Dangerous builds = 97
-Total wall time: 0:00:04
+Total wall time: 0:00:05
diff --git a/examples/balance/log.27Sep16.balance.neigh.dynamic.g++.4 b/examples/balance/log.5Oct16.balance.neigh.dynamic.g++.4
similarity index 61%
rename from examples/balance/log.27Sep16.balance.neigh.dynamic.g++.4
rename to examples/balance/log.5Oct16.balance.neigh.dynamic.g++.4
index 68e05d454c1e0a16cfa44de0995f4a7fded10c49..979da10e6c290c7f35031b01a9ddacec9ff9c686 100644
--- a/examples/balance/log.27Sep16.balance.neigh.dynamic.g++.4
+++ b/examples/balance/log.5Oct16.balance.neigh.dynamic.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (26 Sep 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -57,7 +57,7 @@ Neighbor list info ...
master list distance cutoff = 5.3
ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7
-WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65)
+WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
Memory usage per processor = 3.0442 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
@@ -71,26 +71,26 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
-Loop time of 2.27598 on 4 procs for 500 steps with 4000 atoms
+Loop time of 2.30888 on 4 procs for 500 steps with 4000 atoms
-Performance: 94904.173 tau/day, 219.686 timesteps/s
+Performance: 93551.974 tau/day, 216.555 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.1158 | 1.4132 | 1.6545 | 19.0 | 62.09
-Neigh | 0.25541 | 0.38197 | 0.55281 | 20.3 | 16.78
-Comm | 0.33626 | 0.46086 | 0.58471 | 14.7 | 20.25
-Output | 0.00030327 | 0.00033396 | 0.0003922 | 0.2 | 0.01
-Modify | 0.0061643 | 0.0082641 | 0.011169 | 2.4 | 0.36
-Other | | 0.01137 | | | 0.50
-
-Nlocal: 1000 ave 1551 max 604 min
+Pair | 1.0928 | 1.4128 | 1.6873 | 21.3 | 61.19
+Neigh | 0.26037 | 0.38342 | 0.55053 | 20.2 | 16.61
+Comm | 0.33912 | 0.49342 | 0.644 | 18.3 | 21.37
+Output | 0.00029206 | 0.00033247 | 0.00037789 | 0.2 | 0.01
+Modify | 0.0062437 | 0.0082552 | 0.010971 | 2.2 | 0.36
+Other | | 0.01067 | | | 0.46
+
+Nlocal: 1000 ave 1549 max 605 min
Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost: 8754.75 ave 9849 max 8074 min
+Nghost: 8755 ave 9851 max 8071 min
Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs: 149308 ave 163995 max 129030 min
+Neighs: 149308 ave 164554 max 128538 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 597231
@@ -111,26 +111,26 @@ Step Temp E_pair E_mol TotEng Press Volume
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
-Loop time of 2.14853 on 4 procs for 500 steps with 4000 atoms
+Loop time of 2.16949 on 4 procs for 500 steps with 4000 atoms
-Performance: 100533.652 tau/day, 232.717 timesteps/s
+Performance: 99562.401 tau/day, 230.469 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.1688 | 1.3591 | 1.5126 | 13.1 | 63.26
-Neigh | 0.24981 | 0.38774 | 0.57835 | 22.5 | 18.05
-Comm | 0.36101 | 0.38157 | 0.41179 | 3.0 | 17.76
-Output | 0.00031686 | 0.00034499 | 0.00040627 | 0.2 | 0.02
-Modify | 0.0059092 | 0.0082516 | 0.011432 | 2.6 | 0.38
-Other | | 0.01149 | | | 0.53
-
-Nlocal: 1000 ave 1559 max 601 min
+Pair | 1.1466 | 1.3644 | 1.5476 | 15.2 | 62.89
+Neigh | 0.25492 | 0.38744 | 0.57253 | 22.1 | 17.86
+Comm | 0.34836 | 0.39805 | 0.45037 | 6.7 | 18.35
+Output | 0.00028539 | 0.00031531 | 0.00037646 | 0.2 | 0.01
+Modify | 0.0060055 | 0.008239 | 0.011282 | 2.5 | 0.38
+Other | | 0.01107 | | | 0.51
+
+Nlocal: 1000 ave 1569 max 595 min
Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost: 8717.25 ave 9789 max 8011 min
+Nghost: 8715.25 ave 9779 max 8018 min
Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs: 150170 ave 165071 max 129263 min
+Neighs: 150170 ave 163282 max 132114 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 600678
@@ -148,29 +148,29 @@ Step Temp E_pair E_mol TotEng Press Volume
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
- 1400 0.53726925 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
+ 1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
- 1500 0.54223342 -6.2591056 0 -5.4459588 -1.886698 4738.2137
-Loop time of 2.13806 on 4 procs for 500 steps with 4000 atoms
+ 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
+Loop time of 2.17283 on 4 procs for 500 steps with 4000 atoms
-Performance: 101026.160 tau/day, 233.857 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 99409.423 tau/day, 230.114 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.1911 | 1.3674 | 1.5133 | 12.4 | 63.95
-Neigh | 0.2394 | 0.37334 | 0.55622 | 22.2 | 17.46
-Comm | 0.36084 | 0.37761 | 0.409 | 3.0 | 17.66
-Output | 0.00030899 | 0.00033534 | 0.00039768 | 0.2 | 0.02
-Modify | 0.0060141 | 0.0083458 | 0.011389 | 2.6 | 0.39
-Other | | 0.01105 | | | 0.52
-
-Nlocal: 1000 ave 1545 max 604 min
+Pair | 1.1581 | 1.3768 | 1.574 | 15.8 | 63.37
+Neigh | 0.24753 | 0.3727 | 0.54533 | 21.2 | 17.15
+Comm | 0.33306 | 0.40373 | 0.47481 | 9.3 | 18.58
+Output | 0.00036979 | 0.0003832 | 0.00039721 | 0.0 | 0.02
+Modify | 0.0059896 | 0.0082257 | 0.011168 | 2.5 | 0.38
+Other | | 0.01095 | | | 0.50
+
+Nlocal: 1000 ave 1543 max 605 min
Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost: 8704 ave 9801 max 7983 min
+Nghost: 8704.5 ave 9803 max 7983 min
Histogram: 2 0 0 0 0 1 0 0 0 1
-Neighs: 150494 ave 165851 max 129789 min
+Neighs: 150494 ave 166334 max 129306 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 601974
@@ -180,41 +180,41 @@ Dangerous builds = 0
run 500
Memory usage per processor = 3.06519 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
- 1500 0.54223342 -6.2591056 0 -5.4459588 -1.886698 4738.2137
- 1550 0.55327017 -6.2750125 0 -5.4453147 -1.9506581 4738.2137
- 1600 0.54419032 -6.2612626 0 -5.4451812 -1.8559458 4738.2137
- 1650 0.54710059 -6.2661984 0 -5.4457527 -1.8882842 4738.2137
- 1700 0.53665689 -6.2504959 0 -5.4457118 -1.8067985 4738.2137
- 1750 0.54864916 -6.2681196 0 -5.4453516 -1.8662894 4738.2137
- 1800 0.54476391 -6.2615108 0 -5.4445692 -1.8352746 4738.2137
- 1850 0.54142945 -6.2555553 0 -5.4436142 -1.8005732 4738.2137
- 1900 0.53992253 -6.2541407 0 -5.4444594 -1.7768992 4738.2137
- 1950 0.54663678 -6.2640967 0 -5.4443465 -1.7945736 4738.2137
- 2000 0.54563235 -6.2626431 0 -5.4443992 -1.807693 4738.2137
-Loop time of 2.18212 on 4 procs for 500 steps with 4000 atoms
-
-Performance: 98986.300 tau/day, 229.135 timesteps/s
-99.7% CPU use with 4 MPI tasks x no OpenMP threads
+ 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
+ 1550 0.55327018 -6.2750126 0 -5.4453148 -1.9506585 4738.2137
+ 1600 0.54419004 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
+ 1650 0.54710034 -6.2661938 0 -5.4457484 -1.8882763 4738.2137
+ 1700 0.53665691 -6.2504958 0 -5.4457117 -1.8068009 4738.2137
+ 1750 0.5486471 -6.2681127 0 -5.4453478 -1.8662656 4738.2137
+ 1800 0.54476222 -6.2615086 0 -5.4445695 -1.8352838 4738.2137
+ 1850 0.54143048 -6.2555517 0 -5.443609 -1.8005726 4738.2137
+ 1900 0.53992511 -6.254136 0 -5.4444508 -1.7768715 4738.2137
+ 1950 0.54665895 -6.2640958 0 -5.4443124 -1.7946993 4738.2137
+ 2000 0.5455751 -6.2625337 0 -5.4443756 -1.8072242 4738.2137
+Loop time of 2.20474 on 4 procs for 500 steps with 4000 atoms
+
+Performance: 97970.946 tau/day, 226.785 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.1776 | 1.3712 | 1.5256 | 13.4 | 62.84
-Neigh | 0.26314 | 0.4065 | 0.59956 | 22.6 | 18.63
-Comm | 0.36859 | 0.3845 | 0.41286 | 2.7 | 17.62
-Output | 0.00031281 | 0.00033575 | 0.00039792 | 0.2 | 0.02
-Modify | 0.0058827 | 0.0082896 | 0.011639 | 2.7 | 0.38
-Other | | 0.01133 | | | 0.52
-
-Nlocal: 1000 ave 1544 max 605 min
+Pair | 1.1731 | 1.3783 | 1.5498 | 14.7 | 62.51
+Neigh | 0.26429 | 0.40654 | 0.59777 | 22.6 | 18.44
+Comm | 0.36731 | 0.40043 | 0.44935 | 5.2 | 18.16
+Output | 0.00030565 | 0.00033122 | 0.00039625 | 0.2 | 0.02
+Modify | 0.0059974 | 0.008266 | 0.01132 | 2.6 | 0.37
+Other | | 0.01088 | | | 0.49
+
+Nlocal: 1000 ave 1539 max 607 min
Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost: 8676.25 ave 9831 max 7985 min
+Nghost: 8677 ave 9837 max 7981 min
Histogram: 2 0 0 0 1 0 0 0 0 1
-Neighs: 151653 ave 166956 max 130753 min
+Neighs: 151655 ave 168263 max 129443 min
Histogram: 1 0 0 1 0 0 0 0 0 2
-Total # of neighbors = 606611
-Ave neighs/atom = 151.653
+Total # of neighbors = 606619
+Ave neighs/atom = 151.655
Neighbor list builds = 56
Dangerous builds = 0
diff --git a/examples/balance/log.27Sep16.balance.neigh.rcb.g++.4 b/examples/balance/log.5Oct16.balance.neigh.rcb.g++.4
similarity index 66%
rename from examples/balance/log.27Sep16.balance.neigh.rcb.g++.4
rename to examples/balance/log.5Oct16.balance.neigh.rcb.g++.4
index 76a7b472a5b22bbe5f134a2beef6d43bfb14b32a..0ab49c229f9874cc30920d188066cbf36f504c09 100644
--- a/examples/balance/log.27Sep16.balance.neigh.rcb.g++.4
+++ b/examples/balance/log.5Oct16.balance.neigh.rcb.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (26 Sep 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -60,7 +60,7 @@ Neighbor list info ...
master list distance cutoff = 5.3
ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7
-WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65)
+WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
Memory usage per processor = 2.90262 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
@@ -69,34 +69,34 @@ Step Temp E_pair E_mol TotEng Press Volume
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
-Loop time of 0.943947 on 4 procs for 250 steps with 4000 atoms
+Loop time of 0.956315 on 4 procs for 250 steps with 4000 atoms
-Performance: 114413.252 tau/day, 264.845 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 112933.523 tau/day, 261.420 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.64601 | 0.66027 | 0.67403 | 1.2 | 69.95
-Neigh | 0.18111 | 0.18828 | 0.1953 | 1.2 | 19.95
-Comm | 0.072217 | 0.084395 | 0.096822 | 3.4 | 8.94
-Output | 0.00016904 | 0.00018668 | 0.00020409 | 0.1 | 0.02
-Modify | 0.005301 | 0.0055165 | 0.0056343 | 0.2 | 0.58
-Other | | 0.005294 | | | 0.56
-
-Nlocal: 1000 ave 1004 max 996 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-Nghost: 7674 ave 7678 max 7668 min
-Histogram: 1 0 0 0 0 0 1 0 1 1
-Neighs: 149349 ave 150214 max 148735 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
+Pair | 0.5859 | 0.6311 | 0.66986 | 4.1 | 65.99
+Neigh | 0.16996 | 0.18014 | 0.19678 | 2.4 | 18.84
+Comm | 0.078254 | 0.13416 | 0.18229 | 10.9 | 14.03
+Output | 0.00025582 | 0.0002594 | 0.00026608 | 0.0 | 0.03
+Modify | 0.0051248 | 0.0054137 | 0.0057077 | 0.3 | 0.57
+Other | | 0.005242 | | | 0.55
+
+Nlocal: 1000 ave 1103 max 932 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Nghost: 7617 ave 7871 max 7360 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs: 149349 ave 169737 max 137211 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
Total # of neighbors = 597396
Ave neighs/atom = 149.349
Neighbor list builds = 25
Dangerous builds = 0
run 250
-Memory usage per processor = 2.9031 Mbytes
+Memory usage per processor = 2.90266 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
@@ -104,27 +104,27 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
-Loop time of 0.886707 on 4 procs for 250 steps with 4000 atoms
+Loop time of 0.97826 on 4 procs for 250 steps with 4000 atoms
-Performance: 121798.994 tau/day, 281.942 timesteps/s
-99.7% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 110400.094 tau/day, 255.556 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.6277 | 0.63292 | 0.64433 | 0.8 | 71.38
-Neigh | 0.1778 | 0.17937 | 0.18309 | 0.5 | 20.23
-Comm | 0.05461 | 0.06445 | 0.070518 | 2.3 | 7.27
-Output | 0.00015926 | 0.00017142 | 0.00018311 | 0.1 | 0.02
-Modify | 0.0050013 | 0.0050754 | 0.0051844 | 0.1 | 0.57
-Other | | 0.004719 | | | 0.53
-
-Nlocal: 1000 ave 1008 max 990 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-Nghost: 7665.5 ave 7675 max 7650 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-Neighs: 149308 ave 149883 max 148467 min
+Pair | 0.62013 | 0.63258 | 0.63864 | 0.9 | 64.66
+Neigh | 0.17712 | 0.18068 | 0.18788 | 1.0 | 18.47
+Comm | 0.14206 | 0.15504 | 0.17108 | 2.7 | 15.85
+Output | 0.00014997 | 0.00018102 | 0.000247 | 0.3 | 0.02
+Modify | 0.0047612 | 0.0049355 | 0.0050402 | 0.1 | 0.50
+Other | | 0.004845 | | | 0.50
+
+Nlocal: 1000 ave 1003 max 997 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost: 7662.75 ave 7668 max 7656 min
Histogram: 1 0 0 0 1 0 0 0 1 1
+Neighs: 149308 ave 151009 max 146887 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 597231
Ave neighs/atom = 149.308
diff --git a/examples/balance/log.27Sep16.balance.neigh.static.g++.4 b/examples/balance/log.5Oct16.balance.neigh.static.g++.4
similarity index 67%
rename from examples/balance/log.27Sep16.balance.neigh.static.g++.4
rename to examples/balance/log.5Oct16.balance.neigh.static.g++.4
index d08243536143ee419f8805528f9c7098bae52982..0e9550ceb58b6b0b409bbab45b3c3c9f8b64284f 100644
--- a/examples/balance/log.27Sep16.balance.neigh.static.g++.4
+++ b/examples/balance/log.5Oct16.balance.neigh.static.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (26 Sep 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -38,8 +38,8 @@ Neighbor list info ...
master list distance cutoff = 5.3
ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7
-WARNING: No suitable neighbor list found. Neighbor weighted balancing skipped (../imbalance_neigh.cpp:65)
- rebalancing time: 0.00040102 seconds
+WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67)
+ rebalancing time: 0.00039506 seconds
iteration count = 3
neigh weight factor: 0.8
initial/final max load/proc = 1200 1000
@@ -68,20 +68,20 @@ Step Temp E_pair E_mol TotEng Press
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
-Loop time of 1.42566 on 4 procs for 250 steps with 4000 atoms
+Loop time of 1.41104 on 4 procs for 250 steps with 4000 atoms
-99.0% CPU use with 4 MPI tasks x no OpenMP threads
+98.7% CPU use with 4 MPI tasks x no OpenMP threads
balance 1.0 shift x 10 1.0 weight neigh 0.8
- rebalancing time: 0.000426054 seconds
+ rebalancing time: 0.000409126 seconds
iteration count = 10
neigh weight factor: 0.8
- initial/final max load/proc = 1687.06 1002.87
- initial/final imbalance factor = 1.68662 1.0026
- x cuts: 0 0.306885 0.452881 0.599335 1
+ initial/final max load/proc = 220132 125739
+ initial/final imbalance factor = 1.75833 1.00436
+ x cuts: 0 0.304443 0.450928 0.626678 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
-Memory usage per processor = 2.7999 Mbytes
+Memory usage per processor = 2.78273 Mbytes
Step Temp E_pair E_mol TotEng Press
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
@@ -89,16 +89,16 @@ Step Temp E_pair E_mol TotEng Press
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
-Loop time of 1.02512 on 4 procs for 250 steps with 4000 atoms
+Loop time of 1.06236 on 4 procs for 250 steps with 4000 atoms
99.4% CPU use with 4 MPI tasks x no OpenMP threads
balance 1.0 shift x 10 1.0 weight neigh 0.8
- rebalancing time: 0.000252008 seconds
+ rebalancing time: 0.000265121 seconds
iteration count = 10
neigh weight factor: 0.8
- initial/final max load/proc = 1054.41 1008.56
- initial/final imbalance factor = 1.05567 1.00976
- x cuts: 0 0.303588 0.449887 0.597189 1
+ initial/final max load/proc = 147109 128929
+ initial/final imbalance factor = 1.14487 1.00338
+ x cuts: 0 0.304873 0.449926 0.59527 1
y cuts: 0 1
z cuts: 0 1
run 250 post no
@@ -110,17 +110,17 @@ Step Temp E_pair E_mol TotEng Press
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
-Loop time of 1.03672 on 4 procs for 250 steps with 4000 atoms
+Loop time of 1.02794 on 4 procs for 250 steps with 4000 atoms
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
- rebalancing time: 0.000267982 seconds
+ rebalancing time: 0.000314951 seconds
iteration count = 10
neigh weight factor: 0.8
time weight factor: 0.6
- initial/final max load/proc = 1393.27 1116.61
- initial/final imbalance factor = 1.25201 1.0034
- x cuts: 0 0.337163 0.448601 0.555904 1
+ initial/final max load/proc = 109.37 93.2369
+ initial/final imbalance factor = 1.17599 1.00252
+ x cuts: 0 0.31323 0.448651 0.560211 1
y cuts: 0 1
z cuts: 0 1
run 250
@@ -132,40 +132,40 @@ Step Temp E_pair E_mol TotEng Press
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
-Loop time of 1.07042 on 4 procs for 250 steps with 4000 atoms
+Loop time of 1.0482 on 4 procs for 250 steps with 4000 atoms
-Performance: 100895.237 tau/day, 233.554 timesteps/s
-99.3% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 103033.455 tau/day, 238.503 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.56894 | 0.64706 | 0.72522 | 8.1 | 60.45
-Neigh | 0.091286 | 0.17756 | 0.29256 | 20.9 | 16.59
-Comm | 0.042178 | 0.23721 | 0.40194 | 31.6 | 22.16
-Output | 0.00012493 | 0.0001505 | 0.00017571 | 0.1 | 0.01
-Modify | 0.0016253 | 0.0032219 | 0.0054028 | 2.9 | 0.30
-Other | | 0.005214 | | | 0.49
-
-Nlocal: 1000 ave 1695 max 489 min
+Pair | 0.59706 | 0.65768 | 0.71098 | 5.8 | 62.74
+Neigh | 0.094988 | 0.17834 | 0.28455 | 19.8 | 17.01
+Comm | 0.057361 | 0.20341 | 0.34531 | 28.7 | 19.41
+Output | 0.00013709 | 0.00020045 | 0.0002768 | 0.4 | 0.02
+Modify | 0.0016088 | 0.0032223 | 0.0052993 | 2.8 | 0.31
+Other | | 0.005343 | | | 0.51
+
+Nlocal: 1000 ave 1684 max 506 min
Histogram: 2 0 0 0 0 0 1 0 0 1
-Nghost: 8733.5 ave 10199 max 7650 min
+Nghost: 8706.25 ave 10207 max 7655 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Neighs: 150170 ave 163204 max 140236 min
Histogram: 2 0 0 0 0 0 1 0 0 1
-Neighs: 150170 ave 166473 max 132232 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 600681
Ave neighs/atom = 150.17
Neighbor list builds = 25
Dangerous builds = 0
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
- rebalancing time: 0.000238895 seconds
+ rebalancing time: 0.000258207 seconds
iteration count = 10
neigh weight factor: 0.8
time weight factor: 0.6
- initial/final max load/proc = 1167.62 1095.43
- initial/final imbalance factor = 1.07395 1.00755
- x cuts: 0 0.345978 0.449963 0.551398 1
+ initial/final max load/proc = 96.6033 94.7484
+ initial/final imbalance factor = 1.0231 1.00345
+ x cuts: 0 0.315478 0.450068 0.579538 1
y cuts: 0 1
z cuts: 0 1
run 250
@@ -177,27 +177,27 @@ Step Temp E_pair E_mol TotEng Press
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797
-Loop time of 1.11596 on 4 procs for 250 steps with 4000 atoms
+Loop time of 1.02694 on 4 procs for 250 steps with 4000 atoms
-Performance: 96777.859 tau/day, 224.023 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 105166.691 tau/day, 243.441 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.56315 | 0.66085 | 0.76319 | 10.9 | 59.22
-Neigh | 0.085606 | 0.18033 | 0.29805 | 21.9 | 16.16
-Comm | 0.044225 | 0.2661 | 0.4596 | 35.4 | 23.84
-Output | 0.00015068 | 0.0001756 | 0.00020194 | 0.1 | 0.02
-Modify | 0.0015557 | 0.0032289 | 0.0054245 | 3.0 | 0.29
-Other | | 0.005279 | | | 0.47
-
-Nlocal: 1000 ave 1694 max 462 min
+Pair | 0.6025 | 0.64932 | 0.70125 | 5.6 | 63.23
+Neigh | 0.093299 | 0.17549 | 0.27782 | 19.3 | 17.09
+Comm | 0.05188 | 0.19352 | 0.31909 | 28.5 | 18.84
+Output | 0.00022793 | 0.00024354 | 0.00027609 | 0.1 | 0.02
+Modify | 0.0016394 | 0.0032356 | 0.0052338 | 2.8 | 0.32
+Other | | 0.005129 | | | 0.50
+
+Nlocal: 1000 ave 1659 max 494 min
Histogram: 2 0 0 0 0 0 0 1 0 1
-Nghost: 8755.25 ave 10227 max 7675 min
-Histogram: 2 0 0 0 0 0 1 0 0 1
-Neighs: 149995 ave 173733 max 125545 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost: 8646.75 ave 9782 max 7837 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Neighs: 149995 ave 165511 max 134186 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 599979
Ave neighs/atom = 149.995
diff --git a/examples/balance/log.27Sep16.balance.var.dynamic.g++.2 b/examples/balance/log.5Oct16.balance.var.dynamic.g++.2
similarity index 64%
rename from examples/balance/log.27Sep16.balance.var.dynamic.g++.2
rename to examples/balance/log.5Oct16.balance.var.dynamic.g++.2
index 776ff847a507cd5d01911444d256f0bcc741f081..8015823c6d03d44699d8d9625aed631041e93308 100644
--- a/examples/balance/log.27Sep16.balance.var.dynamic.g++.2
+++ b/examples/balance/log.5Oct16.balance.var.dynamic.g++.2
@@ -1,4 +1,4 @@
-LAMMPS (26 Sep 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -42,7 +42,7 @@ Neighbor list info ...
master list distance cutoff = 5.3
ghost atom cutoff = 5.3
binsize = 2.65 -> bins = 7 7 7
- rebalancing time: 0.000465155 seconds
+ rebalancing time: 0.001688 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
@@ -87,26 +87,26 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
-Loop time of 3.69088 on 2 procs for 500 steps with 4000 atoms
+Loop time of 4.87829 on 2 procs for 500 steps with 4000 atoms
-Performance: 58522.605 tau/day, 135.469 timesteps/s
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+Performance: 44277.854 tau/day, 102.495 timesteps/s
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.3504 | 2.5517 | 2.7529 | 12.6 | 69.13
-Neigh | 0.64397 | 0.73493 | 0.82589 | 10.6 | 19.91
-Comm | 0.084433 | 0.37799 | 0.67156 | 47.7 | 10.24
-Output | 0.00024199 | 0.00026727 | 0.00029254 | 0.2 | 0.01
-Modify | 0.013371 | 0.014984 | 0.016598 | 1.3 | 0.41
-Other | | 0.01102 | | | 0.30
-
-Nlocal: 2000 ave 2358 max 1642 min
+Pair | 1.4978 | 2.6788 | 3.8597 | 72.2 | 54.91
+Neigh | 0.6012 | 0.75888 | 0.91656 | 18.1 | 15.56
+Comm | 0.073541 | 1.4134 | 2.7532 | 112.7 | 28.97
+Output | 0.00026584 | 0.00027144 | 0.00027704 | 0.0 | 0.01
+Modify | 0.013387 | 0.015078 | 0.01677 | 1.4 | 0.31
+Other | | 0.01191 | | | 0.24
+
+Nlocal: 2000 ave 2452 max 1548 min
Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 10463 ave 11178 max 9748 min
+Nghost: 10456.5 ave 11082 max 9831 min
Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 298070 ave 345748 max 250391 min
+Neighs: 298070 ave 470560 max 125579 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 596139
@@ -114,7 +114,7 @@ Ave neighs/atom = 149.035
Neighbor list builds = 51
Dangerous builds = 0
run 500
-Memory usage per processor = 3.24081 Mbytes
+Memory usage per processor = 3.24422 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
@@ -127,26 +127,26 @@ Step Temp E_pair E_mol TotEng Press Volume
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
-Loop time of 4.04546 on 2 procs for 500 steps with 4000 atoms
+Loop time of 5.11308 on 2 procs for 500 steps with 4000 atoms
-Performance: 53393.133 tau/day, 123.595 timesteps/s
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+Performance: 42244.620 tau/day, 97.788 timesteps/s
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.0718 | 2.5709 | 3.0701 | 31.1 | 63.55
-Neigh | 0.58891 | 0.73311 | 0.87732 | 16.8 | 18.12
-Comm | 0.068946 | 0.71436 | 1.3598 | 76.4 | 17.66
-Output | 0.00024986 | 0.00027978 | 0.00030971 | 0.2 | 0.01
-Modify | 0.012742 | 0.015146 | 0.01755 | 2.0 | 0.37
-Other | | 0.01163 | | | 0.29
-
-Nlocal: 2000 ave 2384 max 1616 min
+Pair | 1.0421 | 2.5613 | 4.0806 | 94.9 | 50.09
+Neigh | 0.51289 | 0.72321 | 0.93354 | 24.7 | 14.14
+Comm | 0.069973 | 1.8016 | 3.5332 | 129.0 | 35.24
+Output | 0.000283 | 0.00028694 | 0.00029087 | 0.0 | 0.01
+Modify | 0.012173 | 0.015003 | 0.017834 | 2.3 | 0.29
+Other | | 0.01164 | | | 0.23
+
+Nlocal: 2000 ave 2497 max 1503 min
Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 10412.5 ave 11172 max 9653 min
+Nghost: 10396.5 ave 10916 max 9877 min
Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 300836 ave 358757 max 242914 min
+Neighs: 300836 ave 484375 max 117296 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 601671
@@ -155,20 +155,20 @@ Neighbor list builds = 51
Dangerous builds = 0
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
- rebalancing time: 0.000392914 seconds
+ rebalancing time: 0.000527143 seconds
iteration count = 10
group weights: fast=0.8 slow=2.5
storing weight in atom property d_WEIGHT
- initial/final max load/proc = 3464.4 2800.6
- initial/final imbalance factor = 1.24172 1.0038
- x cuts: 0 0.454927 1
+ initial/final max load/proc = 4318.1 2791.9
+ initial/final imbalance factor = 1.54771 1.00068
+ x cuts: 0 0.454292 1
y cuts: 0 1
z cuts: 0 1
fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
run 500
-Memory usage per processor = 3.24081 Mbytes
+Memory usage per processor = 3.24422 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
@@ -179,28 +179,28 @@ Step Temp E_pair E_mol TotEng Press Volume
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
- 1450 0.54218439 -6.2574683 0 -5.444395 -1.7901189 4738.2137
- 1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
-Loop time of 3.50707 on 2 procs for 500 steps with 4000 atoms
+ 1450 0.54218439 -6.2574683 0 -5.444395 -1.7901188 4738.2137
+ 1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
+Loop time of 5.31552 on 2 procs for 500 steps with 4000 atoms
-Performance: 61589.821 tau/day, 142.569 timesteps/s
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+Performance: 40635.746 tau/day, 94.064 timesteps/s
+98.8% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.4976 | 2.5822 | 2.6669 | 5.3 | 73.63
-Neigh | 0.69706 | 0.73285 | 0.76865 | 4.2 | 20.90
-Comm | 0.11878 | 0.16671 | 0.21464 | 11.7 | 4.75
-Output | 0.00026321 | 0.00028443 | 0.00030565 | 0.1 | 0.01
-Modify | 0.013662 | 0.014432 | 0.015203 | 0.6 | 0.41
-Other | | 0.01054 | | | 0.30
-
-Nlocal: 2000 ave 2113 max 1887 min
+Pair | 1.157 | 2.6457 | 4.1345 | 91.5 | 49.77
+Neigh | 0.42836 | 0.74879 | 1.0692 | 37.0 | 14.09
+Comm | 0.079503 | 1.8922 | 3.7049 | 131.8 | 35.60
+Output | 0.000386 | 0.00045156 | 0.00051713 | 0.3 | 0.01
+Modify | 0.010813 | 0.015272 | 0.019732 | 3.6 | 0.29
+Other | | 0.01305 | | | 0.25
+
+Nlocal: 2000 ave 3010 max 990 min
Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 10348.5 ave 10873 max 9824 min
+Nghost: 10343 ave 12129 max 8557 min
Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 302958 ave 314826 max 291091 min
+Neighs: 302958 ave 519016 max 86901 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 605917
@@ -208,43 +208,43 @@ Ave neighs/atom = 151.479
Neighbor list builds = 51
Dangerous builds = 0
run 500
-Memory usage per processor = 3.24081 Mbytes
+Memory usage per processor = 3.26138 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
- 1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
+ 1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
1550 0.5371361 -6.250403 0 -5.4449003 -1.7647032 4738.2137
1600 0.54679572 -6.2646443 0 -5.4446558 -1.8115723 4738.2137
- 1650 0.53806586 -6.2519009 0 -5.4450039 -1.7409151 4738.2137
- 1700 0.53479442 -6.2469034 0 -5.4449123 -1.7162447 4738.2137
- 1750 0.53714075 -6.2506513 0 -5.4451416 -1.7340207 4738.2137
- 1800 0.52750518 -6.2358818 0 -5.4448219 -1.6875359 4738.2137
- 1850 0.54585315 -6.2629365 0 -5.4443615 -1.7758587 4738.2137
- 1900 0.53011039 -6.238762 0 -5.4437952 -1.6381988 4738.2137
- 1950 0.54287744 -6.2583143 0 -5.4442018 -1.7367676 4738.2137
- 2000 0.52770954 -6.2349628 0 -5.4435964 -1.5593554 4738.2137
-Loop time of 3.46214 on 2 procs for 500 steps with 4000 atoms
-
-Performance: 62389.230 tau/day, 144.420 timesteps/s
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+ 1650 0.5380659 -6.2519009 0 -5.4450038 -1.7409149 4738.2137
+ 1700 0.53479444 -6.2469033 0 -5.4449122 -1.7162442 4738.2137
+ 1750 0.53714076 -6.2506512 0 -5.4451415 -1.7340198 4738.2137
+ 1800 0.5275053 -6.2358817 0 -5.4448216 -1.6875364 4738.2137
+ 1850 0.54585433 -6.2629377 0 -5.4443609 -1.7758622 4738.2137
+ 1900 0.53011157 -6.2387715 0 -5.4438029 -1.6382145 4738.2137
+ 1950 0.54287707 -6.2583052 0 -5.4441932 -1.7367502 4738.2137
+ 2000 0.52771203 -6.2349621 0 -5.443592 -1.5593714 4738.2137
+Loop time of 5.52542 on 2 procs for 500 steps with 4000 atoms
+
+Performance: 39092.050 tau/day, 90.491 timesteps/s
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.5495 | 2.5809 | 2.6123 | 2.0 | 74.55
-Neigh | 0.68762 | 0.72466 | 0.7617 | 4.4 | 20.93
-Comm | 0.12518 | 0.13173 | 0.13829 | 1.8 | 3.80
-Output | 0.00024581 | 0.00026357 | 0.00028133 | 0.1 | 0.01
-Modify | 0.013486 | 0.014313 | 0.015139 | 0.7 | 0.41
-Other | | 0.01028 | | | 0.30
-
-Nlocal: 2000 ave 2135 max 1865 min
+Pair | 0.71557 | 2.5165 | 4.3174 | 113.5 | 45.54
+Neigh | 0.33034 | 0.71217 | 1.094 | 45.2 | 12.89
+Comm | 0.079871 | 2.2671 | 4.4544 | 145.3 | 41.03
+Output | 0.00027609 | 0.00034881 | 0.00042152 | 0.4 | 0.01
+Modify | 0.0095153 | 0.015319 | 0.021122 | 4.7 | 0.28
+Other | | 0.01399 | | | 0.25
+
+Nlocal: 2000 ave 3030 max 970 min
Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost: 10311.5 ave 10838 max 9785 min
+Nghost: 10272.5 ave 12222 max 8323 min
Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs: 303996 ave 309135 max 298857 min
+Neighs: 303996 ave 524806 max 83185 min
Histogram: 1 0 0 0 0 0 0 0 0 1
-Total # of neighbors = 607992
+Total # of neighbors = 607991
Ave neighs/atom = 151.998
Neighbor list builds = 51
Dangerous builds = 0
-Total wall time: 0:00:14
+Total wall time: 0:00:20
diff --git a/examples/body/log.15Feb16.body.g++.1 b/examples/body/log.15Feb16.body.g++.1
deleted file mode 100644
index 150630405ad2ebf46a21917555bf2feaa1cb071d..0000000000000000000000000000000000000000
--- a/examples/body/log.15Feb16.body.g++.1
+++ /dev/null
@@ -1,86 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 2d polygon nparticle bodies
-
-units lj
-dimension 2
-atom_style body nparticle 2 6
-
-read_data data.body
- orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 100 atoms
- 100 bodies
-
-velocity all create 1.44 87287 loop geom
-
-pair_style body 5.0
-pair_coeff * * 1.0 1.0
-
-neighbor 0.3 bin
-
-fix 1 all nve/body
-fix 2 all enforce2d
-
-#compute 1 all body/local type 1 2 3
-#dump 1 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
-
-thermo 500
-run 10000
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 5.3
- ghost atom cutoff = 5.3
- binsize = 2.65 -> bins = 12 12 1
-Memory usage per processor = 3.95249 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.44 -0.63799525 0 0.78760475 -0.15028724
- 500 1.5681124 -1.6060641 0 -0.053632801 0.23819933
- 1000 1.7596217 -1.7290976 0 0.012927885 0.12600944
- 1500 1.5746717 -1.5427933 0 0.016131762 0.21832857
- 2000 1.618761 -1.5563092 0 0.04626422 0.35910744
- 2500 1.7204861 -1.6946681 0 0.0086130985 0.24678557
- 3000 1.7361478 -1.7074239 0 0.011362383 0.28900802
- 3500 1.6065118 -1.5857229 0 0.0047237772 0.43793842
- 4000 1.8157912 -1.7310796 0 0.06655375 0.072835934
- 4500 1.7986098 -1.74424 0 0.036383686 0.25507425
- 5000 1.7182236 -1.7110892 0 -0.010047817 0.19846764
- 5500 1.6246782 -1.5532517 0 0.055179713 0.38134959
- 6000 1.5745671 -1.6393559 0 -0.08053447 0.52399765
- 6500 1.7556697 -1.8091946 0 -0.071081574 0.25253905
- 7000 1.6360783 -1.7317121 0 -0.11199463 0.19797181
- 7500 1.7873556 -1.6976635 0 0.071818533 0.18343875
- 8000 1.4168755 -1.5596513 0 -0.15694455 0.38638741
- 8500 1.659868 -1.6673176 0 -0.024048309 0.17576797
- 9000 1.7040724 -1.6906772 0 -0.0036454592 0.12467855
- 9500 1.6305347 -1.7599864 0 -0.14575703 0.11285404
- 10000 1.7422091 -1.8887509 0 -0.16396383 0.29065244
-Loop time of 2.35255 on 1 procs for 10000 steps with 100 atoms
-
-Performance: 1836307.682 tau/day, 4250.712 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 2.1426 | 2.1426 | 2.1426 | 0.0 | 91.08
-Neigh | 0.016685 | 0.016685 | 0.016685 | 0.0 | 0.71
-Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 1.13
-Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01
-Modify | 0.16023 | 0.16023 | 0.16023 | 0.0 | 6.81
-Other | | 0.006348 | | | 0.27
-
-Nlocal: 100 ave 100 max 100 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 82 ave 82 max 82 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 428 ave 428 max 428 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 428
-Ave neighs/atom = 4.28
-Neighbor list builds = 776
-Dangerous builds = 65
-Total wall time: 0:00:02
diff --git a/examples/body/log.15Feb16.body.g++.4 b/examples/body/log.15Feb16.body.g++.4
deleted file mode 100644
index 28c1f1ebe8595620cfe715567006be05eb96c2cb..0000000000000000000000000000000000000000
--- a/examples/body/log.15Feb16.body.g++.4
+++ /dev/null
@@ -1,86 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 2d polygon nparticle bodies
-
-units lj
-dimension 2
-atom_style body nparticle 2 6
-
-read_data data.body
- orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
- 2 by 2 by 1 MPI processor grid
- reading atoms ...
- 100 atoms
- 100 bodies
-
-velocity all create 1.44 87287 loop geom
-
-pair_style body 5.0
-pair_coeff * * 1.0 1.0
-
-neighbor 0.3 bin
-
-fix 1 all nve/body
-fix 2 all enforce2d
-
-#compute 1 all body/local type 1 2 3
-#dump 1 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
-
-thermo 500
-run 10000
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 5.3
- ghost atom cutoff = 5.3
- binsize = 2.65 -> bins = 12 12 1
-Memory usage per processor = 3.93947 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 1.44 -0.63799525 0 0.78760475 -0.15028724
- 500 1.5681124 -1.6060641 0 -0.053632801 0.23819933
- 1000 1.7596217 -1.7290976 0 0.012927885 0.12600944
- 1500 1.5746718 -1.5427933 0 0.016131767 0.21832856
- 2000 1.6187614 -1.5563097 0 0.046264104 0.35910742
- 2500 1.7210993 -1.6955088 0 0.0083794889 0.24522984
- 3000 1.7893309 -1.752166 0 0.019271611 0.1013425
- 3500 1.8922335 -1.7645965 0 0.10871463 0.51383163
- 4000 1.7068531 -1.6754593 0 0.014325271 0.31615632
- 4500 1.6924784 -1.7467381 0 -0.071184511 0.13138777
- 5000 1.7693873 -1.7177224 0 0.033971031 0.15253256
- 5500 1.6829564 -1.6729159 0 -0.0067890531 0.13745591
- 6000 1.9528594 -1.8229135 0 0.11041735 0.21444568
- 6500 1.8827185 -2.0037589 0 -0.13986752 0.044294616
- 7000 1.4723386 -1.6538512 0 -0.19623597 0.23973507
- 7500 1.7787216 -1.729955 0 0.030979334 0.15662931
- 8000 1.8821398 -1.8913154 0 -0.027996988 0.26972798
- 8500 1.7200393 -1.771927 0 -0.069088004 0.48600924
- 9000 1.6731944 -1.702556 0 -0.046093535 0.1259234
- 9500 1.7159449 -1.6430047 0 0.0557808 0.3620955
- 10000 1.4879693 -1.5303732 0 -0.057283589 0.34668456
-Loop time of 0.853475 on 4 procs for 10000 steps with 100 atoms
-
-Performance: 5061659.129 tau/day, 11716.804 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.48406 | 0.55202 | 0.69789 | 11.6 | 64.68
-Neigh | 0.0044043 | 0.0046293 | 0.0049062 | 0.3 | 0.54
-Comm | 0.091245 | 0.24104 | 0.30869 | 18.0 | 28.24
-Output | 0.00033712 | 0.00036192 | 0.00039911 | 0.1 | 0.04
-Modify | 0.040754 | 0.042422 | 0.044837 | 0.7 | 4.97
-Other | | 0.013 | | | 1.52
-
-Nlocal: 25 ave 29 max 20 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Nghost: 44 ave 45 max 43 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs: 104 ave 133 max 64 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-
-Total # of neighbors = 416
-Ave neighs/atom = 4.16
-Neighbor list builds = 773
-Dangerous builds = 31
-Total wall time: 0:00:00
diff --git a/examples/body/log.5Oct16.body.g++.1 b/examples/body/log.5Oct16.body.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..e7b7b381c3405a96252874da45b79d94d86647f9
--- /dev/null
+++ b/examples/body/log.5Oct16.body.g++.1
@@ -0,0 +1,171 @@
+LAMMPS (5 Oct 2016)
+# 2d polygon nparticle bodies
+
+units lj
+dimension 2
+atom_style body nparticle 2 6
+
+read_data data.body
+ orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 100 atoms
+ 100 bodies
+
+velocity all create 1.44 87287 loop geom
+
+pair_style body 5.0
+pair_coeff * * 1.0 1.0
+
+neighbor 0.5 bin
+neigh_modify every 1 delay 0 check yes
+
+fix 1 all nve/body
+#fix 1 all nvt/body temp 1.44 1.44 1.0
+fix 2 all enforce2d
+
+#compute 1 all body/local type 1 2 3
+#dump 1 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
+
+#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5 body type 1.0 0
+#dump_modify 2 pad 5
+
+thermo 100
+run 10000
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 5.5
+ ghost atom cutoff = 5.5
+ binsize = 2.75 -> bins = 12 12 1
+Memory usage per processor = 4.44944 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 1.44 -0.63799525 0 0.78760475 -0.15028724
+ 100 1.642337 -1.0003869 0 0.62552682 0.16140818
+ 200 1.470473 -1.2465469 0 0.20922135 0.35146925
+ 300 1.4834687 -1.3464946 0 0.12213946 0.40783535
+ 400 1.5075814 -1.6170041 0 -0.12449852 0.11302717
+ 500 1.5681124 -1.6060641 0 -0.053632801 0.23819933
+ 600 1.7129405 -1.6939468 0 0.0018642497 0.46490776
+ 700 1.5803869 -1.6182998 0 -0.053716823 0.36807869
+ 800 1.6454324 -1.6537709 0 -0.024792836 0.21305673
+ 900 1.5454528 -1.6310447 0 -0.10104644 0.22323772
+ 1000 1.7596217 -1.7290976 0 0.012927885 0.12600944
+ 1100 1.3845533 -1.635035 0 -0.26432721 0.31778997
+ 1200 1.6448321 -1.6985254 0 -0.070141617 0.14347958
+ 1300 1.6158541 -1.581817 0 0.017878542 0.16186588
+ 1400 1.4702758 -1.5210898 0 -0.065516797 0.35241206
+ 1500 1.5746718 -1.5427933 0 0.016131764 0.21832857
+ 1600 1.5276572 -1.6755951 0 -0.16321447 -0.046196207
+ 1700 1.8182153 -1.7471337 0 0.052899504 0.14576284
+ 1800 1.8054446 -1.8814075 0 -0.094017352 0.11678153
+ 1900 1.6318148 -1.636557 0 -0.021060353 0.29300401
+ 2000 1.6187604 -1.5563087 0 0.046264125 0.35910875
+ 2100 1.8270056 -1.9189599 0 -0.11022441 -0.031374982
+ 2200 1.8203075 -1.8672658 0 -0.065161309 0.38667462
+ 2300 2.1336292 -1.8962621 0 0.2160309 0.13286893
+ 2400 1.79223 -1.7128682 0 0.061439536 0.30570635
+ 2500 1.7208941 -1.6955053 0 0.0081798834 0.24562038
+ 2600 1.7755824 -1.7744614 0 -0.016634836 0.11148721
+ 2700 1.7308273 -1.744062 0 -0.030542972 0.17938105
+ 2800 1.7059134 -1.6131603 0 0.075694024 0.06746694
+ 2900 1.7152544 -1.665102 0 0.032999854 0.14918116
+ 3000 1.7917767 -1.6654545 0 0.10840436 0.22990289
+ 3100 1.7153899 -1.8140872 0 -0.11585128 0.1070804
+ 3200 1.5704305 -1.5645642 0 -0.0098380461 0.30331339
+ 3300 1.6707504 -1.6224865 0 0.03155641 0.21402203
+ 3400 1.7390711 -1.6969145 0 0.024765924 0.25633302
+ 3500 1.7601895 -1.7159833 0 0.026604288 0.10350991
+ 3600 1.7796243 -1.6848496 0 0.076978483 0.24287746
+ 3700 1.8883198 -1.7216992 0 0.14773748 0.071179538
+ 3800 1.5757461 -1.6445584 0 -0.084569808 0.23580968
+ 3900 1.5509957 -1.6221122 0 -0.086626425 0.2208604
+ 4000 1.7403415 -1.6515882 0 0.071349901 0.171317
+ 4100 1.6394046 -1.69549 0 -0.072479406 0.18077211
+ 4200 1.788413 -1.6410039 0 0.12952501 0.41737981
+ 4300 1.7211754 -1.6535323 0 0.050431306 0.1688929
+ 4400 1.6034779 -1.7771275 0 -0.18968442 0.091947982
+ 4500 1.5692666 -1.6176359 0 -0.064061965 0.31716418
+ 4600 1.6454802 -1.5764942 0 0.052531194 0.021026463
+ 4700 1.4715049 -1.582096 0 -0.12530612 0.17687943
+ 4800 1.5615071 -1.6276031 0 -0.081711137 0.077798682
+ 4900 1.6407636 -1.622773 0 0.0015829265 0.28751203
+ 5000 1.6390013 -1.7257036 0 -0.10309236 0.35133795
+ 5100 1.6540912 -1.7056399 0 -0.068089648 0.52254354
+ 5200 1.6438013 -1.7568895 0 -0.12952624 0.16423828
+ 5300 1.6791806 -1.756297 0 -0.093908192 0.3151943
+ 5400 1.7527095 -1.729977 0 0.0052053655 0.29874227
+ 5500 1.7604924 -1.6920395 0 0.050847912 0.2062502
+ 5600 1.8225025 -1.6746221 0 0.12965535 0.29423091
+ 5700 1.6896356 -1.6591445 0 0.013594822 0.41582329
+ 5800 1.575776 -1.6605307 0 -0.10051246 0.17434812
+ 5900 1.6893771 -1.6046258 0 0.067857462 0.188486
+ 6000 1.6506959 -1.6295482 0 0.0046407782 0.18737656
+ 6100 1.8137143 -1.6634096 0 0.13216758 0.22425414
+ 6200 1.6337368 -1.6016206 0 0.015778794 0.17026591
+ 6300 1.6232904 -1.7102709 0 -0.10321339 0.22621086
+ 6400 1.8146767 -1.7354533 0 0.061076657 0.25907309
+ 6500 1.5565608 -1.8652953 0 -0.32430015 0.096916202
+ 6600 1.6366532 -1.65732 0 -0.037033272 0.30276466
+ 6700 1.6612051 -1.6621545 0 -0.017561423 0.16685109
+ 6800 1.5574268 -1.6082827 0 -0.066430166 0.37630931
+ 6900 1.6556225 -1.6744213 0 -0.035355078 0.11599545
+ 7000 1.5078585 -1.6049482 0 -0.11216833 0.37716682
+ 7100 1.6147622 -1.7044793 0 -0.10586467 0.48915924
+ 7200 1.8022216 -1.7117836 0 0.072415791 0.24007939
+ 7300 1.6302834 -1.8522784 0 -0.23829784 0.19326557
+ 7400 1.7108472 -1.8993043 0 -0.20556558 0.34554364
+ 7500 1.8570536 -1.7135598 0 0.12492326 0.53728185
+ 7600 1.7812105 -1.7239897 0 0.039408716 0.44348124
+ 7700 1.8724942 -1.7871204 0 0.066648837 0.2529344
+ 7800 1.8237412 -1.6467621 0 0.15874169 0.2354529
+ 7900 1.7222899 -1.7254585 0 -0.02039155 0.13271481
+ 8000 1.6839 -1.5913695 0 0.075691547 0.011932379
+ 8100 1.599835 -1.672507 0 -0.088670351 0.11203274
+ 8200 1.8369376 -1.7464532 0 0.072115105 0.21380276
+ 8300 1.9603301 -1.9121791 0 0.02854768 0.18178367
+ 8400 1.7903688 -1.8798475 0 -0.10738231 0.37173469
+ 8500 1.687183 -1.760587 0 -0.090275846 0.23751647
+ 8600 1.6515772 -1.7918091 0 -0.15674775 0.099895142
+ 8700 1.7083909 -1.7297068 0 -0.038399775 0.57093506
+ 8800 1.6150569 -1.6976608 0 -0.098754502 0.15348519
+ 8900 1.5452011 -1.7517421 0 -0.22199306 0.22143091
+ 9000 1.7498686 -1.8569695 0 -0.12459962 0.1989093
+ 9100 1.6287336 -1.7505293 0 -0.13808305 0.23881397
+ 9200 1.5431194 -1.6845999 0 -0.15691169 0.10646288
+ 9300 1.4900229 -1.5671955 0 -0.092072887 0.31588548
+ 9400 1.523362 -1.5531592 0 -0.045030785 0.21546483
+ 9500 1.5783775 -1.65292 0 -0.090326215 0.25980559
+ 9600 1.9192786 -1.9303222 0 -0.030236392 -0.0046632743
+ 9700 1.747544 -1.7886479 0 -0.058579385 0.38543046
+ 9800 1.6713187 -1.6842507 0 -0.029645137 0.17982115
+ 9900 1.7707351 -1.6638268 0 0.089200949 0.2983883
+ 10000 1.6466807 -1.592436 0 0.037777866 0.12761693
+Loop time of 2.33651 on 1 procs for 10000 steps with 100 atoms
+
+Performance: 1848909.758 tau/day, 4279.884 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 2.1308 | 2.1308 | 2.1308 | 0.0 | 91.20
+Neigh | 0.011168 | 0.011168 | 0.011168 | 0.0 | 0.48
+Comm | 0.02469 | 0.02469 | 0.02469 | 0.0 | 1.06
+Output | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.03
+Modify | 0.15896 | 0.15896 | 0.15896 | 0.0 | 6.80
+Other | | 0.01025 | | | 0.44
+
+Nlocal: 100 ave 100 max 100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 82 ave 82 max 82 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 467 ave 467 max 467 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 467
+Ave neighs/atom = 4.67
+Neighbor list builds = 468
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/body/log.5Oct16.body.g++.4 b/examples/body/log.5Oct16.body.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..2a2e17ccba582f4bf78eac8126b333539caed107
--- /dev/null
+++ b/examples/body/log.5Oct16.body.g++.4
@@ -0,0 +1,171 @@
+LAMMPS (5 Oct 2016)
+# 2d polygon nparticle bodies
+
+units lj
+dimension 2
+atom_style body nparticle 2 6
+
+read_data data.body
+ orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 100 atoms
+ 100 bodies
+
+velocity all create 1.44 87287 loop geom
+
+pair_style body 5.0
+pair_coeff * * 1.0 1.0
+
+neighbor 0.5 bin
+neigh_modify every 1 delay 0 check yes
+
+fix 1 all nve/body
+#fix 1 all nvt/body temp 1.44 1.44 1.0
+fix 2 all enforce2d
+
+#compute 1 all body/local type 1 2 3
+#dump 1 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
+
+#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5 body type 1.0 0
+#dump_modify 2 pad 5
+
+thermo 100
+run 10000
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 5.5
+ ghost atom cutoff = 5.5
+ binsize = 2.75 -> bins = 12 12 1
+Memory usage per processor = 4.43864 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 1.44 -0.63799525 0 0.78760475 -0.15028724
+ 100 1.642337 -1.0003869 0 0.62552682 0.16140818
+ 200 1.470473 -1.2465469 0 0.20922135 0.35146925
+ 300 1.4834687 -1.3464946 0 0.12213946 0.40783535
+ 400 1.5075814 -1.6170041 0 -0.12449852 0.11302717
+ 500 1.5681124 -1.6060641 0 -0.053632801 0.23819933
+ 600 1.7129405 -1.6939468 0 0.0018642497 0.46490776
+ 700 1.5803869 -1.6182998 0 -0.053716823 0.36807869
+ 800 1.6454324 -1.6537709 0 -0.024792836 0.21305673
+ 900 1.5454528 -1.6310447 0 -0.10104644 0.22323772
+ 1000 1.7596217 -1.7290976 0 0.012927885 0.12600944
+ 1100 1.3845533 -1.635035 0 -0.26432721 0.31778997
+ 1200 1.6448321 -1.6985254 0 -0.070141617 0.14347958
+ 1300 1.6158541 -1.581817 0 0.017878542 0.16186588
+ 1400 1.4702758 -1.5210898 0 -0.065516796 0.35241206
+ 1500 1.5746718 -1.5427933 0 0.016131765 0.21832856
+ 1600 1.5276572 -1.6755951 0 -0.16321446 -0.046196204
+ 1700 1.8182153 -1.7471336 0 0.052899516 0.14576285
+ 1800 1.8054446 -1.8814074 0 -0.094017286 0.11678173
+ 1900 1.6318146 -1.636557 0 -0.021060549 0.2930043
+ 2000 1.6187614 -1.5563095 0 0.046264283 0.3591072
+ 2100 1.8270046 -1.9189568 0 -0.11022215 -0.031366859
+ 2200 1.8203171 -1.8672823 0 -0.065168391 0.38665482
+ 2300 2.1336582 -1.8962717 0 0.21604988 0.13283887
+ 2400 1.7923604 -1.7129915 0 0.061445317 0.30554793
+ 2500 1.7207328 -1.694912 0 0.008613452 0.24608272
+ 2600 1.7761079 -1.7743463 0 -0.015999568 0.11128836
+ 2700 1.7327782 -1.7433093 0 -0.027858862 0.17923355
+ 2800 1.6869096 -1.6050313 0 0.065009255 0.082020625
+ 2900 1.723365 -1.6453122 0 0.06081914 0.11381101
+ 3000 1.759037 -1.7499957 0 -0.008549105 0.12711249
+ 3100 1.7608876 -1.8502753 0 -0.10699653 0.10597269
+ 3200 1.6030658 -1.6772861 0 -0.090250949 0.16058698
+ 3300 1.6136204 -1.6247049 0 -0.027220627 0.27194341
+ 3400 1.7126562 -1.6002267 0 0.095302885 0.034174254
+ 3500 1.5286242 -1.5693205 0 -0.055982557 -0.028526272
+ 3600 1.5529814 -1.6309948 0 -0.093543248 0.25627254
+ 3700 1.4066962 -1.4583439 0 -0.06571463 0.36890582
+ 3800 1.5736098 -1.5849626 0 -0.027088852 0.19376983
+ 3900 1.5819362 -1.6452885 0 -0.07917158 0.17494451
+ 4000 1.806905 -1.7114262 0 0.077409698 0.059568431
+ 4100 1.7116803 -1.7160461 0 -0.02148265 0.12178783
+ 4200 1.8262315 -1.6682893 0 0.13967987 0.25082769
+ 4300 1.7548351 -1.6835554 0 0.053731392 0.39252317
+ 4400 1.7564816 -1.8020325 0 -0.063115749 0.18973764
+ 4500 1.727529 -1.771176 0 -0.06092227 0.51752631
+ 4600 1.633861 -1.7554104 0 -0.13788808 0.43310585
+ 4700 1.6678523 -1.8066719 0 -0.15549814 -0.086702533
+ 4800 1.5903598 -1.7410621 0 -0.1666059 0.064914366
+ 4900 1.4894085 -1.5982645 0 -0.12375007 0.23124626
+ 5000 1.5422574 -1.6830449 0 -0.15621011 0.12943511
+ 5100 1.6123243 -1.6577202 0 -0.061519159 0.26031057
+ 5200 1.6815554 -1.6889534 0 -0.024213484 0.1747903
+ 5300 1.6502994 -1.5929462 0 0.040850243 0.25623758
+ 5400 1.5900521 -1.8240806 0 -0.24992903 0.17822148
+ 5500 1.6976803 -1.8370034 0 -0.15629992 0.30793026
+ 5600 1.737085 -1.6873775 0 0.032336607 0.32235718
+ 5700 1.6995769 -1.6328398 0 0.04974131 0.22932613
+ 5800 1.6299367 -1.6582188 0 -0.044581533 0.33036589
+ 5900 1.6232041 -1.6456588 0 -0.038686805 0.20701623
+ 6000 1.6912228 -1.6401907 0 0.034119867 0.091519693
+ 6100 1.6314651 -1.6045998 0 0.010550658 0.32331621
+ 6200 1.7575091 -1.7271281 0 0.012805903 0.14214943
+ 6300 1.6830653 -1.7955472 0 -0.12931258 0.38730996
+ 6400 1.6323392 -1.7470603 0 -0.13104448 0.16724215
+ 6500 1.537874 -1.7277794 0 -0.20528423 0.28976791
+ 6600 1.8375539 -1.8388229 0 -0.019644528 0.31704541
+ 6700 1.7519102 -1.7739002 0 -0.039509043 0.19065098
+ 6800 1.4602447 -1.6902787 0 -0.24463645 0.20244553
+ 6900 1.6734836 -1.72224 0 -0.065491224 0.27092829
+ 7000 1.8166001 -1.7288037 0 0.069630392 0.43514063
+ 7100 1.9080746 -1.7849767 0 0.10401717 0.086258744
+ 7200 1.6346559 -1.602179 0 0.016130393 0.37208486
+ 7300 1.669382 -1.594527 0 0.058161153 0.12543161
+ 7400 1.5858819 -1.447937 0 0.12208615 0.42666321
+ 7500 1.6947983 -1.637715 0 0.040135322 -0.020875259
+ 7600 1.7085903 -1.6810854 0 0.010419044 0.1341074
+ 7700 1.5780919 -1.6213683 0 -0.059057356 0.3826822
+ 7800 1.8079476 -1.761193 0 0.028675183 0.034143718
+ 7900 1.836977 -1.8401332 0 -0.021525986 0.21458105
+ 8000 1.9135057 -1.8302694 0 0.064101272 0.23217665
+ 8100 1.8606829 -1.6984146 0 0.14366143 0.18168582
+ 8200 1.7474236 -1.7574166 0 -0.027467252 0.26529178
+ 8300 1.7637155 -1.7861969 0 -0.040118627 0.12298468
+ 8400 1.6564242 -1.477104 0 0.16275596 0.14143164
+ 8500 1.5868929 -1.6520125 0 -0.080988476 0.22461508
+ 8600 1.7556628 -1.7647169 0 -0.026610688 0.19913257
+ 8700 1.804704 -1.7892113 0 -0.0025543811 0.2825016
+ 8800 1.6511248 -1.8632147 0 -0.22860119 0.041019097
+ 8900 1.8323591 -1.7923506 0 0.021684941 0.21335945
+ 9000 1.9100569 -1.955559 0 -0.064602644 0.158775
+ 9100 1.7562572 -1.8720716 0 -0.13337695 0.19662119
+ 9200 1.6566561 -1.9406507 0 -0.30056122 0.12296597
+ 9300 1.8367792 -1.9060138 0 -0.087602325 0.19447518
+ 9400 1.8420592 -1.6318148 0 0.19182383 0.50726082
+ 9500 1.7773475 -1.6973532 0 0.062220818 0.2487172
+ 9600 1.6545313 -1.701977 0 -0.063991036 0.20549434
+ 9700 1.7463358 -1.8329845 0 -0.10411212 0.15498427
+ 9800 1.7799071 -1.7889616 0 -0.026853542 0.3169291
+ 9900 1.5838158 -1.718909 0 -0.15093133 0.46050618
+ 10000 1.6100625 -1.7018091 0 -0.10784725 0.10312591
+Loop time of 0.849795 on 4 procs for 10000 steps with 100 atoms
+
+Performance: 5083579.790 tau/day, 11767.546 timesteps/s
+99.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.47067 | 0.53757 | 0.61119 | 7.9 | 63.26
+Neigh | 0.0030298 | 0.0032511 | 0.0035295 | 0.3 | 0.38
+Comm | 0.1592 | 0.23416 | 0.30247 | 12.4 | 27.56
+Output | 0.0015244 | 0.0016521 | 0.0018895 | 0.4 | 0.19
+Modify | 0.039954 | 0.0415 | 0.044199 | 0.8 | 4.88
+Other | | 0.03166 | | | 3.73
+
+Nlocal: 25 ave 28 max 23 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Nghost: 47.25 ave 49 max 42 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 113.25 ave 132 max 104 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 453
+Ave neighs/atom = 4.53
+Neighbor list builds = 483
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/cmap/log.23Sep16.cmap.g++.1 b/examples/cmap/log.5Oct16.cmap.g++.1
similarity index 94%
rename from examples/cmap/log.23Sep16.cmap.g++.1
rename to examples/cmap/log.5Oct16.cmap.g++.1
index fe6caed913654df89fda147406a032e217fab0b1..fbfc2b8baff4262d4e71a83ea7fb56b202effd6e 100644
--- a/examples/cmap/log.23Sep16.cmap.g++.1
+++ b/examples/cmap/log.5Oct16.cmap.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (21 Sep 2016)
+LAMMPS (5 Oct 2016)
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
units real
@@ -18,6 +18,7 @@ pair_style lj/charmm/coul/charmm 8 12
pair_modify mix arithmetic
fix cmap all cmap charmm22.cmap
+Reading potential file charmm22.cmap with DATE: 2016-09-26
fix_modify cmap energy yes
read_data gagg.data fix cmap crossterm CMAP
@@ -169,21 +170,21 @@ Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
98000 27.895969 -0.7496449 1.3072185 4.2611888 4.3726077 -2.1320701 0.15376665
99000 28.517889 -1.2183957 1.279778 3.957647 4.2638434 -2.2888407 0.042705003
100000 28.109211 -1.2538948 0.83671785 4.3734766 4.544545 -2.3076497 0.042189096
-Loop time of 2.96683 on 1 procs for 100000 steps with 34 atoms
+Loop time of 2.84552 on 1 procs for 100000 steps with 34 atoms
-Performance: 5824.390 ns/day, 0.004 hours/ns, 33705.963 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 6072.706 ns/day, 0.004 hours/ns, 35142.973 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.98759 | 0.98759 | 0.98759 | 0.0 | 33.29
-Bond | 1.6463 | 1.6463 | 1.6463 | 0.0 | 55.49
-Neigh | 0.007688 | 0.007688 | 0.007688 | 0.0 | 0.26
-Comm | 0.012214 | 0.012214 | 0.012214 | 0.0 | 0.41
-Output | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.03
-Modify | 0.25684 | 0.25684 | 0.25684 | 0.0 | 8.66
-Other | | 0.05519 | | | 1.86
+Pair | 0.94207 | 0.94207 | 0.94207 | 0.0 | 33.11
+Bond | 1.6125 | 1.6125 | 1.6125 | 0.0 | 56.67
+Neigh | 0.0073986 | 0.0073986 | 0.0073986 | 0.0 | 0.26
+Comm | 0.012739 | 0.012739 | 0.012739 | 0.0 | 0.45
+Output | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.03
+Modify | 0.21483 | 0.21483 | 0.21483 | 0.0 | 7.55
+Other | | 0.05524 | | | 1.94
Nlocal: 34 ave 34 max 34 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/cmap/log.23Sep16.cmap.g++.4 b/examples/cmap/log.5Oct16.cmap.g++.4
similarity index 94%
rename from examples/cmap/log.23Sep16.cmap.g++.4
rename to examples/cmap/log.5Oct16.cmap.g++.4
index 2d3efa66c6b156ada65d04c675a8ab80c2658066..de5d670073dd10a47f59634bf80160e5f4162a71 100644
--- a/examples/cmap/log.23Sep16.cmap.g++.4
+++ b/examples/cmap/log.5Oct16.cmap.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (21 Sep 2016)
+LAMMPS (5 Oct 2016)
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
units real
@@ -18,6 +18,7 @@ pair_style lj/charmm/coul/charmm 8 12
pair_modify mix arithmetic
fix cmap all cmap charmm22.cmap
+Reading potential file charmm22.cmap with DATE: 2016-09-26
fix_modify cmap energy yes
read_data gagg.data fix cmap crossterm CMAP
@@ -169,21 +170,21 @@ Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro
98000 27.981746 -1.2380545 0.84847869 4.311441 4.7340377 -2.4270441 0.023565612
99000 27.476625 -0.8569146 0.82550381 4.1656963 4.4064921 -2.4169708 0.160814
100000 26.121325 -0.63610855 1.0803389 4.9257118 4.7073263 -2.4010334 0.066303044
-Loop time of 2.60487 on 4 procs for 100000 steps with 34 atoms
+Loop time of 2.693 on 4 procs for 100000 steps with 34 atoms
-Performance: 6633.735 ns/day, 0.004 hours/ns, 38389.667 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 6416.646 ns/day, 0.004 hours/ns, 37133.367 timesteps/s
+98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.066848 | 0.26055 | 0.6843 | 48.6 | 10.00
-Bond | 0.067332 | 0.45486 | 0.93545 | 55.1 | 17.46
-Neigh | 0.0078266 | 0.007863 | 0.0078835 | 0.0 | 0.30
-Comm | 0.41829 | 1.3207 | 1.8951 | 50.8 | 50.70
-Output | 0.0033038 | 0.0036355 | 0.0040481 | 0.4 | 0.14
-Modify | 0.040861 | 0.15162 | 0.27091 | 27.3 | 5.82
-Other | | 0.4057 | | | 15.57
+Pair | 0.065478 | 0.2501 | 0.63682 | 45.6 | 9.29
+Bond | 0.066944 | 0.44772 | 0.88814 | 53.7 | 16.63
+Neigh | 0.0076509 | 0.0077319 | 0.0078275 | 0.1 | 0.29
+Comm | 0.57917 | 1.4166 | 1.9823 | 46.9 | 52.60
+Output | 0.0033755 | 0.0035856 | 0.0037644 | 0.2 | 0.13
+Modify | 0.03866 | 0.1366 | 0.23978 | 24.6 | 5.07
+Other | | 0.4306 | | | 15.99
Nlocal: 8.5 ave 15 max 2 min
Histogram: 1 1 0 0 0 0 0 0 1 1
diff --git a/examples/colloid/log.15Feb16.colloid.g++.1 b/examples/colloid/log.5Oct16.colloid.g++.1
similarity index 92%
rename from examples/colloid/log.15Feb16.colloid.g++.1
rename to examples/colloid/log.5Oct16.colloid.g++.1
index 25075b2baffd312e02727fa8421af4c5d3a8aa67..e4c31be12485a6d32d52f491aa18e9d78b492af8 100644
--- a/examples/colloid/log.15Feb16.colloid.g++.1
+++ b/examples/colloid/log.5Oct16.colloid.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Big colloid particles and small LJ particles
units lj
@@ -114,20 +114,20 @@ Step Temp E_pair TotEng Press Volume
48000 2.0056151 0.087885527 2.0912722 0.94935203 3824.2309
49000 2.0079615 0.089440768 2.0951712 0.97596247 3781.8079
50000 1.9875181 0.10628651 2.0915963 1.1315334 3749.1501
-Loop time of 8.47628 on 1 procs for 50000 steps with 900 atoms
+Loop time of 8.34943 on 1 procs for 50000 steps with 900 atoms
-Performance: 2548287.987 tau/day, 5898.815 timesteps/s
+Performance: 2587004.175 tau/day, 5988.436 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 4.0947 | 4.0947 | 4.0947 | 0.0 | 48.31
-Neigh | 1.3526 | 1.3526 | 1.3526 | 0.0 | 15.96
-Comm | 0.31602 | 0.31602 | 0.31602 | 0.0 | 3.73
-Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.01
-Modify | 2.4242 | 2.4242 | 2.4242 | 0.0 | 28.60
-Other | | 0.2882 | | | 3.40
+Pair | 3.9819 | 3.9819 | 3.9819 | 0.0 | 47.69
+Neigh | 1.3743 | 1.3743 | 1.3743 | 0.0 | 16.46
+Comm | 0.31324 | 0.31324 | 0.31324 | 0.0 | 3.75
+Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01
+Modify | 2.3748 | 2.3748 | 2.3748 | 0.0 | 28.44
+Other | | 0.3047 | | | 3.65
Nlocal: 900 ave 900 max 900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/colloid/log.15Feb16.colloid.g++.4 b/examples/colloid/log.5Oct16.colloid.g++.4
similarity index 91%
rename from examples/colloid/log.15Feb16.colloid.g++.4
rename to examples/colloid/log.5Oct16.colloid.g++.4
index 2e5716b2bddd22ba5668e92ee08cfa9eab78bb85..d3ce81928621ce29ed677b4be0605a18c7db3e99 100644
--- a/examples/colloid/log.15Feb16.colloid.g++.4
+++ b/examples/colloid/log.5Oct16.colloid.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Big colloid particles and small LJ particles
units lj
@@ -114,20 +114,20 @@ Step Temp E_pair TotEng Press Volume
48000 2.0168306 0.082111421 2.0967011 0.9214563 3829.1155
49000 2.0007804 0.098241181 2.0967985 0.93140657 3755.3901
50000 2.0213773 0.071280328 2.0904116 0.9408025 3734.5105
-Loop time of 3.62754 on 4 procs for 50000 steps with 900 atoms
+Loop time of 3.66837 on 4 procs for 50000 steps with 900 atoms
-Performance: 5954453.961 tau/day, 13783.458 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 5888181.024 tau/day, 13630.049 timesteps/s
+98.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.0162 | 1.0554 | 1.0927 | 2.9 | 29.09
-Neigh | 0.33396 | 0.34264 | 0.35093 | 1.0 | 9.45
-Comm | 0.73343 | 0.79932 | 0.87689 | 5.7 | 22.03
-Output | 0.00097108 | 0.0010269 | 0.0011532 | 0.2 | 0.03
-Modify | 1.1624 | 1.1976 | 1.2436 | 3.2 | 33.01
-Other | | 0.2316 | | | 6.38
+Pair | 1.0038 | 1.0256 | 1.0441 | 1.4 | 27.96
+Neigh | 0.33784 | 0.35406 | 0.36994 | 2.1 | 9.65
+Comm | 0.82073 | 0.85742 | 0.88285 | 2.5 | 23.37
+Output | 0.00096369 | 0.0010209 | 0.0011663 | 0.3 | 0.03
+Modify | 1.178 | 1.1807 | 1.1825 | 0.1 | 32.19
+Other | | 0.2496 | | | 6.80
Nlocal: 225 ave 234 max 208 min
Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/comb/log.15Feb16.comb.Cu.g++.1 b/examples/comb/log.5Oct16.comb.Cu.g++.1
similarity index 87%
rename from examples/comb/log.15Feb16.comb.Cu.g++.1
rename to examples/comb/log.5Oct16.comb.Cu.g++.1
index 8c9b051ed118454dd953f608a57c44055c8f5081..0c419fa14210087c2bc4c53e1b366dc86b5095b7 100644
--- a/examples/comb/log.15Feb16.comb.Cu.g++.1
+++ b/examples/comb/log.5Oct16.comb.Cu.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pure Cu crystal, structure created by LAMMPS, qeq off
units metal
@@ -61,20 +61,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0
9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0
10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0
-Loop time of 0.244377 on 1 procs for 10 steps with 256 atoms
+Loop time of 0.244011 on 1 procs for 10 steps with 256 atoms
-Performance: 0.707 ns/day, 33.941 hours/ns, 40.920 timesteps/s
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.708 ns/day, 33.890 hours/ns, 40.982 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.24393 | 0.24393 | 0.24393 | 0.0 | 99.82
+Pair | 0.24357 | 0.24357 | 0.24357 | 0.0 | 99.82
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.09
-Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.05
-Modify | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02
-Other | | 5.984e-05 | | | 0.02
+Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.09
+Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.05
+Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.02
+Other | | 5.651e-05 | | | 0.02
Nlocal: 256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/comb/log.15Feb16.comb.Cu.g++.4 b/examples/comb/log.5Oct16.comb.Cu.g++.4
similarity index 87%
rename from examples/comb/log.15Feb16.comb.Cu.g++.4
rename to examples/comb/log.5Oct16.comb.Cu.g++.4
index c3847f85cf8667d70d764f92a64dc00284946b74..d9b3aed9b0fab9c842e63143fdc0edbfd8b9a7ef 100644
--- a/examples/comb/log.15Feb16.comb.Cu.g++.4
+++ b/examples/comb/log.5Oct16.comb.Cu.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pure Cu crystal, structure created by LAMMPS, qeq off
units metal
@@ -61,20 +61,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0
9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0
10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0
-Loop time of 0.0647703 on 4 procs for 10 steps with 256 atoms
+Loop time of 0.0643001 on 4 procs for 10 steps with 256 atoms
-Performance: 2.668 ns/day, 8.996 hours/ns, 154.392 timesteps/s
-100.3% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2.687 ns/day, 8.931 hours/ns, 155.521 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.063009 | 0.063389 | 0.06358 | 0.1 | 97.87
+Pair | 0.062855 | 0.063074 | 0.063304 | 0.1 | 98.09
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00075269 | 0.00095391 | 0.001322 | 0.7 | 1.47
-Output | 0.00029755 | 0.00031668 | 0.00032735 | 0.1 | 0.49
-Modify | 1.5736e-05 | 1.7047e-05 | 1.8835e-05 | 0.0 | 0.03
-Other | | 9.34e-05 | | | 0.14
+Comm | 0.00061822 | 0.00085837 | 0.0010862 | 0.6 | 1.33
+Output | 0.00021434 | 0.00023013 | 0.00025868 | 0.1 | 0.36
+Modify | 1.4782e-05 | 1.6153e-05 | 1.7405e-05 | 0.0 | 0.03
+Other | | 0.0001218 | | | 0.19
Nlocal: 64 ave 64 max 64 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/comb/log.15Feb16.comb.Cu2O.elastic.g++.1 b/examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.1
similarity index 84%
rename from examples/comb/log.15Feb16.comb.Cu2O.elastic.g++.1
rename to examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.1
index cd24d699cb15442a51d0ef65e8ff5a08e32de16e..0a1d16e25f20a28a01c7ce4479f31eafbc7a54b9 100644
--- a/examples/comb/log.15Feb16.comb.Cu2O.elastic.g++.1
+++ b/examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
units metal
@@ -51,24 +51,24 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.39852 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
+Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
0 1 -2.9288959 -2.9290251 -0.23839068 -2.6906344 0.79666672 -1.5933334 25.62 25.62 25.62 16816.568
1 1.0007128 -3.0464056 -3.0465348 0.40404394 -3.4505788 0.79666635 -1.5933327 25.62 25.62 25.62 16816.568
2 1.0028587 -3.0464056 -3.0465351 0.40404056 -3.4505757 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
-Loop time of 0.690546 on 1 procs for 2 steps with 1296 atoms
+Loop time of 0.661607 on 1 procs for 2 steps with 1296 atoms
-Performance: 0.050 ns/day, 479.546 hours/ns, 2.896 timesteps/s
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.052 ns/day, 459.449 hours/ns, 3.023 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.27005 | 0.27005 | 0.27005 | 0.0 | 39.11
+Pair | 0.26068 | 0.26068 | 0.26068 | 0.0 | 39.40
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01
-Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01
-Modify | 0.4203 | 0.4203 | 0.4203 | 0.0 | 60.86
-Other | | 4.387e-05 | | | 0.01
+Comm | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02
+Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01
+Modify | 0.40072 | 0.40072 | 0.40072 | 0.0 | 60.57
+Other | | 4.601e-05 | | | 0.01
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -96,7 +96,7 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 8.27781 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
+Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
2 1.0028587 -3.0464056 -3.0465351 0.40403069 -3.4505658 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
3 1.0028587 -3.0917245 -3.091854 0.36260063 -3.4544547 0.79642968 -1.5928594 25.59438 25.59438 25.59438 16766.169
4 1.0028587 -3.1396788 -3.1398083 0.3165719 -3.4563802 0.7961845 -1.592369 25.56876 25.56876 25.56876 16715.871
@@ -122,7 +122,7 @@ Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
24 1.0028587 -3.966498 -3.9666275 -0.4616679 -3.5049596 0.79285787 -1.5857157 25.05636 25.05636 25.05636 15730.913
25 1.0028587 -3.9686392 -3.9687687 -0.46014255 -3.5086261 0.79286937 -1.5857387 25.034573 25.034573 25.034573 15689.914
26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
-Loop time of 29.9485 on 1 procs for 24 steps with 1296 atoms
+Loop time of 29.3376 on 1 procs for 24 steps with 1296 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
@@ -138,12 +138,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 7.6428 | 7.6428 | 7.6428 | 0.0 | 25.52
-Neigh | 0.072307 | 0.072307 | 0.072307 | 0.0 | 0.24
-Comm | 0.0033123 | 0.0033123 | 0.0033123 | 0.0 | 0.01
-Output | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.00
-Modify | 22.217 | 22.217 | 22.217 | 0.0 | 74.18
-Other | | 0.01276 | | | 0.04
+Pair | 7.5417 | 7.5417 | 7.5417 | 0.0 | 25.71
+Neigh | 0.071155 | 0.071155 | 0.071155 | 0.0 | 0.24
+Comm | 0.0031855 | 0.0031855 | 0.0031855 | 0.0 | 0.01
+Output | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.00
+Modify | 21.709 | 21.709 | 21.709 | 0.0 | 74.00
+Other | | 0.01167 | | | 0.04
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -171,23 +171,23 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.65281 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
+Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
27 0.98924824 -3.9686392 -3.9687669 -0.46018036 -3.5085866 0.79286575 -1.5857315 25.034573 25.034573 25.034573 15689.914
-Loop time of 0.283693 on 1 procs for 1 steps with 1296 atoms
+Loop time of 0.273439 on 1 procs for 1 steps with 1296 atoms
-Performance: 0.061 ns/day, 394.018 hours/ns, 3.525 timesteps/s
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.063 ns/day, 379.776 hours/ns, 3.657 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.14656 | 0.14656 | 0.14656 | 0.0 | 51.66
+Pair | 0.14151 | 0.14151 | 0.14151 | 0.0 | 51.75
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02
-Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01
-Modify | 0.13702 | 0.13702 | 0.13702 | 0.0 | 48.30
-Other | | 2.337e-05 | | | 0.01
+Comm | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02
+Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01
+Modify | 0.13185 | 0.13185 | 0.13185 | 0.0 | 48.22
+Other | | 1.192e-05 | | | 0.00
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -216,10 +216,10 @@ fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom NULL pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
-WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:680)
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
run 10
Memory usage per processor = 7.02781 Mbytes
-Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
+Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
27 25.034573 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
28 25.034823 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
29 25.035074 25.034573 25.034573 0 0 0 -87059995 -96445744 -96445673 -126501.16 -147663.09 -107878.31
@@ -231,20 +231,20 @@ Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
35 25.036576 25.034573 25.034573 0 0 0 26482035 -39227675 -39227600 -126479.96 -147632.87 -107857.27
36 25.036826 25.034573 25.034573 0 0 0 45406330 -29692031 -29691956 -126476.43 -147627.84 -107853.76
37 25.037076 25.034573 25.034573 0 0 0 64330788 -20156596 -20156520 -126472.9 -147622.8 -107850.25
-Loop time of 1.61281 on 1 procs for 10 steps with 1296 atoms
+Loop time of 1.55219 on 1 procs for 10 steps with 1296 atoms
-Performance: 0.107 ns/day, 224.001 hours/ns, 6.200 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.111 ns/day, 215.582 hours/ns, 6.443 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 99.80
+Pair | 1.5493 | 1.5493 | 1.5493 | 0.0 | 99.81
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.03
-Output | 0.0023828 | 0.0023828 | 0.0023828 | 0.0 | 0.15
-Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01
-Other | | 0.0001204 | | | 0.01
+Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.03
+Output | 0.0021405 | 0.0021405 | 0.0021405 | 0.0 | 0.14
+Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01
+Other | | 0.0001054 | | | 0.01
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -268,7 +268,7 @@ compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_p
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10
Memory usage per processor = 7.77781 Mbytes
-Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
+Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
37 25.037076 25.034573 25.034573 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
38 25.037076 25.034573 25.034823 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
39 25.037076 25.034573 25.035074 0 0 0 92791365 -1081679.6 8300643.1 -126464.81 -147612.37 -107844.24
@@ -280,20 +280,20 @@ Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
45 25.037076 25.034573 25.036576 0 0 0 1.5000248e+08 56152550 1.2183572e+08 -126437.47 -147579.98 -107829.23
46 25.037076 25.034573 25.036826 0 0 0 1.5953685e+08 65690906 1.4075876e+08 -126432.91 -147574.58 -107826.72
47 25.037076 25.034573 25.037076 0 0 0 1.69071e+08 75229058 1.5968192e+08 -126428.35 -147569.18 -107824.22
-Loop time of 1.56349 on 1 procs for 10 steps with 1296 atoms
+Loop time of 1.55291 on 1 procs for 10 steps with 1296 atoms
-Performance: 0.111 ns/day, 217.151 hours/ns, 6.396 timesteps/s
+Performance: 0.111 ns/day, 215.682 hours/ns, 6.440 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.5603 | 1.5603 | 1.5603 | 0.0 | 99.79
+Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 99.81
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.03
-Output | 0.0023627 | 0.0023627 | 0.0023627 | 0.0 | 0.15
-Modify | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01
-Other | | 0.0001137 | | | 0.01
+Comm | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.03
+Output | 0.0021739 | 0.0021739 | 0.0021739 | 0.0 | 0.14
+Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01
+Other | | 0.0001068 | | | 0.01
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -317,7 +317,7 @@ compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10
Memory usage per processor = 8.54308 Mbytes
-Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
+Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
47 25.037076 25.034573 25.037076 0 0 0 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
48 25.037076 25.034573 25.037076 0 0 5.0074153e-07 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
49 25.037076 25.034573 25.037076 0 0 1.0014831e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.78 -88830.837
@@ -329,20 +329,20 @@ Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
55 25.037076 25.034573 25.037076 0 0 4.0059322e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 25114.443
56 25.037076 25.034573 25.037076 0 0 4.5066738e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 44105.323
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 63096.203
-Loop time of 1.55801 on 1 procs for 10 steps with 1296 atoms
+Loop time of 1.55278 on 1 procs for 10 steps with 1296 atoms
-Performance: 0.111 ns/day, 216.390 hours/ns, 6.418 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.111 ns/day, 215.664 hours/ns, 6.440 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.555 | 1.555 | 1.555 | 0.0 | 99.80
+Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 99.81
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.03
-Output | 0.0022299 | 0.0022299 | 0.0022299 | 0.0 | 0.14
-Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01
-Other | | 0.0001023 | | | 0.01
+Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.03
+Output | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.14
+Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01
+Other | | 0.0001001 | | | 0.01
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -366,7 +366,7 @@ compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10
Memory usage per processor = 9.29308 Mbytes
-Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
+Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
58 25.037076 25.034573 25.037076 5.0069146e-07 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
59 25.037076 25.034573 25.037076 1.0013829e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -107434.78 -147563.72 82087.087
@@ -378,20 +378,20 @@ Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
65 25.037076 25.034573 25.037076 4.0055317e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 6499.2334 -147563.69 82087.109
66 25.037076 25.034573 25.037076 4.5062231e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 25488.236 -147563.69 82087.113
67 25.037076 25.034573 25.037076 5.0069146e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 44477.239 -147563.68 82087.116
-Loop time of 1.56044 on 1 procs for 10 steps with 1296 atoms
+Loop time of 1.55248 on 1 procs for 10 steps with 1296 atoms
-Performance: 0.111 ns/day, 216.728 hours/ns, 6.408 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.111 ns/day, 215.622 hours/ns, 6.441 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.5574 | 1.5574 | 1.5574 | 0.0 | 99.80
+Pair | 1.5495 | 1.5495 | 1.5495 | 0.0 | 99.81
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.03
-Output | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.14
-Modify | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01
-Other | | 0.0001116 | | | 0.01
+Comm | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.03
+Output | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.14
+Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01
+Other | | 0.0001054 | | | 0.01
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -406,4 +406,4 @@ Total # of neighbors = 862272
Ave neighs/atom = 665.333
Neighbor list builds = 0
Dangerous builds not checked
-Total wall time: 0:00:44
+Total wall time: 0:00:43
diff --git a/examples/comb/log.15Feb16.comb.Cu2O.elastic.g++.4 b/examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.4
similarity index 84%
rename from examples/comb/log.15Feb16.comb.Cu2O.elastic.g++.4
rename to examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.4
index 01abbb40d61432b7f4f369259c7751d1c19c0825..453a7e0e6cb7cf3cf58b2b27336421eb4cf31328 100644
--- a/examples/comb/log.15Feb16.comb.Cu2O.elastic.g++.4
+++ b/examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
units metal
@@ -51,24 +51,24 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.28094 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
+Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
0 1 -2.9288959 -2.9290251 -0.23839068 -2.6906344 0.79666672 -1.5933334 25.62 25.62 25.62 16816.568
1 1.0007128 -3.0464056 -3.0465348 0.40404394 -3.4505788 0.79666635 -1.5933327 25.62 25.62 25.62 16816.568
2 1.0028587 -3.0464056 -3.0465351 0.40404056 -3.4505757 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
-Loop time of 0.174112 on 4 procs for 2 steps with 1296 atoms
+Loop time of 0.168944 on 4 procs for 2 steps with 1296 atoms
-Performance: 0.198 ns/day, 120.911 hours/ns, 11.487 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.205 ns/day, 117.322 hours/ns, 11.838 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.067018 | 0.067376 | 0.067552 | 0.1 | 38.70
+Pair | 0.064867 | 0.065282 | 0.065606 | 0.1 | 38.64
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00030375 | 0.00049108 | 0.00085974 | 1.0 | 0.28
-Output | 7.8678e-05 | 8.1301e-05 | 8.7023e-05 | 0.0 | 0.05
-Modify | 0.10611 | 0.10612 | 0.10613 | 0.0 | 60.95
-Other | | 4.166e-05 | | | 0.02
+Comm | 0.00026083 | 0.00059474 | 0.001004 | 1.1 | 0.35
+Output | 7.1049e-05 | 7.3791e-05 | 8.1062e-05 | 0.0 | 0.04
+Modify | 0.10295 | 0.10296 | 0.10297 | 0.0 | 60.94
+Other | | 3.177e-05 | | | 0.02
Nlocal: 324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -96,7 +96,7 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 8.15594 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
+Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
2 1.0028587 -3.0464056 -3.0465351 0.40403069 -3.4505658 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
3 1.0028587 -3.0917245 -3.091854 0.36260063 -3.4544547 0.79642968 -1.5928594 25.59438 25.59438 25.59438 16766.169
4 1.0028587 -3.1396788 -3.1398083 0.3165719 -3.4563802 0.7961845 -1.592369 25.56876 25.56876 25.56876 16715.871
@@ -122,7 +122,7 @@ Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
24 1.0028587 -3.966498 -3.9666275 -0.4616679 -3.5049596 0.79285787 -1.5857157 25.05636 25.05636 25.05636 15730.913
25 1.0028587 -3.9686392 -3.9687687 -0.46014255 -3.5086261 0.79286937 -1.5857387 25.034573 25.034573 25.034573 15689.914
26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
-Loop time of 7.73864 on 4 procs for 24 steps with 1296 atoms
+Loop time of 7.60393 on 4 procs for 24 steps with 1296 atoms
99.9% CPU use with 4 MPI tasks x no OpenMP threads
@@ -138,12 +138,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.8982 | 1.9386 | 1.9643 | 1.8 | 25.05
-Neigh | 0.017612 | 0.017903 | 0.018068 | 0.1 | 0.23
-Comm | 0.011921 | 0.037696 | 0.078263 | 13.0 | 0.49
-Output | 0.00091124 | 0.00094914 | 0.0010424 | 0.2 | 0.01
-Modify | 5.736 | 5.7361 | 5.7362 | 0.0 | 74.12
-Other | | 0.007425 | | | 0.10
+Pair | 1.8378 | 1.8844 | 1.9098 | 2.1 | 24.78
+Neigh | 0.017217 | 0.01784 | 0.018236 | 0.3 | 0.23
+Comm | 0.011872 | 0.03777 | 0.08501 | 14.8 | 0.50
+Output | 0.00087929 | 0.00090992 | 0.00099182 | 0.2 | 0.01
+Modify | 5.6557 | 5.6558 | 5.6559 | 0.0 | 74.38
+Other | | 0.007261 | | | 0.10
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
@@ -171,23 +171,23 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
Memory usage per processor = 6.53094 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
+Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
27 0.98924824 -3.9686392 -3.9687669 -0.46018036 -3.5085866 0.79286575 -1.5857315 25.034573 25.034573 25.034573 15689.914
-Loop time of 0.0716895 on 4 procs for 1 steps with 1296 atoms
+Loop time of 0.0698364 on 4 procs for 1 steps with 1296 atoms
-Performance: 0.241 ns/day, 99.569 hours/ns, 13.949 timesteps/s
-100.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.247 ns/day, 96.995 hours/ns, 14.319 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.035934 | 0.036807 | 0.03732 | 0.3 | 51.34
+Pair | 0.034876 | 0.035652 | 0.036197 | 0.3 | 51.05
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00013494 | 0.00064868 | 0.0015209 | 2.1 | 0.90
-Output | 3.6955e-05 | 3.8445e-05 | 4.1962e-05 | 0.0 | 0.05
-Modify | 0.034179 | 0.034181 | 0.034182 | 0.0 | 47.68
-Other | | 1.472e-05 | | | 0.02
+Comm | 0.00012708 | 0.00067472 | 0.0014517 | 2.0 | 0.97
+Output | 3.5048e-05 | 3.6299e-05 | 3.9101e-05 | 0.0 | 0.05
+Modify | 0.033457 | 0.033461 | 0.033464 | 0.0 | 47.91
+Other | | 1.24e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
@@ -216,10 +216,10 @@ fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom NULL pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
-WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:680)
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
run 10
Memory usage per processor = 6.90594 Mbytes
-Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
+Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
27 25.034573 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
28 25.034823 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
29 25.035074 25.034573 25.034573 0 0 0 -87059995 -96445744 -96445673 -126501.16 -147663.09 -107878.31
@@ -231,20 +231,20 @@ Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
35 25.036576 25.034573 25.034573 0 0 0 26482035 -39227675 -39227600 -126479.96 -147632.87 -107857.27
36 25.036826 25.034573 25.034573 0 0 0 45406330 -29692031 -29691956 -126476.43 -147627.84 -107853.76
37 25.037076 25.034573 25.034573 0 0 0 64330788 -20156596 -20156520 -126472.9 -147622.8 -107850.25
-Loop time of 0.40881 on 4 procs for 10 steps with 1296 atoms
+Loop time of 0.395692 on 4 procs for 10 steps with 1296 atoms
-Performance: 0.423 ns/day, 56.779 hours/ns, 24.461 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.437 ns/day, 54.957 hours/ns, 25.272 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.38885 | 0.39776 | 0.40386 | 1.0 | 97.30
+Pair | 0.37577 | 0.38538 | 0.39123 | 1.0 | 97.39
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0020289 | 0.0081917 | 0.017143 | 7.1 | 2.00
-Output | 0.0026636 | 0.0027153 | 0.0027769 | 0.1 | 0.66
-Modify | 5.6982e-05 | 5.9664e-05 | 6.628e-05 | 0.0 | 0.01
-Other | | 8.208e-05 | | | 0.02
+Comm | 0.0016012 | 0.0074702 | 0.017095 | 7.0 | 1.89
+Output | 0.0026791 | 0.0027133 | 0.0027606 | 0.1 | 0.69
+Modify | 5.6028e-05 | 5.8174e-05 | 6.1035e-05 | 0.0 | 0.01
+Other | | 7.373e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
@@ -268,7 +268,7 @@ compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_p
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10
Memory usage per processor = 7.65594 Mbytes
-Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
+Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
37 25.037076 25.034573 25.034573 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
38 25.037076 25.034573 25.034823 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
39 25.037076 25.034573 25.035074 0 0 0 92791365 -1081679.6 8300643.1 -126464.81 -147612.37 -107844.24
@@ -280,20 +280,20 @@ Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
45 25.037076 25.034573 25.036576 0 0 0 1.5000248e+08 56152550 1.2183572e+08 -126437.47 -147579.98 -107829.23
46 25.037076 25.034573 25.036826 0 0 0 1.5953685e+08 65690906 1.4075876e+08 -126432.91 -147574.58 -107826.72
47 25.037076 25.034573 25.037076 0 0 0 1.69071e+08 75229058 1.5968192e+08 -126428.35 -147569.18 -107824.22
-Loop time of 0.407868 on 4 procs for 10 steps with 1296 atoms
+Loop time of 0.395265 on 4 procs for 10 steps with 1296 atoms
-Performance: 0.424 ns/day, 56.648 hours/ns, 24.518 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.437 ns/day, 54.898 hours/ns, 25.300 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.38874 | 0.39706 | 0.40377 | 0.9 | 97.35
+Pair | 0.37558 | 0.38392 | 0.39002 | 1.0 | 97.13
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.001327 | 0.0080245 | 0.016345 | 6.6 | 1.97
-Output | 0.0026383 | 0.0026469 | 0.0026655 | 0.0 | 0.65
-Modify | 5.2929e-05 | 5.6744e-05 | 5.9128e-05 | 0.0 | 0.01
-Other | | 7.844e-05 | | | 0.02
+Comm | 0.0023744 | 0.0084905 | 0.016869 | 6.7 | 2.15
+Output | 0.0026851 | 0.0027224 | 0.0027671 | 0.1 | 0.69
+Modify | 5.3167e-05 | 5.6148e-05 | 5.8651e-05 | 0.0 | 0.01
+Other | | 7.594e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
@@ -317,7 +317,7 @@ compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10
Memory usage per processor = 8.42123 Mbytes
-Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
+Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
47 25.037076 25.034573 25.037076 0 0 0 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
48 25.037076 25.034573 25.037076 0 0 5.0074153e-07 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
49 25.037076 25.034573 25.037076 0 0 1.0014831e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.78 -88830.837
@@ -329,20 +329,20 @@ Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
55 25.037076 25.034573 25.037076 0 0 4.0059322e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 25114.443
56 25.037076 25.034573 25.037076 0 0 4.5066738e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 44105.323
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 63096.203
-Loop time of 0.408682 on 4 procs for 10 steps with 1296 atoms
+Loop time of 0.395982 on 4 procs for 10 steps with 1296 atoms
-Performance: 0.423 ns/day, 56.761 hours/ns, 24.469 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.436 ns/day, 54.997 hours/ns, 25.254 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.38891 | 0.39738 | 0.40388 | 1.0 | 97.23
+Pair | 0.37606 | 0.38505 | 0.39068 | 1.0 | 97.24
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0019937 | 0.0084969 | 0.016969 | 6.6 | 2.08
-Output | 0.0026531 | 0.0026709 | 0.0026915 | 0.0 | 0.65
-Modify | 5.1975e-05 | 5.6446e-05 | 5.9366e-05 | 0.0 | 0.01
-Other | | 7.963e-05 | | | 0.02
+Comm | 0.0021853 | 0.0078424 | 0.016867 | 6.7 | 1.98
+Output | 0.0029173 | 0.0029593 | 0.0030072 | 0.1 | 0.75
+Modify | 5.3167e-05 | 5.4538e-05 | 5.722e-05 | 0.0 | 0.01
+Other | | 7.403e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
@@ -366,7 +366,7 @@ compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10
Memory usage per processor = 9.17123 Mbytes
-Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
+Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
58 25.037076 25.034573 25.037076 5.0069146e-07 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
59 25.037076 25.034573 25.037076 1.0013829e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -107434.78 -147563.72 82087.087
@@ -378,20 +378,20 @@ Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
65 25.037076 25.034573 25.037076 4.0055317e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 6499.2334 -147563.69 82087.109
66 25.037076 25.034573 25.037076 4.5062231e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 25488.236 -147563.69 82087.113
67 25.037076 25.034573 25.037076 5.0069146e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 44477.239 -147563.68 82087.116
-Loop time of 0.411159 on 4 procs for 10 steps with 1296 atoms
+Loop time of 0.393499 on 4 procs for 10 steps with 1296 atoms
-Performance: 0.420 ns/day, 57.105 hours/ns, 24.322 timesteps/s
-99.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.439 ns/day, 54.653 hours/ns, 25.413 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.3889 | 0.39826 | 0.40584 | 1.1 | 96.86
+Pair | 0.37563 | 0.38304 | 0.38942 | 1.0 | 97.34
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0024002 | 0.010008 | 0.019374 | 6.8 | 2.43
-Output | 0.0027368 | 0.0027526 | 0.0027771 | 0.0 | 0.67
-Modify | 5.6028e-05 | 5.8174e-05 | 6.0081e-05 | 0.0 | 0.01
-Other | | 8.059e-05 | | | 0.02
+Comm | 0.0013115 | 0.0077351 | 0.015176 | 6.8 | 1.97
+Output | 0.002558 | 0.0025953 | 0.0026426 | 0.1 | 0.66
+Modify | 5.1975e-05 | 5.4598e-05 | 5.8174e-05 | 0.0 | 0.01
+Other | | 7.737e-05 | | | 0.02
Nlocal: 324 ave 328 max 318 min
Histogram: 1 0 0 0 1 0 0 0 0 2
diff --git a/examples/comb/log.15Feb16.comb.HfO2.g++.1 b/examples/comb/log.5Oct16.comb.HfO2.g++.1
similarity index 80%
rename from examples/comb/log.15Feb16.comb.HfO2.g++.1
rename to examples/comb/log.5Oct16.comb.HfO2.g++.1
index af1b5ff3aa50cab4978a0768776206eb02b59aaf..2db94329dd5ebe58fe1cbef20f94c95b99cf5b9c 100644
--- a/examples/comb/log.15Feb16.comb.HfO2.g++.1
+++ b/examples/comb/log.5Oct16.comb.HfO2.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
units metal
atom_style charge
dimension 3
@@ -45,24 +45,24 @@ Neighbor list info ...
master list distance cutoff = 12.5
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
-Memory usage per processor = 6.13908 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
+Memory usage per processor = 6.5933 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
0 0 -9.3995049 -9.3995049 5.256221 -14.655726 60985.254 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
-Loop time of 0.169538 on 1 procs for 1 steps with 1500 atoms
+Loop time of 0.165626 on 1 procs for 1 steps with 1500 atoms
-Performance: 0.102 ns/day, 235.469 hours/ns, 5.898 timesteps/s
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.104 ns/day, 230.036 hours/ns, 6.038 timesteps/s
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.16939 | 0.16939 | 0.16939 | 0.0 | 99.91
+Pair | 0.16548 | 0.16548 | 0.16548 | 0.0 | 99.91
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.04
-Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.02
-Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02
-Other | | 1.717e-05 | | | 0.01
+Comm | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04
+Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02
+Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02
+Other | | 1.597e-05 | | | 0.01
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -79,28 +79,28 @@ Neighbor list builds = 0
Dangerous builds = 0
fix 2 all qeq/comb 1 0.003 file fq.out
run 5
-Memory usage per processor = 6.76408 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
+Memory usage per processor = 7.2183 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
2 0.13734003 -10.041396 -10.041413 2.7214902 -12.762903 -130794.11 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
3 0.2686308 -10.041388 -10.041423 2.7214912 -12.762914 -130800.39 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
4 0.44445358 -10.041379 -10.041436 2.7214924 -12.762929 -130808.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
5 0.66458606 -10.041367 -10.041453 2.7214941 -12.762947 -130818.84 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
-Loop time of 1.16742 on 1 procs for 5 steps with 1500 atoms
+Loop time of 1.12494 on 1 procs for 5 steps with 1500 atoms
-Performance: 0.074 ns/day, 324.284 hours/ns, 4.283 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.077 ns/day, 312.485 hours/ns, 4.445 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.85832 | 0.85832 | 0.85832 | 0.0 | 73.52
+Pair | 0.82774 | 0.82774 | 0.82774 | 0.0 | 73.58
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.03
-Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01
-Modify | 0.30852 | 0.30852 | 0.30852 | 0.0 | 26.43
-Other | | 9.751e-05 | | | 0.01
+Comm | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.03
+Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01
+Modify | 0.29665 | 0.29665 | 0.29665 | 0.0 | 26.37
+Other | | 8.941e-05 | | | 0.01
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -131,13 +131,13 @@ Neighbor list info ...
master list distance cutoff = 12.5
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
-Memory usage per processor = 7.88908 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
+Memory usage per processor = 8.3433 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
7 0.92875014 -10.041833 -10.041953 2.7196698 -12.761623 -130754.01 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
-Loop time of 0.64676 on 1 procs for 1 steps with 1500 atoms
+Loop time of 0.628066 on 1 procs for 1 steps with 1500 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -151,12 +151,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.34047 | 0.34047 | 0.34047 | 0.0 | 52.64
+Pair | 0.33072 | 0.33072 | 0.33072 | 0.0 | 52.66
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02
+Comm | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02
Output | 0 | 0 | 0 | 0.0 | 0.00
-Modify | 0.30579 | 0.30579 | 0.30579 | 0.0 | 47.28
-Other | | 0.0003626 | | | 0.06
+Modify | 0.29688 | 0.29688 | 0.29688 | 0.0 | 47.27
+Other | | 0.0003412 | | | 0.05
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -191,8 +191,8 @@ Neighbor list info ...
master list distance cutoff = 12.5
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
-Memory usage per processor = 6.76408 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
+Memory usage per processor = 7.2183 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
7 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
8 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
9 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
@@ -204,20 +204,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
15 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
16 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
17 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
-Loop time of 2.31943 on 1 procs for 10 steps with 1500 atoms
+Loop time of 2.25256 on 1 procs for 10 steps with 1500 atoms
-Performance: 0.075 ns/day, 322.143 hours/ns, 4.311 timesteps/s
+Performance: 0.077 ns/day, 312.855 hours/ns, 4.439 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.7064 | 1.7064 | 1.7064 | 0.0 | 73.57
+Pair | 1.6582 | 1.6582 | 1.6582 | 0.0 | 73.62
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.03
-Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.02
-Modify | 0.61178 | 0.61178 | 0.61178 | 0.0 | 26.38
-Other | | 0.0002165 | | | 0.01
+Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.03
+Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01
+Modify | 0.59326 | 0.59326 | 0.59326 | 0.0 | 26.34
+Other | | 0.0001378 | | | 0.01
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/comb/log.15Feb16.comb.HfO2.g++.4 b/examples/comb/log.5Oct16.comb.HfO2.g++.4
similarity index 79%
rename from examples/comb/log.15Feb16.comb.HfO2.g++.4
rename to examples/comb/log.5Oct16.comb.HfO2.g++.4
index 3841eeaee0d3c10d4feb177c11379e74c3ce48c9..370982c81eedb8ff065c31f43a080ea9f30dcbce 100644
--- a/examples/comb/log.15Feb16.comb.HfO2.g++.4
+++ b/examples/comb/log.5Oct16.comb.HfO2.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
units metal
atom_style charge
dimension 3
@@ -45,24 +45,24 @@ Neighbor list info ...
master list distance cutoff = 12.5
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
-Memory usage per processor = 5.96686 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
+Memory usage per processor = 6.45428 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
0 0 -9.3995049 -9.3995049 5.256221 -14.655726 60985.254 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
-Loop time of 0.0429993 on 4 procs for 1 steps with 1500 atoms
+Loop time of 0.0431705 on 4 procs for 1 steps with 1500 atoms
-Performance: 0.402 ns/day, 59.721 hours/ns, 23.256 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.400 ns/day, 59.959 hours/ns, 23.164 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.042339 | 0.042613 | 0.042762 | 0.1 | 99.10
+Pair | 0.041113 | 0.041747 | 0.04291 | 0.3 | 96.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0001421 | 0.00029129 | 0.00056505 | 1.0 | 0.68
-Output | 3.7909e-05 | 4.0174e-05 | 4.6015e-05 | 0.1 | 0.09
-Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06
-Other | | 3.028e-05 | | | 0.07
+Comm | 0.00016999 | 0.0013372 | 0.001966 | 1.9 | 3.10
+Output | 4.2915e-05 | 4.4703e-05 | 4.7922e-05 | 0.0 | 0.10
+Modify | 1.502e-05 | 2.3365e-05 | 2.9087e-05 | 0.1 | 0.05
+Other | | 1.83e-05 | | | 0.04
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -79,28 +79,28 @@ Neighbor list builds = 0
Dangerous builds = 0
fix 2 all qeq/comb 1 0.003 file fq.out
run 5
-Memory usage per processor = 6.59186 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
+Memory usage per processor = 7.07928 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
2 0.13734003 -10.041396 -10.041413 2.7214902 -12.762903 -130794.11 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
3 0.2686308 -10.041388 -10.041423 2.7214912 -12.762914 -130800.39 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
4 0.44445358 -10.041379 -10.041436 2.7214924 -12.762929 -130808.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
5 0.66458606 -10.041367 -10.041453 2.7214941 -12.762947 -130818.84 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
-Loop time of 0.290755 on 4 procs for 5 steps with 1500 atoms
+Loop time of 0.282798 on 4 procs for 5 steps with 1500 atoms
-Performance: 0.297 ns/day, 80.765 hours/ns, 17.197 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.306 ns/day, 78.555 hours/ns, 17.680 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.21107 | 0.21252 | 0.21354 | 0.2 | 73.09
+Pair | 0.20467 | 0.20595 | 0.20674 | 0.2 | 72.83
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00075912 | 0.001812 | 0.0032141 | 2.1 | 0.62
-Output | 0.00020814 | 0.00021452 | 0.00023079 | 0.1 | 0.07
-Modify | 0.07608 | 0.076133 | 0.076177 | 0.0 | 26.18
-Other | | 7.701e-05 | | | 0.03
+Comm | 0.0016997 | 0.0024779 | 0.003768 | 1.7 | 0.88
+Output | 0.00022483 | 0.00023055 | 0.00024247 | 0.0 | 0.08
+Modify | 0.074072 | 0.074082 | 0.074091 | 0.0 | 26.20
+Other | | 5.567e-05 | | | 0.02
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -131,13 +131,13 @@ Neighbor list info ...
master list distance cutoff = 12.5
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
-Memory usage per processor = 7.71686 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
+Memory usage per processor = 8.20428 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
7 0.92875014 -10.041833 -10.041953 2.7196698 -12.761623 -130754.01 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
-Loop time of 0.161507 on 4 procs for 1 steps with 1500 atoms
+Loop time of 0.159283 on 4 procs for 1 steps with 1500 atoms
-100.0% CPU use with 4 MPI tasks x no OpenMP threads
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -151,12 +151,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.084314 | 0.085016 | 0.085468 | 0.2 | 52.64
+Pair | 0.082013 | 0.082956 | 0.083975 | 0.3 | 52.08
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00030208 | 0.00076222 | 0.0014489 | 1.7 | 0.47
+Comm | 0.0003221 | 0.0013521 | 0.0022871 | 2.2 | 0.85
Output | 0 | 0 | 0 | 0.0 | 0.00
-Modify | 0.075456 | 0.075471 | 0.07548 | 0.0 | 46.73
-Other | | 0.0002575 | | | 0.16
+Modify | 0.074703 | 0.074712 | 0.074719 | 0.0 | 46.91
+Other | | 0.000263 | | | 0.17
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -191,8 +191,8 @@ Neighbor list info ...
master list distance cutoff = 12.5
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 5 5
-Memory usage per processor = 6.59186 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
+Memory usage per processor = 7.07928 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2
7 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
8 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
9 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
@@ -204,20 +204,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
15 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
16 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
17 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
-Loop time of 0.581787 on 4 procs for 10 steps with 1500 atoms
+Loop time of 0.572819 on 4 procs for 10 steps with 1500 atoms
-Performance: 0.297 ns/day, 80.804 hours/ns, 17.188 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.302 ns/day, 79.558 hours/ns, 17.458 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.42265 | 0.42528 | 0.42704 | 0.2 | 73.10
+Pair | 0.41014 | 0.41529 | 0.42112 | 0.6 | 72.50
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0015607 | 0.0033906 | 0.0059152 | 2.7 | 0.58
-Output | 0.00046325 | 0.00046599 | 0.00046873 | 0.0 | 0.08
-Modify | 0.1524 | 0.15252 | 0.1526 | 0.0 | 26.22
-Other | | 0.0001305 | | | 0.02
+Comm | 0.0017653 | 0.0076357 | 0.012777 | 4.8 | 1.33
+Output | 0.00045943 | 0.00046003 | 0.00046039 | 0.0 | 0.08
+Modify | 0.1493 | 0.14933 | 0.14935 | 0.0 | 26.07
+Other | | 0.0001076 | | | 0.02
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/comb/log.15Feb16.comb.Si.elastic.g++.1 b/examples/comb/log.5Oct16.comb.Si.elastic.g++.1
similarity index 84%
rename from examples/comb/log.15Feb16.comb.Si.elastic.g++.1
rename to examples/comb/log.5Oct16.comb.Si.elastic.g++.1
index 4287cb5e0633d1a9a0d40272f3ef8fef64fe0fe7..939210b353f4fbdf0d7aad65dce7cdabb481c1dc 100644
--- a/examples/comb/log.15Feb16.comb.Si.elastic.g++.1
+++ b/examples/comb/log.5Oct16.comb.Si.elastic.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
units metal
@@ -50,7 +50,7 @@ Step Temp TotEng PotEng E_vdwl E_coul
3 1 -4.6295965 -4.6297255 -4.6297255 0
4 1 -4.6295965 -4.6297255 -4.6297255 0
5 1 -4.6295965 -4.6297255 -4.6297255 0
-Loop time of 0.206087 on 1 procs for 5 steps with 512 atoms
+Loop time of 0.201077 on 1 procs for 5 steps with 512 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
@@ -66,12 +66,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.2046 | 0.2046 | 0.2046 | 0.0 | 99.28
+Pair | 0.1996 | 0.1996 | 0.1996 | 0.0 | 99.27
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.14
-Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01
+Comm | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.15
+Output | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.01
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0.001161 | | | 0.56
+Other | | 0.001153 | | | 0.57
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -102,20 +102,20 @@ Memory usage per processor = 5.97955 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
5 1 -4.6295965 -4.6297255 -4.6297255 0
6 1 -4.6295965 -4.6297255 -4.6297255 0
-Loop time of 0.018579 on 1 procs for 1 steps with 512 atoms
+Loop time of 0.018162 on 1 procs for 1 steps with 512 atoms
-Performance: 0.930 ns/day, 25.804 hours/ns, 53.824 timesteps/s
-102.2% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.951 ns/day, 25.225 hours/ns, 55.060 timesteps/s
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.018534 | 0.018534 | 0.018534 | 0.0 | 99.76
+Pair | 0.018118 | 0.018118 | 0.018118 | 0.0 | 99.76
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.15
-Output | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.05
-Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 7.868e-06 | | | 0.04
+Comm | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.15
+Output | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.04
+Modify | 2.1458e-06 | 2.1458e-06 | 2.1458e-06 | 0.0 | 0.01
+Other | | 6.914e-06 | | | 0.04
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -140,10 +140,10 @@ fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom NULL pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
-WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:680)
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
run 10
Memory usage per processor = 6.72955 Mbytes
-Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
+Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
6 21.727916 21.727916 21.727916 0 0 0 -4.5569391e-06 -9.3041736e-06 -3.863262e-06 5.3686749e-06 -1.5078216e-06 5.1674734e-06
7 21.728133 21.727916 21.727916 0 0 0 -2.4800435e-06 -9.5067314e-06 -2.1562734e-06 5.5972954e-06 -2.3715124e-06 3.9555507e-06
8 21.72835 21.727916 21.727916 0 0 0 146204.17 77325.788 77325.788 3.5125695e-06 -1.9487795e-06 5.2972201e-06
@@ -155,20 +155,20 @@ Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
14 21.729654 21.727916 21.727916 0 0 0 1023414.2 541206.18 541206.18 5.6537455e-06 -1.9222461e-06 4.3649131e-06
15 21.729871 21.727916 21.727916 0 0 0 1169613.3 618507.19 618507.19 5.5850663e-06 -2.204341e-06 6.1719985e-06
16 21.730089 21.727916 21.727916 0 0 0 1315811.8 695804.66 695804.66 -1.3406996e-05 2.5348334e-06 6.2581356e-06
-Loop time of 0.203248 on 1 procs for 10 steps with 512 atoms
+Loop time of 0.199118 on 1 procs for 10 steps with 512 atoms
-Performance: 0.850 ns/day, 28.229 hours/ns, 49.201 timesteps/s
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.868 ns/day, 27.655 hours/ns, 50.221 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.20165 | 0.20165 | 0.20165 | 0.0 | 99.21
+Pair | 0.19755 | 0.19755 | 0.19755 | 0.0 | 99.21
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.14
-Output | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.58
-Modify | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04
-Other | | 5.889e-05 | | | 0.03
+Comm | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.14
+Output | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.58
+Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.04
+Other | | 5.865e-05 | | | 0.03
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -192,7 +192,7 @@ compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_p
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10
Memory usage per processor = 7.47955 Mbytes
-Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
+Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
16 21.730089 21.727916 21.727916 0 0 0 1462009.5 773098.59 773098.59 4.2549849e-06 -8.3746497e-07 7.0310015e-06
17 21.730089 21.727916 21.728133 0 0 0 1462009.5 773098.59 773098.59 5.1784721e-06 -2.3038152e-06 5.7172699e-06
18 21.730089 21.727916 21.72835 0 0 0 1539307.6 850399.75 919275.09 9.5325273e-06 -6.4331187e-07 4.7453557e-06
@@ -204,20 +204,20 @@ Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
24 21.730089 21.727916 21.729654 0 0 0 2003022 1314132.4 1796319.1 2.3497113e-06 -2.3680104e-06 4.7932602e-06
25 21.730089 21.727916 21.729871 0 0 0 2080295.4 1391408.8 1942490.6 6.941166e-06 -1.1601937e-06 4.9355658e-06
26 21.730089 21.727916 21.730089 0 0 0 2157565.2 1468681.6 2088661.4 5.7633476e-06 -8.4264935e-07 4.0350137e-06
-Loop time of 0.206357 on 1 procs for 10 steps with 512 atoms
+Loop time of 0.199616 on 1 procs for 10 steps with 512 atoms
-Performance: 0.837 ns/day, 28.661 hours/ns, 48.460 timesteps/s
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.866 ns/day, 27.724 hours/ns, 50.096 timesteps/s
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.20466 | 0.20466 | 0.20466 | 0.0 | 99.18
+Pair | 0.19798 | 0.19798 | 0.19798 | 0.0 | 99.18
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.13
-Output | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.62
-Modify | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.04
-Other | | 6.175e-05 | | | 0.03
+Comm | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.14
+Output | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.61
+Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04
+Other | | 5.698e-05 | | | 0.03
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -241,7 +241,7 @@ compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10
Memory usage per processor = 8.24482 Mbytes
-Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
+Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
26 21.730089 21.727916 21.730089 0 0 0 2234831.5 1545950.9 2234831.5 4.8476018e-06 4.2828413e-07 5.75372e-06
27 21.730089 21.727916 21.730089 0 0 4.3460177e-07 2234831.5 1545950.9 2234831.5 5.088922e-06 -2.3012471e-06 5.6950612e-06
28 21.730089 21.727916 21.730089 0 0 8.6920354e-07 2234831.5 1545950.9 2234831.5 4.7258447e-06 -1.3958256e-06 243.66105
@@ -253,20 +253,20 @@ Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
34 21.730089 21.727916 21.730089 0 0 3.4768142e-06 2234831.5 1545950.9 2234831.5 4.8447261e-06 -1.9614792e-06 1705.6275
35 21.730089 21.727916 21.730089 0 0 3.911416e-06 2234831.5 1545950.9 2234831.5 5.1297449e-06 -2.114135e-06 1949.2885
36 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 4.5571577e-06 -1.8415232e-06 2192.9496
-Loop time of 0.203569 on 1 procs for 10 steps with 512 atoms
+Loop time of 0.199427 on 1 procs for 10 steps with 512 atoms
-Performance: 0.849 ns/day, 28.273 hours/ns, 49.123 timesteps/s
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.866 ns/day, 27.698 hours/ns, 50.144 timesteps/s
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.20196 | 0.20196 | 0.20196 | 0.0 | 99.21
+Pair | 0.19785 | 0.19785 | 0.19785 | 0.0 | 99.21
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.14
-Output | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.58
-Modify | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.04
-Other | | 6.366e-05 | | | 0.03
+Comm | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.14
+Output | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.58
+Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04
+Other | | 6.199e-05 | | | 0.03
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -290,7 +290,7 @@ compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10
Memory usage per processor = 8.99482 Mbytes
-Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
+Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
36 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 5.1293854e-06 -1.6748595e-06 2436.6106
37 21.730089 21.727916 21.730089 4.3455832e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 5.1236563e-06 -3.3624188e-06 2436.6106
38 21.730089 21.727916 21.730089 8.6911663e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 243.64727 -0.00013232165 2436.6106
@@ -302,20 +302,20 @@ Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
44 21.730089 21.727916 21.730089 3.4764665e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1705.531 -0.00091806693 2436.6106
45 21.730089 21.727916 21.730089 3.9110248e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1949.1783 -0.001049945 2436.6106
46 21.730089 21.727916 21.730089 4.3455832e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 2192.8256 -0.0011787861 2436.6106
-Loop time of 0.204484 on 1 procs for 10 steps with 512 atoms
+Loop time of 0.200513 on 1 procs for 10 steps with 512 atoms
-Performance: 0.845 ns/day, 28.401 hours/ns, 48.904 timesteps/s
+Performance: 0.862 ns/day, 27.849 hours/ns, 49.872 timesteps/s
100.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.20272 | 0.20272 | 0.20272 | 0.0 | 99.14
+Pair | 0.19893 | 0.19893 | 0.19893 | 0.0 | 99.21
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.14
-Output | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.65
-Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.04
-Other | | 6.27e-05 | | | 0.03
+Comm | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.14
+Output | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.59
+Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.04
+Other | | 6.08e-05 | | | 0.03
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/comb/log.15Feb16.comb.Si.elastic.g++.4 b/examples/comb/log.5Oct16.comb.Si.elastic.g++.4
similarity index 83%
rename from examples/comb/log.15Feb16.comb.Si.elastic.g++.4
rename to examples/comb/log.5Oct16.comb.Si.elastic.g++.4
index 3023f450422da6f828e24d748ffbf590b139dce1..b539f2ec1798c2c405e9ea170918801a6910d0f2 100644
--- a/examples/comb/log.15Feb16.comb.Si.elastic.g++.4
+++ b/examples/comb/log.5Oct16.comb.Si.elastic.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
units metal
@@ -48,9 +48,9 @@ Step Temp TotEng PotEng E_vdwl E_coul
1 1 -4.6295965 -4.6297255 -4.6297255 0
2 1 -4.6295965 -4.6297255 -4.6297255 0
3 1 -4.6295965 -4.6297255 -4.6297255 0
-Loop time of 0.0429027 on 4 procs for 3 steps with 512 atoms
+Loop time of 0.0423422 on 4 procs for 3 steps with 512 atoms
-99.0% CPU use with 4 MPI tasks x no OpenMP threads
+97.4% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -64,12 +64,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.026284 | 0.032657 | 0.041753 | 3.1 | 76.12
+Pair | 0.026049 | 0.03263 | 0.041219 | 3.0 | 77.06
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00052333 | 0.0096034 | 0.015953 | 5.7 | 22.38
-Output | 3.5048e-05 | 3.6538e-05 | 4.1008e-05 | 0.0 | 0.09
+Comm | 0.00049615 | 0.0090721 | 0.015641 | 5.7 | 21.43
+Output | 3.314e-05 | 3.5107e-05 | 4.1008e-05 | 0.1 | 0.08
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0.0006061 | | | 1.41
+Other | | 0.0006052 | | | 1.43
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
@@ -100,20 +100,20 @@ Memory usage per processor = 5.89733 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
3 1 -4.6295965 -4.6297255 -4.6297255 0
4 1 -4.6295965 -4.6297255 -4.6297255 0
-Loop time of 0.00605559 on 4 procs for 1 steps with 512 atoms
+Loop time of 0.00589204 on 4 procs for 1 steps with 512 atoms
-Performance: 2.854 ns/day, 8.411 hours/ns, 165.137 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2.933 ns/day, 8.183 hours/ns, 169.721 timesteps/s
+101.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0037332 | 0.0046489 | 0.00595 | 1.2 | 76.77
+Pair | 0.003751 | 0.0046486 | 0.0057852 | 1.1 | 78.90
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 7.2002e-05 | 0.0013711 | 0.0022838 | 2.2 | 22.64
-Output | 2.0027e-05 | 2.3484e-05 | 2.5988e-05 | 0.0 | 0.39
-Modify | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00
-Other | | 1.186e-05 | | | 0.20
+Comm | 7.391e-05 | 0.001206 | 0.0021 | 2.1 | 20.47
+Output | 1.9073e-05 | 2.0742e-05 | 2.1935e-05 | 0.0 | 0.35
+Modify | 0 | 7.1526e-07 | 1.9073e-06 | 0.1 | 0.01
+Other | | 1.597e-05 | | | 0.27
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
@@ -138,10 +138,10 @@ fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom NULL pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
-WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:680)
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
run 10
Memory usage per processor = 6.64733 Mbytes
-Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
+Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
4 21.727916 21.727916 21.727916 0 0 0 0.036618297 0.036625051 0.036618342 -1.7136998e-07 -3.2302114e-06 -1.7543151e-06
5 21.728133 21.727916 21.727916 0 0 0 0.036618988 0.036625612 0.036619564 -1.1309366e-06 -2.412817e-06 -2.6316468e-06
6 21.72835 21.727916 21.727916 0 0 0 146204.21 77325.824 77325.824 2.3636154e-06 -2.6955085e-06 -5.4243912e-06
@@ -153,20 +153,20 @@ Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
12 21.729654 21.727916 21.727916 0 0 0 1023414.2 541206.21 541206.21 -9.1665744e-07 -1.59238e-06 -7.7617215e-06
13 21.729871 21.727916 21.727916 0 0 0 1169613.4 618507.22 618507.22 -1.1565806e-06 -2.0309366e-06 -6.6873647e-06
14 21.730089 21.727916 21.727916 0 0 0 1315811.8 695804.69 695804.69 1.8915845e-06 7.7289624e-06 -6.2492306e-06
-Loop time of 0.0683999 on 4 procs for 10 steps with 512 atoms
+Loop time of 0.0653707 on 4 procs for 10 steps with 512 atoms
-Performance: 2.526 ns/day, 9.500 hours/ns, 146.199 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2.643 ns/day, 9.079 hours/ns, 152.974 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.041408 | 0.051284 | 0.065623 | 3.9 | 74.98
+Pair | 0.041152 | 0.050811 | 0.063103 | 3.5 | 77.73
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0009675 | 0.015306 | 0.025153 | 7.1 | 22.38
-Output | 0.0016904 | 0.0017211 | 0.001745 | 0.1 | 2.52
-Modify | 2.4557e-05 | 2.9504e-05 | 3.4809e-05 | 0.1 | 0.04
-Other | | 5.972e-05 | | | 0.09
+Comm | 0.00078726 | 0.013075 | 0.02272 | 6.9 | 20.00
+Output | 0.0013869 | 0.0014045 | 0.0014176 | 0.0 | 2.15
+Modify | 2.9087e-05 | 3.32e-05 | 3.5048e-05 | 0.0 | 0.05
+Other | | 4.774e-05 | | | 0.07
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
@@ -190,7 +190,7 @@ compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_p
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10
Memory usage per processor = 7.39733 Mbytes
-Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
+Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
14 21.730089 21.727916 21.727916 0 0 0 1462009.6 773098.62 773098.62 -6.2271887e-07 -3.134065e-06 -1.4448086e-06
15 21.730089 21.727916 21.728133 0 0 0 1462009.6 773098.62 773098.62 -1.4749588e-06 -2.1972704e-06 -2.7974026e-06
16 21.730089 21.727916 21.72835 0 0 0 1539307.7 850399.78 919275.13 -1.1741349e-06 8.1321584e-06 -2.1634811e-06
@@ -202,20 +202,20 @@ Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
22 21.730089 21.727916 21.729654 0 0 0 2003022.1 1314132.4 1796319.1 -2.1981227e-06 -2.7285159e-06 -2.0486576e-06
23 21.730089 21.727916 21.729871 0 0 0 2080295.4 1391408.8 1942490.6 -3.6986662e-06 -2.430512e-06 -2.6914988e-06
24 21.730089 21.727916 21.730089 0 0 0 2157565.2 1468681.6 2088661.4 -7.1345705e-06 -2.6113355e-06 -1.261254e-06
-Loop time of 0.0679641 on 4 procs for 10 steps with 512 atoms
+Loop time of 0.065423 on 4 procs for 10 steps with 512 atoms
-Performance: 2.543 ns/day, 9.439 hours/ns, 147.137 timesteps/s
-100.0% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2.641 ns/day, 9.087 hours/ns, 152.851 timesteps/s
+99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.041426 | 0.05157 | 0.065353 | 3.8 | 75.88
+Pair | 0.041187 | 0.050801 | 0.063128 | 3.5 | 77.65
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00090528 | 0.014692 | 0.024832 | 7.1 | 21.62
-Output | 0.0016062 | 0.0016239 | 0.0016341 | 0.0 | 2.39
-Modify | 1.9789e-05 | 2.6107e-05 | 3.4094e-05 | 0.1 | 0.04
-Other | | 5.156e-05 | | | 0.08
+Comm | 0.00077367 | 0.013104 | 0.022709 | 6.9 | 20.03
+Output | 0.0014305 | 0.0014462 | 0.0014589 | 0.0 | 2.21
+Modify | 2.0504e-05 | 2.7299e-05 | 3.1233e-05 | 0.1 | 0.04
+Other | | 4.494e-05 | | | 0.07
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
@@ -239,7 +239,7 @@ compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10
Memory usage per processor = 8.16262 Mbytes
-Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
+Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
24 21.730089 21.727916 21.730089 0 0 0 2234831.5 1545950.9 2234831.5 -3.9610575e-06 -3.188829e-06 -5.7973926e-07
25 21.730089 21.727916 21.730089 0 0 4.3460177e-07 2234831.5 1545950.9 2234831.5 -4.4960939e-06 -2.549801e-06 -1.5603844e-06
26 21.730089 21.727916 21.730089 0 0 8.6920354e-07 2234831.5 1545950.9 2234831.5 -5.49227e-06 -4.2895969e-06 243.66104
@@ -251,20 +251,20 @@ Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
32 21.730089 21.727916 21.730089 0 0 3.4768142e-06 2234831.5 1545950.9 2234831.5 -6.62009e-06 -8.621625e-06 1705.6275
33 21.730089 21.727916 21.730089 0 0 3.911416e-06 2234831.5 1545950.9 2234831.5 -6.712501e-06 -8.7315457e-06 1949.2885
34 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.3958831e-06 -7.1670331e-06 2192.9496
-Loop time of 0.0681064 on 4 procs for 10 steps with 512 atoms
+Loop time of 0.0656388 on 4 procs for 10 steps with 512 atoms
-Performance: 2.537 ns/day, 9.459 hours/ns, 146.829 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2.633 ns/day, 9.116 hours/ns, 152.349 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.041511 | 0.051664 | 0.065403 | 3.8 | 75.86
+Pair | 0.040685 | 0.050668 | 0.063339 | 3.6 | 77.19
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00090647 | 0.014658 | 0.024812 | 7.1 | 21.52
-Output | 0.0016921 | 0.0017017 | 0.001713 | 0.0 | 2.50
-Modify | 2.2173e-05 | 2.7835e-05 | 3.0994e-05 | 0.1 | 0.04
-Other | | 5.496e-05 | | | 0.08
+Comm | 0.00077748 | 0.013466 | 0.023423 | 7.0 | 20.52
+Output | 0.0013893 | 0.0014307 | 0.001461 | 0.1 | 2.18
+Modify | 2.1935e-05 | 2.6524e-05 | 3.0994e-05 | 0.1 | 0.04
+Other | | 4.733e-05 | | | 0.07
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
@@ -288,7 +288,7 @@ compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10
Memory usage per processor = 8.91262 Mbytes
-Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
+Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
34 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.1581426e-06 -1.1350015e-05 2436.6106
35 21.730089 21.727916 21.730089 4.3455832e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.7014652e-06 -1.1032048e-05 2436.6106
36 21.730089 21.727916 21.730089 8.6911663e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 243.64726 -0.00014128194 2436.6106
@@ -300,20 +300,20 @@ Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
42 21.730089 21.727916 21.730089 3.4764665e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1705.531 -0.00093156087 2436.6106
43 21.730089 21.727916 21.730089 3.9110248e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1949.1783 -0.0010618138 2436.6106
44 21.730089 21.727916 21.730089 4.3455832e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 2192.8256 -0.0011926577 2436.6106
-Loop time of 0.0681901 on 4 procs for 10 steps with 512 atoms
+Loop time of 0.0657181 on 4 procs for 10 steps with 512 atoms
-Performance: 2.534 ns/day, 9.471 hours/ns, 146.649 timesteps/s
-100.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2.629 ns/day, 9.128 hours/ns, 152.165 timesteps/s
+99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.041675 | 0.051819 | 0.065549 | 3.8 | 75.99
+Pair | 0.040015 | 0.050405 | 0.063468 | 3.7 | 76.70
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00088024 | 0.014621 | 0.024764 | 7.2 | 21.44
-Output | 0.0016496 | 0.0016653 | 0.0016737 | 0.0 | 2.44
-Modify | 2.0027e-05 | 2.4855e-05 | 3.0756e-05 | 0.1 | 0.04
-Other | | 6.02e-05 | | | 0.09
+Comm | 0.00079203 | 0.013852 | 0.024224 | 7.1 | 21.08
+Output | 0.0013652 | 0.001386 | 0.0014119 | 0.1 | 2.11
+Modify | 2.0981e-05 | 2.5392e-05 | 3.2902e-05 | 0.1 | 0.04
+Other | | 4.965e-05 | | | 0.08
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
diff --git a/examples/comb/log.15Feb16.comb.Si.g++.1 b/examples/comb/log.5Oct16.comb.Si.g++.1
similarity index 87%
rename from examples/comb/log.15Feb16.comb.Si.g++.1
rename to examples/comb/log.5Oct16.comb.Si.g++.1
index 8bafc2cd99ccff7148537cc0672f36826ad20c69..517c7ba3061e152f4c9a9de966dc403fdd91efef 100644
--- a/examples/comb/log.15Feb16.comb.Si.g++.1
+++ b/examples/comb/log.5Oct16.comb.Si.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pure Si crystal, structure created by LAMMPS, qeq off
units metal
@@ -61,20 +61,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0
9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0
10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0
-Loop time of 0.193527 on 1 procs for 10 steps with 512 atoms
+Loop time of 0.187379 on 1 procs for 10 steps with 512 atoms
-Performance: 0.893 ns/day, 26.879 hours/ns, 51.672 timesteps/s
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.922 ns/day, 26.025 hours/ns, 53.368 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.19296 | 0.19296 | 0.19296 | 0.0 | 99.71
+Pair | 0.18685 | 0.18685 | 0.18685 | 0.0 | 99.72
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.13
-Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.06
-Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.04
-Other | | 0.000104 | | | 0.05
+Comm | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.14
+Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.06
+Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04
+Other | | 7.2e-05 | | | 0.04
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/comb/log.15Feb16.comb.Si.g++.4 b/examples/comb/log.5Oct16.comb.Si.g++.4
similarity index 87%
rename from examples/comb/log.15Feb16.comb.Si.g++.4
rename to examples/comb/log.5Oct16.comb.Si.g++.4
index 2ef020552d9156c1b68b1af8a5e4434bd9d476a3..0c91786f20e9fd2d0bebdb1cd9da08cad4a6169c 100644
--- a/examples/comb/log.15Feb16.comb.Si.g++.4
+++ b/examples/comb/log.5Oct16.comb.Si.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pure Si crystal, structure created by LAMMPS, qeq off
units metal
@@ -61,20 +61,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0
9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0
10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0
-Loop time of 0.0531193 on 4 procs for 10 steps with 512 atoms
+Loop time of 0.0527902 on 4 procs for 10 steps with 512 atoms
-Performance: 3.253 ns/day, 7.378 hours/ns, 188.255 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 3.273 ns/day, 7.332 hours/ns, 189.429 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.046737 | 0.048466 | 0.051893 | 1.0 | 91.24
+Pair | 0.045993 | 0.047917 | 0.051259 | 0.9 | 90.77
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00082636 | 0.0042595 | 0.0059838 | 3.2 | 8.02
-Output | 0.00026178 | 0.00027215 | 0.0002954 | 0.1 | 0.51
-Modify | 2.3842e-05 | 2.563e-05 | 2.8372e-05 | 0.0 | 0.05
-Other | | 9.644e-05 | | | 0.18
+Comm | 0.0010545 | 0.0044153 | 0.0063219 | 3.0 | 8.36
+Output | 0.00030351 | 0.00033081 | 0.00036931 | 0.1 | 0.63
+Modify | 2.3365e-05 | 2.6286e-05 | 2.8372e-05 | 0.0 | 0.05
+Other | | 0.0001011 | | | 0.19
Nlocal: 128 ave 128 max 128 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/comb/log.15Feb16.comb3.g++.1 b/examples/comb/log.5Oct16.comb3.g++.1
similarity index 86%
rename from examples/comb/log.15Feb16.comb3.g++.1
rename to examples/comb/log.5Oct16.comb3.g++.1
index 76f85b6525bcc5d3f2a6146024373dff70dbd5f5..d6342dbf5467ebae9abc8ff81d7acae677e557e4 100644
--- a/examples/comb/log.15Feb16.comb3.g++.1
+++ b/examples/comb/log.5Oct16.comb3.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Graphene-OH on Cu2O (110) surface
units metal
@@ -46,7 +46,7 @@ Neighbor list info ...
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 4 6
-Memory usage per processor = 4.47117 Mbytes
+Memory usage per processor = 4.95036 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
0 300 -4.5167776 -4.5554988 -3.9875717 -0.56792713 -19801.669 17719.012 21.3 24.6 33.8162
10 467.10265 -4.5167723 -4.5770615 -4.0093169 -0.56774462 -15438.86 17719.012 21.3 24.6 33.8162
@@ -59,20 +59,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
80 1188.3196 -4.518095 -4.6714721 -4.0978283 -0.57364387 12411.934 17719.012 21.3 24.6 33.8162
90 1193.9207 -4.5183329 -4.672433 -4.0976379 -0.57479504 15405.848 17719.012 21.3 24.6 33.8162
100 1197.343 -4.5185478 -4.6730896 -4.0971431 -0.57594648 17853.038 17719.012 21.3 24.6 33.8162
-Loop time of 45.764 on 1 procs for 100 steps with 682 atoms
+Loop time of 44.821 on 1 procs for 100 steps with 682 atoms
-Performance: 0.038 ns/day, 635.612 hours/ns, 2.185 timesteps/s
+Performance: 0.039 ns/day, 622.513 hours/ns, 2.231 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 10.987 | 10.987 | 10.987 | 0.0 | 24.01
+Pair | 10.702 | 10.702 | 10.702 | 0.0 | 23.88
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00317 | 0.00317 | 0.00317 | 0.0 | 0.01
-Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00
-Modify | 34.773 | 34.773 | 34.773 | 0.0 | 75.98
-Other | | 0.001366 | | | 0.00
+Comm | 0.0028968 | 0.0028968 | 0.0028968 | 0.0 | 0.01
+Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00
+Modify | 34.115 | 34.115 | 34.115 | 0.0 | 76.11
+Other | | 0.001503 | | | 0.00
Nlocal: 682 ave 682 max 682 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -87,4 +87,4 @@ Total # of neighbors = 355216
Ave neighs/atom = 520.845
Neighbor list builds = 0
Dangerous builds = 0
-Total wall time: 0:00:48
+Total wall time: 0:00:47
diff --git a/examples/comb/log.15Feb16.comb3.g++.4 b/examples/comb/log.5Oct16.comb3.g++.4
similarity index 87%
rename from examples/comb/log.15Feb16.comb3.g++.4
rename to examples/comb/log.5Oct16.comb3.g++.4
index 5f546737ec3221e68b49a96d683df31910ab4c4d..39c032b9c5d1cb1d1dee86994c864574aa4ab7f5 100644
--- a/examples/comb/log.15Feb16.comb3.g++.4
+++ b/examples/comb/log.5Oct16.comb3.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Graphene-OH on Cu2O (110) surface
units metal
@@ -59,20 +59,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz
80 1188.3196 -4.518095 -4.6714721 -4.0978283 -0.57364387 12411.934 17719.012 21.3 24.6 33.8162
90 1193.9207 -4.5183329 -4.672433 -4.0976379 -0.57479504 15405.848 17719.012 21.3 24.6 33.8162
100 1197.343 -4.5185478 -4.6730896 -4.0971431 -0.57594648 17853.038 17719.012 21.3 24.6 33.8162
-Loop time of 20.7745 on 4 procs for 100 steps with 682 atoms
+Loop time of 20.2521 on 4 procs for 100 steps with 682 atoms
-Performance: 0.083 ns/day, 288.534 hours/ns, 4.814 timesteps/s
-98.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.085 ns/day, 281.279 hours/ns, 4.938 timesteps/s
+99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.2393 | 3.5206 | 4.856 | 67.7 | 16.95
+Pair | 2.1898 | 3.3988 | 4.7081 | 65.6 | 16.78
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.024316 | 1.3586 | 2.6388 | 108.8 | 6.54
-Output | 0.00034308 | 0.00036204 | 0.00038791 | 0.1 | 0.00
-Modify | 15.892 | 15.892 | 15.892 | 0.0 | 76.50
-Other | | 0.002505 | | | 0.01
+Comm | 0.013637 | 1.3219 | 2.5298 | 105.1 | 6.53
+Output | 0.00034475 | 0.00035816 | 0.00038099 | 0.1 | 0.00
+Modify | 15.528 | 15.528 | 15.529 | 0.0 | 76.68
+Other | | 0.002504 | | | 0.01
Nlocal: 170.5 ave 245 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/controller/log.5Aug16.controller.g++.1 b/examples/controller/log.5Oct16.controller.g++.1
similarity index 85%
rename from examples/controller/log.5Aug16.controller.g++.1
rename to examples/controller/log.5Oct16.controller.g++.1
index 0b6b193a98be051696ac5afc21f3a847ef87c00f..5b30a14007d018aaf9ccae9011734d5a3d305d1e 100644
--- a/examples/controller/log.5Aug16.controller.g++.1
+++ b/examples/controller/log.5Oct16.controller.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (3 Aug 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt, thermostatted by fix controller
units lj
@@ -51,20 +51,20 @@ Step Temp E_pair E_mol TotEng Press
400 0.49885979 -6.157314 0 -5.4092114 -2.1544075
450 0.50261633 -6.1458076 0 -5.3920716 -2.1080502
500 0.51198903 -6.1441158 0 -5.3763242 -2.0677941
-Loop time of 1.51807 on 1 procs for 500 steps with 4000 atoms
+Loop time of 1.51804 on 1 procs for 500 steps with 4000 atoms
-Performance: 142286.109 tau/day, 329.366 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 142288.277 tau/day, 329.371 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 79.93
-Neigh | 0.16519 | 0.16519 | 0.16519 | 0.0 | 10.88
-Comm | 0.022159 | 0.022159 | 0.022159 | 0.0 | 1.46
-Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01
-Modify | 0.11073 | 0.11073 | 0.11073 | 0.0 | 7.29
-Other | | 0.006378 | | | 0.42
+Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 80.05
+Neigh | 0.16464 | 0.16464 | 0.16464 | 0.0 | 10.85
+Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 1.47
+Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01
+Modify | 0.10936 | 0.10936 | 0.10936 | 0.0 | 7.20
+Other | | 0.006292 | | | 0.41
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -83,8 +83,9 @@ Dangerous builds not checked
fix 10 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol
# time-average temp for control
+
#fix ave all ave/time 5 20 100 c_thermo_temp
-#fix 10 all controller 100 0.5 0.0 0.0 f_ave 1.5 tcontrol
+#fix 10 all controller 100 1.0 0.5 0.0 0.0 # f_ave 1.5 tcontrol
# run with controller
@@ -142,20 +143,20 @@ Step Temp E_pair E_mol TotEng Press
2900 1.5287303 -4.8393493 0 -2.546827 5.3276564
2950 1.5175567 -4.8779763 0 -2.6022104 5.1592321
3000 1.5038518 -4.8714664 0 -2.6162526 5.1494048
-Loop time of 7.81543 on 1 procs for 2500 steps with 4000 atoms
+Loop time of 7.82673 on 1 procs for 2500 steps with 4000 atoms
-Performance: 138188.243 tau/day, 319.880 timesteps/s
+Performance: 137988.733 tau/day, 319.418 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 6.2599 | 6.2599 | 6.2599 | 0.0 | 80.10
-Neigh | 0.85839 | 0.85839 | 0.85839 | 0.0 | 10.98
-Comm | 0.11165 | 0.11165 | 0.11165 | 0.0 | 1.43
-Output | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.01
-Modify | 0.55397 | 0.55397 | 0.55397 | 0.0 | 7.09
-Other | | 0.03055 | | | 0.39
+Pair | 6.2774 | 6.2774 | 6.2774 | 0.0 | 80.21
+Neigh | 0.85491 | 0.85491 | 0.85491 | 0.0 | 10.92
+Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.44
+Output | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.01
+Modify | 0.55013 | 0.55013 | 0.55013 | 0.0 | 7.03
+Other | | 0.0303 | | | 0.39
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/controller/log.5Aug16.controller.g++.4 b/examples/controller/log.5Oct16.controller.g++.4
similarity index 85%
rename from examples/controller/log.5Aug16.controller.g++.4
rename to examples/controller/log.5Oct16.controller.g++.4
index 34ed6f272ba93d446347c1c873c86c2a95641481..21e1f58f36f76e340684cebcb949154195115f3b 100644
--- a/examples/controller/log.5Aug16.controller.g++.4
+++ b/examples/controller/log.5Oct16.controller.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (3 Aug 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt, thermostatted by fix controller
units lj
@@ -51,20 +51,20 @@ Step Temp E_pair E_mol TotEng Press
400 0.50869337 -6.1435002 0 -5.3806509 -2.0654599
450 0.50821435 -6.1436659 0 -5.381535 -2.0660991
500 0.51057155 -6.138733 0 -5.3730671 -2.0305015
-Loop time of 0.453014 on 4 procs for 500 steps with 4000 atoms
+Loop time of 0.474689 on 4 procs for 500 steps with 4000 atoms
-Performance: 476806.251 tau/day, 1103.718 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 455034.992 tau/day, 1053.322 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.32365 | 0.32949 | 0.33618 | 1.0 | 72.73
-Neigh | 0.043907 | 0.044821 | 0.045741 | 0.3 | 9.89
-Comm | 0.037718 | 0.04614 | 0.053796 | 3.2 | 10.19
-Output | 0.00033951 | 0.00036806 | 0.00042248 | 0.2 | 0.08
-Modify | 0.027845 | 0.028714 | 0.029447 | 0.3 | 6.34
-Other | | 0.003484 | | | 0.77
+Pair | 0.31692 | 0.32816 | 0.35039 | 2.3 | 69.13
+Neigh | 0.042872 | 0.044288 | 0.046693 | 0.7 | 9.33
+Comm | 0.043676 | 0.070658 | 0.084897 | 6.0 | 14.89
+Output | 0.00025439 | 0.0002867 | 0.00030446 | 0.1 | 0.06
+Modify | 0.02728 | 0.028604 | 0.030571 | 0.8 | 6.03
+Other | | 0.002697 | | | 0.57
Nlocal: 1000 ave 1027 max 969 min
Histogram: 1 0 0 1 0 0 0 0 1 1
@@ -83,8 +83,9 @@ Dangerous builds not checked
fix 10 all controller 100 1.0 0.5 0.0 0.0 c_thermo_temp 1.5 tcontrol
# time-average temp for control
+
#fix ave all ave/time 5 20 100 c_thermo_temp
-#fix 10 all controller 100 0.5 0.0 0.0 f_ave 1.5 tcontrol
+#fix 10 all controller 100 1.0 0.5 0.0 0.0 # f_ave 1.5 tcontrol
# run with controller
@@ -142,20 +143,20 @@ Step Temp E_pair E_mol TotEng Press
2900 1.4994026 -4.8400966 0 -2.591555 5.3231654
2950 1.5057915 -4.8842358 0 -2.6261131 5.1645778
3000 1.5038806 -4.8661399 0 -2.610883 5.2228747
-Loop time of 2.26012 on 4 procs for 2500 steps with 4000 atoms
+Loop time of 2.33203 on 4 procs for 2500 steps with 4000 atoms
-Performance: 477850.096 tau/day, 1106.134 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 463116.726 tau/day, 1072.029 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.625 | 1.654 | 1.6952 | 2.2 | 73.18
-Neigh | 0.2238 | 0.22532 | 0.22785 | 0.3 | 9.97
-Comm | 0.18091 | 0.22445 | 0.25435 | 6.1 | 9.93
-Output | 0.0015404 | 0.0016042 | 0.0017579 | 0.2 | 0.07
-Modify | 0.14057 | 0.14187 | 0.14303 | 0.2 | 6.28
-Other | | 0.01285 | | | 0.57
+Pair | 1.6173 | 1.6621 | 1.7135 | 3.2 | 71.27
+Neigh | 0.2201 | 0.22394 | 0.23011 | 0.9 | 9.60
+Comm | 0.22619 | 0.29012 | 0.33801 | 8.8 | 12.44
+Output | 0.001302 | 0.0013426 | 0.0013707 | 0.1 | 0.06
+Modify | 0.13805 | 0.14195 | 0.14664 | 0.9 | 6.09
+Other | | 0.01257 | | | 0.54
Nlocal: 1000 ave 1014 max 988 min
Histogram: 2 0 0 0 0 0 0 0 1 1
diff --git a/examples/coreshell/log.5Oct16.coreshell.g++.1 b/examples/coreshell/log.5Oct16.coreshell.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..e1caf994b98993596aad673fd6375257c650e9ea
--- /dev/null
+++ b/examples/coreshell/log.5Oct16.coreshell.g++.1
@@ -0,0 +1,209 @@
+LAMMPS (5 Oct 2016)
+# Testsystem for core-shell model compared to Mitchel and Finchham
+# Hendrik Heenen, June 2014
+
+# ------------------------ INITIALIZATION ----------------------------
+
+units metal
+dimension 3
+boundary p p p
+atom_style full
+
+# ----------------------- ATOM DEFINITION ----------------------------
+
+fix csinfo all property/atom i_CSID
+read_data data.coreshell fix csinfo NULL CS-Info
+ orthogonal box = (0 0 0) to (24.096 24.096 24.096)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 432 atoms
+ scanning bonds ...
+ 1 = max bonds/atom
+ reading bonds ...
+ 216 bonds
+ 1 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+
+group cores type 1 2
+216 atoms in group cores
+group shells type 3 4
+216 atoms in group shells
+
+neighbor 2.0 bin
+comm_modify vel yes
+
+# ------------------------ FORCE FIELDS ------------------------------
+
+kspace_style ewald 1.0e-6
+pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
+pair_coeff * * 0.0 1.000 0.00 0.00 0.00
+pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
+pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
+pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
+
+bond_style harmonic
+bond_coeff 1 63.014 0.0
+bond_coeff 2 25.724 0.0
+
+# ------------------------ Equilibration Run -------------------------------
+
+reset_timestep 0
+
+thermo 50
+thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol
+
+compute CSequ all temp/cs cores shells
+
+# output via chunk method
+
+#compute prop all property/atom i_CSID
+#compute cs_chunk all chunk/atom c_prop
+#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
+#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
+
+thermo_modify temp CSequ
+
+# velocity bias option
+
+velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
+Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.175257
+ estimated absolute RMS force accuracy = 1.49563e-05
+ estimated relative force accuracy = 1.03866e-06
+ KSpace vectors: actual max1d max3d = 257 5 665
+ kxmax kymax kzmax = 5 5 5
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 22
+ ghost atom cutoff = 22
+ binsize = 11 -> bins = 3 3 3
+velocity all scale 1427 temp CSequ
+
+fix thermoberendsen all temp/berendsen 1427 1427 0.4
+fix nve all nve
+fix_modify thermoberendsen temp CSequ
+
+# 2 fmsec timestep
+
+timestep 0.002
+run 500
+Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.175257
+ estimated absolute RMS force accuracy = 1.49563e-05
+ estimated relative force accuracy = 1.03866e-06
+ KSpace vectors: actual max1d max3d = 257 5 665
+ kxmax kymax kzmax = 5 5 5
+Memory usage per processor = 15.7472 Mbytes
+Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
+ 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.7895988e-14 3.594347e-15 13990.5
+ 50 -634.17327 -666.17818 32.004909 1151.6314 -4030.3308 -667.95621 37.809071 989.23282 -1694.9981 1.7780231 9.7133792 2.1917971 13990.5
+ 100 -631.93508 -661.91226 29.977186 1078.6679 -3172.6296 -664.0672 39.333409 991.36934 -1694.7699 2.1549314 11.091424 2.1704389 13990.5
+ 150 -630.1681 -663.12416 32.956057 1185.8565 142.25543 -665.48036 46.253767 982.97455 -1694.7087 2.3561935 11.467914 2.1652594 13990.5
+ 200 -628.62323 -663.64923 35.025998 1260.3391 -1623.5465 -665.96879 41.661877 986.81675 -1694.4474 2.3195587 10.597709 2.9538263 13990.5
+ 250 -627.31045 -662.01825 34.707801 1248.8894 -1510.5567 -664.50313 42.101716 987.90197 -1694.5068 2.4848735 10.392755 1.6933702 13990.5
+ 300 -626.57622 -660.97494 34.398716 1237.7677 -1638.6653 -663.48087 41.653234 989.53228 -1694.6664 2.5059308 11.204363 2.2809764 13990.5
+ 350 -625.91962 -665.35838 39.438756 1419.1232 -1352.4038 -667.6167 41.582459 985.53381 -1694.733 2.2583269 10.83105 1.8963306 13990.5
+ 400 -625.24851 -660.77642 35.527912 1278.3995 -425.3358 -663.12602 43.890329 987.75201 -1694.7684 2.3495978 11.521967 2.1759207 13990.5
+ 450 -624.67742 -662.88674 38.209317 1374.8844 1108.0844 -665.43207 46.964873 982.35206 -1694.749 2.5453361 11.002418 2.0014401 13990.5
+ 500 -624.30218 -661.97851 37.676336 1355.7061 -999.37887 -664.60374 42.373166 987.59022 -1694.5671 2.6252269 11.153982 2.8270477 13990.5
+Loop time of 8.64071 on 1 procs for 500 steps with 432 atoms
+
+Performance: 9.999 ns/day, 2.400 hours/ns, 57.866 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 7.824 | 7.824 | 7.824 | 0.0 | 90.55
+Bond | 0.0024104 | 0.0024104 | 0.0024104 | 0.0 | 0.03
+Kspace | 0.53534 | 0.53534 | 0.53534 | 0.0 | 6.20
+Neigh | 0.19522 | 0.19522 | 0.19522 | 0.0 | 2.26
+Comm | 0.066091 | 0.066091 | 0.066091 | 0.0 | 0.76
+Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00
+Modify | 0.011435 | 0.011435 | 0.011435 | 0.0 | 0.13
+Other | | 0.005869 | | | 0.07
+
+Nlocal: 432 ave 432 max 432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 9338 ave 9338 max 9338 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 297354 ave 297354 max 297354 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 297354
+Ave neighs/atom = 688.319
+Ave special neighs/atom = 1
+Neighbor list builds = 22
+Dangerous builds = 0
+
+unfix thermoberendsen
+
+# ------------------------ Dynamic Run -------------------------------
+
+run 1000
+Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.175257
+ estimated absolute RMS force accuracy = 1.49563e-05
+ estimated relative force accuracy = 1.03866e-06
+ KSpace vectors: actual max1d max3d = 257 5 665
+ kxmax kymax kzmax = 5 5 5
+Memory usage per processor = 15.7472 Mbytes
+Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
+ 500 -624.30218 -661.97851 37.676336 1355.7061 -999.37887 -664.60374 42.373166 987.59022 -1694.5671 2.6252269 11.153982 2.8270477 13990.5
+ 550 -624.30708 -662.13355 37.826467 1361.1083 326.46254 -664.76811 45.306636 984.72863 -1694.8034 2.6345547 10.879989 1.9751675 13990.5
+ 600 -624.30994 -661.8449 37.534969 1350.6193 -984.35215 -664.36139 42.366573 987.8789 -1694.6069 2.516489 10.211098 1.7890339 13990.5
+ 650 -624.30501 -659.20596 34.900952 1255.8396 554.8226 -661.96471 46.567453 986.05088 -1694.583 2.7587454 13.15403 2.1657286 13990.5
+ 700 -624.30907 -661.85064 37.541572 1350.8569 -135.38668 -664.3843 44.382641 985.80654 -1694.5735 2.5336521 10.991882 2.0402026 13990.5
+ 750 -624.30999 -660.52853 36.21854 1303.2503 1196.4145 -663.29701 47.437312 984.08773 -1694.822 2.7684838 11.681986 2.0756933 13990.5
+ 800 -624.30488 -659.87594 35.571053 1279.9518 361.87762 -662.81183 45.49882 986.40712 -1694.7178 2.935891 11.519352 3.7801343 13990.5
+ 850 -624.30607 -663.64735 39.341278 1415.6157 -42.214824 -666.11278 44.277011 984.33678 -1694.7266 2.4654311 11.03941 1.9211474 13990.5
+ 900 -624.30048 -659.04455 34.744072 1250.1946 386.10592 -662.10941 45.864611 986.90301 -1694.877 3.0648637 12.126864 2.467969 13990.5
+ 950 -624.30795 -663.3468 39.038856 1404.7337 289.90291 -665.76693 45.27444 983.7762 -1694.8176 2.420128 11.735744 2.053808 13990.5
+ 1000 -624.303 -659.5513 35.248296 1268.3381 -896.7132 -662.30776 42.985505 989.11655 -1694.4098 2.7564586 11.38686 1.8136876 13990.5
+ 1050 -624.30433 -659.21593 34.911606 1256.223 273.26272 -661.98578 45.834363 986.93885 -1694.759 2.7698415 12.201066 1.9804734 13990.5
+ 1100 -624.3035 -660.37975 36.076254 1298.1305 40.2604 -662.88712 45.266447 986.77782 -1694.9314 2.5073688 11.366839 2.2452799 13990.5
+ 1150 -624.30832 -658.16356 33.855242 1218.2119 905.45817 -660.85689 47.381273 986.61927 -1694.8574 2.6933378 13.157497 2.3062872 13990.5
+ 1200 -624.30971 -665.57285 41.263142 1484.77 -2010.9356 -667.71783 39.858615 987.32002 -1694.8965 2.1449751 9.3563352 1.7115187 13990.5
+ 1250 -624.3069 -662.41936 38.112468 1371.3994 223.85833 -665.01906 45.021425 984.67299 -1694.7135 2.5997021 10.137667 1.8129534 13990.5
+ 1300 -624.3116 -661.73044 37.418835 1346.4405 524.83698 -664.46475 45.716001 983.98856 -1694.1693 2.734311 11.475107 2.5468008 13990.5
+ 1350 -624.30917 -661.34529 37.036121 1332.6693 399.81653 -663.86813 45.373759 985.3362 -1694.5781 2.5228434 10.819603 2.2048214 13990.5
+ 1400 -624.31545 -660.75213 36.43668 1311.0996 193.18853 -663.43944 45.172084 985.90744 -1694.519 2.6873128 10.597955 1.9090871 13990.5
+ 1450 -624.30419 -660.88131 36.577122 1316.1532 530.40423 -663.62017 46.21726 984.89723 -1694.7347 2.7388564 12.015146 2.6454091 13990.5
+ 1500 -624.30236 -660.40336 36.100999 1299.0209 -759.2259 -663.48374 43.382233 987.65506 -1694.521 3.0803837 12.48163 2.2113083 13990.5
+Loop time of 17.2383 on 1 procs for 1000 steps with 432 atoms
+
+Performance: 10.024 ns/day, 2.394 hours/ns, 58.011 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 15.619 | 15.619 | 15.619 | 0.0 | 90.61
+Bond | 0.0048032 | 0.0048032 | 0.0048032 | 0.0 | 0.03
+Kspace | 1.068 | 1.068 | 1.068 | 0.0 | 6.20
+Neigh | 0.39623 | 0.39623 | 0.39623 | 0.0 | 2.30
+Comm | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.76
+Output | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.00
+Modify | 0.0071197 | 0.0071197 | 0.0071197 | 0.0 | 0.04
+Other | | 0.01175 | | | 0.07
+
+Nlocal: 432 ave 432 max 432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 9327 ave 9327 max 9327 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 297525 ave 297525 max 297525 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 297525
+Ave neighs/atom = 688.715
+Ave special neighs/atom = 1
+Neighbor list builds = 45
+Dangerous builds = 0
+Total wall time: 0:00:25
diff --git a/examples/coreshell/log.5Oct16.coreshell.g++.4 b/examples/coreshell/log.5Oct16.coreshell.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..117b6e08d57e7aa17aa592ef5e72327da9e0d995
--- /dev/null
+++ b/examples/coreshell/log.5Oct16.coreshell.g++.4
@@ -0,0 +1,209 @@
+LAMMPS (5 Oct 2016)
+# Testsystem for core-shell model compared to Mitchel and Finchham
+# Hendrik Heenen, June 2014
+
+# ------------------------ INITIALIZATION ----------------------------
+
+units metal
+dimension 3
+boundary p p p
+atom_style full
+
+# ----------------------- ATOM DEFINITION ----------------------------
+
+fix csinfo all property/atom i_CSID
+read_data data.coreshell fix csinfo NULL CS-Info
+ orthogonal box = (0 0 0) to (24.096 24.096 24.096)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 432 atoms
+ scanning bonds ...
+ 1 = max bonds/atom
+ reading bonds ...
+ 216 bonds
+ 1 = max # of 1-2 neighbors
+ 0 = max # of 1-3 neighbors
+ 0 = max # of 1-4 neighbors
+ 1 = max # of special neighbors
+
+group cores type 1 2
+216 atoms in group cores
+group shells type 3 4
+216 atoms in group shells
+
+neighbor 2.0 bin
+comm_modify vel yes
+
+# ------------------------ FORCE FIELDS ------------------------------
+
+kspace_style ewald 1.0e-6
+pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
+pair_coeff * * 0.0 1.000 0.00 0.00 0.00
+pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
+pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
+pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
+
+bond_style harmonic
+bond_coeff 1 63.014 0.0
+bond_coeff 2 25.724 0.0
+
+# ------------------------ Equilibration Run -------------------------------
+
+reset_timestep 0
+
+thermo 50
+thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol
+
+compute CSequ all temp/cs cores shells
+
+# output via chunk method
+
+#compute prop all property/atom i_CSID
+#compute cs_chunk all chunk/atom c_prop
+#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
+#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
+
+thermo_modify temp CSequ
+
+# velocity bias option
+
+velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
+Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.175257
+ estimated absolute RMS force accuracy = 1.49563e-05
+ estimated relative force accuracy = 1.03866e-06
+ KSpace vectors: actual max1d max3d = 257 5 665
+ kxmax kymax kzmax = 5 5 5
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 22
+ ghost atom cutoff = 22
+ binsize = 11 -> bins = 3 3 3
+velocity all scale 1427 temp CSequ
+
+fix thermoberendsen all temp/berendsen 1427 1427 0.4
+fix nve all nve
+fix_modify thermoberendsen temp CSequ
+
+# 2 fmsec timestep
+
+timestep 0.002
+run 500
+Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.175257
+ estimated absolute RMS force accuracy = 1.49563e-05
+ estimated relative force accuracy = 1.03866e-06
+ KSpace vectors: actual max1d max3d = 257 5 665
+ kxmax kymax kzmax = 5 5 5
+Memory usage per processor = 15.2111 Mbytes
+Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
+ 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.9851021e-14 4.2188475e-15 13990.5
+ 50 -634.17349 -666.17817 32.004686 1151.6234 -4030.346 -667.9562 37.809075 989.23283 -1694.9981 1.7780241 9.7133824 2.1917971 13990.5
+ 100 -631.93518 -661.91229 29.977104 1078.665 -3172.6554 -664.06722 39.333371 991.36935 -1694.7699 2.1549316 11.09144 2.1704351 13990.5
+ 150 -630.16821 -663.12421 32.956001 1185.8545 142.23746 -665.48039 46.253735 982.97455 -1694.7087 2.3561823 11.467862 2.1651502 13990.5
+ 200 -628.62229 -663.64928 35.026994 1260.375 -1623.495 -665.96883 41.661825 986.81676 -1694.4474 2.3195535 10.597709 2.9538127 13990.5
+ 250 -627.31146 -662.01843 34.706969 1248.8595 -1510.677 -664.50329 42.10159 987.90193 -1694.5068 2.4848607 10.392642 1.6933333 13990.5
+ 300 -626.57662 -660.97479 34.398174 1237.7482 -1638.7013 -663.48072 41.653268 989.53239 -1694.6664 2.5059279 11.204558 2.2814875 13990.5
+ 350 -625.91972 -665.3583 39.438581 1419.1169 -1352.428 -667.61665 41.5825 985.53386 -1694.733 2.2583465 10.831573 1.8963653 13990.5
+ 400 -625.24854 -660.77581 35.527271 1278.3764 -424.57407 -663.12561 43.89225 987.75056 -1694.7684 2.3497967 11.523588 2.1775908 13990.5
+ 450 -624.67739 -662.88749 38.210098 1374.9125 1107.8255 -665.43273 46.964166 982.35231 -1694.7492 2.5452345 11.00224 2.0018738 13990.5
+ 500 -624.30227 -661.98003 37.677766 1355.7576 -999.27326 -664.60512 42.373091 987.58943 -1694.5676 2.6250858 11.151835 2.8270448 13990.5
+Loop time of 2.40619 on 4 procs for 500 steps with 432 atoms
+
+Performance: 35.907 ns/day, 0.668 hours/ns, 207.797 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.7876 | 1.9016 | 2.0542 | 7.0 | 79.03
+Bond | 0.00064754 | 0.0006901 | 0.00074625 | 0.1 | 0.03
+Kspace | 0.16854 | 0.31596 | 0.42594 | 16.5 | 13.13
+Neigh | 0.051607 | 0.051768 | 0.051931 | 0.1 | 2.15
+Comm | 0.11933 | 0.12412 | 0.12769 | 0.9 | 5.16
+Output | 0.00039911 | 0.00042087 | 0.00047565 | 0.2 | 0.02
+Modify | 0.0059447 | 0.0063215 | 0.0067348 | 0.4 | 0.26
+Other | | 0.005341 | | | 0.22
+
+Nlocal: 108 ave 119 max 102 min
+Histogram: 1 1 1 0 0 0 0 0 0 1
+Nghost: 6516 ave 6545 max 6491 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Neighs: 74337.8 ave 81248 max 69989 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+
+Total # of neighbors = 297351
+Ave neighs/atom = 688.312
+Ave special neighs/atom = 1
+Neighbor list builds = 22
+Dangerous builds = 0
+
+unfix thermoberendsen
+
+# ------------------------ Dynamic Run -------------------------------
+
+run 1000
+Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.175257
+ estimated absolute RMS force accuracy = 1.49563e-05
+ estimated relative force accuracy = 1.03866e-06
+ KSpace vectors: actual max1d max3d = 257 5 665
+ kxmax kymax kzmax = 5 5 5
+Memory usage per processor = 15.213 Mbytes
+Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
+ 500 -624.30215 -661.98003 37.677882 1355.7618 -999.26443 -664.60512 42.373091 987.58943 -1694.5676 2.6250858 11.151835 2.8270448 13990.5
+ 550 -624.30702 -662.13315 37.826126 1361.096 330.71041 -664.76759 45.316349 984.7201 -1694.804 2.6344423 10.876902 1.9726348 13990.5
+ 600 -624.31001 -661.82602 37.516015 1349.9373 -978.11503 -664.34272 42.382797 987.88159 -1694.6071 2.5166949 10.21416 1.787289 13990.5
+ 650 -624.30516 -659.19843 34.893268 1255.5631 548.43865 -661.95754 46.556222 986.06829 -1694.582 2.7591048 13.16005 2.1511562 13990.5
+ 700 -624.30926 -661.91108 37.601819 1353.0248 -175.1339 -664.4528 44.284398 985.834 -1694.5712 2.5417263 10.972065 1.9847042 13990.5
+ 750 -624.30955 -660.4096 36.100048 1298.9866 1222.5932 -663.20741 47.511377 984.09471 -1694.8135 2.7978144 11.761903 2.1481489 13990.5
+ 800 -624.30447 -660.30683 36.002357 1295.4714 270.6639 -663.25589 45.210122 986.25515 -1694.7212 2.9490566 11.50988 4.0037749 13990.5
+ 850 -624.30774 -663.65149 39.343757 1415.7049 339.356 -666.13397 45.12874 983.38616 -1694.6489 2.4824719 11.01305 2.1691298 13990.5
+ 900 -624.30311 -658.78647 34.483353 1240.8132 309.88983 -661.8322 45.836842 987.17541 -1694.8445 3.045732 12.635589 1.9594437 13990.5
+ 950 -624.303 -663.59545 39.292454 1413.8588 -649.78872 -665.94289 43.141981 985.63193 -1694.7168 2.347436 11.012602 2.0685819 13990.5
+ 1000 -624.3032 -660.59776 36.294555 1305.9856 -753.87453 -663.22012 42.930848 988.41708 -1694.568 2.6223608 10.526403 1.8887197 13990.5
+ 1050 -624.3023 -660.7017 36.399405 1309.7584 790.88591 -663.6376 46.453299 984.4785 -1694.5694 2.9359001 11.210429 2.1822375 13990.5
+ 1100 -624.30545 -662.76291 38.457457 1383.8132 -853.19698 -665.29416 42.533854 986.84955 -1694.6776 2.5312537 10.517674 2.6445601 13990.5
+ 1150 -624.31539 -663.03811 38.722722 1393.3582 -380.13868 -665.58847 43.476852 985.81618 -1694.8815 2.5503626 10.818389 1.9559813 13990.5
+ 1200 -624.3093 -659.85835 35.549055 1279.1603 44.140107 -662.93041 44.773497 986.67501 -1694.3789 3.0720506 11.310516 2.2601607 13990.5
+ 1250 -624.30277 -663.46462 39.161852 1409.1594 -352.57297 -666.0144 43.477124 984.93408 -1694.4256 2.5497829 10.720231 1.8458373 13990.5
+ 1300 -624.30329 -660.15937 35.85608 1290.2079 -348.83001 -662.73568 43.884677 988.07413 -1694.6945 2.5763161 11.369766 2.2580977 13990.5
+ 1350 -624.30469 -662.72631 38.421619 1382.5236 1338.9038 -665.20399 47.35379 982.28307 -1694.8408 2.4776776 10.587886 1.7677665 13990.5
+ 1400 -624.30499 -662.12513 37.820139 1360.8806 132.00801 -664.73589 44.55252 985.34275 -1694.6312 2.6107622 11.193448 2.1613441 13990.5
+ 1450 -624.30207 -661.42856 37.126485 1335.9209 2069.8075 -664.07373 49.544418 981.20445 -1694.8226 2.6451763 13.011189 3.3987593 13990.5
+ 1500 -624.29727 -656.99924 32.701969 1176.7137 504.56835 -660.08591 46.605885 987.7602 -1694.452 3.0866635 13.271242 3.025272 13990.5
+Loop time of 4.96339 on 4 procs for 1000 steps with 432 atoms
+
+Performance: 34.815 ns/day, 0.689 hours/ns, 201.475 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 3.6491 | 3.8484 | 4.2642 | 12.4 | 77.54
+Bond | 0.0013638 | 0.0014506 | 0.0016019 | 0.2 | 0.03
+Kspace | 0.3347 | 0.73521 | 0.92903 | 27.3 | 14.81
+Neigh | 0.10979 | 0.11008 | 0.11042 | 0.1 | 2.22
+Comm | 0.23785 | 0.25289 | 0.2601 | 1.8 | 5.10
+Output | 0.0008378 | 0.00088245 | 0.00098872 | 0.2 | 0.02
+Modify | 0.0022187 | 0.0024077 | 0.0026662 | 0.3 | 0.05
+Other | | 0.01206 | | | 0.24
+
+Nlocal: 108 ave 112 max 102 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Nghost: 6500.75 ave 6612 max 6392 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs: 74275 ave 77543 max 69706 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+
+Total # of neighbors = 297100
+Ave neighs/atom = 687.731
+Ave special neighs/atom = 1
+Neighbor list builds = 45
+Dangerous builds = 0
+Total wall time: 0:00:07
diff --git a/examples/coreshell/log.coreshell.6Mar15.linux.1 b/examples/coreshell/log.coreshell.6Mar15.linux.1
deleted file mode 100644
index e75b74749eff1679bdb1c26f818e66df9af0ed0e..0000000000000000000000000000000000000000
--- a/examples/coreshell/log.coreshell.6Mar15.linux.1
+++ /dev/null
@@ -1,188 +0,0 @@
-LAMMPS (5 Mar 2015)
-# Testsystem for core-shell model compared to Mitchel and Finchham
-# Hendrik Heenen, June 2014
-
-# ------------------------ INITIALIZATION ----------------------------
-
-units metal
-dimension 3
-boundary p p p
-atom_style full
-
-# ----------------------- ATOM DEFINITION ----------------------------
-
-fix csinfo all property/atom i_CSID
-read_data data.coreshell fix csinfo NULL CS-Info
- orthogonal box = (0 0 0) to (24.096 24.096 24.096)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 432 atoms
- scanning bonds ...
- 1 = max bonds/atom
- reading bonds ...
- 216 bonds
- 1 = max # of 1-2 neighbors
- 0 = max # of 1-3 neighbors
- 0 = max # of 1-4 neighbors
- 1 = max # of special neighbors
-
-group cores type 1 2
-216 atoms in group cores
-group shells type 3 4
-216 atoms in group shells
-
-neighbor 2.0 bin
-comm_modify vel yes
-
-# ------------------------ FORCE FIELDS ------------------------------
-
-kspace_style ewald 1.0e-6
-pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
-pair_coeff * * 0.0 1.000 0.00 0.00 0.00
-pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
-pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
-pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
-
-bond_style harmonic
-bond_coeff 1 63.014 0.0
-bond_coeff 2 25.724 0.0
-
-# ------------------------ Equilibration Run -------------------------------
-
-reset_timestep 0
-
-thermo 50
-thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol
-
-compute CSequ all temp/cs cores shells
-
-# output via chunk method
-
-#compute prop all property/atom i_CSID
-#compute cs_chunk all chunk/atom c_prop
-#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
-#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
-
-thermo_modify temp CSequ
-
-# velocity bias option
-
-velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
-Ewald initialization ...
- G vector (1/distance) = 0.175257
- estimated absolute RMS force accuracy = 1.49563e-05
- estimated relative force accuracy = 1.03866e-06
- KSpace vectors: actual max1d max3d = 257 5 665
- kxmax kymax kzmax = 5 5 5
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 22
-velocity all scale 1427 temp CSequ
-
-fix thermoberendsen all temp/berendsen 1427 1427 0.4
-fix nve all nve
-fix_modify thermoberendsen temp CSequ
-
-# 2 fmsec timestep
-
-timestep 0.002
-run 500
-Ewald initialization ...
- G vector (1/distance) = 0.175257
- estimated absolute RMS force accuracy = 1.49563e-05
- estimated relative force accuracy = 1.03866e-06
- KSpace vectors: actual max1d max3d = 257 5 665
- kxmax kymax kzmax = 5 5 5
-Memory usage per processor = 6.86279 Mbytes
-Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
- 0 -628.35255 -668.0717 39.719144 1427 -20608.918 -668.0717 1.6320365 1025.8481 -1695.5518 0 3.4602128e-14 4.1910919e-15 13990.5
- 50 -632.83924 -664.88103 32.041787 1151.1736 -4098.5062 -668.28414 37.966205 988.74855 -1694.9989 3.4031081 25.060198 9.2894103 13990.5
- 100 -630.51517 -660.52949 30.014321 1078.3323 -3202.2416 -664.01378 39.505874 991.23277 -1694.7524 3.4842892 26.36833 10.674509 13990.5
- 150 -628.58401 -661.59121 33.007195 1185.8581 106.75378 -665.3449 46.400029 982.93422 -1694.6791 3.7536882 27.270427 10.826035 13990.5
- 200 -627.39592 -662.45902 35.063102 1259.7212 -1672.1319 -665.61583 41.658839 987.14579 -1694.4205 3.1568106 23.525213 6.58382 13990.5
- 250 -625.74143 -660.30023 34.558805 1241.6032 -1596.9927 -664.13159 42.148927 988.19127 -1694.4718 3.8313604 27.156726 8.5397995 13990.5
- 300 -625.07332 -659.68738 34.614061 1243.5884 -1525.4995 -663.38119 42.077062 989.22231 -1694.6806 3.6938081 26.233327 9.2896507 13990.5
- 350 -623.86869 -663.20518 39.336492 1413.2524 -1932.3573 -667.15923 40.519069 986.96395 -1694.6422 3.9540529 30.551213 14.69189 13990.5
- 400 -623.55169 -660.39199 36.840301 1323.5711 -1747.3638 -664.07907 41.004982 989.66515 -1694.7492 3.6870716 27.463501 11.288658 13990.5
- 450 -623.03498 -658.41209 35.377106 1271.0025 1243.4895 -662.14754 48.097573 984.42115 -1694.6663 3.735455 24.531264 6.5614635 13990.5
- 500 -622.34231 -660.50992 38.167608 1371.2576 -1301.9479 -664.26607 41.813817 988.57955 -1694.6594 3.7561473 23.595051 5.844275 13990.5
-Loop time of 8.51483 on 1 procs for 500 steps with 432 atoms
-
-Pair time (%) = 7.73226 (90.8093)
-Bond time (%) = 0.00232315 (0.0272836)
-Kspce time (%) = 0.518208 (6.08594)
-Neigh time (%) = 0.17925 (2.10514)
-Comm time (%) = 0.0653358 (0.767317)
-Outpt time (%) = 0.000309229 (0.00363165)
-Other time (%) = 0.0171449 (0.201354)
-
-Nlocal: 432 ave 432 max 432 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 9307 ave 9307 max 9307 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 297357 ave 297357 max 297357 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 297357
-Ave neighs/atom = 688.326
-Ave special neighs/atom = 1
-Neighbor list builds = 21
-Dangerous builds = 0
-
-unfix thermoberendsen
-
-# ------------------------ Dynamic Run -------------------------------
-
-run 1000
-Ewald initialization ...
- G vector (1/distance) = 0.175257
- estimated absolute RMS force accuracy = 1.49563e-05
- estimated relative force accuracy = 1.03866e-06
- KSpace vectors: actual max1d max3d = 257 5 665
- kxmax kymax kzmax = 5 5 5
-Memory usage per processor = 6.86279 Mbytes
-Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
- 500 -622.34231 -660.50992 38.167608 1371.2576 -1301.9479 -664.26607 41.813817 988.57955 -1694.6594 3.7561473 23.595051 5.844275 13990.5
- 550 -622.53283 -661.59223 39.059403 1403.2973 -385.2836 -664.93615 43.738024 985.8195 -1694.4937 3.3439143 21.675844 3.5834691 13990.5
- 600 -622.20391 -659.47921 37.275306 1339.1996 473.13042 -663.45898 46.093667 985.15793 -1694.7106 3.9797724 25.783443 9.4059533 13990.5
- 650 -622.3473 -660.85461 38.507306 1383.462 -1021.6262 -664.41457 42.581674 987.48335 -1694.4796 3.5599548 24.069859 6.9189396 13990.5
- 700 -621.9195 -660.92044 39.000937 1401.1968 71.427836 -664.81486 44.86887 985.26444 -1694.9482 3.894424 28.397753 9.3904596 13990.5
- 750 -622.28852 -658.93918 36.650662 1316.7579 -1249.2306 -662.31101 41.915549 990.48822 -1694.7148 3.3718339 24.259772 4.9454879 13990.5
- 800 -622.31982 -657.72021 35.400389 1271.839 254.0237 -661.60518 45.506498 987.48185 -1694.5935 3.8849638 24.386892 7.4962982 13990.5
- 850 -622.31623 -661.4936 39.177375 1407.5357 37.74414 -665.02673 44.380924 985.14989 -1694.5575 3.5331239 23.316952 5.5622744 13990.5
- 900 -621.83183 -660.10965 38.277816 1375.2171 1738.9676 -664.10328 48.428909 981.86752 -1694.3997 3.9936342 28.519154 11.384782 13990.5
- 950 -622.03652 -659.97862 37.942096 1363.1555 -49.888312 -663.91816 44.582637 986.15057 -1694.6514 3.9395363 27.011672 8.4915326 13990.5
- 1000 -621.71637 -660.69133 38.97496 1400.2635 -46.518055 -665.12412 44.669238 984.85534 -1694.6487 4.432789 29.799247 9.5235093 13990.5
- 1050 -621.90579 -658.42698 36.521187 1312.1062 27.913475 -662.80273 44.953547 986.65365 -1694.4099 4.3757505 28.035827 8.4898226 13990.5
- 1100 -621.92929 -661.57742 39.648126 1424.4485 820.11499 -665.35048 46.491843 982.84734 -1694.6897 3.7730563 27.803982 8.4955015 13990.5
- 1150 -622.36518 -659.3383 36.973112 1328.3426 -799.63876 -662.87451 43.109263 988.96432 -1694.9481 3.5362185 23.473216 4.2340288 13990.5
- 1200 -621.80278 -659.38996 37.587182 1350.4045 173.56518 -663.76385 45.4017 985.49478 -1694.6603 4.3738897 29.25765 11.540749 13990.5
- 1250 -621.89233 -658.13657 36.244239 1302.1562 -194.31216 -662.25387 44.600608 987.50208 -1694.3566 4.1173041 27.781148 11.737589 13990.5
- 1300 -622.01575 -659.4502 37.43445 1344.9172 419.91066 -663.67863 46.041458 984.96293 -1694.683 4.2284307 27.725967 9.666138 13990.5
- 1350 -621.64918 -658.52586 36.876681 1324.8781 -1542.8395 -662.92795 41.627963 989.87571 -1694.4316 4.4020823 30.153096 11.999079 13990.5
- 1400 -621.65713 -657.77765 36.120515 1297.7112 -2133.9795 -662.63382 40.620287 991.32101 -1694.5751 4.8561686 30.546416 11.476013 13990.5
- 1450 -621.92858 -659.45137 37.522795 1348.0912 217.78723 -663.34796 45.334127 985.96702 -1694.6491 3.8965883 27.625033 7.3805255 13990.5
- 1500 -621.9432 -657.57884 35.635634 1280.2907 632.02267 -661.89128 46.527064 986.00347 -1694.4218 4.3124408 28.010625 8.740067 13990.5
-Loop time of 17.041 on 1 procs for 1000 steps with 432 atoms
-
-Pair time (%) = 15.4577 (90.7085)
-Bond time (%) = 0.00465488 (0.0273157)
-Kspce time (%) = 1.03763 (6.08902)
-Neigh time (%) = 0.390329 (2.29052)
-Comm time (%) = 0.131336 (0.770706)
-Outpt time (%) = 0.000611782 (0.00359005)
-Other time (%) = 0.0188062 (0.110358)
-
-Nlocal: 432 ave 432 max 432 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 9406 ave 9406 max 9406 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 297120 ave 297120 max 297120 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 297120
-Ave neighs/atom = 687.778
-Ave special neighs/atom = 1
-Neighbor list builds = 46
-Dangerous builds = 0
diff --git a/examples/coreshell/log.coreshell.6Mar15.linux.4 b/examples/coreshell/log.coreshell.6Mar15.linux.4
deleted file mode 100644
index b33488488552b2b965ae13d227c95e929e548688..0000000000000000000000000000000000000000
--- a/examples/coreshell/log.coreshell.6Mar15.linux.4
+++ /dev/null
@@ -1,188 +0,0 @@
-LAMMPS (5 Mar 2015)
-# Testsystem for core-shell model compared to Mitchel and Finchham
-# Hendrik Heenen, June 2014
-
-# ------------------------ INITIALIZATION ----------------------------
-
-units metal
-dimension 3
-boundary p p p
-atom_style full
-
-# ----------------------- ATOM DEFINITION ----------------------------
-
-fix csinfo all property/atom i_CSID
-read_data data.coreshell fix csinfo NULL CS-Info
- orthogonal box = (0 0 0) to (24.096 24.096 24.096)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 432 atoms
- scanning bonds ...
- 1 = max bonds/atom
- reading bonds ...
- 216 bonds
- 1 = max # of 1-2 neighbors
- 0 = max # of 1-3 neighbors
- 0 = max # of 1-4 neighbors
- 1 = max # of special neighbors
-
-group cores type 1 2
-216 atoms in group cores
-group shells type 3 4
-216 atoms in group shells
-
-neighbor 2.0 bin
-comm_modify vel yes
-
-# ------------------------ FORCE FIELDS ------------------------------
-
-kspace_style ewald 1.0e-6
-pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D
-pair_coeff * * 0.0 1.000 0.00 0.00 0.00
-pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na
-pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl
-pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
-
-bond_style harmonic
-bond_coeff 1 63.014 0.0
-bond_coeff 2 25.724 0.0
-
-# ------------------------ Equilibration Run -------------------------------
-
-reset_timestep 0
-
-thermo 50
-thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol
-
-compute CSequ all temp/cs cores shells
-
-# output via chunk method
-
-#compute prop all property/atom i_CSID
-#compute cs_chunk all chunk/atom c_prop
-#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
-#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector
-
-thermo_modify temp CSequ
-
-# velocity bias option
-
-velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
-Ewald initialization ...
- G vector (1/distance) = 0.175257
- estimated absolute RMS force accuracy = 1.49563e-05
- estimated relative force accuracy = 1.03866e-06
- KSpace vectors: actual max1d max3d = 257 5 665
- kxmax kymax kzmax = 5 5 5
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 10 steps, check yes
- master list distance cutoff = 22
-velocity all scale 1427 temp CSequ
-
-fix thermoberendsen all temp/berendsen 1427 1427 0.4
-fix nve all nve
-fix_modify thermoberendsen temp CSequ
-
-# 2 fmsec timestep
-
-timestep 0.002
-run 500
-Ewald initialization ...
- G vector (1/distance) = 0.175257
- estimated absolute RMS force accuracy = 1.49563e-05
- estimated relative force accuracy = 1.03866e-06
- KSpace vectors: actual max1d max3d = 257 5 665
- kxmax kymax kzmax = 5 5 5
-Memory usage per processor = 6.15182 Mbytes
-Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
- 0 -628.35255 -668.0717 39.719144 1427 -20608.918 -668.0717 1.6320365 1025.8481 -1695.5518 0 3.6635741e-14 5.3290705e-15 13990.5
- 50 -632.86102 -664.881 32.019982 1150.3902 -4100.2367 -668.28423 37.966091 988.74858 -1694.9989 3.403224 25.060809 9.2893842 13990.5
- 100 -630.51552 -660.52959 30.014075 1078.3235 -3202.4205 -664.01411 39.505563 991.23276 -1694.7524 3.4845198 26.369799 10.674421 13990.5
- 150 -628.58443 -661.59141 33.006978 1185.8503 106.65351 -665.34508 46.399848 982.93423 -1694.6792 3.7536698 27.270648 10.826129 13990.5
- 200 -627.39641 -662.45927 35.062861 1259.7125 -1672.2627 -665.61606 41.658596 987.1458 -1694.4205 3.1567877 23.525464 6.5838195 13990.5
- 250 -625.74093 -660.30053 34.559597 1241.6316 -1597.1305 -664.13208 42.148526 988.19121 -1694.4718 3.831555 27.157597 8.5399516 13990.5
- 300 -625.07349 -659.68703 34.613535 1243.5695 -1525.6663 -663.38085 42.076798 989.22292 -1694.6806 3.6938245 26.233967 9.2898941 13990.5
- 350 -623.86899 -663.20625 39.337263 1413.2801 -1933.067 -667.16008 40.51735 986.96485 -1694.6423 3.9538285 30.550701 14.691984 13990.5
- 400 -623.55154 -660.39034 36.838804 1323.5173 -1746.896 -664.07771 41.006288 989.66515 -1694.7492 3.687369 27.463762 11.289238 13990.5
- 450 -623.03522 -658.41494 35.37972 1271.0964 1245.1415 -662.15059 48.1009 984.41515 -1694.6666 3.7356529 24.533936 6.5615795 13990.5
- 500 -622.34349 -660.51826 38.174772 1371.515 -1306.7035 -664.27406 41.802611 988.58329 -1694.66 3.7557939 23.595131 5.801075 13990.5
-Loop time of 2.53127 on 4 procs for 500 steps with 432 atoms
-
-Pair time (%) = 1.94114 (76.6863)
-Bond time (%) = 0.000725508 (0.0286618)
-Kspce time (%) = 0.353945 (13.9829)
-Neigh time (%) = 0.0488738 (1.9308)
-Comm time (%) = 0.17332 (6.84714)
-Outpt time (%) = 0.000516713 (0.0204132)
-Other time (%) = 0.012753 (0.503818)
-
-Nlocal: 108 ave 132 max 90 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-Nghost: 6500 ave 6530 max 6448 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Neighs: 74339.8 ave 91261 max 61188 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-
-Total # of neighbors = 297359
-Ave neighs/atom = 688.331
-Ave special neighs/atom = 1
-Neighbor list builds = 21
-Dangerous builds = 0
-
-unfix thermoberendsen
-
-# ------------------------ Dynamic Run -------------------------------
-
-run 1000
-Ewald initialization ...
- G vector (1/distance) = 0.175257
- estimated absolute RMS force accuracy = 1.49563e-05
- estimated relative force accuracy = 1.03866e-06
- KSpace vectors: actual max1d max3d = 257 5 665
- kxmax kymax kzmax = 5 5 5
-Memory usage per processor = 6.15373 Mbytes
-Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume
- 500 -622.34349 -660.51826 38.174772 1371.515 -1306.7035 -664.27406 41.802611 988.58329 -1694.66 3.7557939 23.595131 5.801075 13990.5
- 550 -622.53431 -661.60445 39.070141 1403.6831 -388.25413 -664.94784 43.727803 985.81836 -1694.494 3.3433892 21.667306 3.5808033 13990.5
- 600 -622.20561 -659.56223 37.356624 1342.1211 428.9464 -663.53655 45.982645 985.19136 -1694.7106 3.974322 25.725869 9.3871295 13990.5
- 650 -622.35823 -660.82051 38.462275 1381.8442 -1009.0888 -664.38771 42.618521 987.47881 -1694.485 3.5671985 24.149905 7.00428 13990.5
- 700 -621.97407 -660.92034 38.946267 1399.2327 142.95891 -664.75916 45.033131 985.16618 -1694.9585 3.8388194 27.934663 8.7392159 13990.5
- 750 -622.29209 -658.81919 36.527095 1312.3185 -952.526 -662.17886 42.618062 989.9262 -1694.7231 3.3596669 24.324239 4.9087128 13990.5
- 800 -622.33521 -658.14785 35.812637 1286.6499 135.34005 -661.96381 45.178323 987.39314 -1694.5353 3.815955 24.107767 7.0978979 13990.5
- 850 -622.37957 -660.474 38.094424 1368.6283 857.3439 -663.9925 46.509627 984.19258 -1694.6947 3.5185004 23.581763 5.0835354 13990.5
- 900 -622.29844 -660.66771 38.369271 1378.5028 2861.462 -664.35013 50.97682 979.13332 -1694.4603 3.6824207 24.493416 6.3661215 13990.5
- 950 -622.35097 -659.43438 37.083412 1332.3054 705.55718 -663.24413 46.294781 984.74433 -1694.2832 3.8097517 24.11493 4.1360943 13990.5
- 1000 -622.08622 -658.28773 36.201516 1300.6213 421.181 -662.27058 45.865645 986.51483 -1694.6511 3.98285 26.774991 7.4172909 13990.5
- 1050 -622.10558 -657.21399 35.108408 1261.3489 -464.31761 -661.46995 44.291275 988.69737 -1694.4586 4.2559609 25.983762 5.4926993 13990.5
- 1100 -622.29369 -658.21246 35.918767 1290.4629 123.81951 -662.20344 45.651482 986.92119 -1694.7761 3.990985 25.85199 5.2327524 13990.5
- 1150 -621.98418 -658.28218 36.297998 1304.0876 546.02432 -662.38868 46.194374 985.7826 -1694.3657 4.1065008 27.128736 6.901853 13990.5
- 1200 -621.76032 -658.36996 36.60964 1315.2841 198.92215 -662.79546 45.536182 986.45023 -1694.7819 4.4255014 30.59935 9.4790152 13990.5
- 1250 -621.77583 -657.79539 36.019569 1294.0844 521.16569 -662.12132 46.16971 986.26128 -1694.5523 4.3259289 29.294668 9.6073346 13990.5
- 1300 -622.0461 -659.54559 37.499494 1347.2541 -854.68333 -663.33538 42.882224 988.27569 -1694.4933 3.7897892 26.707354 8.861147 13990.5
- 1350 -621.7984 -657.10932 35.310914 1268.6244 -1010.1044 -661.35487 42.90716 990.41696 -1694.679 4.2455538 29.623565 10.702495 13990.5
- 1400 -622.2597 -660.89426 38.634556 1388.0337 2292.235 -664.36487 49.907981 980.3269 -1694.5997 3.4706065 25.34727 6.8458703 13990.5
- 1450 -622.36952 -660.43856 38.069033 1367.716 199.44207 -664.44407 45.483438 984.89046 -1694.818 4.0055092 24.149259 3.9431126 13990.5
- 1500 -621.84913 -659.73606 37.886922 1361.1733 -1274.5089 -663.96475 42.049386 988.31676 -1694.3309 4.2286938 28.927291 10.527466 13990.5
-Loop time of 5.06693 on 4 procs for 1000 steps with 432 atoms
-
-Pair time (%) = 3.90916 (77.1504)
-Bond time (%) = 0.00148368 (0.0292816)
-Kspce time (%) = 0.657798 (12.9822)
-Neigh time (%) = 0.108943 (2.15008)
-Comm time (%) = 0.373417 (7.36968)
-Outpt time (%) = 0.00109911 (0.0216918)
-Other time (%) = 0.0150309 (0.296647)
-
-Nlocal: 108 ave 113 max 100 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-Nghost: 6461 ave 6519 max 6372 min
-Histogram: 1 0 0 0 1 0 0 0 0 2
-Neighs: 74316.8 ave 77778 max 69869 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-
-Total # of neighbors = 297267
-Ave neighs/atom = 688.118
-Ave special neighs/atom = 1
-Neighbor list builds = 46
-Dangerous builds = 0
diff --git a/examples/crack/log.15Feb16.crack.g++.1 b/examples/crack/log.5Oct16.crack.g++.1
similarity index 90%
rename from examples/crack/log.15Feb16.crack.g++.1
rename to examples/crack/log.5Oct16.crack.g++.1
index 242d690baf47f9f9736a134ee214f3aeb9dd0792..b65db9dda6b518355d768398340e77a3d2d0d7d2 100644
--- a/examples/crack/log.15Feb16.crack.g++.1
+++ b/examples/crack/log.5Oct16.crack.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d LJ crack simulation
dimension 2
@@ -76,7 +76,7 @@ fix 2 boundary setforce NULL 0.0 0.0
timestep 0.003
thermo 200
thermo_modify temp new
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
neigh_modify exclude type 2 3
@@ -124,20 +124,20 @@ Step Temp E_pair E_mol TotEng Press Volume
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637
-Loop time of 7.03796 on 1 procs for 5000 steps with 8141 atoms
+Loop time of 6.89346 on 1 procs for 5000 steps with 8141 atoms
-Performance: 184144.324 tau/day, 710.433 timesteps/s
+Performance: 188004.255 tau/day, 725.325 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 5.9472 | 5.9472 | 5.9472 | 0.0 | 84.50
-Neigh | 0.36178 | 0.36178 | 0.36178 | 0.0 | 5.14
-Comm | 0.0042093 | 0.0042093 | 0.0042093 | 0.0 | 0.06
-Output | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.01
-Modify | 0.55 | 0.55 | 0.55 | 0.0 | 7.81
-Other | | 0.1739 | | | 2.47
+Pair | 5.8036 | 5.8036 | 5.8036 | 0.0 | 84.19
+Neigh | 0.37434 | 0.37434 | 0.37434 | 0.0 | 5.43
+Comm | 0.004128 | 0.004128 | 0.004128 | 0.0 | 0.06
+Output | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.01
+Modify | 0.53619 | 0.53619 | 0.53619 | 0.0 | 7.78
+Other | | 0.1744 | | | 2.53
Nlocal: 8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -150,4 +150,4 @@ Total # of neighbors = 71389
Ave neighs/atom = 8.76907
Neighbor list builds = 100
Dangerous builds = 0
-Total wall time: 0:00:07
+Total wall time: 0:00:06
diff --git a/examples/crack/log.15Feb16.crack.g++.4 b/examples/crack/log.5Oct16.crack.g++.4
similarity index 90%
rename from examples/crack/log.15Feb16.crack.g++.4
rename to examples/crack/log.5Oct16.crack.g++.4
index eaae19666a92fef387079316f56ccf17aa74d8e5..00fb8d3e49d654a25cf0dfcb4c222e27e0830941 100644
--- a/examples/crack/log.15Feb16.crack.g++.4
+++ b/examples/crack/log.5Oct16.crack.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d LJ crack simulation
dimension 2
@@ -76,7 +76,7 @@ fix 2 boundary setforce NULL 0.0 0.0
timestep 0.003
thermo 200
thermo_modify temp new
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
neigh_modify exclude type 2 3
@@ -124,20 +124,20 @@ Step Temp E_pair E_mol TotEng Press Volume
4600 0.088763719 -3.0446018 0 -2.9624346 -1.027693 9391.6949
4800 0.089467982 -3.0337452 0 -2.950926 -1.0232092 9427.4155
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0174796 9452.031
-Loop time of 1.91894 on 4 procs for 5000 steps with 8141 atoms
+Loop time of 1.97398 on 4 procs for 5000 steps with 8141 atoms
-Performance: 675373.090 tau/day, 2605.606 timesteps/s
+Performance: 656540.037 tau/day, 2532.948 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.4786 | 1.5057 | 1.5343 | 2.0 | 78.47
-Neigh | 0.094529 | 0.099406 | 0.1061 | 1.4 | 5.18
-Comm | 0.071501 | 0.10352 | 0.13214 | 8.6 | 5.39
-Output | 0.00072479 | 0.00076115 | 0.00084186 | 0.2 | 0.04
-Modify | 0.13936 | 0.14058 | 0.14196 | 0.2 | 7.33
-Other | | 0.06895 | | | 3.59
+Pair | 1.4909 | 1.5203 | 1.5671 | 2.3 | 77.02
+Neigh | 0.10125 | 0.10271 | 0.10657 | 0.7 | 5.20
+Comm | 0.076516 | 0.13066 | 0.15771 | 8.8 | 6.62
+Output | 0.00077796 | 0.00082064 | 0.00091672 | 0.2 | 0.04
+Modify | 0.13725 | 0.14082 | 0.14325 | 0.6 | 7.13
+Other | | 0.07865 | | | 3.98
Nlocal: 2035.25 ave 2064 max 2015 min
Histogram: 1 1 0 0 0 1 0 0 0 1
diff --git a/examples/deposit/log.15Feb16.deposit.atom.g++.1 b/examples/deposit/log.5Oct16.deposit.atom.g++.1
similarity index 94%
rename from examples/deposit/log.15Feb16.deposit.atom.g++.1
rename to examples/deposit/log.5Oct16.deposit.atom.g++.1
index d9c3667bd96a0999e47a61015fca50b9d40f93b3..0ce6ac3c9cfbbb2c21d9acc5fc290782a3c6cc85 100644
--- a/examples/deposit/log.15Feb16.deposit.atom.g++.1
+++ b/examples/deposit/log.5Oct16.deposit.atom.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# sample surface deposition script for atoms
units lj
@@ -43,7 +43,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press
thermo 100
thermo_modify temp add
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom
@@ -164,20 +164,20 @@ Step Atoms Temp E_pair TotEng Press
9800 448 0.97167962 -5.185173 -4.8663406 -0.56989109
9900 449 1.0038671 -5.1540302 -4.8220162 -0.56356384
10000 450 0.95642062 -5.2046982 -4.8858913 -0.70500643
-Loop time of 5.66464 on 1 procs for 10000 steps with 450 atoms
+Loop time of 5.63963 on 1 procs for 10000 steps with 450 atoms
-Performance: 762626.084 tau/day, 1765.338 timesteps/s
+Performance: 766007.688 tau/day, 1773.166 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.2197 | 3.2197 | 3.2197 | 0.0 | 56.84
-Neigh | 2.1683 | 2.1683 | 2.1683 | 0.0 | 38.28
-Comm | 0.11987 | 0.11987 | 0.11987 | 0.0 | 2.12
-Output | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02
-Modify | 0.11944 | 0.11944 | 0.11944 | 0.0 | 2.11
-Other | | 0.03653 | | | 0.64
+Pair | 3.1973 | 3.1973 | 3.1973 | 0.0 | 56.69
+Neigh | 2.1646 | 2.1646 | 2.1646 | 0.0 | 38.38
+Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 2.11
+Output | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.01
+Modify | 0.11702 | 0.11702 | 0.11702 | 0.0 | 2.07
+Other | | 0.04063 | | | 0.72
Nlocal: 450 ave 450 max 450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/deposit/log.15Feb16.deposit.atom.g++.4 b/examples/deposit/log.5Oct16.deposit.atom.g++.4
similarity index 94%
rename from examples/deposit/log.15Feb16.deposit.atom.g++.4
rename to examples/deposit/log.5Oct16.deposit.atom.g++.4
index 9021c55effeea67aed467b1d5acae940d6a04b48..34b855f2edbb81708fae7dadc5dd5163b1e87ec3 100644
--- a/examples/deposit/log.15Feb16.deposit.atom.g++.4
+++ b/examples/deposit/log.5Oct16.deposit.atom.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# sample surface deposition script for atoms
units lj
@@ -43,7 +43,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press
thermo 100
thermo_modify temp add
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom
@@ -164,20 +164,20 @@ Step Atoms Temp E_pair TotEng Press
9800 448 1.187781 -5.1672598 -4.7775192 -0.55482592
9900 449 0.99538785 -5.1593424 -4.8301329 -0.5886329
10000 450 0.95030539 -5.1408028 -4.8240344 -0.4992403
-Loop time of 4.67299 on 4 procs for 10000 steps with 450 atoms
+Loop time of 4.38653 on 4 procs for 10000 steps with 450 atoms
-Performance: 924461.293 tau/day, 2139.957 timesteps/s
-98.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 984832.436 tau/day, 2279.705 timesteps/s
+98.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0024376 | 0.84903 | 2.165 | 97.5 | 18.17
-Neigh | 0.0053134 | 0.57645 | 1.783 | 95.1 | 12.34
-Comm | 0.54729 | 2.3753 | 4.0958 | 83.6 | 50.83
-Output | 0.0022168 | 0.00986 | 0.028065 | 10.7 | 0.21
-Modify | 0.0059755 | 0.037876 | 0.085638 | 16.4 | 0.81
-Other | | 0.8245 | | | 17.64
+Pair | 0.0022979 | 0.81396 | 2.0831 | 95.7 | 18.56
+Neigh | 0.0083807 | 0.57856 | 1.7676 | 93.7 | 13.19
+Comm | 0.3792 | 2.1868 | 3.8575 | 85.0 | 49.85
+Output | 0.001919 | 0.008881 | 0.025856 | 10.5 | 0.20
+Modify | 0.0053477 | 0.035994 | 0.08146 | 16.2 | 0.82
+Other | | 0.7623 | | | 17.38
Nlocal: 112.5 ave 250 max 9 min
Histogram: 2 0 0 0 0 0 1 0 0 1
diff --git a/examples/deposit/log.15Feb16.deposit.molecule.g++.1 b/examples/deposit/log.5Oct16.deposit.molecule.g++.1
similarity index 94%
rename from examples/deposit/log.15Feb16.deposit.molecule.g++.1
rename to examples/deposit/log.5Oct16.deposit.molecule.g++.1
index 2a549c554c5979d99ba9b263316d1362b7e75443..3c8aa85d9299b1384176e3027fb743ad7d65604f 100644
--- a/examples/deposit/log.15Feb16.deposit.molecule.g++.1
+++ b/examples/deposit/log.5Oct16.deposit.molecule.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# sample surface deposition script for molecules
units lj
@@ -53,7 +53,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press
thermo 100
thermo_modify temp add lost/bond ignore lost warn
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom
@@ -174,21 +174,21 @@ Step Atoms Temp E_pair TotEng Press
9800 546 0.26835398 -7.2214231 -6.8757262 -0.86029096
9900 548 0.31676744 -7.264604 -6.884266 -0.74053962
10000 550 0.31368419 -7.2759575 -6.8979611 -0.76153366
-Loop time of 6.58981 on 1 procs for 10000 steps with 550 atoms
+Loop time of 6.51779 on 1 procs for 10000 steps with 550 atoms
-Performance: 655557.606 tau/day, 1517.494 timesteps/s
+Performance: 662801.655 tau/day, 1534.263 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 4.1313 | 4.1313 | 4.1313 | 0.0 | 62.69
-Bond | 0.01234 | 0.01234 | 0.01234 | 0.0 | 0.19
-Neigh | 2.1423 | 2.1423 | 2.1423 | 0.0 | 32.51
-Comm | 0.13504 | 0.13504 | 0.13504 | 0.0 | 2.05
-Output | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.02
-Modify | 0.12665 | 0.12665 | 0.12665 | 0.0 | 1.92
-Other | | 0.0411 | | | 0.62
+Pair | 4.0744 | 4.0744 | 4.0744 | 0.0 | 62.51
+Bond | 0.01209 | 0.01209 | 0.01209 | 0.0 | 0.19
+Neigh | 2.1316 | 2.1316 | 2.1316 | 0.0 | 32.70
+Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 2.04
+Output | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01
+Modify | 0.12403 | 0.12403 | 0.12403 | 0.0 | 1.90
+Other | | 0.04216 | | | 0.65
Nlocal: 550 ave 550 max 550 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/deposit/log.15Feb16.deposit.molecule.g++.4 b/examples/deposit/log.5Oct16.deposit.molecule.g++.4
similarity index 93%
rename from examples/deposit/log.15Feb16.deposit.molecule.g++.4
rename to examples/deposit/log.5Oct16.deposit.molecule.g++.4
index b54adec62d26982d470ff9cb89cdf06c22946820..c2affc26e353d9910e94cea1524757a470514e08 100644
--- a/examples/deposit/log.15Feb16.deposit.molecule.g++.4
+++ b/examples/deposit/log.5Oct16.deposit.molecule.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# sample surface deposition script for molecules
units lj
@@ -53,7 +53,7 @@ fix 5 addatoms wall/reflect zhi EDGE
thermo_style custom step atoms temp epair etotal press
thermo 100
thermo_modify temp add lost/bond ignore lost warn
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom
@@ -174,21 +174,21 @@ Step Atoms Temp E_pair TotEng Press
9800 546 0.28129876 -7.3140275 -6.9098746 -0.82726219
9900 548 0.28891495 -7.3235633 -6.9092268 -0.88128702
10000 550 0.29861445 -7.3507915 -6.9161229 -0.73192335
-Loop time of 5.52188 on 4 procs for 10000 steps with 550 atoms
+Loop time of 5.59197 on 4 procs for 10000 steps with 550 atoms
-Performance: 782342.427 tau/day, 1810.978 timesteps/s
-98.3% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 772536.289 tau/day, 1788.278 timesteps/s
+98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0013716 | 1.0723 | 3.0973 | 122.1 | 19.42
-Bond | 0.0012324 | 0.0039356 | 0.010944 | 6.5 | 0.07
-Neigh | 0.0033538 | 0.5728 | 1.8205 | 98.1 | 10.37
-Comm | 0.44758 | 2.8002 | 5.0381 | 103.8 | 50.71
-Output | 0.0021229 | 0.01519 | 0.050854 | 16.7 | 0.28
-Modify | 0.0069635 | 0.039662 | 0.076857 | 15.8 | 0.72
-Other | | 1.018 | | | 18.43
+Pair | 0.0012441 | 1.0454 | 2.9987 | 119.8 | 18.70
+Bond | 0.0012348 | 0.0039268 | 0.010973 | 6.5 | 0.07
+Neigh | 0.0049584 | 0.57381 | 1.8059 | 96.8 | 10.26
+Comm | 0.62167 | 2.892 | 5.0562 | 98.9 | 51.72
+Output | 0.0021472 | 0.014835 | 0.048822 | 16.2 | 0.27
+Modify | 0.0069871 | 0.038206 | 0.074167 | 15.4 | 0.68
+Other | | 1.024 | | | 18.31
Nlocal: 137.5 ave 299 max 2 min
Histogram: 2 0 0 0 0 0 0 1 0 1
diff --git a/examples/deposit/log.15Feb16.deposit.molecule.shake.g++.1 b/examples/deposit/log.5Oct16.deposit.molecule.shake.g++.1
similarity index 94%
rename from examples/deposit/log.15Feb16.deposit.molecule.shake.g++.1
rename to examples/deposit/log.5Oct16.deposit.molecule.shake.g++.1
index 63dcd59056bf2bee9e9c6232dad9f487ac9a7aea..508aaa9df14f7ea6a0ef75c68814716902f3199b 100644
--- a/examples/deposit/log.15Feb16.deposit.molecule.shake.g++.1
+++ b/examples/deposit/log.5Oct16.deposit.molecule.shake.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# sample surface deposition script for molecules
units lj
@@ -58,7 +58,7 @@ fix 6 all shake 0.0001 20 1000 b 1 mol dimer
thermo_style custom step atoms temp epair etotal press
thermo 100
thermo_modify temp add lost/bond ignore lost warn
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom
@@ -200,21 +200,21 @@ SHAKE stats (type/ave/delta) on step 9000
SHAKE stats (type/ave/delta) on step 10000
1 1 2.44249e-15
10000 550 0.31059632 -6.7463923 -6.6052122 -0.75225652
-Loop time of 6.33784 on 1 procs for 10000 steps with 550 atoms
+Loop time of 6.31791 on 1 procs for 10000 steps with 550 atoms
-Performance: 681620.330 tau/day, 1577.825 timesteps/s
+Performance: 683770.197 tau/day, 1582.801 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.9751 | 3.9751 | 3.9751 | 0.0 | 62.72
-Bond | 0.012007 | 0.012007 | 0.012007 | 0.0 | 0.19
-Neigh | 2.0003 | 2.0003 | 2.0003 | 0.0 | 31.56
-Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 2.08
-Output | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.02
-Modify | 0.17719 | 0.17719 | 0.17719 | 0.0 | 2.80
-Other | | 0.04064 | | | 0.64
+Pair | 3.9451 | 3.9451 | 3.9451 | 0.0 | 62.44
+Bond | 0.012146 | 0.012146 | 0.012146 | 0.0 | 0.19
+Neigh | 2.0103 | 2.0103 | 2.0103 | 0.0 | 31.82
+Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 2.07
+Output | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.01
+Modify | 0.1759 | 0.1759 | 0.1759 | 0.0 | 2.78
+Other | | 0.04281 | | | 0.68
Nlocal: 550 ave 550 max 550 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/deposit/log.15Feb16.deposit.molecule.shake.g++.4 b/examples/deposit/log.5Oct16.deposit.molecule.shake.g++.4
similarity index 94%
rename from examples/deposit/log.15Feb16.deposit.molecule.shake.g++.4
rename to examples/deposit/log.5Oct16.deposit.molecule.shake.g++.4
index fa79c2b20cebe32623fb89b66ef24e9bb776b793..3947e4eec15ca3c90beccb2b2d0bf34439d27508 100644
--- a/examples/deposit/log.15Feb16.deposit.molecule.shake.g++.4
+++ b/examples/deposit/log.5Oct16.deposit.molecule.shake.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# sample surface deposition script for molecules
units lj
@@ -58,7 +58,7 @@ fix 6 all shake 0.0001 20 1000 b 1 mol dimer
thermo_style custom step atoms temp epair etotal press
thermo 100
thermo_modify temp add lost/bond ignore lost warn
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 50 dump.deposit.atom
@@ -200,21 +200,21 @@ SHAKE stats (type/ave/delta) on step 9000
SHAKE stats (type/ave/delta) on step 10000
1 1 2.55351e-15
10000 550 0.30296128 -6.7756768 -6.6379672 -0.84420968
-Loop time of 5.79101 on 4 procs for 10000 steps with 550 atoms
+Loop time of 5.7633 on 4 procs for 10000 steps with 550 atoms
-Performance: 745983.597 tau/day, 1726.814 timesteps/s
+Performance: 749570.876 tau/day, 1735.118 timesteps/s
98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0016487 | 1.0205 | 2.974 | 120.1 | 17.62
-Bond | 0.0012839 | 0.003953 | 0.010697 | 6.2 | 0.07
-Neigh | 0.0035315 | 0.52893 | 1.691 | 94.9 | 9.13
-Comm | 0.57816 | 2.7844 | 4.9123 | 99.7 | 48.08
-Output | 0.0024757 | 0.0037841 | 0.0065219 | 2.7 | 0.07
-Modify | 0.41353 | 1.2632 | 3.4168 | 111.3 | 21.81
-Other | | 0.1862 | | | 3.22
+Pair | 0.0014243 | 1.0038 | 2.9203 | 118.9 | 17.42
+Bond | 0.001431 | 0.004068 | 0.010644 | 6.0 | 0.07
+Neigh | 0.0053701 | 0.53209 | 1.6663 | 92.7 | 9.23
+Comm | 0.60632 | 2.7675 | 4.853 | 97.7 | 48.02
+Output | 0.0026648 | 0.003988 | 0.0067949 | 2.6 | 0.07
+Modify | 0.43492 | 1.2606 | 3.3556 | 108.4 | 21.87
+Other | | 0.1912 | | | 3.32
Nlocal: 137.5 ave 300 max 2 min
Histogram: 2 0 0 0 0 0 0 1 0 1
diff --git a/examples/dipole/log.15Feb16.dipole.g++.1 b/examples/dipole/log.5Oct16.dipole.g++.1
similarity index 86%
rename from examples/dipole/log.15Feb16.dipole.g++.1
rename to examples/dipole/log.5Oct16.dipole.g++.1
index cbda818619a45ecc12e4913807d02d8fa7ad7752..fc620f23fddd9efee24af08b5c534917d39c2077 100644
--- a/examples/dipole/log.15Feb16.dipole.g++.1
+++ b/examples/dipole/log.5Oct16.dipole.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Point dipoles in a 2d box
units lj
@@ -53,7 +53,7 @@ Neighbor list info ...
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 13 13 2
Memory usage per processor = 4.47689 Mbytes
-Step Temp E_pair erot TotEng Press
+Step Temp E_pair c_erot TotEng Press
0 0 -2.1909822 0 -2.1909822 -2.5750971
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
@@ -75,20 +75,20 @@ Step Temp E_pair erot TotEng Press
9000 0.42532413 -2.748856 0.21378021 -2.3256584 0.015079949
9500 0.42237159 -2.7266142 0.20255034 -2.3063545 -0.15538561
10000 0.40758268 -2.778401 0.2746675 -2.3728562 -0.20811978
-Loop time of 1.04484 on 1 procs for 10000 steps with 200 atoms
+Loop time of 1.05484 on 1 procs for 10000 steps with 200 atoms
-Performance: 4134616.221 tau/day, 9570.871 timesteps/s
+Performance: 4095400.088 tau/day, 9480.093 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.87532 | 0.87532 | 0.87532 | 0.0 | 83.78
-Neigh | 0.037165 | 0.037165 | 0.037165 | 0.0 | 3.56
-Comm | 0.034433 | 0.034433 | 0.034433 | 0.0 | 3.30
-Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01
-Modify | 0.083179 | 0.083179 | 0.083179 | 0.0 | 7.96
-Other | | 0.0146 | | | 1.40
+Pair | 0.88325 | 0.88325 | 0.88325 | 0.0 | 83.73
+Neigh | 0.038596 | 0.038596 | 0.038596 | 0.0 | 3.66
+Comm | 0.034257 | 0.034257 | 0.034257 | 0.0 | 3.25
+Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01
+Modify | 0.083041 | 0.083041 | 0.083041 | 0.0 | 7.87
+Other | | 0.01556 | | | 1.48
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/dipole/log.15Feb16.dipole.g++.4 b/examples/dipole/log.5Oct16.dipole.g++.4
similarity index 84%
rename from examples/dipole/log.15Feb16.dipole.g++.4
rename to examples/dipole/log.5Oct16.dipole.g++.4
index 62970b290dc9ac18b090134ca7166a0e3a5ae9a9..b573253fbc8210f8c5390e44edb1dd2a68daa9d9 100644
--- a/examples/dipole/log.15Feb16.dipole.g++.4
+++ b/examples/dipole/log.5Oct16.dipole.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Point dipoles in a 2d box
units lj
@@ -53,7 +53,7 @@ Neighbor list info ...
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 13 13 2
Memory usage per processor = 4.47621 Mbytes
-Step Temp E_pair erot TotEng Press
+Step Temp E_pair c_erot TotEng Press
0 0 -2.1909822 0 -2.1909822 -2.5750971
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
@@ -75,20 +75,20 @@ Step Temp E_pair erot TotEng Press
9000 0.42318631 -2.7600929 0.25229644 -2.3390225 0.36820391
9500 0.42857449 -2.6958592 0.18686752 -2.2694276 0.15379721
10000 0.43323126 -2.71981 0.22185737 -2.2887449 0.038354509
-Loop time of 0.405458 on 4 procs for 10000 steps with 200 atoms
+Loop time of 0.406978 on 4 procs for 10000 steps with 200 atoms
-Performance: 10654618.438 tau/day, 24663.469 timesteps/s
-99.3% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 10614834.981 tau/day, 24571.377 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.17794 | 0.23423 | 0.25599 | 6.7 | 57.77
-Neigh | 0.0083153 | 0.010322 | 0.011204 | 1.2 | 2.55
-Comm | 0.086873 | 0.11001 | 0.17048 | 10.6 | 27.13
-Output | 0.00028467 | 0.00030136 | 0.00034618 | 0.1 | 0.07
-Modify | 0.021868 | 0.024962 | 0.026442 | 1.1 | 6.16
-Other | | 0.02564 | | | 6.32
+Pair | 0.18518 | 0.23558 | 0.25487 | 6.0 | 57.88
+Neigh | 0.0090437 | 0.011033 | 0.011971 | 1.1 | 2.71
+Comm | 0.086857 | 0.10807 | 0.16262 | 9.6 | 26.56
+Output | 0.00029182 | 0.00031263 | 0.00035739 | 0.1 | 0.08
+Modify | 0.022396 | 0.025649 | 0.026865 | 1.2 | 6.30
+Other | | 0.02633 | | | 6.47
Nlocal: 50 ave 53 max 41 min
Histogram: 1 0 0 0 0 0 0 0 0 3
diff --git a/examples/dreiding/log.15Feb16.dreiding.g++.1 b/examples/dreiding/log.5Oct16.dreiding.g++.1
similarity index 91%
rename from examples/dreiding/log.15Feb16.dreiding.g++.1
rename to examples/dreiding/log.5Oct16.dreiding.g++.1
index c7bb42325d193ee9c787417b115617452af95cbc..5208fe7d1c7ccf6a7d148aed354375ace4e7f330 100644
--- a/examples/dreiding/log.15Feb16.dreiding.g++.1
+++ b/examples/dreiding/log.5Oct16.dreiding.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
units real
atom_style full
boundary p p p
@@ -60,6 +60,7 @@ run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
PPPM initialization ...
WARNING: System is not charge neutral, net charge = -0.00064 (../kspace.cpp:297)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.142073
grid = 3 3 3
stencil order = 5
@@ -74,14 +75,14 @@ Neighbor list info ...
master list distance cutoff = 13.5
ghost atom cutoff = 13.5
binsize = 6.75 -> bins = 3 3 3
-Memory usage per processor = 8.70358 Mbytes
+Memory usage per processor = 9.19186 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000
PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880
E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
-E_coul = 597.219740 E_long = -361.164864 E_hbond = -69.322152
-C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335
-Loop time of 1.90735e-06 on 1 procs for 0 steps with 384 atoms
+E_coul = 597.219740 E_long = -361.164864 v_E_hbond = -69.322152
+v_C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -95,7 +96,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/dreiding/log.15Feb16.dreiding.g++.4 b/examples/dreiding/log.5Oct16.dreiding.g++.4
similarity index 91%
rename from examples/dreiding/log.15Feb16.dreiding.g++.4
rename to examples/dreiding/log.5Oct16.dreiding.g++.4
index 2b04cf91fdc4c2c9f1b1f30980d3f092a37f70b9..551b8cbb1b305555aea137ea426b885f1fe3feea 100644
--- a/examples/dreiding/log.15Feb16.dreiding.g++.4
+++ b/examples/dreiding/log.5Oct16.dreiding.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
units real
atom_style full
boundary p p p
@@ -60,6 +60,7 @@ run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
PPPM initialization ...
WARNING: System is not charge neutral, net charge = -0.00064 (../kspace.cpp:297)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.142073
grid = 3 3 3
stencil order = 5
@@ -74,14 +75,14 @@ Neighbor list info ...
master list distance cutoff = 13.5
ghost atom cutoff = 13.5
binsize = 6.75 -> bins = 3 3 3
-Memory usage per processor = 8.55822 Mbytes
+Memory usage per processor = 9.05502 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000
PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880
E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
-E_coul = 597.219740 E_long = -361.164864 E_hbond = -69.322152
-C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335
-Loop time of 3.33786e-06 on 4 procs for 0 steps with 384 atoms
+E_coul = 597.219740 E_long = -361.164864 v_E_hbond = -69.322152
+v_C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335
+Loop time of 4.52995e-06 on 4 procs for 0 steps with 384 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -95,7 +96,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 3.338e-06 | | |100.00
+Other | | 4.53e-06 | | |100.00
Nlocal: 96 ave 104 max 87 min
Histogram: 1 1 0 0 0 0 0 0 0 2
diff --git a/examples/eim/log.15Feb16.eim.g++.1 b/examples/eim/log.5Oct16.eim.g++.1
similarity index 80%
rename from examples/eim/log.15Feb16.eim.g++.1
rename to examples/eim/log.5Oct16.eim.g++.1
index f9e821679606bd61b821946f08507ef515cba0f0..7963101f8e29b8a7e8c8e11ce4318219d99b2ba8 100644
--- a/examples/eim/log.15Feb16.eim.g++.1
+++ b/examples/eim/log.5Oct16.eim.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# NaCl test problem for embedded atom method (EIM) potential
units metal
@@ -46,7 +46,7 @@ Neighbor list info ...
master list distance cutoff = 7.906
ghost atom cutoff = 7.906
binsize = 3.953 -> bins = 10 10 10
-Memory usage per processor = 2.33063 Mbytes
+Memory usage per processor = 2.76959 Mbytes
Step PotEng Pxx Pyy Pzz Temp
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
50 -5773.8661 889.73924 898.43321 703.5365 891.68472
@@ -59,20 +59,20 @@ Step PotEng Pxx Pyy Pzz Temp
400 -5743.6862 173.43552 288.02324 107.96614 840.48912
450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176
500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129
-Loop time of 5.98 on 1 procs for 500 steps with 2000 atoms
+Loop time of 5.86191 on 1 procs for 500 steps with 2000 atoms
-Performance: 7.224 ns/day, 3.322 hours/ns, 83.612 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 7.370 ns/day, 3.257 hours/ns, 85.296 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 5.5037 | 5.5037 | 5.5037 | 0.0 | 92.04
-Neigh | 0.38962 | 0.38962 | 0.38962 | 0.0 | 6.52
-Comm | 0.01958 | 0.01958 | 0.01958 | 0.0 | 0.33
-Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01
-Modify | 0.058852 | 0.058852 | 0.058852 | 0.0 | 0.98
-Other | | 0.007943 | | | 0.13
+Pair | 5.4001 | 5.4001 | 5.4001 | 0.0 | 92.12
+Neigh | 0.37572 | 0.37572 | 0.37572 | 0.0 | 6.41
+Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 0.33
+Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00
+Modify | 0.057656 | 0.057656 | 0.057656 | 0.0 | 0.98
+Other | | 0.008926 | | | 0.15
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -85,4 +85,4 @@ Total # of neighbors = 99537
Ave neighs/atom = 49.7685
Neighbor list builds = 89
Dangerous builds = 10
-Total wall time: 0:00:06
+Total wall time: 0:00:05
diff --git a/examples/eim/log.15Feb16.eim.g++.4 b/examples/eim/log.5Oct16.eim.g++.4
similarity index 80%
rename from examples/eim/log.15Feb16.eim.g++.4
rename to examples/eim/log.5Oct16.eim.g++.4
index 7586427a7df9fe7645cb9ee413a73be714576c9d..57713509e28895aa050a701f8b0c68e510992df7 100644
--- a/examples/eim/log.15Feb16.eim.g++.4
+++ b/examples/eim/log.5Oct16.eim.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# NaCl test problem for embedded atom method (EIM) potential
units metal
@@ -46,7 +46,7 @@ Neighbor list info ...
master list distance cutoff = 7.906
ghost atom cutoff = 7.906
binsize = 3.953 -> bins = 10 10 10
-Memory usage per processor = 2.21734 Mbytes
+Memory usage per processor = 2.70056 Mbytes
Step PotEng Pxx Pyy Pzz Temp
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
50 -5773.8661 889.73924 898.43321 703.5365 891.68472
@@ -59,20 +59,20 @@ Step PotEng Pxx Pyy Pzz Temp
400 -5743.6862 173.43552 288.02324 107.96614 840.48912
450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176
500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129
-Loop time of 1.57729 on 4 procs for 500 steps with 2000 atoms
+Loop time of 1.56761 on 4 procs for 500 steps with 2000 atoms
-Performance: 27.389 ns/day, 0.876 hours/ns, 316.999 timesteps/s
-99.7% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 27.558 ns/day, 0.871 hours/ns, 318.957 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.3994 | 1.4083 | 1.4269 | 0.9 | 89.29
-Neigh | 0.096567 | 0.096771 | 0.097035 | 0.1 | 6.14
-Comm | 0.02714 | 0.045477 | 0.054307 | 5.0 | 2.88
-Output | 0.00022769 | 0.0002473 | 0.00029278 | 0.2 | 0.02
-Modify | 0.021543 | 0.021803 | 0.022018 | 0.1 | 1.38
-Other | | 0.004696 | | | 0.30
+Pair | 1.3749 | 1.3896 | 1.4073 | 1.1 | 88.65
+Neigh | 0.093211 | 0.094616 | 0.096788 | 0.5 | 6.04
+Comm | 0.034484 | 0.05451 | 0.070809 | 6.2 | 3.48
+Output | 0.00025511 | 0.00026953 | 0.00029612 | 0.1 | 0.02
+Modify | 0.023773 | 0.023898 | 0.024043 | 0.1 | 1.52
+Other | | 0.004684 | | | 0.30
Nlocal: 500 ave 501 max 498 min
Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/ellipse/log.15Feb16.ellipse.gayberne.g++.1 b/examples/ellipse/log.5Oct16.ellipse.gayberne.g++.1
similarity index 85%
rename from examples/ellipse/log.15Feb16.ellipse.gayberne.g++.1
rename to examples/ellipse/log.5Oct16.ellipse.gayberne.g++.1
index 194175b2d8f610079cb5133541b7ce0927bb9519..ad23b08f43d463630cb2442b9f753c3d61eb1e3e 100644
--- a/examples/ellipse/log.15Feb16.ellipse.gayberne.g++.1
+++ b/examples/ellipse/log.5Oct16.ellipse.gayberne.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# GayBerne ellipsoids in LJ background fluid
units lj
@@ -75,7 +75,7 @@ Neighbor list info ...
ghost atom cutoff = 4.8
binsize = 2.4 -> bins = 59 59 3
Memory usage per processor = 4.17878 Mbytes
-Step rot E_pair TotEng Press Volume
+Step c_rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298
@@ -97,20 +97,20 @@ Step rot E_pair TotEng Press Volume
1800 2.0861201 -3.2382735 -1.1460071 0.6058924 1161.1051
1900 1.9976529 -3.2494581 -1.2698889 0.69257341 1151.4372
2000 1.9791754 -3.3850065 -1.3653244 0.88473341 1121.7026
-Loop time of 1.034 on 1 procs for 2000 steps with 400 atoms
+Loop time of 1.01022 on 1 procs for 2000 steps with 400 atoms
-Performance: 334235.078 tau/day, 1934.231 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 342102.068 tau/day, 1979.757 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.82535 | 0.82535 | 0.82535 | 0.0 | 79.82
-Neigh | 0.01368 | 0.01368 | 0.01368 | 0.0 | 1.32
-Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 1.08
-Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.03
-Modify | 0.17955 | 0.17955 | 0.17955 | 0.0 | 17.36
-Other | | 0.003941 | | | 0.38
+Pair | 0.80465 | 0.80465 | 0.80465 | 0.0 | 79.65
+Neigh | 0.014326 | 0.014326 | 0.014326 | 0.0 | 1.42
+Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 1.11
+Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.03
+Modify | 0.17561 | 0.17561 | 0.17561 | 0.0 | 17.38
+Other | | 0.004126 | | | 0.41
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -131,7 +131,7 @@ fix 1 all nve/asphere
run 2000
Memory usage per processor = 4.18892 Mbytes
-Step rot E_pair TotEng Press Volume
+Step c_rot E_pair TotEng Press Volume
2000 1.9791754 -3.3850065 -1.3653244 0.88473341 1121.7026
2100 2.0067383 -3.4164295 -1.402453 0.63163512 1121.7026
2200 2.0298976 -3.4415998 -1.4231421 0.91861985 1121.7026
@@ -153,20 +153,20 @@ Step rot E_pair TotEng Press Volume
3800 1.877321 -3.2796045 -1.4050964 0.67335591 1121.7026
3900 1.9250447 -3.3313033 -1.3872185 0.64573122 1121.7026
4000 1.8574113 -3.2592142 -1.3807543 0.46117918 1121.7026
-Loop time of 1.15469 on 1 procs for 2000 steps with 400 atoms
+Loop time of 1.13656 on 1 procs for 2000 steps with 400 atoms
-Performance: 299301.907 tau/day, 1732.071 timesteps/s
+Performance: 304074.636 tau/day, 1759.691 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 88.77
-Neigh | 0.0063124 | 0.0063124 | 0.0063124 | 0.0 | 0.55
-Comm | 0.011792 | 0.011792 | 0.011792 | 0.0 | 1.02
-Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.03
-Modify | 0.10537 | 0.10537 | 0.10537 | 0.0 | 9.13
-Other | | 0.005782 | | | 0.50
+Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 88.65
+Neigh | 0.0065663 | 0.0065663 | 0.0065663 | 0.0 | 0.58
+Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 1.02
+Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.03
+Modify | 0.10463 | 0.10463 | 0.10463 | 0.0 | 9.21
+Other | | 0.00581 | | | 0.51
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/ellipse/log.15Feb16.ellipse.gayberne.g++.4 b/examples/ellipse/log.5Oct16.ellipse.gayberne.g++.4
similarity index 84%
rename from examples/ellipse/log.15Feb16.ellipse.gayberne.g++.4
rename to examples/ellipse/log.5Oct16.ellipse.gayberne.g++.4
index 2a1babaefc0f28239a7d3f1296740340e22b2443..7217a863d31f13b58909eef8f4b04ded0eef134d 100644
--- a/examples/ellipse/log.15Feb16.ellipse.gayberne.g++.4
+++ b/examples/ellipse/log.5Oct16.ellipse.gayberne.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# GayBerne ellipsoids in LJ background fluid
units lj
@@ -75,7 +75,7 @@ Neighbor list info ...
ghost atom cutoff = 4.8
binsize = 2.4 -> bins = 59 59 3
Memory usage per processor = 4.16784 Mbytes
-Step rot E_pair TotEng Press Volume
+Step c_rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298
@@ -97,20 +97,20 @@ Step rot E_pair TotEng Press Volume
1800 2.0861201 -3.2382735 -1.1460071 0.6058924 1161.1051
1900 1.9976529 -3.2494581 -1.2698889 0.69257341 1151.4372
2000 1.9791754 -3.3850065 -1.3653244 0.88473343 1121.7026
-Loop time of 0.513848 on 4 procs for 2000 steps with 400 atoms
+Loop time of 0.348825 on 4 procs for 2000 steps with 400 atoms
-Performance: 672572.269 tau/day, 3892.201 timesteps/s
-88.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 990754.062 tau/day, 5733.530 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.19352 | 0.21426 | 0.23184 | 3.0 | 41.70
-Neigh | 0.0034561 | 0.0036583 | 0.0038161 | 0.3 | 0.71
-Comm | 0.10711 | 0.12693 | 0.14494 | 4.6 | 24.70
-Output | 0.0016916 | 0.0017142 | 0.0017467 | 0.1 | 0.33
-Modify | 0.14238 | 0.15759 | 0.16878 | 2.4 | 30.67
-Other | | 0.009694 | | | 1.89
+Pair | 0.18317 | 0.20567 | 0.22597 | 3.3 | 58.96
+Neigh | 0.0036285 | 0.0038322 | 0.0039773 | 0.2 | 1.10
+Comm | 0.043543 | 0.06339 | 0.085499 | 5.9 | 18.17
+Output | 0.00044894 | 0.00046825 | 0.00051665 | 0.1 | 0.13
+Modify | 0.069605 | 0.070677 | 0.071795 | 0.3 | 20.26
+Other | | 0.004791 | | | 1.37
Nlocal: 100 ave 113 max 85 min
Histogram: 1 0 0 1 0 0 0 1 0 1
@@ -131,7 +131,7 @@ fix 1 all nve/asphere
run 2000
Memory usage per processor = 4.16867 Mbytes
-Step rot E_pair TotEng Press Volume
+Step c_rot E_pair TotEng Press Volume
2000 1.9791754 -3.3850065 -1.3653244 0.88473343 1121.7026
2100 2.0067383 -3.4164295 -1.402453 0.63163513 1121.7026
2200 2.0298976 -3.4415998 -1.4231421 0.91861985 1121.7026
@@ -153,20 +153,20 @@ Step rot E_pair TotEng Press Volume
3800 1.9278078 -3.3300748 -1.3999307 0.48904879 1121.7026
3900 1.888321 -3.2896024 -1.3848249 0.49521159 1121.7026
4000 1.8372182 -3.2347372 -1.4091759 0.61895915 1121.7026
-Loop time of 0.373834 on 4 procs for 2000 steps with 400 atoms
+Loop time of 0.380732 on 4 procs for 2000 steps with 400 atoms
-Performance: 924475.349 tau/day, 5349.973 timesteps/s
-99.7% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 907726.114 tau/day, 5253.045 timesteps/s
+98.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.25404 | 0.26703 | 0.29737 | 3.4 | 71.43
-Neigh | 0.0014787 | 0.0016722 | 0.0018535 | 0.3 | 0.45
-Comm | 0.036186 | 0.068545 | 0.082895 | 7.2 | 18.34
-Output | 0.00050688 | 0.00052452 | 0.00055194 | 0.1 | 0.14
-Modify | 0.025374 | 0.027727 | 0.030269 | 1.1 | 7.42
-Other | | 0.008336 | | | 2.23
+Pair | 0.24119 | 0.25802 | 0.28318 | 3.0 | 67.77
+Neigh | 0.001538 | 0.0017161 | 0.0018811 | 0.3 | 0.45
+Comm | 0.055332 | 0.081399 | 0.098741 | 5.6 | 21.38
+Output | 0.0005157 | 0.00053984 | 0.00058794 | 0.1 | 0.14
+Modify | 0.026189 | 0.027282 | 0.029091 | 0.7 | 7.17
+Other | | 0.01177 | | | 3.09
Nlocal: 100 ave 106 max 92 min
Histogram: 1 0 0 0 0 1 0 1 0 1
diff --git a/examples/ellipse/log.15Feb16.ellipse.resquared.g++.1 b/examples/ellipse/log.5Oct16.ellipse.resquared.g++.1
similarity index 84%
rename from examples/ellipse/log.15Feb16.ellipse.resquared.g++.1
rename to examples/ellipse/log.5Oct16.ellipse.resquared.g++.1
index 6aaac2250741b9273101205ba184a5e791681af2..51028b326e1ef9ef96f79cb4c9571355edaf36a7 100644
--- a/examples/ellipse/log.15Feb16.ellipse.resquared.g++.1
+++ b/examples/ellipse/log.5Oct16.ellipse.resquared.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# RESquared ellipsoids in LJ background fluid
units lj
@@ -75,7 +75,7 @@ Neighbor list info ...
ghost atom cutoff = 4.8
binsize = 2.4 -> bins = 59 59 3
Memory usage per processor = 4.17878 Mbytes
-Step rot E_pair TotEng Press Volume
+Step c_rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298
@@ -97,20 +97,20 @@ Step rot E_pair TotEng Press Volume
1800 1.7966767 0.28338104 2.0779465 1.4326114 2152.4099
1900 1.9682759 0.2168566 2.1183362 1.3383729 1806.7221
2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587
-Loop time of 1.79538 on 1 procs for 2000 steps with 400 atoms
+Loop time of 1.69003 on 1 procs for 2000 steps with 400 atoms
-Performance: 192494.490 tau/day, 1113.973 timesteps/s
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 204492.823 tau/day, 1183.408 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.582 | 1.582 | 1.582 | 0.0 | 88.12
-Neigh | 0.013545 | 0.013545 | 0.013545 | 0.0 | 0.75
-Comm | 0.0087712 | 0.0087712 | 0.0087712 | 0.0 | 0.49
-Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.02
-Modify | 0.18736 | 0.18736 | 0.18736 | 0.0 | 10.44
-Other | | 0.003359 | | | 0.19
+Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 87.73
+Neigh | 0.014216 | 0.014216 | 0.014216 | 0.0 | 0.84
+Comm | 0.0084538 | 0.0084538 | 0.0084538 | 0.0 | 0.50
+Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.02
+Modify | 0.18062 | 0.18062 | 0.18062 | 0.0 | 10.69
+Other | | 0.003745 | | | 0.22
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -131,7 +131,7 @@ fix 1 all nve/asphere
run 2000
Memory usage per processor = 4.18079 Mbytes
-Step rot E_pair TotEng Press Volume
+Step c_rot E_pair TotEng Press Volume
2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587
2100 1.978918 0.16562152 2.1632874 1.3092233 1654.9587
2200 1.9820406 0.16230289 2.1750657 1.2612976 1654.9587
@@ -153,20 +153,20 @@ Step rot E_pair TotEng Press Volume
3800 1.9129619 0.23512654 2.1445946 1.5657403 1654.9587
3900 1.9868018 0.15725404 2.1658135 1.2582197 1654.9587
4000 2.0058784 0.13726837 2.1534352 1.1351359 1654.9587
-Loop time of 3.05676 on 1 procs for 2000 steps with 400 atoms
+Loop time of 2.86686 on 1 procs for 2000 steps with 400 atoms
-Performance: 113061.044 tau/day, 654.288 timesteps/s
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 120550.133 tau/day, 697.628 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.9201 | 2.9201 | 2.9201 | 0.0 | 95.53
-Neigh | 0.0051684 | 0.0051684 | 0.0051684 | 0.0 | 0.17
-Comm | 0.011668 | 0.011668 | 0.011668 | 0.0 | 0.38
-Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.01
-Modify | 0.1134 | 0.1134 | 0.1134 | 0.0 | 3.71
-Other | | 0.00608 | | | 0.20
+Pair | 2.7349 | 2.7349 | 2.7349 | 0.0 | 95.40
+Neigh | 0.0052247 | 0.0052247 | 0.0052247 | 0.0 | 0.18
+Comm | 0.011207 | 0.011207 | 0.011207 | 0.0 | 0.39
+Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01
+Modify | 0.10925 | 0.10925 | 0.10925 | 0.0 | 3.81
+Other | | 0.005949 | | | 0.21
Nlocal: 400 ave 400 max 400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/ellipse/log.15Feb16.ellipse.resquared.g++.4 b/examples/ellipse/log.5Oct16.ellipse.resquared.g++.4
similarity index 85%
rename from examples/ellipse/log.15Feb16.ellipse.resquared.g++.4
rename to examples/ellipse/log.5Oct16.ellipse.resquared.g++.4
index 49e3cda65f83516fb36ca63b5c47eeedf7ac2d4c..fa93b41fa3143c92d56d264cc0438aae5fb242bd 100644
--- a/examples/ellipse/log.15Feb16.ellipse.resquared.g++.4
+++ b/examples/ellipse/log.5Oct16.ellipse.resquared.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# RESquared ellipsoids in LJ background fluid
units lj
@@ -75,7 +75,7 @@ Neighbor list info ...
ghost atom cutoff = 4.8
binsize = 2.4 -> bins = 59 59 3
Memory usage per processor = 4.16784 Mbytes
-Step rot E_pair TotEng Press Volume
+Step c_rot E_pair TotEng Press Volume
0 2.2718861 0 2.394 0.04788 20000
100 1.7443002 0 1.8380563 0.03576216 20558.672
200 2.2770454 0 2.3994366 0.046545139 20620.298
@@ -97,20 +97,20 @@ Step rot E_pair TotEng Press Volume
1800 1.7966767 0.28338104 2.0779465 1.4326114 2152.4099
1900 1.9682759 0.2168566 2.1183362 1.3383729 1806.7221
2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587
-Loop time of 0.543654 on 4 procs for 2000 steps with 400 atoms
+Loop time of 0.529177 on 4 procs for 2000 steps with 400 atoms
-Performance: 635698.342 tau/day, 3678.810 timesteps/s
+Performance: 653089.670 tau/day, 3779.454 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.38532 | 0.40127 | 0.41984 | 2.3 | 73.81
-Neigh | 0.0035267 | 0.0035982 | 0.0036683 | 0.1 | 0.66
-Comm | 0.039163 | 0.057053 | 0.072538 | 5.9 | 10.49
-Output | 0.00048089 | 0.00050312 | 0.00056362 | 0.2 | 0.09
-Modify | 0.076422 | 0.077282 | 0.078008 | 0.2 | 14.22
-Other | | 0.003945 | | | 0.73
+Pair | 0.36797 | 0.3809 | 0.38796 | 1.2 | 71.98
+Neigh | 0.0037003 | 0.0038002 | 0.0038807 | 0.1 | 0.72
+Comm | 0.057266 | 0.063631 | 0.076821 | 3.1 | 12.02
+Output | 0.00050998 | 0.00052881 | 0.00056648 | 0.1 | 0.10
+Modify | 0.075577 | 0.076514 | 0.078309 | 0.4 | 14.46
+Other | | 0.0038 | | | 0.72
Nlocal: 100 ave 108 max 95 min
Histogram: 1 0 1 1 0 0 0 0 0 1
@@ -131,7 +131,7 @@ fix 1 all nve/asphere
run 2000
Memory usage per processor = 4.16867 Mbytes
-Step rot E_pair TotEng Press Volume
+Step c_rot E_pair TotEng Press Volume
2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587
2100 1.978918 0.16562152 2.1632874 1.3092233 1654.9587
2200 1.9820406 0.16230289 2.1750657 1.2612976 1654.9587
@@ -153,20 +153,20 @@ Step rot E_pair TotEng Press Volume
3800 1.9129623 0.23512612 2.1445951 1.565741 1654.9587
3900 1.9868116 0.15724371 2.1658058 1.2581725 1654.9587
4000 2.0058633 0.13728433 2.1534403 1.1352037 1654.9587
-Loop time of 0.868601 on 4 procs for 2000 steps with 400 atoms
+Loop time of 0.822603 on 4 procs for 2000 steps with 400 atoms
-Performance: 397881.371 tau/day, 2302.554 timesteps/s
-99.6% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 420129.522 tau/day, 2431.305 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.71894 | 0.74023 | 0.79323 | 3.6 | 85.22
-Neigh | 0.0012772 | 0.0013462 | 0.0014431 | 0.2 | 0.15
-Comm | 0.037097 | 0.089266 | 0.10999 | 10.2 | 10.28
-Output | 0.00050378 | 0.00052214 | 0.00055289 | 0.1 | 0.06
-Modify | 0.027847 | 0.028882 | 0.030547 | 0.6 | 3.33
-Other | | 0.008352 | | | 0.96
+Pair | 0.67029 | 0.69125 | 0.73659 | 3.2 | 84.03
+Neigh | 0.0013115 | 0.0014372 | 0.0016122 | 0.3 | 0.17
+Comm | 0.046684 | 0.092118 | 0.1133 | 9.0 | 11.20
+Output | 0.00053906 | 0.00055629 | 0.00059342 | 0.1 | 0.07
+Modify | 0.026623 | 0.027991 | 0.029785 | 0.8 | 3.40
+Other | | 0.009251 | | | 1.12
Nlocal: 100 ave 103 max 96 min
Histogram: 1 0 1 0 0 0 0 0 0 2
diff --git a/examples/flow/log.15Feb16.flow.couette.g++.1 b/examples/flow/log.5Oct16.flow.couette.g++.1
similarity index 88%
rename from examples/flow/log.15Feb16.flow.couette.g++.1
rename to examples/flow/log.5Oct16.flow.couette.g++.1
index b43e8cf64a301a93114727d972401e7a5fb70a7a..a9d3a9929f0b8afdb7988bc8769a57f356e17b3a 100644
--- a/examples/flow/log.15Feb16.flow.couette.g++.1
+++ b/examples/flow/log.5Oct16.flow.couette.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2-d LJ flow simulation
dimension 2
@@ -75,7 +75,7 @@ fix 4 all enforce2d
timestep 0.003
thermo 500
thermo_modify temp mobile
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.flow
@@ -116,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.402333 0 0.30957177 2.4852035 571.54286
9500 0.99889786 -0.46870263 0 0.24241751 2.3763314 571.54286
10000 1 -0.43338695 0 0.27851782 2.405424 571.54286
-Loop time of 0.271851 on 1 procs for 10000 steps with 420 atoms
+Loop time of 0.281614 on 1 procs for 10000 steps with 420 atoms
-Performance: 9534632.580 tau/day, 36784.848 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 9204085.735 tau/day, 35509.590 timesteps/s
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.12448 | 0.12448 | 0.12448 | 0.0 | 45.79
-Neigh | 0.054694 | 0.054694 | 0.054694 | 0.0 | 20.12
-Comm | 0.0075622 | 0.0075622 | 0.0075622 | 0.0 | 2.78
-Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.05
-Modify | 0.067663 | 0.067663 | 0.067663 | 0.0 | 24.89
-Other | | 0.01731 | | | 6.37
+Pair | 0.12437 | 0.12437 | 0.12437 | 0.0 | 44.16
+Neigh | 0.062146 | 0.062146 | 0.062146 | 0.0 | 22.07
+Comm | 0.0076008 | 0.0076008 | 0.0076008 | 0.0 | 2.70
+Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05
+Modify | 0.067444 | 0.067444 | 0.067444 | 0.0 | 23.95
+Other | | 0.01991 | | | 7.07
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/flow/log.15Feb16.flow.couette.g++.4 b/examples/flow/log.5Oct16.flow.couette.g++.4
similarity index 88%
rename from examples/flow/log.15Feb16.flow.couette.g++.4
rename to examples/flow/log.5Oct16.flow.couette.g++.4
index 5f4fab63e9a749906a0f8dc0decaa0bb4e6d3849..84bd03560d690df534670726e1d59c7b1c9cc6c5 100644
--- a/examples/flow/log.15Feb16.flow.couette.g++.4
+++ b/examples/flow/log.5Oct16.flow.couette.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2-d LJ flow simulation
dimension 2
@@ -75,7 +75,7 @@ fix 4 all enforce2d
timestep 0.003
thermo 500
thermo_modify temp mobile
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.flow
@@ -116,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.45171969 0 0.26018507 2.5525861 571.54286
9500 1.0322994 -0.40989898 0 0.32499991 2.6021234 571.54286
10000 1 -0.42489516 0 0.28700961 2.619505 571.54286
-Loop time of 0.131903 on 4 procs for 10000 steps with 420 atoms
+Loop time of 0.134939 on 4 procs for 10000 steps with 420 atoms
-Performance: 19650813.964 tau/day, 75813.325 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 19208643.416 tau/day, 74107.421 timesteps/s
+99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.024203 | 0.030848 | 0.037153 | 3.6 | 23.39
-Neigh | 0.013397 | 0.014826 | 0.016212 | 1.1 | 11.24
-Comm | 0.039776 | 0.04867 | 0.05801 | 3.7 | 36.90
-Output | 0.00026822 | 0.00028723 | 0.00034046 | 0.2 | 0.22
-Modify | 0.018224 | 0.0192 | 0.020054 | 0.6 | 14.56
-Other | | 0.01807 | | | 13.70
+Pair | 0.024453 | 0.030829 | 0.036954 | 3.5 | 22.85
+Neigh | 0.0152 | 0.016832 | 0.018415 | 1.2 | 12.47
+Comm | 0.040894 | 0.049385 | 0.058308 | 3.7 | 36.60
+Output | 0.00027037 | 0.00029039 | 0.0003438 | 0.2 | 0.22
+Modify | 0.017885 | 0.018734 | 0.019774 | 0.6 | 13.88
+Other | | 0.01887 | | | 13.98
Nlocal: 105 ave 113 max 97 min
Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/flow/log.15Feb16.flow.pois.g++.1 b/examples/flow/log.5Oct16.flow.pois.g++.1
similarity index 88%
rename from examples/flow/log.15Feb16.flow.pois.g++.1
rename to examples/flow/log.5Oct16.flow.pois.g++.1
index 5f5feeb055868c823015c107d8c29a210ac80aa7..8a8748f98463b1cec9c8199bfc859a28fc6ef021 100644
--- a/examples/flow/log.15Feb16.flow.pois.g++.1
+++ b/examples/flow/log.5Oct16.flow.pois.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2-d LJ flow simulation
dimension 2
@@ -75,7 +75,7 @@ fix 7 all enforce2d
timestep 0.003
thermo 500
thermo_modify temp mobile
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.flow
@@ -116,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.74461165 0 -0.032706889 2.574656 498.14523
9500 1.2047533 -0.75768848 0 0.09998113 2.4174997 501.8877
10000 1 -0.67361996 0 0.038284798 2.2310948 507.57444
-Loop time of 0.308209 on 1 procs for 10000 steps with 420 atoms
+Loop time of 0.313724 on 1 procs for 10000 steps with 420 atoms
-Performance: 8409879.284 tau/day, 32445.522 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 8262038.165 tau/day, 31875.147 timesteps/s
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.13686 | 0.13686 | 0.13686 | 0.0 | 44.40
-Neigh | 0.030894 | 0.030894 | 0.030894 | 0.0 | 10.02
-Comm | 0.0063944 | 0.0063944 | 0.0063944 | 0.0 | 2.07
-Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.06
-Modify | 0.11606 | 0.11606 | 0.11606 | 0.0 | 37.66
-Other | | 0.01783 | | | 5.79
+Pair | 0.13662 | 0.13662 | 0.13662 | 0.0 | 43.55
+Neigh | 0.034956 | 0.034956 | 0.034956 | 0.0 | 11.14
+Comm | 0.0064242 | 0.0064242 | 0.0064242 | 0.0 | 2.05
+Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.05
+Modify | 0.11616 | 0.11616 | 0.11616 | 0.0 | 37.03
+Other | | 0.01941 | | | 6.19
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/flow/log.15Feb16.flow.pois.g++.4 b/examples/flow/log.5Oct16.flow.pois.g++.4
similarity index 88%
rename from examples/flow/log.15Feb16.flow.pois.g++.4
rename to examples/flow/log.5Oct16.flow.pois.g++.4
index 8aab95573b8a04360bc88617ffb705e347338458..20c3293b824ac48b2b7ca86bba190e1227a687fb 100644
--- a/examples/flow/log.15Feb16.flow.pois.g++.4
+++ b/examples/flow/log.5Oct16.flow.pois.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2-d LJ flow simulation
dimension 2
@@ -75,7 +75,7 @@ fix 7 all enforce2d
timestep 0.003
thermo 500
thermo_modify temp mobile
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.flow
@@ -116,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press Volume
9000 1 -0.8200207 0 -0.10811593 2.6210027 502.60511
9500 1.2167146 -0.77385956 0 0.092325373 2.5938179 500.86068
10000 1 -0.73082779 0 -0.018923029 2.735112 505.69856
-Loop time of 0.196428 on 4 procs for 10000 steps with 420 atoms
+Loop time of 0.225282 on 4 procs for 10000 steps with 420 atoms
-Performance: 13195670.685 tau/day, 50909.223 timesteps/s
-99.3% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 11505578.988 tau/day, 44388.808 timesteps/s
+99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.033267 | 0.034629 | 0.035398 | 0.5 | 17.63
-Neigh | 0.0084751 | 0.0087134 | 0.0089035 | 0.2 | 4.44
-Comm | 0.063612 | 0.066345 | 0.06988 | 0.9 | 33.78
-Output | 0.00033164 | 0.00035477 | 0.00041437 | 0.2 | 0.18
-Modify | 0.056999 | 0.058513 | 0.061231 | 0.7 | 29.79
-Other | | 0.02787 | | | 14.19
+Pair | 0.032012 | 0.033154 | 0.035252 | 0.7 | 14.72
+Neigh | 0.0094411 | 0.0097138 | 0.010069 | 0.2 | 4.31
+Comm | 0.080785 | 0.085431 | 0.088782 | 1.0 | 37.92
+Output | 0.0003736 | 0.00039834 | 0.00046349 | 0.2 | 0.18
+Modify | 0.062812 | 0.064686 | 0.066481 | 0.6 | 28.71
+Other | | 0.0319 | | | 14.16
Nlocal: 105 ave 106 max 103 min
Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/friction/log.15Feb16.friction.g++.1 b/examples/friction/log.5Oct16.friction.g++.1
similarity index 55%
rename from examples/friction/log.15Feb16.friction.g++.1
rename to examples/friction/log.5Oct16.friction.g++.1
index ddf392c29f8ca07a4194d73c8c2c8e647f0e2d2a..27c3d34dcc88ad56c871982b3c3a216ede429b95 100644
--- a/examples/friction/log.15Feb16.friction.g++.1
+++ b/examples/friction/log.5Oct16.friction.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d friction simulation
dimension 2
@@ -94,7 +94,7 @@ fix 4 all enforce2d
timestep 0.0025
thermo 1000
thermo_modify temp new
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.friction
@@ -114,51 +114,51 @@ Neighbor list info ...
binsize = 1.4 -> bins = 41 31 1
Memory usage per processor = 2.47434 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
- 0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333
- 1000 0.1 -3.0915465 0 -3.0503052 0.010015559 2444.9333
- 2000 0.1 -3.0826487 0 -3.0414074 -0.42012889 2444.9333
- 3000 0.089819692 -3.07584 0 -3.0387972 -0.25252108 2444.9333
- 4000 0.098489874 -3.0667093 0 -3.0260907 -0.25506538 2444.9333
- 5000 0.11379986 -3.0557087 0 -3.0087762 -0.080871179 2444.9333
- 6000 0.11269179 -3.04532 0 -2.9988445 -0.33381202 2444.9333
- 7000 0.1 -3.0380599 0 -2.9968186 -0.32423949 2444.9333
- 8000 0.1 -3.0346451 0 -2.9934038 -0.38015467 2444.9333
- 9000 0.1 -3.0328231 0 -2.9915818 -0.43229228 2444.9333
- 10000 0.11715901 -3.0339975 0 -2.9856796 -0.32994136 2444.9333
- 11000 0.11489931 -3.0347978 0 -2.9874118 -0.45189608 2444.9333
- 12000 0.10977417 -3.0396002 0 -2.994328 -0.18902632 2444.9333
- 13000 0.1 -3.0460576 0 -3.0048163 -0.30636366 2444.9333
- 14000 0.10650444 -3.0498066 0 -3.0058827 -0.37168966 2444.9333
- 15000 0.11262528 -3.053675 0 -3.0072269 -0.32295729 2444.9333
- 16000 0.10822084 -3.0524308 0 -3.0077991 -0.25034257 2444.9333
- 17000 0.10833465 -3.0487557 0 -3.0040771 -0.4048054 2444.9333
- 18000 0.11599608 -3.0540506 0 -3.0062123 -0.30721348 2444.9333
- 19000 0.11303674 -3.0521905 0 -3.0055727 -0.29399612 2444.9333
- 20000 0.09925739 -3.0483895 0 -3.0074545 -0.34540139 2444.9333
-Loop time of 5.95865 on 1 procs for 20000 steps with 1724 atoms
-
-Performance: 724995.927 tau/day, 3356.463 timesteps/s
+ 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333
+ 1000 0.1 -3.0915072 0 -3.0502369 0.0099866805 2444.9333
+ 2000 0.1 -3.0826007 0 -3.0413304 -0.41998885 2444.9333
+ 3000 0.08982505 -3.0757908 0 -3.0387197 -0.25244271 2444.9333
+ 4000 0.098727892 -3.0666371 0 -3.0258918 -0.25382683 2444.9333
+ 5000 0.11345478 -3.0506905 0 -3.0038674 -0.029177812 2444.9333
+ 6000 0.11386723 -3.0515296 0 -3.0045363 -0.32135016 2444.9333
+ 7000 0.11555642 -3.0379879 0 -2.9902974 -0.40431666 2444.9333
+ 8000 0.10658282 -3.0364048 0 -2.9924178 -0.45722834 2444.9333
+ 9000 0.11650947 -3.0271611 0 -2.9790773 -0.4588819 2444.9333
+ 10000 0.10575546 -3.0298463 0 -2.9862007 -0.35241095 2444.9333
+ 11000 0.10953331 -3.0352955 0 -2.9900908 -0.4622173 2444.9333
+ 12000 0.11720787 -3.0378371 0 -2.989465 -0.27733023 2444.9333
+ 13000 0.11492573 -3.037974 0 -2.9905438 -0.43259084 2444.9333
+ 14000 0.11125454 -3.0413758 0 -2.9954607 -0.31244429 2444.9333
+ 15000 0.10882772 -3.0406062 0 -2.9956927 -0.30403665 2444.9333
+ 16000 0.1152685 -3.0433936 0 -2.9958219 -0.26659294 2444.9333
+ 17000 0.10840025 -3.0414208 0 -2.9966837 -0.36183887 2444.9333
+ 18000 0.11159326 -3.0416392 0 -2.9955843 -0.22725121 2444.9333
+ 19000 0.11530974 -3.0457005 0 -2.9981118 -0.36488457 2444.9333
+ 20000 0.1131733 -3.0417814 0 -2.9950744 -0.27902539 2444.9333
+Loop time of 5.78572 on 1 procs for 20000 steps with 1724 atoms
+
+Performance: 746665.546 tau/day, 3456.785 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 4.8617 | 4.8617 | 4.8617 | 0.0 | 81.59
-Neigh | 0.33399 | 0.33399 | 0.33399 | 0.0 | 5.61
-Comm | 0.036682 | 0.036682 | 0.036682 | 0.0 | 0.62
-Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.01
-Modify | 0.57978 | 0.57978 | 0.57978 | 0.0 | 9.73
-Other | | 0.1461 | | | 2.45
+Pair | 4.7167 | 4.7167 | 4.7167 | 0.0 | 81.52
+Neigh | 0.30734 | 0.30734 | 0.30734 | 0.0 | 5.31
+Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 0.62
+Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01
+Modify | 0.57194 | 0.57194 | 0.57194 | 0.0 | 9.89
+Other | | 0.1533 | | | 2.65
Nlocal: 1724 ave 1724 max 1724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 145 ave 145 max 145 min
+Nghost: 144 ave 144 max 144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 14387 ave 14387 max 14387 min
+Neighs: 14364 ave 14364 max 14364 min
Histogram: 1 0 0 0 0 0 0 0 0 0
-Total # of neighbors = 14387
-Ave neighs/atom = 8.34513
-Neighbor list builds = 726
+Total # of neighbors = 14364
+Ave neighs/atom = 8.33179
+Neighbor list builds = 714
Dangerous builds = 0
Total wall time: 0:00:05
diff --git a/examples/friction/log.15Feb16.friction.g++.4 b/examples/friction/log.5Oct16.friction.g++.4
similarity index 52%
rename from examples/friction/log.15Feb16.friction.g++.4
rename to examples/friction/log.5Oct16.friction.g++.4
index 224732305f3dc354316da995ec824c4df3730017..7dbecb1bc71a87857b5658dec2fa77a2d25f0c60 100644
--- a/examples/friction/log.15Feb16.friction.g++.4
+++ b/examples/friction/log.5Oct16.friction.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d friction simulation
dimension 2
@@ -94,7 +94,7 @@ fix 4 all enforce2d
timestep 0.0025
thermo 1000
thermo_modify temp new
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 500 dump.friction
@@ -114,51 +114,51 @@ Neighbor list info ...
binsize = 1.4 -> bins = 41 31 1
Memory usage per processor = 2.47775 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
- 0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333
- 1000 0.081958665 -3.0927273 0 -3.0589265 -0.021846131 2444.9333
- 2000 0.082641883 -3.0850764 0 -3.0509938 -0.44960195 2444.9333
- 3000 0.092293442 -3.0748001 0 -3.0367371 -0.25353161 2444.9333
- 4000 0.096012911 -3.0565129 0 -3.0169159 -0.027669541 2444.9333
- 5000 0.1 -3.0465555 0 -3.0053142 -0.099323956 2444.9333
- 6000 0.11642983 -3.0390782 0 -2.991061 -0.21034609 2444.9333
- 7000 0.11597774 -3.0331763 0 -2.9853456 -0.46345898 2444.9333
- 8000 0.11937908 -3.0305561 0 -2.9813227 -0.3077312 2444.9333
- 9000 0.11110633 -3.0274042 0 -2.9815825 -0.52435329 2444.9333
- 10000 0.11593138 -3.0164989 0 -2.9686873 -0.36943466 2444.9333
- 11000 0.11066412 -3.0156369 0 -2.9699976 -0.46759658 2444.9333
- 12000 0.10383247 -3.0199664 0 -2.9771445 -0.27390498 2444.9333
- 13000 0.11288647 -3.027191 0 -2.9806352 -0.38261516 2444.9333
- 14000 0.10587004 -3.0302799 0 -2.9866177 -0.20888958 2444.9333
- 15000 0.11092262 -3.0308702 0 -2.9851243 -0.37310523 2444.9333
- 16000 0.11258624 -3.0421958 0 -2.9957638 -0.27895709 2444.9333
- 17000 0.10980848 -3.0388353 0 -2.9935488 -0.31492687 2444.9333
- 18000 0.11125763 -3.0392991 0 -2.993415 -0.30414022 2444.9333
- 19000 0.11673298 -3.0405242 0 -2.992382 -0.34902574 2444.9333
- 20000 0.11753441 -3.0437232 0 -2.9952505 -0.31244935 2444.9333
-Loop time of 1.96189 on 4 procs for 20000 steps with 1724 atoms
-
-Performance: 2201963.286 tau/day, 10194.274 timesteps/s
-99.3% CPU use with 4 MPI tasks x no OpenMP threads
+ 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333
+ 1000 0.081947197 -3.0926906 0 -3.0588707 -0.021905504 2444.9333
+ 2000 0.082643627 -3.0850391 0 -3.0509318 -0.44951926 2444.9333
+ 3000 0.09228068 -3.0747307 0 -3.0366461 -0.25332113 2444.9333
+ 4000 0.096009906 -3.0564001 0 -3.0167765 -0.026756079 2444.9333
+ 5000 0.11991393 -3.0463606 0 -2.9968718 -0.095571711 2444.9333
+ 6000 0.11344201 -3.0428779 0 -2.9960601 -0.28750906 2444.9333
+ 7000 0.11932053 -3.0297394 0 -2.9804955 -0.44411602 2444.9333
+ 8000 0.11472412 -3.0260173 0 -2.9786703 -0.45505281 2444.9333
+ 9000 0.1153823 -3.0172996 0 -2.969681 -0.54699367 2444.9333
+ 10000 0.1110096 -3.0180324 0 -2.9722184 -0.28712224 2444.9333
+ 11000 0.10553488 -3.0281386 0 -2.984584 -0.40414683 2444.9333
+ 12000 0.10913279 -3.0339553 0 -2.9889159 -0.23876138 2444.9333
+ 13000 0.10791089 -3.036479 0 -2.9919439 -0.4066437 2444.9333
+ 14000 0.11089726 -3.0434547 0 -2.9976871 -0.25931118 2444.9333
+ 15000 0.10791244 -3.0452052 0 -3.0006694 -0.31309363 2444.9333
+ 16000 0.11451836 -3.0490643 0 -3.0018023 -0.28317436 2444.9333
+ 17000 0.10861713 -3.044417 0 -2.9995904 -0.39120148 2444.9333
+ 18000 0.11086121 -3.0462098 0 -3.0004571 -0.19272619 2444.9333
+ 19000 0.11407977 -3.046791 0 -2.99971 -0.29824356 2444.9333
+ 20000 0.11532037 -3.0463959 0 -2.9988028 -0.3435294 2444.9333
+Loop time of 1.90668 on 4 procs for 20000 steps with 1724 atoms
+
+Performance: 2265719.994 tau/day, 10489.444 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.0666 | 1.2376 | 1.4382 | 12.1 | 63.08
-Neigh | 0.072524 | 0.085115 | 0.099557 | 3.4 | 4.34
-Comm | 0.16011 | 0.38337 | 0.56903 | 24.0 | 19.54
-Output | 0.00041413 | 0.00043744 | 0.0005033 | 0.2 | 0.02
-Modify | 0.12679 | 0.14438 | 0.15946 | 3.2 | 7.36
-Other | | 0.111 | | | 5.66
-
-Nlocal: 431 ave 495 max 377 min
-Histogram: 1 0 1 0 0 1 0 0 0 1
-Nghost: 96 ave 125 max 74 min
-Histogram: 1 1 0 0 0 1 0 0 0 1
-Neighs: 3597.75 ave 4233 max 3149 min
-Histogram: 1 1 0 0 0 1 0 0 0 1
-
-Total # of neighbors = 14391
-Ave neighs/atom = 8.34745
-Neighbor list builds = 704
+Pair | 1.0349 | 1.1944 | 1.3574 | 10.5 | 62.64
+Neigh | 0.070767 | 0.082252 | 0.094675 | 3.0 | 4.31
+Comm | 0.19432 | 0.3776 | 0.54764 | 20.4 | 19.80
+Output | 0.00043559 | 0.00045842 | 0.00052333 | 0.2 | 0.02
+Modify | 0.12252 | 0.14002 | 0.15438 | 3.1 | 7.34
+Other | | 0.112 | | | 5.87
+
+Nlocal: 431 ave 479 max 377 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Nghost: 99.25 ave 120 max 81 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Neighs: 3597 ave 4064 max 3146 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 14388
+Ave neighs/atom = 8.34571
+Neighbor list builds = 717
Dangerous builds = 0
Total wall time: 0:00:01
diff --git a/examples/hugoniostat/log.15Feb16.hugoniostat.g++.1 b/examples/hugoniostat/log.5Oct16.hugoniostat.g++.1
similarity index 88%
rename from examples/hugoniostat/log.15Feb16.hugoniostat.g++.1
rename to examples/hugoniostat/log.5Oct16.hugoniostat.g++.1
index e3c3cae9afa4fd2ae929be6888ff7ad46aae766c..4eea651e8ec1cdbb621d12602b7f35c3ed040907 100644
--- a/examples/hugoniostat/log.15Feb16.hugoniostat.g++.1
+++ b/examples/hugoniostat/log.5Oct16.hugoniostat.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# This script reproduces stress trajectories from Fig. 1 in
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
#
@@ -58,9 +58,9 @@ Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz
0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999
100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999
134 0 -6.3344257 -6.3344257 -4.5005818e-13 -4.9677973e-13 -4.9219424e-13 6.9780266 9.8684199 9.8684199
-Loop time of 0.083575 on 1 procs for 134 steps with 1000 atoms
+Loop time of 0.0817621 on 1 procs for 134 steps with 1000 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -74,12 +74,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.068495 | 0.068495 | 0.068495 | 0.0 | 81.96
-Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 1.27
-Comm | 0.0014729 | 0.0014729 | 0.0014729 | 0.0 | 1.76
-Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02
+Pair | 0.066955 | 0.066955 | 0.066955 | 0.0 | 81.89
+Neigh | 0.001004 | 0.001004 | 0.001004 | 0.0 | 1.23
+Comm | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 1.75
+Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0.01253 | | | 14.99
+Other | | 0.01236 | | | 15.11
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/hugoniostat/log.15Feb16.hugoniostat.g++.4 b/examples/hugoniostat/log.5Oct16.hugoniostat.g++.4
similarity index 88%
rename from examples/hugoniostat/log.15Feb16.hugoniostat.g++.4
rename to examples/hugoniostat/log.5Oct16.hugoniostat.g++.4
index 759c2b8c1ab2cc1b09f117a3eb55ee2bf9d3cd91..5125160e47445c13a8460c13b378862cd9811df1 100644
--- a/examples/hugoniostat/log.15Feb16.hugoniostat.g++.4
+++ b/examples/hugoniostat/log.5Oct16.hugoniostat.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# This script reproduces stress trajectories from Fig. 1 in
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
#
@@ -58,9 +58,9 @@ Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz
0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999
100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999
134 0 -6.3344257 -6.3344257 -4.5046204e-13 -4.92206e-13 -4.9610344e-13 6.9780266 9.8684199 9.8684199
-Loop time of 0.0294001 on 4 procs for 134 steps with 1000 atoms
+Loop time of 0.0299768 on 4 procs for 134 steps with 1000 atoms
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+98.4% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -74,12 +74,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.015008 | 0.017768 | 0.020491 | 1.5 | 60.43
-Neigh | 0.00022388 | 0.0002709 | 0.00032783 | 0.2 | 0.92
-Comm | 0.0022066 | 0.0049043 | 0.0076346 | 2.8 | 16.68
-Output | 1.5974e-05 | 1.6928e-05 | 1.9789e-05 | 0.0 | 0.06
+Pair | 0.01485 | 0.017638 | 0.020133 | 1.4 | 58.84
+Neigh | 0.00022697 | 0.00027376 | 0.00033092 | 0.2 | 0.91
+Comm | 0.0026414 | 0.0050641 | 0.0078235 | 2.6 | 16.89
+Output | 1.502e-05 | 1.6749e-05 | 2.0027e-05 | 0.0 | 0.06
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0.00644 | | | 21.91
+Other | | 0.006985 | | | 23.30
Nlocal: 250 ave 305 max 205 min
Histogram: 1 0 0 0 2 0 0 0 0 1
diff --git a/examples/indent/log.15Feb16.indent.g++.1 b/examples/indent/log.5Oct16.indent.g++.1
similarity index 89%
rename from examples/indent/log.15Feb16.indent.g++.1
rename to examples/indent/log.5Oct16.indent.g++.1
index 14327778951ccbcc837c76d77f33fa7737ec7c49..8c718d44b13d3d3ac6996edf91822f9759d4f08b 100644
--- a/examples/indent/log.15Feb16.indent.g++.1
+++ b/examples/indent/log.5Oct16.indent.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d indenter simulation
dimension 2
@@ -57,7 +57,7 @@ fix 5 all enforce2d
thermo 1000
thermo_modify temp new
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 250 dump.indent
@@ -108,20 +108,20 @@ Step Temp E_pair E_mol TotEng Press Volume
28000 0.1183178 -3.0017823 0 -2.9006488 1.3477212 474.08453
29000 0.118332 -2.9855957 0 -2.88445 1.4002777 478.49231
30000 0.11691453 -2.9721091 0 -2.872175 1.6266108 479.0394
-Loop time of 2.46597 on 1 procs for 30000 steps with 420 atoms
+Loop time of 2.36919 on 1 procs for 30000 steps with 420 atoms
-Performance: 3153322.983 tau/day, 12165.598 timesteps/s
+Performance: 3282134.431 tau/day, 12662.556 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.8479 | 1.8479 | 1.8479 | 0.0 | 74.94
-Neigh | 0.078045 | 0.078045 | 0.078045 | 0.0 | 3.16
-Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 1.09
-Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01
-Modify | 0.44704 | 0.44704 | 0.44704 | 0.0 | 18.13
-Other | | 0.06581 | | | 2.67
+Pair | 1.7824 | 1.7824 | 1.7824 | 0.0 | 75.23
+Neigh | 0.073035 | 0.073035 | 0.073035 | 0.0 | 3.08
+Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 0.99
+Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01
+Modify | 0.42744 | 0.42744 | 0.42744 | 0.0 | 18.04
+Other | | 0.06268 | | | 2.65
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -172,20 +172,20 @@ Step Temp E_pair E_mol TotEng Press Volume
58000 0.10703451 -3.04105 0 -2.949561 -0.2673909 482.03847
59000 0.11041464 -3.0439806 0 -2.9496023 -0.17616699 481.33957
60000 0.12014097 -3.05226 0 -2.949568 -0.21176633 481.15213
-Loop time of 2.13712 on 1 procs for 30000 steps with 420 atoms
+Loop time of 2.11008 on 1 procs for 30000 steps with 420 atoms
-Performance: 3638544.822 tau/day, 14037.596 timesteps/s
+Performance: 3685166.663 tau/day, 14217.464 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.7832 | 1.7832 | 1.7832 | 0.0 | 83.44
-Neigh | 0.074649 | 0.074649 | 0.074649 | 0.0 | 3.49
-Comm | 0.02573 | 0.02573 | 0.02573 | 0.0 | 1.20
-Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01
-Modify | 0.19673 | 0.19673 | 0.19673 | 0.0 | 9.21
-Other | | 0.05655 | | | 2.65
+Pair | 1.7612 | 1.7612 | 1.7612 | 0.0 | 83.46
+Neigh | 0.072587 | 0.072587 | 0.072587 | 0.0 | 3.44
+Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 1.13
+Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01
+Modify | 0.19556 | 0.19556 | 0.19556 | 0.0 | 9.27
+Other | | 0.05669 | | | 2.69
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/indent/log.15Feb16.indent.g++.4 b/examples/indent/log.5Oct16.indent.g++.4
similarity index 87%
rename from examples/indent/log.15Feb16.indent.g++.4
rename to examples/indent/log.5Oct16.indent.g++.4
index 7c8543fa8570ac721388fc46fa27860e996da59f..3d96cf618575ee5f3e37c24e9be58c8acd10a2b4 100644
--- a/examples/indent/log.15Feb16.indent.g++.4
+++ b/examples/indent/log.5Oct16.indent.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d indenter simulation
dimension 2
@@ -57,7 +57,7 @@ fix 5 all enforce2d
thermo 1000
thermo_modify temp new
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 250 dump.indent
@@ -108,20 +108,20 @@ Step Temp E_pair E_mol TotEng Press Volume
28000 0.11718062 -2.993818 0 -2.8936565 1.143781 478.94786
29000 0.10922042 -2.9873887 0 -2.8940313 1.6184815 473.13968
30000 0.11475456 -2.9749758 0 -2.876888 1.8682946 472.49357
-Loop time of 1.12298 on 4 procs for 30000 steps with 420 atoms
+Loop time of 1.05783 on 4 procs for 30000 steps with 420 atoms
-Performance: 6924409.691 tau/day, 26714.544 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 7350928.409 tau/day, 28360.063 timesteps/s
+99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.41457 | 0.4817 | 0.52191 | 6.4 | 42.89
-Neigh | 0.017548 | 0.01979 | 0.022012 | 1.5 | 1.76
-Comm | 0.22983 | 0.30219 | 0.38513 | 12.2 | 26.91
-Output | 0.00051403 | 0.00054651 | 0.00063753 | 0.2 | 0.05
-Modify | 0.1947 | 0.2007 | 0.20671 | 1.3 | 17.87
-Other | | 0.1181 | | | 10.51
+Pair | 0.40826 | 0.46628 | 0.5198 | 6.6 | 44.08
+Neigh | 0.017807 | 0.019817 | 0.021682 | 1.1 | 1.87
+Comm | 0.22255 | 0.26884 | 0.31893 | 8.2 | 25.41
+Output | 0.0005722 | 0.00060749 | 0.00070214 | 0.2 | 0.06
+Modify | 0.18744 | 0.19364 | 0.20341 | 1.5 | 18.31
+Other | | 0.1086 | | | 10.27
Nlocal: 105 ave 115 max 90 min
Histogram: 1 0 0 0 1 0 0 0 0 2
@@ -172,20 +172,20 @@ Step Temp E_pair E_mol TotEng Press Volume
58000 0.11858604 -3.0812503 0 -2.9798874 -0.17502776 463.2168
59000 0.11344551 -3.0768536 0 -2.9798847 -0.32382437 465.29204
60000 0.11637998 -3.0793607 0 -2.9798836 -0.45942931 466.04868
-Loop time of 0.939672 on 4 procs for 30000 steps with 420 atoms
+Loop time of 0.87344 on 4 procs for 30000 steps with 420 atoms
-Performance: 8275230.111 tau/day, 31926.042 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 8902734.020 tau/day, 34346.968 timesteps/s
+99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.40284 | 0.47452 | 0.51851 | 6.7 | 50.50
-Neigh | 0.017638 | 0.020592 | 0.023174 | 1.7 | 2.19
-Comm | 0.21243 | 0.28882 | 0.37711 | 12.8 | 30.74
-Output | 0.00049996 | 0.00052589 | 0.00059867 | 0.2 | 0.06
-Modify | 0.052075 | 0.056787 | 0.061078 | 1.7 | 6.04
-Other | | 0.09843 | | | 10.47
+Pair | 0.38824 | 0.45201 | 0.49914 | 6.9 | 51.75
+Neigh | 0.0175 | 0.020234 | 0.022472 | 1.5 | 2.32
+Comm | 0.21322 | 0.26426 | 0.33067 | 10.0 | 30.25
+Output | 0.00049305 | 0.00051773 | 0.00058699 | 0.2 | 0.06
+Modify | 0.04793 | 0.053404 | 0.05745 | 1.8 | 6.11
+Other | | 0.08302 | | | 9.50
Nlocal: 105 ave 112 max 98 min
Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -198,4 +198,4 @@ Total # of neighbors = 3569
Ave neighs/atom = 8.49762
Neighbor list builds = 634
Dangerous builds = 0
-Total wall time: 0:00:02
+Total wall time: 0:00:01
diff --git a/examples/indent/log.15Feb16.indent.min.g++.1 b/examples/indent/log.5Oct16.indent.min.g++.1
similarity index 84%
rename from examples/indent/log.15Feb16.indent.min.g++.1
rename to examples/indent/log.5Oct16.indent.min.g++.1
index 2eee0e8a74c1d88f7238c373e12e571aeeea6ab8..e988892da19ca152f431995707000e93a74e911c 100644
--- a/examples/indent/log.15Feb16.indent.min.g++.1
+++ b/examples/indent/log.5Oct16.indent.min.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d indenter simulation with minimization instead of dynamics
dimension 2
@@ -72,9 +72,9 @@ Step Temp E_pair E_mol TotEng Press Volume
20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033
30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033
35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082
-Loop time of 0.00924516 on 1 procs for 35 steps with 420 atoms
+Loop time of 0.00874686 on 1 procs for 35 steps with 420 atoms
-97.3% CPU use with 1 MPI tasks x no OpenMP threads
+102.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -88,12 +88,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0078757 | 0.0078757 | 0.0078757 | 0.0 | 85.19
-Neigh | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 4.89
-Comm | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.87
-Output | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.28
-Modify | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 1.16
-Other | | 0.0007045 | | | 7.62
+Pair | 0.0074182 | 0.0074182 | 0.0074182 | 0.0 | 84.81
+Neigh | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 4.87
+Comm | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.83
+Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.25
+Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 1.27
+Other | | 0.0006967 | | | 7.96
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -127,9 +127,9 @@ Step Temp E_pair E_mol TotEng Press Volume
100 0 -3.1812307 0 -3.1805381 -0.15305004 434.96379
110 0 -3.1812588 0 -3.1805938 -0.12504604 432.50683
111 0 -3.1812728 0 -3.1805961 -0.12407116 432.50683
-Loop time of 0.0215449 on 1 procs for 76 steps with 420 atoms
+Loop time of 0.02054 on 1 procs for 76 steps with 420 atoms
-102.1% CPU use with 1 MPI tasks x no OpenMP threads
+97.4% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -143,12 +143,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.016444 | 0.016444 | 0.016444 | 0.0 | 76.33
-Neigh | 0.0022733 | 0.0022733 | 0.0022733 | 0.0 | 10.55
-Comm | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.91
-Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.27
-Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 4.49
-Other | | 0.001607 | | | 7.46
+Pair | 0.015534 | 0.015534 | 0.015534 | 0.0 | 75.63
+Neigh | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 10.45
+Comm | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.93
+Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.31
+Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 4.65
+Other | | 0.001651 | | | 8.04
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -179,9 +179,9 @@ Step Temp E_pair E_mol TotEng Press Volume
180 0 -3.1041304 0 -3.0969544 1.3751461 430.37017
190 0 -3.1043441 0 -3.0970791 1.392095 430.37017
193 0 -3.1043345 0 -3.0970891 1.3934777 430.37017
-Loop time of 0.022316 on 1 procs for 82 steps with 420 atoms
+Loop time of 0.0210519 on 1 procs for 82 steps with 420 atoms
-103.1% CPU use with 1 MPI tasks x no OpenMP threads
+104.5% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -195,12 +195,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.017607 | 0.017607 | 0.017607 | 0.0 | 78.90
-Neigh | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 8.12
-Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.72
-Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.26
-Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 4.71
-Other | | 0.001626 | | | 7.29
+Pair | 0.01655 | 0.01655 | 0.01655 | 0.0 | 78.62
+Neigh | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 7.68
+Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.77
+Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.26
+Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 4.87
+Other | | 0.001646 | | | 7.82
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -235,9 +235,9 @@ Step Temp E_pair E_mol TotEng Press Volume
300 0 -3.1107855 0 -3.1043751 1.0663324 470.76888
310 0 -3.1124671 0 -3.1059633 1.0375877 473.02275
316 0 -3.1126981 0 -3.1061297 1.0266662 473.02275
-Loop time of 0.0393021 on 1 procs for 123 steps with 420 atoms
+Loop time of 0.0372601 on 1 procs for 123 steps with 420 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
@@ -251,12 +251,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.030668 | 0.030668 | 0.030668 | 0.0 | 78.03
-Neigh | 0.0037498 | 0.0037498 | 0.0037498 | 0.0 | 9.54
-Comm | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.86
-Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.22
-Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 4.50
-Other | | 0.002692 | | | 6.85
+Pair | 0.028822 | 0.028822 | 0.028822 | 0.0 | 77.35
+Neigh | 0.0035007 | 0.0035007 | 0.0035007 | 0.0 | 9.40
+Comm | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.85
+Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.22
+Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 4.78
+Other | | 0.002757 | | | 7.40
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -294,9 +294,9 @@ Step Temp E_pair E_mol TotEng Press Volume
450 0 -3.0420658 0 -3.0294992 1.6461313 493.96169
460 0 -3.0443144 0 -3.0312966 1.6701433 493.56812
465 0 -3.0444584 0 -3.0313908 1.6713796 493.56812
-Loop time of 0.0470922 on 1 procs for 149 steps with 420 atoms
+Loop time of 0.0447221 on 1 procs for 149 steps with 420 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+96.1% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
@@ -310,12 +310,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.036967 | 0.036967 | 0.036967 | 0.0 | 78.50
-Neigh | 0.004194 | 0.004194 | 0.004194 | 0.0 | 8.91
-Comm | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.80
-Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.23
-Modify | 0.002212 | 0.002212 | 0.002212 | 0.0 | 4.70
-Other | | 0.003238 | | | 6.88
+Pair | 0.034669 | 0.034669 | 0.034669 | 0.0 | 77.52
+Neigh | 0.0041096 | 0.0041096 | 0.0041096 | 0.0 | 9.19
+Comm | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.87
+Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.24
+Modify | 0.0021372 | 0.0021372 | 0.0021372 | 0.0 | 4.78
+Other | | 0.00331 | | | 7.40
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -357,9 +357,9 @@ Step Temp E_pair E_mol TotEng Press Volume
640 0 -3.0778611 0 -3.0710808 1.1946248 520.31492
650 0 -3.0781525 0 -3.0715363 1.2031624 520.31492
651 0 -3.0781525 0 -3.0715363 1.2031624 520.31492
-Loop time of 0.057997 on 1 procs for 186 steps with 420 atoms
+Loop time of 0.055048 on 1 procs for 186 steps with 420 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
@@ -373,12 +373,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.045592 | 0.045592 | 0.045592 | 0.0 | 78.61
-Neigh | 0.0050173 | 0.0050173 | 0.0050173 | 0.0 | 8.65
-Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.90
-Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.25
-Modify | 0.0027096 | 0.0027096 | 0.0027096 | 0.0 | 4.67
-Other | | 0.004013 | | | 6.92
+Pair | 0.042811 | 0.042811 | 0.042811 | 0.0 | 77.77
+Neigh | 0.0048847 | 0.0048847 | 0.0048847 | 0.0 | 8.87
+Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.90
+Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.24
+Modify | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 4.87
+Other | | 0.004047 | | | 7.35
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -415,9 +415,9 @@ Step Temp E_pair E_mol TotEng Press Volume
780 0 -3.065994 0 -3.0566273 1.931796 521.52157
790 0 -3.0675084 0 -3.0577936 1.9283059 520.99202
799 0 -3.0677005 0 -3.057959 1.9288603 520.99202
-Loop time of 0.046221 on 1 procs for 148 steps with 420 atoms
+Loop time of 0.043978 on 1 procs for 148 steps with 420 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
@@ -431,12 +431,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.036542 | 0.036542 | 0.036542 | 0.0 | 79.06
-Neigh | 0.0038009 | 0.0038009 | 0.0038009 | 0.0 | 8.22
-Comm | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.84
-Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.21
-Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 4.75
-Other | | 0.003194 | | | 6.91
+Pair | 0.034369 | 0.034369 | 0.034369 | 0.0 | 78.15
+Neigh | 0.0036526 | 0.0036526 | 0.0036526 | 0.0 | 8.31
+Comm | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.89
+Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.21
+Modify | 0.0021935 | 0.0021935 | 0.0021935 | 0.0 | 4.99
+Other | | 0.00328 | | | 7.46
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/indent/log.15Feb16.indent.min.g++.4 b/examples/indent/log.5Oct16.indent.min.g++.4
similarity index 83%
rename from examples/indent/log.15Feb16.indent.min.g++.4
rename to examples/indent/log.5Oct16.indent.min.g++.4
index a796c93ced88e1b8f9e8820cbe6464bf705442ba..4ea1a37d25bf64ee096178007cda7a80b2a99f5a 100644
--- a/examples/indent/log.15Feb16.indent.min.g++.4
+++ b/examples/indent/log.5Oct16.indent.min.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d indenter simulation with minimization instead of dynamics
dimension 2
@@ -72,9 +72,9 @@ Step Temp E_pair E_mol TotEng Press Volume
20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033
30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033
35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082
-Loop time of 0.00339699 on 4 procs for 35 steps with 420 atoms
+Loop time of 0.00329685 on 4 procs for 35 steps with 420 atoms
-95.7% CPU use with 4 MPI tasks x no OpenMP threads
+75.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -88,12 +88,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0019855 | 0.002022 | 0.0020628 | 0.1 | 59.52
-Neigh | 0.00012016 | 0.00012463 | 0.00012922 | 0.0 | 3.67
-Comm | 0.00034857 | 0.00041682 | 0.00048089 | 0.3 | 12.27
-Output | 3.7909e-05 | 4.0412e-05 | 4.6968e-05 | 0.1 | 1.19
-Modify | 3.2663e-05 | 3.8743e-05 | 4.4823e-05 | 0.1 | 1.14
-Other | | 0.0007544 | | | 22.21
+Pair | 0.0018942 | 0.0019329 | 0.0019758 | 0.1 | 58.63
+Neigh | 0.00011587 | 0.000121 | 0.00012612 | 0.0 | 3.67
+Comm | 0.00034523 | 0.00040966 | 0.00046587 | 0.3 | 12.43
+Output | 4.3869e-05 | 4.667e-05 | 5.2929e-05 | 0.1 | 1.42
+Modify | 2.4796e-05 | 3.7432e-05 | 5.0306e-05 | 0.2 | 1.14
+Other | | 0.0007492 | | | 22.73
Nlocal: 105 ave 111 max 99 min
Histogram: 1 1 0 0 0 0 0 0 1 1
@@ -127,9 +127,9 @@ Step Temp E_pair E_mol TotEng Press Volume
100 0 -3.1812307 0 -3.1805381 -0.15305002 434.96379
110 0 -3.1812588 0 -3.1805938 -0.12504601 432.50683
111 0 -3.1812728 0 -3.1805961 -0.12407115 432.50683
-Loop time of 0.00934356 on 4 procs for 76 steps with 420 atoms
+Loop time of 0.00908947 on 4 procs for 76 steps with 420 atoms
-91.0% CPU use with 4 MPI tasks x no OpenMP threads
+96.2% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -143,12 +143,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0039222 | 0.0042289 | 0.0045605 | 0.5 | 45.26
-Neigh | 0.00056624 | 0.00060999 | 0.00065136 | 0.2 | 6.53
-Comm | 0.0011964 | 0.0017179 | 0.0022454 | 1.1 | 18.39
-Output | 0.00011611 | 0.0001232 | 0.000139 | 0.1 | 1.32
-Modify | 0.00025821 | 0.00028563 | 0.0003078 | 0.1 | 3.06
-Other | | 0.002378 | | | 25.45
+Pair | 0.0037253 | 0.0040306 | 0.0043435 | 0.5 | 44.34
+Neigh | 0.00058532 | 0.00061685 | 0.00064421 | 0.1 | 6.79
+Comm | 0.0012383 | 0.0015994 | 0.0019143 | 0.8 | 17.60
+Output | 0.00012493 | 0.0001325 | 0.00015235 | 0.1 | 1.46
+Modify | 0.00026274 | 0.00028539 | 0.00030255 | 0.1 | 3.14
+Other | | 0.002425 | | | 26.68
Nlocal: 105 ave 111 max 99 min
Histogram: 1 1 0 0 0 0 0 0 1 1
@@ -179,9 +179,9 @@ Step Temp E_pair E_mol TotEng Press Volume
180 0 -3.1041304 0 -3.0969544 1.3751455 430.37021
190 0 -3.1043441 0 -3.0970791 1.3920926 430.37021
193 0 -3.1043346 0 -3.0970891 1.3934753 430.37021
-Loop time of 0.0095458 on 4 procs for 82 steps with 420 atoms
+Loop time of 0.00948715 on 4 procs for 82 steps with 420 atoms
-94.3% CPU use with 4 MPI tasks x no OpenMP threads
+100.1% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -195,12 +195,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0040784 | 0.0045295 | 0.00495 | 0.6 | 47.45
-Neigh | 0.00041556 | 0.00045681 | 0.0004952 | 0.2 | 4.79
-Comm | 0.0011504 | 0.0016876 | 0.0022304 | 1.2 | 17.68
-Output | 0.00012088 | 0.00012857 | 0.000144 | 0.1 | 1.35
-Modify | 0.00027156 | 0.00029528 | 0.00032377 | 0.1 | 3.09
-Other | | 0.002448 | | | 25.65
+Pair | 0.0037739 | 0.0042151 | 0.0046482 | 0.6 | 44.43
+Neigh | 0.00041008 | 0.0004425 | 0.00048161 | 0.1 | 4.66
+Comm | 0.0013449 | 0.0018466 | 0.0023468 | 1.1 | 19.46
+Output | 0.00012422 | 0.00013196 | 0.00015044 | 0.1 | 1.39
+Modify | 0.00026131 | 0.00028855 | 0.00030518 | 0.1 | 3.04
+Other | | 0.002563 | | | 27.01
Nlocal: 105 ave 112 max 98 min
Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -235,9 +235,9 @@ Step Temp E_pair E_mol TotEng Press Volume
300 0 -3.1109522 0 -3.1046995 1.064904 470.50807
310 0 -3.1123989 0 -3.105985 1.0430839 470.40952
313 0 -3.1125022 0 -3.1060453 1.0390872 470.40952
-Loop time of 0.0165539 on 4 procs for 120 steps with 420 atoms
+Loop time of 0.016437 on 4 procs for 120 steps with 420 atoms
-92.1% CPU use with 4 MPI tasks x no OpenMP threads
+95.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
@@ -251,12 +251,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0066144 | 0.0077118 | 0.0089424 | 1.2 | 46.59
-Neigh | 0.0008266 | 0.00094324 | 0.0010567 | 0.3 | 5.70
-Comm | 0.0018625 | 0.0032995 | 0.0045738 | 2.2 | 19.93
-Output | 0.00018287 | 0.00019288 | 0.00021982 | 0.1 | 1.17
-Modify | 0.00045705 | 0.00051093 | 0.00056267 | 0.2 | 3.09
-Other | | 0.003896 | | | 23.53
+Pair | 0.0060949 | 0.0071945 | 0.008219 | 1.2 | 43.77
+Neigh | 0.00081253 | 0.00092614 | 0.0010352 | 0.3 | 5.63
+Comm | 0.0022275 | 0.0035025 | 0.0047491 | 2.1 | 21.31
+Output | 0.00018907 | 0.00019854 | 0.00022316 | 0.1 | 1.21
+Modify | 0.00045967 | 0.00049853 | 0.0005331 | 0.1 | 3.03
+Other | | 0.004117 | | | 25.05
Nlocal: 105 ave 123 max 90 min
Histogram: 2 0 0 0 0 0 0 0 1 1
@@ -289,9 +289,9 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0 -3.0098108 0 -2.9963408 2.0798685 490.87751
410 0 -3.0142937 0 -3.0017605 2.0015139 491.52711
417 0 -3.0148998 0 -3.0024932 1.9909706 492.48053
-Loop time of 0.0134063 on 4 procs for 104 steps with 420 atoms
+Loop time of 0.0132418 on 4 procs for 104 steps with 420 atoms
-95.1% CPU use with 4 MPI tasks x no OpenMP threads
+94.4% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -305,12 +305,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0046661 | 0.0059155 | 0.0071743 | 1.5 | 44.13
-Neigh | 0.00073218 | 0.00090402 | 0.0010717 | 0.5 | 6.74
-Comm | 0.001442 | 0.0029395 | 0.0044417 | 2.5 | 21.93
-Output | 0.00014901 | 0.00015819 | 0.00018287 | 0.1 | 1.18
-Modify | 0.0003469 | 0.00039375 | 0.0004406 | 0.2 | 2.94
-Other | | 0.003095 | | | 23.09
+Pair | 0.0043645 | 0.0054896 | 0.0065427 | 1.4 | 41.46
+Neigh | 0.00071716 | 0.00088716 | 0.0010509 | 0.5 | 6.70
+Comm | 0.0017078 | 0.0030243 | 0.0044179 | 2.3 | 22.84
+Output | 0.00015879 | 0.00016719 | 0.00018978 | 0.1 | 1.26
+Modify | 0.00033998 | 0.00038028 | 0.00042176 | 0.2 | 2.87
+Other | | 0.003293 | | | 24.87
Nlocal: 105 ave 121 max 89 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -352,9 +352,9 @@ Step Temp E_pair E_mol TotEng Press Volume
590 0 -3.114722 0 -3.1095528 0.90665975 515.99746
600 0 -3.1149189 0 -3.1096744 0.88783587 515.99746
605 0 -3.1149612 0 -3.1097106 0.88187936 515.99746
-Loop time of 0.0259686 on 4 procs for 188 steps with 420 atoms
+Loop time of 0.0257494 on 4 procs for 188 steps with 420 atoms
-100.1% CPU use with 4 MPI tasks x no OpenMP threads
+98.0% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
@@ -368,12 +368,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0087585 | 0.011606 | 0.014545 | 2.6 | 44.69
-Neigh | 0.00098324 | 0.0012714 | 0.0015543 | 0.8 | 4.90
-Comm | 0.0028691 | 0.006242 | 0.0094991 | 4.1 | 24.04
-Output | 0.00028014 | 0.00029546 | 0.00033355 | 0.1 | 1.14
-Modify | 0.00066638 | 0.00077331 | 0.00089598 | 0.4 | 2.98
-Other | | 0.005781 | | | 22.26
+Pair | 0.0080748 | 0.010793 | 0.013608 | 2.6 | 41.91
+Neigh | 0.000983 | 0.0012598 | 0.0015397 | 0.8 | 4.89
+Comm | 0.003365 | 0.0064785 | 0.0095432 | 3.8 | 25.16
+Output | 0.0002985 | 0.00031477 | 0.00035667 | 0.1 | 1.22
+Modify | 0.00062346 | 0.0007531 | 0.00086522 | 0.4 | 2.92
+Other | | 0.00615 | | | 23.89
Nlocal: 105 ave 125 max 84 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -408,9 +408,9 @@ Step Temp E_pair E_mol TotEng Press Volume
710 0 -3.0738836 0 -3.0635305 1.6674853 516.40455
720 0 -3.0744809 0 -3.0640016 1.6430059 516.40455
729 0 -3.074692 0 -3.0641622 1.6351234 517.12194
-Loop time of 0.0175288 on 4 procs for 124 steps with 420 atoms
+Loop time of 0.017405 on 4 procs for 124 steps with 420 atoms
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+97.7% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
@@ -424,12 +424,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0053589 | 0.0078858 | 0.010479 | 2.7 | 44.99
-Neigh | 0.00037146 | 0.00052333 | 0.00067759 | 0.6 | 2.99
-Comm | 0.0017581 | 0.0046017 | 0.0073204 | 3.9 | 26.25
-Output | 0.00017619 | 0.00018531 | 0.00021076 | 0.1 | 1.06
-Modify | 0.00044012 | 0.00054049 | 0.00064754 | 0.4 | 3.08
-Other | | 0.003792 | | | 21.63
+Pair | 0.0049167 | 0.0073144 | 0.0095913 | 2.7 | 42.02
+Neigh | 0.00037408 | 0.00051659 | 0.00065827 | 0.6 | 2.97
+Comm | 0.0021894 | 0.0047411 | 0.0072858 | 3.6 | 27.24
+Output | 0.00018907 | 0.0001967 | 0.00021863 | 0.1 | 1.13
+Modify | 0.00040865 | 0.00051677 | 0.00060606 | 0.4 | 2.97
+Other | | 0.004119 | | | 23.67
Nlocal: 105 ave 131 max 78 min
Histogram: 2 0 0 0 0 0 0 0 0 2
diff --git a/examples/kim/log.kim.lj.lmp.28Jun15.ubuntu.1 b/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1
similarity index 100%
rename from examples/kim/log.kim.lj.lmp.28Jun15.ubuntu.1
rename to examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1
diff --git a/examples/kim/log.kim.lj.lmp.28Jun15.ubuntu.4 b/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4
similarity index 100%
rename from examples/kim/log.kim.lj.lmp.28Jun15.ubuntu.4
rename to examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4
diff --git a/examples/kim/log.kim.lj.28Jun15.ubuntu.1 b/examples/kim/log.28Jun15.kim.lj.ubuntu.1
similarity index 100%
rename from examples/kim/log.kim.lj.28Jun15.ubuntu.1
rename to examples/kim/log.28Jun15.kim.lj.ubuntu.1
diff --git a/examples/kim/log.kim.lj.28Jun15.ubuntu.4 b/examples/kim/log.28Jun15.kim.lj.ubuntu.4
similarity index 100%
rename from examples/kim/log.kim.lj.28Jun15.ubuntu.4
rename to examples/kim/log.28Jun15.kim.lj.ubuntu.4
diff --git a/examples/meam/log.15Feb16.meam.shear.icc.1 b/examples/meam/log.15Feb16.meam.shear.icc.1
deleted file mode 100644
index 5f7eff330a6b27745e5e37bbcfe1ea2329bbeb35..0000000000000000000000000000000000000000
--- a/examples/meam/log.15Feb16.meam.shear.icc.1
+++ /dev/null
@@ -1,196 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 3d metal shear simulation
-
-units metal
-boundary s s p
-
-atom_style atomic
-lattice fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region box block 0 16.0 0 10.0 0 2.828427
-create_box 3 box
-Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
- 1 by 1 by 1 MPI processor grid
-
-lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
-Lattice spacing in x,y,z = 3.52 4.97803 4.97803
-create_atoms 1 box
-Created 1912 atoms
-
-pair_style meam
-pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
-Reading potential file library.meam with DATE: 2012-06-29
-Reading potential file Ni.meam with DATE: 2007-06-11
-
-neighbor 0.3 bin
-neigh_modify delay 5
-
-region lower block INF INF INF 0.9 INF INF
-region upper block INF INF 6.1 INF INF INF
-group lower region lower
-264 atoms in group lower
-group upper region upper
-264 atoms in group upper
-group boundary union lower upper
-528 atoms in group boundary
-group mobile subtract all boundary
-1384 atoms in group mobile
-
-set group lower type 2
- 264 settings made for type
-set group upper type 3
- 264 settings made for type
-
-# void
-
-#region void cylinder z 8 5 2.5 INF INF
-#delete_atoms region void
-
-# temp controllers
-
-compute new3d mobile temp
-compute new2d mobile temp/partial 0 1 1
-
-# equilibrate
-
-velocity mobile create 300.0 5812775 temp new3d
-fix 1 all nve
-fix 2 boundary setforce 0.0 0.0 0.0
-
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new3d
-
-thermo 25
-thermo_modify temp new3d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-timestep 0.001
-run 100
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 5 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 4.3
- ghost atom cutoff = 4.3
- binsize = 2.15 -> bins = 27 17 5
-Memory usage per processor = 8.55725 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
- 25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02
- 50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
- 75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
- 100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
-Loop time of 1.81808 on 1 procs for 100 steps with 1912 atoms
-
-Performance: 4.752 ns/day, 5.050 hours/ns, 55.003 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 1.7962 | 1.7962 | 1.7962 | 0.0 | 98.80
-Neigh | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.82
-Comm | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.09
-Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00
-Modify | 0.0041728 | 0.0041728 | 0.0041728 | 0.0 | 0.23
-Other | | 0.001022 | | | 0.06
-
-Nlocal: 1912 ave 1912 max 1912 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 1672 ave 1672 max 1672 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 23806 ave 23806 max 23806 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs: 47612 ave 47612 max 47612 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 47612
-Ave neighs/atom = 24.9017
-Neighbor list builds = 5
-Dangerous builds = 0
-
-# shear
-
-velocity upper set 1.0 0 0
-velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
-
-unfix 3
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new2d
-
-#dump 1 all atom 500 dump.meam.shear
-
-#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 2 pad 4
-
-#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 3 pad 4
-
-thermo 100
-thermo_modify temp new2d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-reset_timestep 0
-run 3000
-Memory usage per processor = 8.73384 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 300.50853 -8173.6884 0 -8137.8874 4992.9811 19894.297
- 100 292.0799 -8177.7235 0 -8142.9266 2566.6872 19871.516
- 200 306.71233 -8177.1504 0 -8140.6103 872.78764 20047.2
- 300 295.7806 -8172.9505 0 -8137.7127 -1053.769 20091.657
- 400 309.18439 -8169.6374 0 -8132.8028 -1784.5443 20122.178
- 500 304.51122 -8163.9147 0 -8127.6369 -160.26993 20183.44
- 600 300 -8158.55 0 -8122.8096 1555.2344 20279.887
- 700 304.32794 -8149.4746 0 -8113.2185 3700.5984 20430.504
- 800 304.79621 -8138.8368 0 -8102.5249 3721.6015 20510.74
- 900 303.87706 -8128.16 0 -8091.9576 4387.1435 20638.992
- 1000 300 -8113.4908 0 -8077.7503 6186.7018 20755.029
- 1100 306.13486 -8097.1731 0 -8060.7018 8904.6621 20879.616
- 1200 309.15669 -8081.8589 0 -8045.0276 10523.683 20996.875
- 1300 304.48415 -8064.5597 0 -8028.2851 10063.03 21126.348
- 1400 300 -8046.7607 0 -8011.0203 10972.459 21238.721
- 1500 300 -8041.3546 0 -8005.6142 11939.555 21374.301
- 1600 309.60207 -8035.2265 0 -7998.3422 11340.176 21530.099
- 1700 300 -8029.1685 0 -7993.4281 11298.745 21635.488
- 1800 300 -8034.2271 0 -7998.4867 9629.3065 21738.292
- 1900 307.84886 -8037.1066 0 -8000.4311 6166.9669 21857.993
- 2000 307.82172 -8029.9182 0 -7993.246 3178.6607 22013.016
- 2100 300 -8032.5982 0 -7996.8578 1354.4696 22107.168
- 2200 300 -8040.9505 0 -8005.2101 1872.6686 22231.755
- 2300 300 -8044.4439 0 -8008.7035 3214.7865 22355.121
- 2400 304.60017 -8038.5216 0 -8002.2331 5092.8026 22477.266
- 2500 308.48504 -8034.0394 0 -7997.2881 7280.4765 22596.967
- 2600 308.46083 -8037.9984 0 -8001.25 9860.0578 22717.89
- 2700 305.72597 -8038.4481 0 -8002.0255 10620.389 22837.592
- 2800 308.33801 -8043.0579 0 -8006.3241 8184.9538 22957.293
- 2900 300 -8042.671 0 -8006.9306 6691.6548 23085.545
- 3000 305.66039 -8041.7651 0 -8005.3503 3816.3815 23204.025
-Loop time of 57.0164 on 1 procs for 3000 steps with 1912 atoms
-
-Performance: 4.546 ns/day, 5.279 hours/ns, 52.616 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 56.168 | 56.168 | 56.168 | 0.0 | 98.51
-Neigh | 0.64021 | 0.64021 | 0.64021 | 0.0 | 1.12
-Comm | 0.051842 | 0.051842 | 0.051842 | 0.0 | 0.09
-Output | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.00
-Modify | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.22
-Other | | 0.03095 | | | 0.05
-
-Nlocal: 1912 ave 1912 max 1912 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 1662 ave 1662 max 1662 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 23535 ave 23535 max 23535 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs: 47070 ave 47070 max 47070 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 47070
-Ave neighs/atom = 24.6182
-Neighbor list builds = 223
-Dangerous builds = 0
-Total wall time: 0:00:58
diff --git a/examples/meam/log.15Feb16.meam.shear.icc.4 b/examples/meam/log.15Feb16.meam.shear.icc.4
deleted file mode 100644
index 4fca6eaf5d3fb10b4948b72402031c0dc7c279d7..0000000000000000000000000000000000000000
--- a/examples/meam/log.15Feb16.meam.shear.icc.4
+++ /dev/null
@@ -1,196 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 3d metal shear simulation
-
-units metal
-boundary s s p
-
-atom_style atomic
-lattice fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region box block 0 16.0 0 10.0 0 2.828427
-create_box 3 box
-Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
- 2 by 2 by 1 MPI processor grid
-
-lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
-Lattice spacing in x,y,z = 3.52 4.97803 4.97803
-create_atoms 1 box
-Created 1912 atoms
-
-pair_style meam
-pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
-Reading potential file library.meam with DATE: 2012-06-29
-Reading potential file Ni.meam with DATE: 2007-06-11
-
-neighbor 0.3 bin
-neigh_modify delay 5
-
-region lower block INF INF INF 0.9 INF INF
-region upper block INF INF 6.1 INF INF INF
-group lower region lower
-264 atoms in group lower
-group upper region upper
-264 atoms in group upper
-group boundary union lower upper
-528 atoms in group boundary
-group mobile subtract all boundary
-1384 atoms in group mobile
-
-set group lower type 2
- 264 settings made for type
-set group upper type 3
- 264 settings made for type
-
-# void
-
-#region void cylinder z 8 5 2.5 INF INF
-#delete_atoms region void
-
-# temp controllers
-
-compute new3d mobile temp
-compute new2d mobile temp/partial 0 1 1
-
-# equilibrate
-
-velocity mobile create 300.0 5812775 temp new3d
-fix 1 all nve
-fix 2 boundary setforce 0.0 0.0 0.0
-
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new3d
-
-thermo 25
-thermo_modify temp new3d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-timestep 0.001
-run 100
-Neighbor list info ...
- 2 neighbor list requests
- update every 1 steps, delay 5 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 4.3
- ghost atom cutoff = 4.3
- binsize = 2.15 -> bins = 27 17 5
-Memory usage per processor = 7.74146 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
- 25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02
- 50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
- 75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
- 100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
-Loop time of 0.491613 on 4 procs for 100 steps with 1912 atoms
-
-Performance: 17.575 ns/day, 1.366 hours/ns, 203.412 timesteps/s
-99.9% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.4688 | 0.47596 | 0.48111 | 0.7 | 96.82
-Neigh | 0.003762 | 0.003863 | 0.0039828 | 0.2 | 0.79
-Comm | 0.0044096 | 0.0096632 | 0.016901 | 5.3 | 1.97
-Output | 0.00011063 | 0.0001418 | 0.00019789 | 0.3 | 0.03
-Modify | 0.001152 | 0.0011944 | 0.0012844 | 0.2 | 0.24
-Other | | 0.0007868 | | | 0.16
-
-Nlocal: 478 ave 492 max 465 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Nghost: 809 ave 822 max 795 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-Neighs: 5916 ave 6133 max 5658 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-FullNghs: 11832 ave 12277 max 11299 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-
-Total # of neighbors = 47328
-Ave neighs/atom = 24.7531
-Neighbor list builds = 5
-Dangerous builds = 0
-
-# shear
-
-velocity upper set 1.0 0 0
-velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
-
-unfix 3
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new2d
-
-#dump 1 all atom 500 dump.meam.shear
-
-#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 2 pad 4
-
-#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 3 pad 4
-
-thermo 100
-thermo_modify temp new2d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-reset_timestep 0
-run 3000
-Memory usage per processor = 7.78572 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 295.42794 -8176.5141 0 -8141.3183 3169.3113 19886.93
- 100 292.02876 -8176.5475 0 -8141.7567 -826.45881 19918.758
- 200 306.10676 -8176.7837 0 -8140.3158 -1371.1065 19948.794
- 300 300 -8172.6378 0 -8136.8974 -1736.2602 20086.712
- 400 306.48529 -8168.4581 0 -8131.9451 -957.8783 20111.985
- 500 309.89005 -8166.3097 0 -8129.391 -1024.7828 20200.517
- 600 302.35862 -8157.8008 0 -8121.7794 540.69714 20316.092
- 700 292.46062 -8149.9463 0 -8115.1041 1709.248 20448.424
- 800 306.03297 -8139.326 0 -8102.8669 4197.3195 20522.955
- 900 302.01714 -8127.2712 0 -8091.2905 6337.0018 20634.106
- 1000 300 -8112.4155 0 -8076.675 7383.2425 20759.915
- 1100 303.06207 -8097.0321 0 -8060.9268 7921.3464 20879.616
- 1200 300.99295 -8079.4118 0 -8043.5531 10534.001 20995.654
- 1300 300 -8065.6269 0 -8029.8865 10683.83 21125.127
- 1400 300 -8050.6108 0 -8014.8704 9586.4761 21255.821
- 1500 300 -8041.9686 0 -8006.2281 9655.7305 21365.751
- 1600 308.48003 -8031.9004 0 -7995.1497 10878.457 21496.446
- 1700 300 -8018.8868 0 -7983.1463 11313.287 21610.04
- 1800 300 -8011.8184 0 -7976.0779 11545.113 21730.963
- 1900 300 -8008.9215 0 -7973.1811 9196.3325 21861.658
- 2000 300 -8013.4567 0 -7977.7163 5843.9738 21977.695
- 2100 300 -8023.8599 0 -7988.1195 1292.526 22107.168
- 2200 300 -8036.0201 0 -8000.2797 711.97062 22221.984
- 2300 300 -8041.9948 0 -8006.2544 898.57229 22344.128
- 2400 300 -8048.658 0 -8012.9175 -389.36413 22478.487
- 2500 300 -8050.0812 0 -8014.3408 -1981.1849 22592.082
- 2600 307.46028 -8046.847 0 -8010.2178 -2034.1541 22713.005
- 2700 293.56734 -8041.2081 0 -8006.2341 -2496.4019 22837.592
- 2800 295.42272 -8035.3079 0 -8000.1128 -1331.5373 22953.629
- 2900 300 -8033.3512 0 -7997.6107 -2171.4081 23089.209
- 3000 300 -8029.6279 0 -7993.8875 -672.58255 23197.918
-Loop time of 15.7189 on 4 procs for 3000 steps with 1912 atoms
-
-Performance: 16.490 ns/day, 1.455 hours/ns, 190.853 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 15.034 | 15.188 | 15.303 | 2.8 | 96.62
-Neigh | 0.16167 | 0.16592 | 0.17044 | 0.8 | 1.06
-Comm | 0.19007 | 0.30646 | 0.46393 | 20.5 | 1.95
-Output | 0.00079918 | 0.00091255 | 0.0012419 | 0.6 | 0.01
-Modify | 0.033848 | 0.035817 | 0.037596 | 0.8 | 0.23
-Other | | 0.02219 | | | 0.14
-
-Nlocal: 478 ave 515 max 444 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-Nghost: 786.25 ave 835 max 748 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-Neighs: 5779.5 ave 6212 max 5416 min
-Histogram: 1 0 1 0 0 1 0 0 0 1
-FullNghs: 11559 ave 12371 max 10859 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-
-Total # of neighbors = 46236
-Ave neighs/atom = 24.182
-Neighbor list builds = 221
-Dangerous builds = 0
-Total wall time: 0:00:16
diff --git a/examples/meam/log.15Feb16.meam.icc.1 b/examples/meam/log.5Oct16.meam.icc.1
similarity index 79%
rename from examples/meam/log.15Feb16.meam.icc.1
rename to examples/meam/log.5Oct16.meam.icc.1
index 0012964eb59f2b211a4c383564728252a22c340f..200da68e06fad2b764218ebc6ace85a91fa42ecc 100644
--- a/examples/meam/log.15Feb16.meam.icc.1
+++ b/examples/meam/log.5Oct16.meam.icc.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Test of MEAM potential for SiC system
units metal
@@ -40,7 +40,7 @@ Neighbor list info ...
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 6 6 6
-Memory usage per processor = 6.89445 Mbytes
+Memory usage per processor = 7.39054 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -636.38121 0 -636.38121 -76571.819
10 1807.8862 -666.21959 0 -636.54126 -150571.49
@@ -53,20 +53,20 @@ Step Temp E_pair E_mol TotEng Press
80 2126.0903 -671.43755 0 -636.53557 -97475.831
90 2065.755 -670.4349 0 -636.52338 -95858.837
100 2051.4553 -670.20799 0 -636.53122 -107068.9
-Loop time of 0.0991108 on 1 procs for 100 steps with 128 atoms
+Loop time of 0.094512 on 1 procs for 100 steps with 128 atoms
-Performance: 87.175 ns/day, 0.275 hours/ns, 1008.971 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 91.417 ns/day, 0.263 hours/ns, 1058.067 timesteps/s
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.09579 | 0.09579 | 0.09579 | 0.0 | 96.65
-Neigh | 0.0022409 | 0.0022409 | 0.0022409 | 0.0 | 2.26
-Comm | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.59
-Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.10
-Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.29
-Other | | 0.0001168 | | | 0.12
+Pair | 0.091268 | 0.091268 | 0.091268 | 0.0 | 96.57
+Neigh | 0.0021861 | 0.0021861 | 0.0021861 | 0.0 | 2.31
+Comm | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.63
+Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.10
+Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.26
+Other | | 0.000128 | | | 0.14
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/meam/log.15Feb16.meam.icc.4 b/examples/meam/log.5Oct16.meam.icc.4
similarity index 79%
rename from examples/meam/log.15Feb16.meam.icc.4
rename to examples/meam/log.5Oct16.meam.icc.4
index a01893c9a850f0607ced410236558982eb9c26f2..51a6619e3bacd469ca04718addba7ba443f45b73 100644
--- a/examples/meam/log.15Feb16.meam.icc.4
+++ b/examples/meam/log.5Oct16.meam.icc.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Test of MEAM potential for SiC system
units metal
@@ -40,7 +40,7 @@ Neighbor list info ...
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15 -> bins = 6 6 6
-Memory usage per processor = 6.82006 Mbytes
+Memory usage per processor = 7.319 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -636.38121 0 -636.38121 -76571.819
10 1807.8862 -666.21959 0 -636.54126 -150571.49
@@ -53,20 +53,20 @@ Step Temp E_pair E_mol TotEng Press
80 2126.0903 -671.43755 0 -636.53557 -97475.831
90 2065.755 -670.4349 0 -636.52338 -95858.837
100 2051.4553 -670.20799 0 -636.53122 -107068.9
-Loop time of 0.0386363 on 4 procs for 100 steps with 128 atoms
+Loop time of 0.0350628 on 4 procs for 100 steps with 128 atoms
-Performance: 223.624 ns/day, 0.107 hours/ns, 2588.242 timesteps/s
-99.0% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 246.415 ns/day, 0.097 hours/ns, 2852.026 timesteps/s
+98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.034338 | 0.034685 | 0.0351 | 0.1 | 89.77
-Neigh | 0.00057364 | 0.00061846 | 0.00071192 | 0.2 | 1.60
-Comm | 0.0023026 | 0.0027502 | 0.003161 | 0.6 | 7.12
-Output | 0.00025105 | 0.00029814 | 0.00041199 | 0.4 | 0.77
-Modify | 8.9169e-05 | 0.00010341 | 0.00012875 | 0.1 | 0.27
-Other | | 0.0001808 | | | 0.47
+Pair | 0.030952 | 0.031776 | 0.032203 | 0.3 | 90.63
+Neigh | 0.00058937 | 0.00061423 | 0.00063896 | 0.1 | 1.75
+Comm | 0.0018125 | 0.0022421 | 0.0030777 | 1.1 | 6.39
+Output | 0.00018525 | 0.00019765 | 0.00021911 | 0.1 | 0.56
+Modify | 8.0585e-05 | 9.0539e-05 | 9.7752e-05 | 0.1 | 0.26
+Other | | 0.0001422 | | | 0.41
Nlocal: 32 ave 36 max 30 min
Histogram: 1 2 0 0 0 0 0 0 0 1
diff --git a/examples/meam/log.5Oct16.meam.shear.icc.1 b/examples/meam/log.5Oct16.meam.shear.icc.1
new file mode 100644
index 0000000000000000000000000000000000000000..57f48d5ee249d8e1c784910968c4e3b4c5144cd5
--- /dev/null
+++ b/examples/meam/log.5Oct16.meam.shear.icc.1
@@ -0,0 +1,196 @@
+LAMMPS (5 Oct 2016)
+# 3d metal shear simulation
+
+units metal
+boundary s s p
+
+atom_style atomic
+lattice fcc 3.52
+Lattice spacing in x,y,z = 3.52 3.52 3.52
+region box block 0 16.0 0 10.0 0 2.828427
+create_box 3 box
+Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
+ 1 by 1 by 1 MPI processor grid
+
+lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
+Lattice spacing in x,y,z = 3.52 4.97803 4.97803
+create_atoms 1 box
+Created 1912 atoms
+
+pair_style meam
+pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
+Reading potential file library.meam with DATE: 2012-06-29
+Reading potential file Ni.meam with DATE: 2007-06-11
+
+neighbor 0.3 bin
+neigh_modify delay 5
+
+region lower block INF INF INF 0.9 INF INF
+region upper block INF INF 6.1 INF INF INF
+group lower region lower
+264 atoms in group lower
+group upper region upper
+264 atoms in group upper
+group boundary union lower upper
+528 atoms in group boundary
+group mobile subtract all boundary
+1384 atoms in group mobile
+
+set group lower type 2
+ 264 settings made for type
+set group upper type 3
+ 264 settings made for type
+
+# void
+
+#region void cylinder z 8 5 2.5 INF INF
+#delete_atoms region void
+
+# temp controllers
+
+compute new3d mobile temp
+compute new2d mobile temp/partial 0 1 1
+
+# equilibrate
+
+velocity mobile create 300.0 5812775 temp new3d
+fix 1 all nve
+fix 2 boundary setforce 0.0 0.0 0.0
+
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new3d
+
+thermo 25
+thermo_modify temp new3d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+timestep 0.001
+run 100
+Neighbor list info ...
+ 2 neighbor list requests
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 4.3
+ ghost atom cutoff = 4.3
+ binsize = 2.15 -> bins = 27 17 5
+Memory usage per processor = 8.55725 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
+ 25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02
+ 50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
+ 75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
+ 100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
+Loop time of 1.72323 on 1 procs for 100 steps with 1912 atoms
+
+Performance: 5.014 ns/day, 4.787 hours/ns, 58.031 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.7026 | 1.7026 | 1.7026 | 0.0 | 98.80
+Neigh | 0.014496 | 0.014496 | 0.014496 | 0.0 | 0.84
+Comm | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.09
+Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00
+Modify | 0.0034628 | 0.0034628 | 0.0034628 | 0.0 | 0.20
+Other | | 0.00101 | | | 0.06
+
+Nlocal: 1912 ave 1912 max 1912 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 1672 ave 1672 max 1672 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 23806 ave 23806 max 23806 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 47612 ave 47612 max 47612 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 47612
+Ave neighs/atom = 24.9017
+Neighbor list builds = 5
+Dangerous builds = 0
+
+# shear
+
+velocity upper set 1.0 0 0
+velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
+
+unfix 3
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new2d
+
+#dump 1 all atom 500 dump.meam.shear
+
+#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 2 pad 4
+
+#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 3 pad 4
+
+thermo 100
+thermo_modify temp new2d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+reset_timestep 0
+run 3000
+Memory usage per processor = 8.73384 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 300.39988 -8173.6884 0 -8137.8874 4992.9811 19894.297
+ 100 292.06374 -8177.7096 0 -8142.9021 2568.3762 19871.53
+ 200 306.69894 -8177.1357 0 -8140.584 874.24259 20047.24
+ 300 295.68229 -8172.9213 0 -8137.6825 -1049.0836 20091.759
+ 400 308.99958 -8169.6355 0 -8132.8096 -1785.9335 20121.698
+ 500 303.85723 -8163.984 0 -8127.7709 -150.56268 20183.813
+ 600 300 -8157.7632 0 -8122.0099 1492.5742 20279.887
+ 700 300 -8148.1328 0 -8112.3794 3506.9234 20435.302
+ 800 300 -8139.1821 0 -8103.4288 3628.3957 20509.519
+ 900 305.03425 -8126.7734 0 -8090.4201 5316.2206 20638.992
+ 1000 304.00321 -8112.1616 0 -8075.9311 7441.9639 20767.243
+ 1100 304.14051 -8096.5041 0 -8060.2573 9646.698 20888.167
+ 1200 302.78461 -8080.5931 0 -8044.5079 11516.21 20995.917
+ 1300 308.67046 -8061.6724 0 -8024.8857 11496.487 21130.013
+ 1400 309.83019 -8046.2701 0 -8009.3452 12926.847 21247.271
+ 1500 300 -8035.0322 0 -7999.2789 15346.188 21370.637
+ 1600 300 -8030.6678 0 -7994.9144 14802.342 21496.446
+ 1700 300 -8024.5988 0 -7988.8454 13177.445 21611.262
+ 1800 300 -8023.045 0 -7987.2916 10240.041 21740.735
+ 1900 300 -8028.2797 0 -7992.5263 6912.1441 21866.544
+ 2000 300 -8036.4487 0 -8000.6953 3561.8365 21977.695
+ 2100 300 -8037.8249 0 -8002.0715 2879.2618 22109.611
+ 2200 300 -8033.6682 0 -7997.9148 4936.3695 22224.427
+ 2300 304.49349 -8033.4561 0 -7997.1673 5593.0915 22356.343
+ 2400 300 -8033.2969 0 -7997.5436 7537.0891 22473.601
+ 2500 300 -8033.1874 0 -7997.4341 11476.447 22598.189
+ 2600 307.77395 -8026.9234 0 -7990.2436 15758.81 22720.333
+ 2700 300 -8021.1736 0 -7985.4203 17948.896 22832.706
+ 2800 300 -8017.0863 0 -7981.3329 17154.618 22957.293
+ 2900 300 -8012.0514 0 -7976.298 13224.292 23089.209
+ 3000 304.58031 -8008.1654 0 -7971.8661 8572.9227 23211.354
+Loop time of 55.136 on 1 procs for 3000 steps with 1912 atoms
+
+Performance: 4.701 ns/day, 5.105 hours/ns, 54.411 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 54.317 | 54.317 | 54.317 | -nan | 98.51
+Neigh | 0.63189 | 0.63189 | 0.63189 | 0.0 | 1.15
+Comm | 0.051245 | 0.051245 | 0.051245 | 0.0 | 0.09
+Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00
+Modify | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.19
+Other | | 0.03128 | | | 0.06
+
+Nlocal: 1912 ave 1912 max 1912 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 1667 ave 1667 max 1667 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 23365 ave 23365 max 23365 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 46730 ave 46730 max 46730 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 46730
+Ave neighs/atom = 24.4404
+Neighbor list builds = 221
+Dangerous builds = 0
+Total wall time: 0:00:56
diff --git a/examples/meam/log.5Oct16.meam.shear.icc.4 b/examples/meam/log.5Oct16.meam.shear.icc.4
new file mode 100644
index 0000000000000000000000000000000000000000..2f197de92092459b592731cf9da5f0665de26dee
--- /dev/null
+++ b/examples/meam/log.5Oct16.meam.shear.icc.4
@@ -0,0 +1,196 @@
+LAMMPS (5 Oct 2016)
+# 3d metal shear simulation
+
+units metal
+boundary s s p
+
+atom_style atomic
+lattice fcc 3.52
+Lattice spacing in x,y,z = 3.52 3.52 3.52
+region box block 0 16.0 0 10.0 0 2.828427
+create_box 3 box
+Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
+ 2 by 2 by 1 MPI processor grid
+
+lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
+Lattice spacing in x,y,z = 3.52 4.97803 4.97803
+create_atoms 1 box
+Created 1912 atoms
+
+pair_style meam
+pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
+Reading potential file library.meam with DATE: 2012-06-29
+Reading potential file Ni.meam with DATE: 2007-06-11
+
+neighbor 0.3 bin
+neigh_modify delay 5
+
+region lower block INF INF INF 0.9 INF INF
+region upper block INF INF 6.1 INF INF INF
+group lower region lower
+264 atoms in group lower
+group upper region upper
+264 atoms in group upper
+group boundary union lower upper
+528 atoms in group boundary
+group mobile subtract all boundary
+1384 atoms in group mobile
+
+set group lower type 2
+ 264 settings made for type
+set group upper type 3
+ 264 settings made for type
+
+# void
+
+#region void cylinder z 8 5 2.5 INF INF
+#delete_atoms region void
+
+# temp controllers
+
+compute new3d mobile temp
+compute new2d mobile temp/partial 0 1 1
+
+# equilibrate
+
+velocity mobile create 300.0 5812775 temp new3d
+fix 1 all nve
+fix 2 boundary setforce 0.0 0.0 0.0
+
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new3d
+
+thermo 25
+thermo_modify temp new3d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+timestep 0.001
+run 100
+Neighbor list info ...
+ 2 neighbor list requests
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 4.3
+ ghost atom cutoff = 4.3
+ binsize = 2.15 -> bins = 27 17 5
+Memory usage per processor = 7.74146 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
+ 25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02
+ 50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
+ 75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
+ 100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
+Loop time of 0.469502 on 4 procs for 100 steps with 1912 atoms
+
+Performance: 18.402 ns/day, 1.304 hours/ns, 212.992 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.44052 | 0.45213 | 0.45813 | 1.0 | 96.30
+Neigh | 0.0036478 | 0.0037832 | 0.003854 | 0.1 | 0.81
+Comm | 0.0055377 | 0.011533 | 0.02316 | 6.5 | 2.46
+Output | 9.0837e-05 | 9.8228e-05 | 0.00011325 | 0.1 | 0.02
+Modify | 0.00098062 | 0.0010158 | 0.0010564 | 0.1 | 0.22
+Other | | 0.0009408 | | | 0.20
+
+Nlocal: 478 ave 492 max 465 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Nghost: 809 ave 822 max 795 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Neighs: 5916 ave 6133 max 5658 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+FullNghs: 11832 ave 12277 max 11299 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+
+Total # of neighbors = 47328
+Ave neighs/atom = 24.7531
+Neighbor list builds = 5
+Dangerous builds = 0
+
+# shear
+
+velocity upper set 1.0 0 0
+velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
+
+unfix 3
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new2d
+
+#dump 1 all atom 500 dump.meam.shear
+
+#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 2 pad 4
+
+#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 3 pad 4
+
+thermo 100
+thermo_modify temp new2d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+reset_timestep 0
+run 3000
+Memory usage per processor = 7.78572 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 295.32113 -8176.5141 0 -8141.3183 3169.3113 19886.93
+ 100 292.00251 -8176.5358 0 -8141.7356 -825.04802 19918.765
+ 200 306.11682 -8176.7719 0 -8140.2895 -1370.6886 19948.877
+ 300 300 -8172.6262 0 -8136.8729 -1735.9765 20085.714
+ 400 306.88489 -8168.435 0 -8131.8611 -933.02058 20117.012
+ 500 308.99003 -8166.2906 0 -8129.4658 -1049.3138 20198.256
+ 600 304.23435 -8158.0946 0 -8121.8366 583.93595 20328.848
+ 700 296.44479 -8149.7914 0 -8114.4618 1985.4155 20421.046
+ 800 307.75738 -8139.1649 0 -8102.487 4319.078 20513.183
+ 900 304.61422 -8126.9246 0 -8090.6214 6654.0963 20640.213
+ 1000 300 -8113.8464 0 -8078.0931 7760.1242 20768.465
+ 1100 300.17874 -8097.7469 0 -8061.9722 8438.1263 20874.731
+ 1200 306.01444 -8083.3367 0 -8046.8665 10835.585 20994.432
+ 1300 300 -8067.022 0 -8031.2686 11216.067 21126.348
+ 1400 300 -8053.223 0 -8017.4697 10570.21 21253.378
+ 1500 300 -8043.4848 0 -8007.7314 11360.829 21375.523
+ 1600 300 -8034.6216 0 -7998.8683 11371.642 21498.889
+ 1700 300 -8028.6774 0 -7992.924 9595.8772 21613.705
+ 1800 300 -8033.0808 0 -7997.3274 8767.6261 21743.178
+ 1900 303.30302 -8035.1958 0 -7999.0488 8059.5152 21859.215
+ 2000 300 -8025.0857 0 -7989.3323 9308.9938 21980.138
+ 2100 300 -8041.5796 0 -8005.8263 6656.0066 22108.39
+ 2200 300 -8039.6315 0 -8003.8781 7532.9687 22226.87
+ 2300 300 -8053.203 0 -8017.4497 8466.9094 22356.343
+ 2400 300 -8050.9154 0 -8015.162 11784.136 22467.494
+ 2500 300 -8037.6394 0 -8001.886 16464.786 22588.417
+ 2600 300 -8030.9221 0 -7995.1688 16807.326 22719.112
+ 2700 300 -8025.2102 0 -7989.4569 13729.61 22837.592
+ 2800 300 -8014.5312 0 -7978.7779 6784.6283 22953.629
+ 2900 300 -8007.4768 0 -7971.7234 1362.3131 23084.324
+ 3000 300 -7994.5614 0 -7958.808 -1726.5273 23194.254
+Loop time of 14.8108 on 4 procs for 3000 steps with 1912 atoms
+
+Performance: 17.501 ns/day, 1.371 hours/ns, 202.555 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 14.05 | 14.237 | 14.332 | 2.9 | 96.12
+Neigh | 0.1592 | 0.16414 | 0.1671 | 0.8 | 1.11
+Comm | 0.26002 | 0.35589 | 0.54696 | 18.8 | 2.40
+Output | 0.00061679 | 0.00065172 | 0.0007441 | 0.2 | 0.00
+Modify | 0.02895 | 0.030174 | 0.03104 | 0.5 | 0.20
+Other | | 0.02338 | | | 0.16
+
+Nlocal: 478 ave 509 max 448 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost: 799.25 ave 844 max 756 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
+Neighs: 5813.25 ave 6081 max 5602 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+FullNghs: 11626.5 ave 12151 max 11205 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 46506
+Ave neighs/atom = 24.3232
+Neighbor list builds = 225
+Dangerous builds = 0
+Total wall time: 0:00:15
diff --git a/examples/melt/log.15Feb16.melt.g++.1 b/examples/melt/log.5Oct16.melt.g++.1
similarity index 77%
rename from examples/melt/log.15Feb16.melt.g++.1
rename to examples/melt/log.5Oct16.melt.g++.1
index cb40c5451ec385456ad16457642430cb3ab697cb..b4aefdceb4519b38eb8a35876278faac190d501a 100644
--- a/examples/melt/log.15Feb16.melt.g++.1
+++ b/examples/melt/log.5Oct16.melt.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -49,20 +49,20 @@ Step Temp E_pair E_mol TotEng Press
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
-Loop time of 0.739 on 1 procs for 250 steps with 4000 atoms
+Loop time of 0.724365 on 1 procs for 250 steps with 4000 atoms
-Performance: 146143.468 tau/day, 338.295 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 149096.106 tau/day, 345.130 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.62778 | 0.62778 | 0.62778 | 0.0 | 84.95
-Neigh | 0.083963 | 0.083963 | 0.083963 | 0.0 | 11.36
-Comm | 0.01149 | 0.01149 | 0.01149 | 0.0 | 1.55
-Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01
-Modify | 0.01251 | 0.01251 | 0.01251 | 0.0 | 1.69
-Other | | 0.003146 | | | 0.43
+Pair | 0.61654 | 0.61654 | 0.61654 | 0.0 | 85.11
+Neigh | 0.081313 | 0.081313 | 0.081313 | 0.0 | 11.23
+Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 1.51
+Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01
+Modify | 0.012401 | 0.012401 | 0.012401 | 0.0 | 1.71
+Other | | 0.003077 | | | 0.42
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/melt/log.15Feb16.melt.g++.4 b/examples/melt/log.5Oct16.melt.g++.4
similarity index 77%
rename from examples/melt/log.15Feb16.melt.g++.4
rename to examples/melt/log.5Oct16.melt.g++.4
index 24e6cfcdc9e563bcbeb232144d2748f8e064715c..0335725187ffc59849a0d4d4f3cba24804635147 100644
--- a/examples/melt/log.15Feb16.melt.g++.4
+++ b/examples/melt/log.5Oct16.melt.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt
units lj
@@ -49,20 +49,20 @@ Step Temp E_pair E_mol TotEng Press
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
-Loop time of 0.214556 on 4 procs for 250 steps with 4000 atoms
+Loop time of 0.210997 on 4 procs for 250 steps with 4000 atoms
-Performance: 503365.139 tau/day, 1165.197 timesteps/s
-98.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 511855.365 tau/day, 1184.850 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.16133 | 0.16562 | 0.1711 | 1.0 | 77.19
-Neigh | 0.021791 | 0.022137 | 0.022399 | 0.2 | 10.32
-Comm | 0.016056 | 0.022041 | 0.026695 | 2.9 | 10.27
-Output | 0.00012183 | 0.0001328 | 0.00014186 | 0.1 | 0.06
-Modify | 0.0032513 | 0.0033011 | 0.0033648 | 0.1 | 1.54
-Other | | 0.001321 | | | 0.62
+Pair | 0.15475 | 0.16099 | 0.1682 | 1.2 | 76.30
+Neigh | 0.020829 | 0.021108 | 0.021522 | 0.2 | 10.00
+Comm | 0.01674 | 0.024412 | 0.030987 | 3.3 | 11.57
+Output | 0.00011587 | 0.0001238 | 0.00013185 | 0.1 | 0.06
+Modify | 0.0031242 | 0.0031361 | 0.0031476 | 0.0 | 1.49
+Other | | 0.001227 | | | 0.58
Nlocal: 1000 ave 1010 max 982 min
Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/micelle/log.15Feb16.micelle.g++.1 b/examples/micelle/log.5Oct16.micelle.g++.1
similarity index 87%
rename from examples/micelle/log.15Feb16.micelle.g++.1
rename to examples/micelle/log.5Oct16.micelle.g++.1
index 72a7853257f72f1cb4d3ab3f3724f3c0986349c9..5dfc652d68abf2d7c2a47232aab81f056a71ed05 100644
--- a/examples/micelle/log.15Feb16.micelle.g++.1
+++ b/examples/micelle/log.5Oct16.micelle.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d micelle simulation
dimension 2
@@ -51,7 +51,7 @@ Neighbor list info ...
master list distance cutoff = 1.42246
ghost atom cutoff = 1.42246
binsize = 0.71123 -> bins = 51 51 1
-Memory usage per processor = 2.98958 Mbytes
+Memory usage per processor = 3.45296 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
@@ -74,21 +74,21 @@ Step Temp E_pair E_mol TotEng Press
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
-Loop time of 0.188732 on 1 procs for 1000 steps with 1200 atoms
+Loop time of 0.192637 on 1 procs for 1000 steps with 1200 atoms
-Performance: 2288961.113 tau/day, 5298.521 timesteps/s
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 2242560.228 tau/day, 5191.112 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.13192 | 0.13192 | 0.13192 | 0.0 | 69.90
-Bond | 0.0065749 | 0.0065749 | 0.0065749 | 0.0 | 3.48
-Neigh | 0.021622 | 0.021622 | 0.021622 | 0.0 | 11.46
-Comm | 0.003341 | 0.003341 | 0.003341 | 0.0 | 1.77
-Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.10
-Modify | 0.020563 | 0.020563 | 0.020563 | 0.0 | 10.90
-Other | | 0.004518 | | | 2.39
+Pair | 0.13348 | 0.13348 | 0.13348 | 0.0 | 69.29
+Bond | 0.0066328 | 0.0066328 | 0.0066328 | 0.0 | 3.44
+Neigh | 0.023894 | 0.023894 | 0.023894 | 0.0 | 12.40
+Comm | 0.0032849 | 0.0032849 | 0.0032849 | 0.0 | 1.71
+Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.10
+Modify | 0.020029 | 0.020029 | 0.020029 | 0.0 | 10.40
+Other | | 0.005115 | | | 2.66
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -150,7 +150,7 @@ Neighbor list info ...
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 26 26 1
-Memory usage per processor = 2.98958 Mbytes
+Memory usage per processor = 3.45296 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
1000 0.45 -1.9727655 0.058608718 -1.4645318 1.9982299
@@ -213,21 +213,21 @@ Step Temp E_pair E_mol TotEng Press
58000 0.437031 -2.0998724 0.051717885 -1.6114877 0.86071379
59000 0.45070454 -2.1115874 0.053721754 -1.6075367 0.62358834
60000 0.44181643 -2.1243164 0.060489492 -1.6223786 0.6992428
-Loop time of 13.7021 on 1 procs for 60000 steps with 1200 atoms
+Loop time of 13.6136 on 1 procs for 60000 steps with 1200 atoms
-Performance: 1891674.479 tau/day, 4378.876 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 1903978.372 tau/day, 4407.357 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 9.5222 | 9.5222 | 9.5222 | 0.0 | 69.49
-Bond | 0.39977 | 0.39977 | 0.39977 | 0.0 | 2.92
-Neigh | 2.1261 | 2.1261 | 2.1261 | 0.0 | 15.52
-Comm | 0.26046 | 0.26046 | 0.26046 | 0.0 | 1.90
-Output | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.01
-Modify | 1.1202 | 1.1202 | 1.1202 | 0.0 | 8.18
-Other | | 0.2726 | | | 1.99
+Pair | 9.3684 | 9.3684 | 9.3684 | 0.0 | 68.82
+Bond | 0.39461 | 0.39461 | 0.39461 | 0.0 | 2.90
+Neigh | 2.211 | 2.211 | 2.211 | 0.0 | 16.24
+Comm | 0.2552 | 0.2552 | 0.2552 | 0.0 | 1.87
+Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.00
+Modify | 1.0819 | 1.0819 | 1.0819 | 0.0 | 7.95
+Other | | 0.3019 | | | 2.22
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/micelle/log.15Feb16.micelle.g++.4 b/examples/micelle/log.5Oct16.micelle.g++.4
similarity index 88%
rename from examples/micelle/log.15Feb16.micelle.g++.4
rename to examples/micelle/log.5Oct16.micelle.g++.4
index 8fb710bec9920362ced7502e3657834ac73075fd..960489aad030d7ff518f558b6c40ab22cab7c106 100644
--- a/examples/micelle/log.15Feb16.micelle.g++.4
+++ b/examples/micelle/log.5Oct16.micelle.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d micelle simulation
dimension 2
@@ -74,21 +74,21 @@ Step Temp E_pair E_mol TotEng Press
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
-Loop time of 0.0662177 on 4 procs for 1000 steps with 1200 atoms
+Loop time of 0.0670803 on 4 procs for 1000 steps with 1200 atoms
-Performance: 6523939.295 tau/day, 15101.711 timesteps/s
-98.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 6440046.660 tau/day, 14907.515 timesteps/s
+98.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.03338 | 0.034415 | 0.035278 | 0.4 | 51.97
-Bond | 0.0016546 | 0.0017538 | 0.001863 | 0.2 | 2.65
-Neigh | 0.0062997 | 0.0064718 | 0.0066252 | 0.2 | 9.77
-Comm | 0.011654 | 0.012875 | 0.013857 | 0.8 | 19.44
-Output | 0.00039363 | 0.00041753 | 0.00046754 | 0.1 | 0.63
-Modify | 0.0067155 | 0.0069018 | 0.0072353 | 0.3 | 10.42
-Other | | 0.003383 | | | 5.11
+Pair | 0.033971 | 0.034628 | 0.036162 | 0.5 | 51.62
+Bond | 0.001687 | 0.0017596 | 0.0018852 | 0.2 | 2.62
+Neigh | 0.0068789 | 0.0069902 | 0.0070932 | 0.1 | 10.42
+Comm | 0.011152 | 0.012883 | 0.013872 | 0.9 | 19.20
+Output | 0.00035501 | 0.00038034 | 0.00044274 | 0.2 | 0.57
+Modify | 0.0065997 | 0.0067009 | 0.0068605 | 0.1 | 9.99
+Other | | 0.003738 | | | 5.57
Nlocal: 300 ave 305 max 292 min
Histogram: 1 0 0 0 0 0 1 0 1 1
@@ -213,21 +213,21 @@ Step Temp E_pair E_mol TotEng Press
58000 0.43621486 -2.1097172 0.056706821 -1.617159 0.80497906
59000 0.44446312 -2.1103931 0.055606397 -1.610694 0.79904859
60000 0.43177211 -2.0985468 0.049687241 -1.6174473 0.81094066
-Loop time of 4.44409 on 4 procs for 60000 steps with 1200 atoms
+Loop time of 4.56204 on 4 procs for 60000 steps with 1200 atoms
-Performance: 5832469.978 tau/day, 13501.088 timesteps/s
+Performance: 5681665.051 tau/day, 13152.002 timesteps/s
99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.3453 | 2.4228 | 2.4713 | 3.0 | 54.52
-Bond | 0.084212 | 0.10413 | 0.11722 | 3.8 | 2.34
-Neigh | 0.61098 | 0.61843 | 0.62485 | 0.7 | 13.92
-Comm | 0.72832 | 0.81507 | 0.94114 | 9.7 | 18.34
-Output | 0.0012789 | 0.0013777 | 0.0016506 | 0.4 | 0.03
-Modify | 0.2745 | 0.28888 | 0.31551 | 3.0 | 6.50
-Other | | 0.1934 | | | 4.35
+Pair | 2.3705 | 2.4423 | 2.4948 | 2.9 | 53.54
+Bond | 0.084795 | 0.10292 | 0.11359 | 3.4 | 2.26
+Neigh | 0.63938 | 0.64418 | 0.64857 | 0.4 | 14.12
+Comm | 0.81947 | 0.8785 | 0.9618 | 5.7 | 19.26
+Output | 0.0012863 | 0.0013551 | 0.0015438 | 0.3 | 0.03
+Modify | 0.26717 | 0.27596 | 0.28816 | 1.5 | 6.05
+Other | | 0.2168 | | | 4.75
Nlocal: 300 ave 305 max 293 min
Histogram: 1 0 0 0 0 1 0 0 1 1
diff --git a/examples/min/log.15Feb16.min.box.g++.1 b/examples/min/log.5Oct16.min.box.g++.1
similarity index 87%
rename from examples/min/log.15Feb16.min.box.g++.1
rename to examples/min/log.5Oct16.min.box.g++.1
index 671ad77b7a6ba65cc22a21c0e94b4d9918c9b70d..29294567aef1722d02651e2368d6f6816f42b27c 100644
--- a/examples/min/log.15Feb16.min.box.g++.1
+++ b/examples/min/log.5Oct16.min.box.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d Lennard-Jones melt and subsequent energy minimization,
# followed by box relaxation to a target stress state
#
@@ -59,20 +59,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016275 -0.76569171 0 2.5318087 15.639335
900 3.4639203 -0.92788002 0 2.5317104 14.765912
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
-Loop time of 0.200459 on 1 procs for 1000 steps with 800 atoms
+Loop time of 0.202646 on 1 procs for 1000 steps with 800 atoms
-Performance: 2155054.114 tau/day, 4988.551 timesteps/s
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 2131796.155 tau/day, 4934.713 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.12873 | 0.12873 | 0.12873 | 0.0 | 64.22
-Neigh | 0.050699 | 0.050699 | 0.050699 | 0.0 | 25.29
-Comm | 0.0045221 | 0.0045221 | 0.0045221 | 0.0 | 2.26
-Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.04
-Modify | 0.011955 | 0.011955 | 0.011955 | 0.0 | 5.96
-Other | | 0.00447 | | | 2.23
+Pair | 0.12926 | 0.12926 | 0.12926 | 0.0 | 63.79
+Neigh | 0.051169 | 0.051169 | 0.051169 | 0.0 | 25.25
+Comm | 0.0044918 | 0.0044918 | 0.0044918 | 0.0 | 2.22
+Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.05
+Modify | 0.011879 | 0.011879 | 0.011879 | 0.0 | 5.86
+Other | | 0.005755 | | | 2.84
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -111,9 +111,9 @@ Step Temp E_pair E_mol TotEng Press
1400 0 -2.9131297 0 -2.9131297 -1.0962069
1450 0 -2.9167506 0 -2.9167506 -1.0259809
1475 0 -2.9169436 0 -2.9169436 -1.0125744
-Loop time of 0.239637 on 1 procs for 475 steps with 800 atoms
+Loop time of 0.232023 on 1 procs for 475 steps with 800 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -127,12 +127,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.19656 | 0.19656 | 0.19656 | 0.0 | 82.02
-Neigh | 0.021103 | 0.021103 | 0.021103 | 0.0 | 8.81
-Comm | 0.0028365 | 0.0028365 | 0.0028365 | 0.0 | 1.18
-Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03
-Modify | 0.002048 | 0.002048 | 0.002048 | 0.0 | 0.85
-Other | | 0.01702 | | | 7.10
+Pair | 0.18865 | 0.18865 | 0.18865 | 0.0 | 81.30
+Neigh | 0.020881 | 0.020881 | 0.020881 | 0.0 | 9.00
+Comm | 0.0028429 | 0.0028429 | 0.0028429 | 0.0 | 1.23
+Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03
+Modify | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 0.86
+Other | | 0.01758 | | | 7.58
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -157,16 +157,16 @@ thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
minimize 0.0 10.0e0 10000 100000
Memory usage per processor = 3.60343 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1475 0 -2.9169436 -1.0208231 -1.0043256 0.042048233 0 -2.9169436
1500 0 -2.9112018 1.4420862 1.4721681 0.065929095 -0.087730988 -2.9989327
1550 0 -2.9169778 1.5234769 1.5850923 0.063502312 -0.11432538 -3.0313032
1600 0 -2.924265 1.4545702 1.5281333 0.053590255 -0.12032598 -3.044591
1650 0 -2.9289538 1.4528452 1.5692678 0.038096542 -0.12516914 -3.054123
1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 -0.12731783 -3.060769
-Loop time of 0.112636 on 1 procs for 224 steps with 800 atoms
+Loop time of 0.109303 on 1 procs for 224 steps with 800 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -180,12 +180,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.090125 | 0.090125 | 0.090125 | 0.0 | 80.01
-Neigh | 0.0039701 | 0.0039701 | 0.0039701 | 0.0 | 3.52
-Comm | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.93
-Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.09
-Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.78
-Other | | 0.01652 | | | 14.66
+Pair | 0.086675 | 0.086675 | 0.086675 | 0.0 | 79.30
+Neigh | 0.0040114 | 0.0040114 | 0.0040114 | 0.0 | 3.67
+Comm | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.95
+Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.09
+Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.78
+Other | | 0.01662 | | | 15.21
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -203,12 +203,12 @@ fix 3 all box/relax aniso 1.5 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60343 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 0 -2.9334511
1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 9.09619e-05 -2.9335086
-Loop time of 0.000809908 on 1 procs for 1 steps with 800 atoms
+Loop time of 0.000785828 on 1 procs for 1 steps with 800 atoms
-123.5% CPU use with 1 MPI tasks x no OpenMP threads
+127.3% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -222,12 +222,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 81.87
+Pair | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 81.31
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.85
+Comm | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.76
Output | 0 | 0 | 0 | 0.0 | 0.00
-Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.79
-Other | | 0.0001335 | | | 16.49
+Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.79
+Other | | 0.0001347 | | | 17.14
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -247,16 +247,16 @@ fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60343 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 -3.5527137e-17 -2.9335996
1750 0 -2.9306696 0.95043712 1.984164 0.04474671 -0.014282691 -2.9449523
1800 0 -2.9328947 1.0034263 1.9908351 0.043891947 -0.017255878 -2.9501506
1850 0 -2.935585 0.98224846 1.9920507 0.047038767 -0.021070874 -2.9566559
1900 0 -2.9380757 0.96811097 1.9677247 0.068809483 -0.024274947 -2.9623506
1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 -0.025108208 -2.9642387
-Loop time of 0.100323 on 1 procs for 213 steps with 800 atoms
+Loop time of 0.0971339 on 1 procs for 213 steps with 800 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -270,12 +270,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.079344 | 0.079344 | 0.079344 | 0.0 | 79.09
-Neigh | 0.0028028 | 0.0028028 | 0.0028028 | 0.0 | 2.79
-Comm | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.87
-Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.13
-Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.77
-Other | | 0.0164 | | | 16.35
+Pair | 0.076124 | 0.076124 | 0.076124 | 0.0 | 78.37
+Neigh | 0.0027554 | 0.0027554 | 0.0027554 | 0.0 | 2.84
+Comm | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.88
+Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.13
+Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.80
+Other | | 0.0165 | | | 16.98
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -291,7 +291,7 @@ Dangerous builds = 0
minimize 0.0 1.0 10000 100000
Memory usage per processor = 3.60343 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 7.1054274e-17 -2.9391305
1950 0 -2.9397224 0.98880561 2.0105792 0.10042798 -0.0026601558 -2.9423825
2000 0 -2.9426513 0.99541675 1.9727175 0.13793826 -0.0055993834 -2.9482507
@@ -382,9 +382,9 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
6250 0 -3.0378032 0.99964291 1.9971778 0.033045048 -0.037140636 -3.0749439
6300 0 -3.0377782 0.9965492 1.9980669 0.032201395 -0.037170252 -3.0749485
6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 -0.037163869 -3.0749493
-Loop time of 2.34844 on 1 procs for 4401 steps with 800 atoms
+Loop time of 2.27089 on 1 procs for 4401 steps with 800 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -398,12 +398,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.9026 | 1.9026 | 1.9026 | 0.0 | 81.01
-Neigh | 0.027466 | 0.027466 | 0.027466 | 0.0 | 1.17
-Comm | 0.020059 | 0.020059 | 0.020059 | 0.0 | 0.85
-Output | 0.0028694 | 0.0028694 | 0.0028694 | 0.0 | 0.12
-Modify | 0.018381 | 0.018381 | 0.018381 | 0.0 | 0.78
-Other | | 0.3771 | | | 16.06
+Pair | 1.8251 | 1.8251 | 1.8251 | 0.0 | 80.37
+Neigh | 0.027037 | 0.027037 | 0.027037 | 0.0 | 1.19
+Comm | 0.019059 | 0.019059 | 0.019059 | 0.0 | 0.84
+Output | 0.0027676 | 0.0027676 | 0.0027676 | 0.0 | 0.12
+Modify | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.80
+Other | | 0.3786 | | | 16.67
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -419,7 +419,7 @@ Dangerous builds = 0
minimize 0.0 1.0e-2 10000 100000
Memory usage per processor = 3.60343 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 3.5527137e-17 -3.0377854
6350 0 -3.0377426 0.9995618 1.9997582 0.032364722 -4.5395813e-05 -3.037788
6400 0 -3.0377432 0.99984154 1.9998786 0.032403541 -4.5666168e-05 -3.0377889
@@ -454,7 +454,7 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
7850 0 -3.0378352 1.0000397 2.0000524 0.033753896 -7.5318252e-05 -3.0379105
7900 0 -3.0378354 1.0000486 2.0000488 0.033742064 -7.5113089e-05 -3.0379105
7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 -7.491864e-05 -3.0379105
-Loop time of 0.858773 on 1 procs for 1590 steps with 800 atoms
+Loop time of 0.831561 on 1 procs for 1590 steps with 800 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
@@ -470,12 +470,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.70479 | 0.70479 | 0.70479 | 0.0 | 82.07
-Neigh | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.06
-Comm | 0.0068367 | 0.0068367 | 0.0068367 | 0.0 | 0.80
-Output | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.12
-Modify | 0.0066617 | 0.0066617 | 0.0066617 | 0.0 | 0.78
-Other | | 0.139 | | | 16.19
+Pair | 0.67727 | 0.67727 | 0.67727 | 0.0 | 81.45
+Neigh | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06
+Comm | 0.0065284 | 0.0065284 | 0.0065284 | 0.0 | 0.79
+Output | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.12
+Modify | 0.0067346 | 0.0067346 | 0.0067346 | 0.0 | 0.81
+Other | | 0.1395 | | | 16.78
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -495,7 +495,7 @@ fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
minimize 0.0 1.0e-4 10000 100000
Memory usage per processor = 3.60343 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 0 -3.0378356
7950 0 -3.0378364 1.000001 2.0000015 0.03373689 8.3404927e-07 -3.0378356
8000 0 -3.0378364 0.99999791 2.0000025 0.033733241 8.1782018e-07 -3.0378356
@@ -515,9 +515,9 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
8700 0 -3.0378364 1 1.9999997 0.033725586 4.9116894e-09 -3.0378364
8750 0 -3.0378364 0.99999991 2 0.033725386 7.3634181e-10 -3.0378364
8753 0 -3.0378364 1 2 0.033725385 -1.0901182e-09 -3.0378364
-Loop time of 0.461345 on 1 procs for 849 steps with 800 atoms
+Loop time of 0.445577 on 1 procs for 849 steps with 800 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -531,12 +531,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.37917 | 0.37917 | 0.37917 | 0.0 | 82.19
+Pair | 0.36325 | 0.36325 | 0.36325 | 0.0 | 81.52
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0035837 | 0.0035837 | 0.0035837 | 0.0 | 0.78
-Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.12
-Modify | 0.0036094 | 0.0036094 | 0.0036094 | 0.0 | 0.78
-Other | | 0.07445 | | | 16.14
+Comm | 0.0034921 | 0.0034921 | 0.0034921 | 0.0 | 0.78
+Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12
+Modify | 0.0036132 | 0.0036132 | 0.0036132 | 0.0 | 0.81
+Other | | 0.07469 | | | 16.76
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/min/log.15Feb16.min.box.g++.4 b/examples/min/log.5Oct16.min.box.g++.4
similarity index 87%
rename from examples/min/log.15Feb16.min.box.g++.4
rename to examples/min/log.5Oct16.min.box.g++.4
index d757f0c635513ea1c4df123e8f29a677cccd391e..090b5ad79cce044db4873812aa99d8530722fa05 100644
--- a/examples/min/log.15Feb16.min.box.g++.4
+++ b/examples/min/log.5Oct16.min.box.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d Lennard-Jones melt and subsequent energy minimization,
# followed by box relaxation to a target stress state
#
@@ -59,20 +59,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016408 -0.76570603 0 2.5318077 15.639259
900 3.4621697 -0.92610292 0 2.5317391 14.773473
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
-Loop time of 0.0697336 on 4 procs for 1000 steps with 800 atoms
+Loop time of 0.066087 on 4 procs for 1000 steps with 800 atoms
-Performance: 6195003.241 tau/day, 14340.285 timesteps/s
-100.0% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 6536837.061 tau/day, 15131.567 timesteps/s
+98.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.033633 | 0.034047 | 0.03476 | 0.2 | 48.82
-Neigh | 0.01311 | 0.01343 | 0.013635 | 0.2 | 19.26
-Comm | 0.014188 | 0.014708 | 0.015157 | 0.4 | 21.09
-Output | 0.00019526 | 0.00020427 | 0.00022554 | 0.1 | 0.29
-Modify | 0.0031531 | 0.0032287 | 0.0034115 | 0.2 | 4.63
-Other | | 0.004116 | | | 5.90
+Pair | 0.032169 | 0.032534 | 0.032995 | 0.2 | 49.23
+Neigh | 0.013092 | 0.013286 | 0.01348 | 0.1 | 20.10
+Comm | 0.011925 | 0.012799 | 0.013343 | 0.5 | 19.37
+Output | 0.00017333 | 0.00018448 | 0.00021172 | 0.1 | 0.28
+Modify | 0.0029421 | 0.0029953 | 0.0030239 | 0.1 | 4.53
+Other | | 0.004288 | | | 6.49
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
@@ -107,9 +107,9 @@ Step Temp E_pair E_mol TotEng Press
1200 0 -2.8831122 0 -2.8831122 -1.1004001
1250 0 -2.8877971 0 -2.8877971 -1.0596414
1300 0 -2.8887969 0 -2.8887969 -1.0448381
-Loop time of 0.0555401 on 4 procs for 300 steps with 800 atoms
+Loop time of 0.0501025 on 4 procs for 300 steps with 800 atoms
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -123,12 +123,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.032524 | 0.033133 | 0.033955 | 0.3 | 59.66
-Neigh | 0.0036891 | 0.0038166 | 0.0038748 | 0.1 | 6.87
-Comm | 0.0073385 | 0.0081375 | 0.0089004 | 0.6 | 14.65
-Output | 8.5831e-05 | 9.042e-05 | 0.0001018 | 0.1 | 0.16
-Modify | 0.00034714 | 0.0003776 | 0.00040054 | 0.1 | 0.68
-Other | | 0.009985 | | | 17.98
+Pair | 0.030059 | 0.030357 | 0.030755 | 0.2 | 60.59
+Neigh | 0.0037379 | 0.0037849 | 0.0038264 | 0.1 | 7.55
+Comm | 0.0061991 | 0.0067289 | 0.0071735 | 0.5 | 13.43
+Output | 7.3195e-05 | 7.7724e-05 | 8.9407e-05 | 0.1 | 0.16
+Modify | 0.00036192 | 0.00037038 | 0.00037956 | 0.0 | 0.74
+Other | | 0.008784 | | | 17.53
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2
@@ -153,14 +153,14 @@ thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
minimize 0.0 10.0e0 10000 100000
Memory usage per processor = 3.60176 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1300 0 -2.8887969 -0.93904343 -1.1506328 -0.0037265764 0 -2.8887969
1350 0 -2.889313 1.555657 1.4414453 -0.025585726 -0.10933729 -2.9986503
1400 0 -2.8958621 1.5320803 1.476774 0.0041557664 -0.1208966 -3.0167587
1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 -0.12088872 -3.0171446
-Loop time of 0.0181124 on 4 procs for 103 steps with 800 atoms
+Loop time of 0.0163901 on 4 procs for 103 steps with 800 atoms
-93.8% CPU use with 4 MPI tasks x no OpenMP threads
+97.6% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -174,12 +174,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0093105 | 0.0095073 | 0.009722 | 0.1 | 52.49
-Neigh | 0.0010061 | 0.00104 | 0.0010571 | 0.1 | 5.74
-Comm | 0.0019989 | 0.0022128 | 0.0024509 | 0.3 | 12.22
-Output | 7.2956e-05 | 7.4506e-05 | 7.9155e-05 | 0.0 | 0.41
-Modify | 8.9645e-05 | 0.00010043 | 0.00010562 | 0.1 | 0.55
-Other | | 0.005177 | | | 28.58
+Pair | 0.0086238 | 0.0087494 | 0.0088425 | 0.1 | 53.38
+Neigh | 0.00099087 | 0.0010223 | 0.0010412 | 0.1 | 6.24
+Comm | 0.0017323 | 0.0018613 | 0.002028 | 0.3 | 11.36
+Output | 7.3195e-05 | 7.4625e-05 | 7.8917e-05 | 0.0 | 0.46
+Modify | 9.7513e-05 | 0.00010496 | 0.00011063 | 0.1 | 0.64
+Other | | 0.004578 | | | 27.93
Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 0 0 0 2 0 0 0 1
@@ -197,10 +197,10 @@ fix 3 all box/relax aniso 1.5 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60176 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 0 -2.8962558
1404 0 -2.8963678 1.49615 1.499767 0.0037848845 9.6365079e-05 -2.8962714
-Loop time of 0.000356197 on 4 procs for 1 steps with 800 atoms
+Loop time of 0.000319898 on 4 procs for 1 steps with 800 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -216,12 +216,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.00017381 | 0.0001772 | 0.00018167 | 0.0 | 49.75
+Pair | 0.00016475 | 0.0001657 | 0.00016618 | 0.0 | 51.80
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 3.314e-05 | 3.7372e-05 | 4.0054e-05 | 0.0 | 10.49
+Comm | 2.9802e-05 | 3.1531e-05 | 3.4094e-05 | 0.0 | 9.86
Output | 0 | 0 | 0 | 0.0 | 0.00
-Modify | 2.1458e-06 | 2.6226e-06 | 3.0994e-06 | 0.0 | 0.74
-Other | | 0.000139 | | | 39.02
+Modify | 2.1458e-06 | 2.563e-06 | 3.3379e-06 | 0.0 | 0.80
+Other | | 0.0001201 | | | 37.54
Nlocal: 200 ave 202 max 197 min
Histogram: 1 0 0 0 0 0 1 0 1 1
@@ -241,15 +241,15 @@ fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60176 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1404 0 -2.8963678 1.49615 1.499767 0.0037848845 -7.1054274e-17 -2.8963678
1450 0 -2.8925305 0.94584654 2.0945709 -0.029336194 -0.016086454 -2.9086169
1500 0 -2.8975934 1.0123866 2.009477 -0.036498498 -0.01841842 -2.9160118
1550 0 -2.903576 1.0046986 1.9380791 -0.037683327 -0.020970768 -2.9245468
1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 -0.024234721 -2.9303646
-Loop time of 0.0329762 on 4 procs for 188 steps with 800 atoms
+Loop time of 0.0294311 on 4 procs for 188 steps with 800 atoms
-100.1% CPU use with 4 MPI tasks x no OpenMP threads
+101.1% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -263,12 +263,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.017398 | 0.017577 | 0.017932 | 0.2 | 53.30
-Neigh | 0.00051427 | 0.00052792 | 0.00054002 | 0.0 | 1.60
-Comm | 0.0033214 | 0.0037473 | 0.0040131 | 0.4 | 11.36
-Output | 0.00013399 | 0.00013644 | 0.00014377 | 0.0 | 0.41
-Modify | 0.00018668 | 0.00020236 | 0.00021911 | 0.1 | 0.61
-Other | | 0.01079 | | | 32.71
+Pair | 0.016194 | 0.016255 | 0.0163 | 0.0 | 55.23
+Neigh | 0.00050688 | 0.0005179 | 0.00053 | 0.0 | 1.76
+Comm | 0.0030935 | 0.0031458 | 0.0031939 | 0.1 | 10.69
+Output | 0.00011897 | 0.00012201 | 0.00013018 | 0.0 | 0.41
+Modify | 0.00016952 | 0.0001781 | 0.00018668 | 0.0 | 0.61
+Other | | 0.009212 | | | 31.30
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
@@ -284,7 +284,7 @@ Dangerous builds = 0
minimize 0.0 1.0 10000 100000
Memory usage per processor = 3.60176 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 3.5527137e-17 -2.9061298
1600 0 -2.9046586 1.0529014 2.0593731 -0.050860896 -0.0020973121 -2.9067559
1650 0 -2.9077781 0.98217454 2.0557227 -0.053762924 -0.0037318755 -2.91151
@@ -378,9 +378,9 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
6050 0 -3.0313105 0.9590106 1.959899 0.10814531 -0.084790331 -3.1161008
6100 0 -3.0313244 0.9580272 1.9605104 0.10879691 -0.08493735 -3.1162617
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -0.084945274 -3.1162837
-Loop time of 0.917613 on 4 procs for 4538 steps with 800 atoms
+Loop time of 0.833589 on 4 procs for 4538 steps with 800 atoms
-99.6% CPU use with 4 MPI tasks x no OpenMP threads
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -394,12 +394,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.49716 | 0.5033 | 0.51238 | 0.9 | 54.85
-Neigh | 0.0065906 | 0.0068512 | 0.0069604 | 0.2 | 0.75
-Comm | 0.094408 | 0.10467 | 0.11346 | 2.5 | 11.41
-Output | 0.0040958 | 0.0041735 | 0.0043962 | 0.2 | 0.45
-Modify | 0.0052106 | 0.0053825 | 0.0055635 | 0.2 | 0.59
-Other | | 0.2932 | | | 31.96
+Pair | 0.45739 | 0.47006 | 0.47928 | 1.2 | 56.39
+Neigh | 0.006587 | 0.0068482 | 0.0069439 | 0.2 | 0.82
+Comm | 0.089155 | 0.097262 | 0.11111 | 2.7 | 11.67
+Output | 0.0035946 | 0.0036807 | 0.0039296 | 0.2 | 0.44
+Modify | 0.0051167 | 0.0053424 | 0.005434 | 0.2 | 0.64
+Other | | 0.2504 | | | 30.04
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
@@ -415,7 +415,7 @@ Dangerous builds = 0
minimize 0.0 1.0e-2 10000 100000
Memory usage per processor = 3.60176 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -3.5527137e-17 -3.0313384
6150 0 -3.0304428 0.9947235 1.9969091 0.10935746 -0.00091797415 -3.0313608
6200 0 -3.0303022 1.0001878 2.000297 0.10984247 -0.0010859161 -3.0313882
@@ -448,9 +448,9 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
7550 0 -3.0303533 1.0000018 1.9999949 0.10769873 -0.0010415749 -3.0313949
7600 0 -3.0303529 1.0000017 2.0000034 0.10770161 -0.0010419517 -3.0313949
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 -0.0010421819 -3.0313949
-Loop time of 0.320295 on 4 procs for 1477 steps with 800 atoms
+Loop time of 0.279601 on 4 procs for 1477 steps with 800 atoms
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -464,12 +464,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.16982 | 0.17493 | 0.18263 | 1.2 | 54.61
+Pair | 0.15759 | 0.16061 | 0.16246 | 0.5 | 57.44
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.032802 | 0.041339 | 0.047369 | 2.7 | 12.91
-Output | 0.0013659 | 0.0013915 | 0.0014555 | 0.1 | 0.43
-Modify | 0.0018022 | 0.0019018 | 0.0019994 | 0.2 | 0.59
-Other | | 0.1007 | | | 31.45
+Comm | 0.026405 | 0.029149 | 0.033293 | 1.5 | 10.43
+Output | 0.0011969 | 0.0012203 | 0.0012867 | 0.1 | 0.44
+Modify | 0.0017877 | 0.0018381 | 0.0019131 | 0.1 | 0.66
+Other | | 0.08679 | | | 31.04
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
@@ -489,7 +489,7 @@ fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
minimize 0.0 1.0e-4 10000 100000
Memory usage per processor = 3.60176 Mbytes
-Step Temp PotEng Pxx Pyy Pxy 3 emin
+Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 3.5527137e-17 -3.0303527
7650 0 -3.030353 0.9999904 2.0000076 0.10770145 2.9878713e-07 -3.0303527
7700 0 -3.0303532 1.0000001 1.9999991 0.10770283 4.6315231e-07 -3.0303527
@@ -504,9 +504,9 @@ Step Temp PotEng Pxx Pyy Pxy 3 emin
8150 0 -3.0303532 1.0000003 2.0000002 0.10770398 -1.4421314e-09 -3.0303532
8200 0 -3.0303532 1.0000001 2.0000001 0.10770407 7.0744514e-10 -3.0303532
8201 0 -3.0303532 0.99999993 2 0.10770406 3.9670625e-09 -3.0303532
-Loop time of 0.129254 on 4 procs for 594 steps with 800 atoms
+Loop time of 0.118568 on 4 procs for 594 steps with 800 atoms
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@@ -520,12 +520,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.068712 | 0.07072 | 0.073833 | 0.7 | 54.71
+Pair | 0.063769 | 0.065702 | 0.068746 | 0.7 | 55.41
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.01326 | 0.016652 | 0.019008 | 1.7 | 12.88
-Output | 0.00053024 | 0.00053924 | 0.00056386 | 0.1 | 0.42
-Modify | 0.00071311 | 0.00077671 | 0.00081825 | 0.2 | 0.60
-Other | | 0.04057 | | | 31.39
+Comm | 0.011877 | 0.015052 | 0.017311 | 1.6 | 12.69
+Output | 0.0004735 | 0.00048357 | 0.00051045 | 0.1 | 0.41
+Modify | 0.00073504 | 0.00075912 | 0.00081396 | 0.1 | 0.64
+Other | | 0.03657 | | | 30.84
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/min/log.15Feb16.min.g++.1 b/examples/min/log.5Oct16.min.g++.1
similarity index 80%
rename from examples/min/log.15Feb16.min.g++.1
rename to examples/min/log.5Oct16.min.g++.1
index 478289285c8ff62824c63ddeef229b7961f1abcb..9d386932749c58f5f91ed3802d63d3a7b10b323c 100644
--- a/examples/min/log.15Feb16.min.g++.1
+++ b/examples/min/log.5Oct16.min.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
@@ -58,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016275 -0.76569171 0 2.5318087 15.639335
900 3.4639203 -0.92788002 0 2.5317104 14.765912
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
-Loop time of 0.200054 on 1 procs for 1000 steps with 800 atoms
+Loop time of 0.201747 on 1 procs for 1000 steps with 800 atoms
-Performance: 2159417.710 tau/day, 4998.652 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 2141296.412 tau/day, 4956.705 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.12834 | 0.12834 | 0.12834 | 0.0 | 64.15
-Neigh | 0.051023 | 0.051023 | 0.051023 | 0.0 | 25.50
-Comm | 0.0045159 | 0.0045159 | 0.0045159 | 0.0 | 2.26
-Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.05
-Modify | 0.011642 | 0.011642 | 0.011642 | 0.0 | 5.82
-Other | | 0.004437 | | | 2.22
+Pair | 0.12879 | 0.12879 | 0.12879 | 0.0 | 63.84
+Neigh | 0.051049 | 0.051049 | 0.051049 | 0.0 | 25.30
+Comm | 0.0043695 | 0.0043695 | 0.0043695 | 0.0 | 2.17
+Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04
+Modify | 0.011838 | 0.011838 | 0.011838 | 0.0 | 5.87
+Other | | 0.005622 | | | 2.79
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -104,9 +104,9 @@ Step Temp E_pair E_mol TotEng Press
1400 3.3256788 -2.9131297 0 0.40839199 1.7078217
1450 3.3256788 -2.9167506 0 0.40477104 1.7780477
1475 3.3256788 -2.9169436 0 0.4045781 1.7914542
-Loop time of 0.241237 on 1 procs for 475 steps with 800 atoms
+Loop time of 0.231352 on 1 procs for 475 steps with 800 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -120,12 +120,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.1979 | 0.1979 | 0.1979 | 0.0 | 82.04
-Neigh | 0.021076 | 0.021076 | 0.021076 | 0.0 | 8.74
-Comm | 0.0028479 | 0.0028479 | 0.0028479 | 0.0 | 1.18
-Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.04
-Modify | 0.002037 | 0.002037 | 0.002037 | 0.0 | 0.84
-Other | | 0.01728 | | | 7.16
+Pair | 0.18807 | 0.18807 | 0.18807 | 0.0 | 81.29
+Neigh | 0.02088 | 0.02088 | 0.02088 | 0.0 | 9.03
+Comm | 0.0028048 | 0.0028048 | 0.0028048 | 0.0 | 1.21
+Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03
+Modify | 0.0020773 | 0.0020773 | 0.0020773 | 0.0 | 0.90
+Other | | 0.01745 | | | 7.54
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/min/log.15Feb16.min.g++.4 b/examples/min/log.5Oct16.min.g++.4
similarity index 79%
rename from examples/min/log.15Feb16.min.g++.4
rename to examples/min/log.5Oct16.min.g++.4
index ae22d29997a5409a70d6085282f7a3da06111bb1..c58633b77c8bebe554ae62c8a0dcfbc53aa5bdd4 100644
--- a/examples/min/log.15Feb16.min.g++.4
+++ b/examples/min/log.5Oct16.min.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
@@ -58,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016408 -0.76570603 0 2.5318077 15.639259
900 3.4621697 -0.92610292 0 2.5317391 14.773473
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
-Loop time of 0.0792709 on 4 procs for 1000 steps with 800 atoms
+Loop time of 0.162444 on 4 procs for 1000 steps with 800 atoms
-Performance: 5449666.950 tau/day, 12614.970 timesteps/s
-94.3% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2659379.051 tau/day, 6155.970 timesteps/s
+78.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.033109 | 0.03398 | 0.035743 | 0.6 | 42.87
-Neigh | 0.013423 | 0.013508 | 0.013607 | 0.1 | 17.04
-Comm | 0.019584 | 0.022177 | 0.023639 | 1.0 | 27.98
-Output | 0.0001688 | 0.00018328 | 0.00020313 | 0.1 | 0.23
-Modify | 0.0031462 | 0.0032172 | 0.0032594 | 0.1 | 4.06
-Other | | 0.006205 | | | 7.83
+Pair | 0.032602 | 0.033969 | 0.034999 | 0.5 | 20.91
+Neigh | 0.013433 | 0.013719 | 0.013862 | 0.1 | 8.45
+Comm | 0.08291 | 0.088224 | 0.099287 | 2.2 | 54.31
+Output | 0.00084209 | 0.00093055 | 0.00097394 | 0.2 | 0.57
+Modify | 0.0030942 | 0.0033001 | 0.0035179 | 0.3 | 2.03
+Other | | 0.0223 | | | 13.73
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
@@ -100,9 +100,9 @@ Step Temp E_pair E_mol TotEng Press
1200 3.3058424 -2.8831122 0 0.41859789 1.6869035
1250 3.3058424 -2.8877971 0 0.413913 1.7276622
1300 3.3058424 -2.8887969 0 0.41291311 1.7424655
-Loop time of 0.053865 on 4 procs for 300 steps with 800 atoms
+Loop time of 0.048058 on 4 procs for 300 steps with 800 atoms
-98.4% CPU use with 4 MPI tasks x no OpenMP threads
+98.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@@ -116,12 +116,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.032029 | 0.032993 | 0.034442 | 0.5 | 61.25
-Neigh | 0.0037003 | 0.0038341 | 0.0038917 | 0.1 | 7.12
-Comm | 0.0051906 | 0.0071514 | 0.0082016 | 1.4 | 13.28
-Output | 8.1778e-05 | 8.5294e-05 | 9.5844e-05 | 0.1 | 0.16
-Modify | 0.00035262 | 0.00036818 | 0.00039029 | 0.1 | 0.68
-Other | | 0.009433 | | | 17.51
+Pair | 0.03076 | 0.031581 | 0.032226 | 0.3 | 65.71
+Neigh | 0.0037913 | 0.0038914 | 0.0039353 | 0.1 | 8.10
+Comm | 0.004194 | 0.0049016 | 0.0058777 | 1.0 | 10.20
+Output | 6.3181e-05 | 6.6817e-05 | 7.7009e-05 | 0.1 | 0.14
+Modify | 0.00035 | 0.00036556 | 0.0003829 | 0.1 | 0.76
+Other | | 0.007252 | | | 15.09
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2
diff --git a/examples/msst/log.15Feb16.msst.g++.1 b/examples/msst/log.5Oct16.msst.g++.1
similarity index 84%
rename from examples/msst/log.15Feb16.msst.g++.1
rename to examples/msst/log.5Oct16.msst.g++.1
index fa20c76530dcb6f81d01c3d682566b69ba7fa8df..64af9958968bbbaeac68070cc059be6c952b033a 100644
--- a/examples/msst/log.15Feb16.msst.g++.1
+++ b/examples/msst/log.5Oct16.msst.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# LJ test of msst shock dynamics
# Energy in eV, time in ps, distance in angstroms.
@@ -43,7 +43,7 @@ Neighbor list info ...
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 17 17 17
-Memory usage per processor = 7.53726 Mbytes
+Memory usage per processor = 8.03726 Mbytes
Step Temp E_pair E_mol TotEng Press
0 600 -1943.9014 0 -134.75058 992.06384
10 586.44651 -1917.3971 0 -149.11346 1306.17
@@ -56,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press
80 300.28534 -1056.589 0 -151.15321 8324.8812
90 305.83368 -1073.3097 0 -151.14426 8175.2478
100 304.06857 -1067.9843 0 -151.14112 8191.234
-Loop time of 3.56196 on 1 procs for 100 steps with 23328 atoms
+Loop time of 3.5066 on 1 procs for 100 steps with 23328 atoms
-Performance: 4.851 ns/day, 4.947 hours/ns, 28.074 timesteps/s
+Performance: 4.928 ns/day, 4.870 hours/ns, 28.518 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.404 | 3.404 | 3.404 | 0.0 | 95.56
-Neigh | 0.069748 | 0.069748 | 0.069748 | 0.0 | 1.96
-Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 0.57
-Output | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.03
-Modify | 0.03792 | 0.03792 | 0.03792 | 0.0 | 1.06
-Other | | 0.02909 | | | 0.82
+Pair | 3.3534 | 3.3534 | 3.3534 | 0.0 | 95.63
+Neigh | 0.066456 | 0.066456 | 0.066456 | 0.0 | 1.90
+Comm | 0.01981 | 0.01981 | 0.01981 | 0.0 | 0.56
+Output | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.03
+Modify | 0.037752 | 0.037752 | 0.037752 | 0.0 | 1.08
+Other | | 0.02825 | | | 0.81
Nlocal: 23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -118,8 +118,8 @@ Fix MSST v0 = 8.97521e+05
Fix MSST p0 = 8.10679e+03
Fix MSST e0 = to be -1.51141e+02
Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02
-Memory usage per processor = 7.54369 Mbytes
-Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
+Memory usage per processor = 8.04369 Mbytes
+Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318
110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721
120 295.64308 891.43821 -1042.72 96.4602 96.4602 96.340496 8431.6742 8379.2441 8331.5304 -151.28174 1.3655893 56.776734 0.034747125 -1.119263 2.3808018
@@ -131,20 +131,20 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos ms
180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622
190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999
200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149
-Loop time of 4.87683 on 1 procs for 100 steps with 23328 atoms
+Loop time of 4.74363 on 1 procs for 100 steps with 23328 atoms
-Performance: 3.543 ns/day, 6.773 hours/ns, 20.505 timesteps/s
+Performance: 3.643 ns/day, 6.588 hours/ns, 21.081 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.4604 | 3.4604 | 3.4604 | 0.0 | 70.96
-Neigh | 0.13708 | 0.13708 | 0.13708 | 0.0 | 2.81
-Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 0.37
-Output | 0.01176 | 0.01176 | 0.01176 | 0.0 | 0.24
-Modify | 1.219 | 1.219 | 1.219 | 0.0 | 25.00
-Other | | 0.03037 | | | 0.62
+Pair | 3.366 | 3.366 | 3.366 | 0.0 | 70.96
+Neigh | 0.13476 | 0.13476 | 0.13476 | 0.0 | 2.84
+Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.37
+Output | 0.011465 | 0.011465 | 0.011465 | 0.0 | 0.24
+Modify | 1.1866 | 1.1866 | 1.1866 | 0.0 | 25.01
+Other | | 0.02743 | | | 0.58
Nlocal: 23328 ave 23328 max 23328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/msst/log.15Feb16.msst.g++.4 b/examples/msst/log.5Oct16.msst.g++.4
similarity index 82%
rename from examples/msst/log.15Feb16.msst.g++.4
rename to examples/msst/log.5Oct16.msst.g++.4
index 7cbebcd5d3317f0fbbb7f71b6123ea1793e57142..6026141acea6566481e2c771e59c04c89f8fa7e4 100644
--- a/examples/msst/log.15Feb16.msst.g++.4
+++ b/examples/msst/log.5Oct16.msst.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# LJ test of msst shock dynamics
# Energy in eV, time in ps, distance in angstroms.
@@ -43,7 +43,7 @@ Neighbor list info ...
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 17 17 17
-Memory usage per processor = 4.74184 Mbytes
+Memory usage per processor = 5.24184 Mbytes
Step Temp E_pair E_mol TotEng Press
0 600 -1943.9014 0 -134.75058 992.06384
10 586.47212 -1917.4465 0 -149.08565 1305.7368
@@ -56,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press
80 299.37658 -1053.8476 0 -151.1519 8352.9467
90 304.24026 -1068.4941 0 -151.13319 8218.1594
100 301.9683 -1061.6332 0 -151.12284 8244.1277
-Loop time of 0.933348 on 4 procs for 100 steps with 23328 atoms
+Loop time of 0.933851 on 4 procs for 100 steps with 23328 atoms
-Performance: 18.514 ns/day, 1.296 hours/ns, 107.141 timesteps/s
-99.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 18.504 ns/day, 1.297 hours/ns, 107.083 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.86277 | 0.86536 | 0.87057 | 0.3 | 92.72
-Neigh | 0.017456 | 0.017565 | 0.017691 | 0.1 | 1.88
-Comm | 0.026787 | 0.033015 | 0.037011 | 2.1 | 3.54
-Output | 0.00049233 | 0.00060636 | 0.00074911 | 0.4 | 0.06
-Modify | 0.0094292 | 0.0099058 | 0.010101 | 0.3 | 1.06
-Other | | 0.0069 | | | 0.74
+Pair | 0.83046 | 0.85727 | 0.86953 | 1.7 | 91.80
+Neigh | 0.01685 | 0.017314 | 0.017519 | 0.2 | 1.85
+Comm | 0.028471 | 0.041764 | 0.070721 | 8.3 | 4.47
+Output | 0.00049806 | 0.00062126 | 0.00067735 | 0.3 | 0.07
+Modify | 0.0090787 | 0.009689 | 0.0099437 | 0.4 | 1.04
+Other | | 0.007188 | | | 0.77
Nlocal: 5832 ave 5850 max 5813 min
Histogram: 1 0 0 0 1 1 0 0 0 1
@@ -118,8 +118,8 @@ Fix MSST v0 = 8.97521e+05
Fix MSST p0 = 8.18624e+03
Fix MSST e0 = to be -1.51123e+02
Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02
-Memory usage per processor = 4.74184 Mbytes
-Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
+Memory usage per processor = 5.24184 Mbytes
+Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034
110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557
120 295.97607 892.44225 -1043.7239 96.4602 96.4602 96.340904 8377.6797 8385.921 8378.3042 -151.28169 1.3584606 24.672199 0.034628719 -1.1192655 2.2953307
@@ -131,20 +131,20 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos ms
180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462
190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801
200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378
-Loop time of 1.2639 on 4 procs for 100 steps with 23328 atoms
+Loop time of 1.23008 on 4 procs for 100 steps with 23328 atoms
-Performance: 13.672 ns/day, 1.755 hours/ns, 79.120 timesteps/s
-99.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 14.048 ns/day, 1.708 hours/ns, 81.295 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.86747 | 0.87285 | 0.87567 | 0.3 | 69.06
-Neigh | 0.035299 | 0.03557 | 0.035746 | 0.1 | 2.81
-Comm | 0.028839 | 0.031931 | 0.038177 | 2.0 | 2.53
-Output | 0.0037065 | 0.0037336 | 0.0038128 | 0.1 | 0.30
-Modify | 0.31184 | 0.31328 | 0.31455 | 0.2 | 24.79
-Other | | 0.006528 | | | 0.52
+Pair | 0.83631 | 0.84345 | 0.85189 | 0.8 | 68.57
+Neigh | 0.033866 | 0.03409 | 0.034339 | 0.1 | 2.77
+Comm | 0.029796 | 0.038609 | 0.045779 | 3.5 | 3.14
+Output | 0.0036259 | 0.0036446 | 0.0036905 | 0.0 | 0.30
+Modify | 0.30399 | 0.30447 | 0.30495 | 0.1 | 24.75
+Other | | 0.00582 | | | 0.47
Nlocal: 5832 ave 5874 max 5803 min
Histogram: 2 0 0 0 0 1 0 0 0 1
diff --git a/examples/nb3b/log.15Feb16.nb3b.g++.1 b/examples/nb3b/log.5Oct16.nb3b.g++.1
similarity index 77%
rename from examples/nb3b/log.15Feb16.nb3b.g++.1
rename to examples/nb3b/log.5Oct16.nb3b.g++.1
index 2259aa3920b24525389fd1303f1cef225a98866b..a156b3400c40924a79d7ab2053e5a972826640f9 100644
--- a/examples/nb3b/log.15Feb16.nb3b.g++.1
+++ b/examples/nb3b/log.5Oct16.nb3b.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# test of NB3B pair style with pair hybrid and KSpace solver
units real
@@ -25,7 +25,7 @@ read_data data.nb3b
pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0
pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H
-Reading potential file MOH.nb3b.harmonic with DATE: 2013-06-28
+Reading potential file MOH.nb3b.harmonic with DATE: 2016-07-29
pair_modify mix arithmetic
pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869
@@ -59,9 +59,9 @@ thermo 50
minimize 1.0e-06 1.0e-08 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
EwaldDisp initialization ...
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220)
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
G vector = 0.269426
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220)
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
Neighbor list info ...
4 neighbor list requests
update every 1 steps, delay 0 steps, check yes
@@ -70,19 +70,19 @@ Neighbor list info ...
ghost atom cutoff = 12
binsize = 6 -> bins = 4 4 4
vectors: nbox = 6, nkvec = 478
-Memory usage per processor = 16.5817 Mbytes
+Memory usage per processor = 17.039 Mbytes
Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume
- 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72809 22.5907 22.359 23.4708 0 0 0 11855.229
- 4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.4299 22.5907 22.359 23.4708 0 0 0 11855.229
-Loop time of 0.848486 on 1 procs for 4 steps with 1400 atoms
+ 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72822 22.5907 22.359 23.4708 0 0 0 11855.229
+ 4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.43 22.5907 22.359 23.4708 0 0 0 11855.229
+Loop time of 0.434716 on 1 procs for 4 steps with 1400 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
- -61505.9829 -61506.5882212 -61506.6041431
- Force two-norm initial, final = 17.893 3.40908
+ -61505.9829 -61506.5882615 -61506.60415
+ Force two-norm initial, final = 17.893 3.40909
Force max component initial, final = 0.757547 0.131738
Final line search alpha, max atom move = 0.394559 0.0519786
Iterations, force evaluations = 4 8
@@ -90,14 +90,14 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.77228 | 0.77228 | 0.77228 | 0.0 | 91.02
-Bond | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.04
-Kspace | 0.074903 | 0.074903 | 0.074903 | 0.0 | 8.83
+Pair | 0.35925 | 0.35925 | 0.35925 | 0.0 | 82.64
+Bond | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.07
+Kspace | 0.074097 | 0.074097 | 0.074097 | 0.0 | 17.04
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.07
+Comm | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.14
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0.0004158 | | | 0.05
+Other | | 0.0004592 | | | 0.11
Nlocal: 1400 ave 1400 max 1400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -123,9 +123,9 @@ fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0
run 100
EwaldDisp initialization ...
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220)
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
G vector = 0.269426
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220)
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
Neighbor list info ...
4 neighbor list requests
update every 1 steps, delay 5 steps, check yes
@@ -133,28 +133,28 @@ Neighbor list info ...
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 4 4 4
-Memory usage per processor = 16.2067 Mbytes
+Memory usage per processor = 16.664 Mbytes
Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume
- 4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.147 22.5907 22.359 23.4708 0 0 0 11855.229
+ 4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.1472 22.5907 22.359 23.4708 0 0 0 11855.229
50 -58769.885 1186.4036 284.49881 -59956.289 309.92499 0 0 0 6168.8458 -20249.062 -46185.998 21737.807 22.5907 22.359 23.4708 0 0 0 11855.229
100 -58865.196 1242.7057 298 -60107.902 371.56168 0 0 0 6422.4016 -20716.005 -46185.86 22887.006 22.5907 22.359 23.4708 0 0 0 11855.229
104 -58865.334 1260.1244 302.177 -60125.458 386.24491 0 0 0 6377.3686 -20705.327 -46183.745 19154.01 22.5907 22.359 23.4708 0 0 0 11855.229
-Loop time of 17.467 on 1 procs for 100 steps with 1400 atoms
+Loop time of 7.88523 on 1 procs for 100 steps with 1400 atoms
-Performance: 0.495 ns/day, 48.519 hours/ns, 5.725 timesteps/s
+Performance: 1.096 ns/day, 21.903 hours/ns, 12.682 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 16.477 | 16.477 | 16.477 | 0.0 | 94.33
-Bond | 0.0069525 | 0.0069525 | 0.0069525 | 0.0 | 0.04
-Kspace | 0.84704 | 0.84704 | 0.84704 | 0.0 | 4.85
-Neigh | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.60
-Comm | 0.015078 | 0.015078 | 0.015078 | 0.0 | 0.09
-Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00
-Modify | 0.0071354 | 0.0071354 | 0.0071354 | 0.0 | 0.04
-Other | | 0.008824 | | | 0.05
+Pair | 6.9318 | 6.9318 | 6.9318 | 0.0 | 87.91
+Bond | 0.0063558 | 0.0063558 | 0.0063558 | 0.0 | 0.08
+Kspace | 0.81841 | 0.81841 | 0.81841 | 0.0 | 10.38
+Neigh | 0.1015 | 0.1015 | 0.1015 | 0.0 | 1.29
+Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 0.17
+Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00
+Modify | 0.0064344 | 0.0064344 | 0.0064344 | 0.0 | 0.08
+Other | | 0.007411 | | | 0.09
Nlocal: 1400 ave 1400 max 1400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -170,4 +170,4 @@ Ave neighs/atom = 850.439
Ave special neighs/atom = 0.8
Neighbor list builds = 2
Dangerous builds = 0
-Total wall time: 0:00:18
+Total wall time: 0:00:08
diff --git a/examples/nb3b/log.15Feb16.nb3b.g++.4 b/examples/nb3b/log.5Oct16.nb3b.g++.4
similarity index 78%
rename from examples/nb3b/log.15Feb16.nb3b.g++.4
rename to examples/nb3b/log.5Oct16.nb3b.g++.4
index b51ea7379bbbbd951276037d577c32a2b79fa696..f63a40486d6639db7efd35c2f370e0ff3dcb6cad 100644
--- a/examples/nb3b/log.15Feb16.nb3b.g++.4
+++ b/examples/nb3b/log.5Oct16.nb3b.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# test of NB3B pair style with pair hybrid and KSpace solver
units real
@@ -25,7 +25,7 @@ read_data data.nb3b
pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0
pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H
-Reading potential file MOH.nb3b.harmonic with DATE: 2013-06-28
+Reading potential file MOH.nb3b.harmonic with DATE: 2016-07-29
pair_modify mix arithmetic
pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869
@@ -59,9 +59,9 @@ thermo 50
minimize 1.0e-06 1.0e-08 1000 10000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
EwaldDisp initialization ...
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220)
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
G vector = 0.269426
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220)
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
Neighbor list info ...
4 neighbor list requests
update every 1 steps, delay 0 steps, check yes
@@ -72,17 +72,17 @@ Neighbor list info ...
vectors: nbox = 6, nkvec = 478
Memory usage per processor = 16.9507 Mbytes
Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume
- 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72809 22.5907 22.359 23.4708 0 0 0 11855.229
- 4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.4299 22.5907 22.359 23.4708 0 0 0 11855.229
-Loop time of 0.254354 on 4 procs for 4 steps with 1400 atoms
+ 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72822 22.5907 22.359 23.4708 0 0 0 11855.229
+ 4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.43 22.5907 22.359 23.4708 0 0 0 11855.229
+Loop time of 0.129448 on 4 procs for 4 steps with 1400 atoms
-99.0% CPU use with 4 MPI tasks x no OpenMP threads
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
- -61505.9829 -61506.5882212 -61506.6041431
- Force two-norm initial, final = 17.893 3.40908
+ -61505.9829 -61506.5882615 -61506.60415
+ Force two-norm initial, final = 17.893 3.40909
Force max component initial, final = 0.757547 0.131738
Final line search alpha, max atom move = 0.394559 0.0519786
Iterations, force evaluations = 4 8
@@ -90,14 +90,14 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.07247 | 0.17424 | 0.22771 | 14.9 | 68.50
-Bond | 8.5115e-05 | 9.495e-05 | 0.0001049 | 0.1 | 0.04
-Kspace | 0.024093 | 0.07615 | 0.17696 | 22.2 | 29.94
+Pair | 0.082641 | 0.0934 | 0.10605 | 3.3 | 72.15
+Bond | 7.2002e-05 | 7.9215e-05 | 8.6546e-05 | 0.1 | 0.06
+Kspace | 0.021445 | 0.032612 | 0.04218 | 4.9 | 25.19
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0019753 | 0.0034024 | 0.0047915 | 2.0 | 1.34
+Comm | 0.0015318 | 0.0030052 | 0.0042045 | 2.1 | 2.32
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0.0004643 | | | 0.18
+Other | | 0.0003518 | | | 0.27
Nlocal: 350 ave 399 max 305 min
Histogram: 1 1 0 0 0 0 0 0 1 1
@@ -123,9 +123,9 @@ fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0
run 100
EwaldDisp initialization ...
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220)
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
G vector = 0.269426
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:220)
+WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
Neighbor list info ...
4 neighbor list requests
update every 1 steps, delay 5 steps, check yes
@@ -135,26 +135,26 @@ Neighbor list info ...
binsize = 6 -> bins = 4 4 4
Memory usage per processor = 16.5757 Mbytes
Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume
- 4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.147 22.5907 22.359 23.4708 0 0 0 11855.229
+ 4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.1472 22.5907 22.359 23.4708 0 0 0 11855.229
50 -58769.885 1186.4036 284.49881 -59956.289 309.92499 0 0 0 6168.8458 -20249.062 -46185.998 21737.807 22.5907 22.359 23.4708 0 0 0 11855.229
100 -58865.196 1242.7057 298 -60107.902 371.56168 0 0 0 6422.4016 -20716.005 -46185.86 22887.006 22.5907 22.359 23.4708 0 0 0 11855.229
104 -58865.334 1260.1244 302.177 -60125.458 386.24491 0 0 0 6377.3686 -20705.327 -46183.745 19154.01 22.5907 22.359 23.4708 0 0 0 11855.229
-Loop time of 4.80696 on 4 procs for 100 steps with 1400 atoms
+Loop time of 2.3186 on 4 procs for 100 steps with 1400 atoms
-Performance: 1.797 ns/day, 13.353 hours/ns, 20.803 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 3.726 ns/day, 6.441 hours/ns, 43.129 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.4587 | 3.5531 | 4.4418 | 64.9 | 73.91
-Bond | 0.0018251 | 0.0019184 | 0.0019794 | 0.1 | 0.04
-Kspace | 0.21553 | 0.22335 | 0.231 | 1.4 | 4.65
-Neigh | 0.026918 | 0.02694 | 0.026957 | 0.0 | 0.56
-Comm | 0.096146 | 0.98534 | 3.08 | 123.3 | 20.50
-Output | 0.00012541 | 0.00017965 | 0.00030398 | 0.5 | 0.00
-Modify | 0.0023086 | 0.0030754 | 0.0038064 | 1.2 | 0.06
-Other | | 0.0131 | | | 0.27
+Pair | 1.7054 | 1.8352 | 1.9875 | 8.4 | 79.15
+Bond | 0.0015972 | 0.0017807 | 0.0019476 | 0.3 | 0.08
+Kspace | 0.21511 | 0.22245 | 0.23383 | 1.6 | 9.59
+Neigh | 0.026175 | 0.026182 | 0.026186 | 0.0 | 1.13
+Comm | 0.062151 | 0.21516 | 0.34573 | 24.7 | 9.28
+Output | 0.0001421 | 0.00016701 | 0.00020218 | 0.2 | 0.01
+Modify | 0.0021067 | 0.0031134 | 0.0037572 | 1.2 | 0.13
+Other | | 0.01456 | | | 0.63
Nlocal: 350 ave 357 max 340 min
Histogram: 1 0 0 0 0 0 1 1 0 1
@@ -170,4 +170,4 @@ Ave neighs/atom = 850.439
Ave special neighs/atom = 0.8
Neighbor list builds = 2
Dangerous builds = 0
-Total wall time: 0:00:05
+Total wall time: 0:00:02
diff --git a/examples/neb/log.28Sep16.neb.hop1.g++.4 b/examples/neb/log.5Oct16.neb.hop1.g++.4
similarity index 98%
rename from examples/neb/log.28Sep16.neb.hop1.g++.4
rename to examples/neb/log.5Oct16.neb.hop1.g++.4
index 61809ea1234c084923512891fe41cb2b4853a9ea..c678e694937ec301bec7633aa3a7ada4dd1c7b66 100644
--- a/examples/neb/log.28Sep16.neb.hop1.g++.4
+++ b/examples/neb/log.5Oct16.neb.hop1.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (27 Sep 2016)
+LAMMPS (5 Oct 2016)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 4327.2753 2746.3378 0.3387091 5.0075576 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
diff --git a/examples/neb/log.28Sep16.neb.hop1.g++.8 b/examples/neb/log.5Oct16.neb.hop1.g++.8
similarity index 98%
rename from examples/neb/log.28Sep16.neb.hop1.g++.8
rename to examples/neb/log.5Oct16.neb.hop1.g++.8
index 4ad460e8c69c196d89146de6358486510d0c2129..d70f02bd169ead3a66d31a986f20fcae6af7be35 100644
--- a/examples/neb/log.28Sep16.neb.hop1.g++.8
+++ b/examples/neb/log.5Oct16.neb.hop1.g++.8
@@ -1,4 +1,4 @@
-LAMMPS (27 Sep 2016)
+LAMMPS (5 Oct 2016)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 4327.2753 2746.3378 0.3387091 5.0075576 4514.5424 0.42933428 0.42323635 1.8941131 0 -3.0535948 0.33333333 -2.6242605 0.66666667 -2.7623811 1 -3.0474969
diff --git a/examples/neb/log.28Sep16.neb.hop2.g++.4 b/examples/neb/log.5Oct16.neb.hop2.g++.4
similarity index 99%
rename from examples/neb/log.28Sep16.neb.hop2.g++.4
rename to examples/neb/log.5Oct16.neb.hop2.g++.4
index 418717387b343c13cc7741c43a705abc48b3223b..99772873033421aec64500cf6c2ab85d88e85831 100644
--- a/examples/neb/log.28Sep16.neb.hop2.g++.4
+++ b/examples/neb/log.5Oct16.neb.hop2.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (27 Sep 2016)
+LAMMPS (5 Oct 2016)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 14.104748 10.419633 0.24852044 5.0039071 8.2116049 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
diff --git a/examples/neb/log.28Sep16.neb.hop2.g++.8 b/examples/neb/log.5Oct16.neb.hop2.g++.8
similarity index 99%
rename from examples/neb/log.28Sep16.neb.hop2.g++.8
rename to examples/neb/log.5Oct16.neb.hop2.g++.8
index 418717387b343c13cc7741c43a705abc48b3223b..99772873033421aec64500cf6c2ab85d88e85831 100644
--- a/examples/neb/log.28Sep16.neb.hop2.g++.8
+++ b/examples/neb/log.5Oct16.neb.hop2.g++.8
@@ -1,4 +1,4 @@
-LAMMPS (27 Sep 2016)
+LAMMPS (5 Oct 2016)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 14.104748 10.419633 0.24852044 5.0039071 8.2116049 0.0018276223 0.00064050211 0.98401186 0 -3.0514921 0.33333333 -3.0496673 0.66666667 -3.0496645 1 -3.050305
diff --git a/examples/neb/log.28Sep16.neb.sivac.g++.3 b/examples/neb/log.5Oct16.neb.sivac.g++.3
similarity index 98%
rename from examples/neb/log.28Sep16.neb.sivac.g++.3
rename to examples/neb/log.5Oct16.neb.sivac.g++.3
index e9406754d6677b633b9130d3675ddf795b9abb53..f6adae4a18a8b21212fed4fecbaf8fc4212c6947 100644
--- a/examples/neb/log.28Sep16.neb.sivac.g++.3
+++ b/examples/neb/log.5Oct16.neb.sivac.g++.3
@@ -1,4 +1,4 @@
-LAMMPS (27 Sep 2016)
+LAMMPS (5 Oct 2016)
Running on 3 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959
diff --git a/examples/neb/log.28Sep16.neb.sivac.g++.6 b/examples/neb/log.5Oct16.neb.sivac.g++.6
similarity index 98%
rename from examples/neb/log.28Sep16.neb.sivac.g++.6
rename to examples/neb/log.5Oct16.neb.sivac.g++.6
index eac33a8863e1789f81fe3418db448c5d764db7a2..e00069d0520f38d32aca4ff7c2d5889835bb6200 100644
--- a/examples/neb/log.28Sep16.neb.sivac.g++.6
+++ b/examples/neb/log.5Oct16.neb.sivac.g++.6
@@ -1,4 +1,4 @@
-LAMMPS (27 Sep 2016)
+LAMMPS (5 Oct 2016)
Running on 3 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959
diff --git a/examples/neb/log.28Sep16.neb.sivac.g++.9 b/examples/neb/log.5Oct16.neb.sivac.g++.9
similarity index 98%
rename from examples/neb/log.28Sep16.neb.sivac.g++.9
rename to examples/neb/log.5Oct16.neb.sivac.g++.9
index 1b7f46b6564d09515cc2a933c9ddf7993dc40e99..31ab7c9ac6761881474111cdf8edb1459686e4e6 100644
--- a/examples/neb/log.28Sep16.neb.sivac.g++.9
+++ b/examples/neb/log.5Oct16.neb.sivac.g++.9
@@ -1,4 +1,4 @@
-LAMMPS (27 Sep 2016)
+LAMMPS (5 Oct 2016)
Running on 3 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 7.5525391 1.6345605 0.16683659 7.5525391 7.5525391 1.5383951 0 1.6207355 0 -2213.3343 0.5 -2212.4096 1 -2211.7959
diff --git a/examples/nemd/log.15Feb16.nemd.g++.1 b/examples/nemd/log.5Oct16.nemd.g++.1
similarity index 92%
rename from examples/nemd/log.15Feb16.nemd.g++.1
rename to examples/nemd/log.5Oct16.nemd.g++.1
index 1cd4fd5ef45bba8a747ba8bcbb13ed9737658a6e..fb5abee6e29e3c480d3af5edcc570d7c6dcc9329 100644
--- a/examples/nemd/log.15Feb16.nemd.g++.1
+++ b/examples/nemd/log.5Oct16.nemd.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d NEMD simulation
units lj
@@ -101,20 +101,20 @@ Step Temp E_pair E_mol TotEng Press Volume
48000 1.0401524 0.3420245 0 1.3756759 6.8016042 189.52855
49000 1.0023407 0.31833091 0 1.314407 6.7385662 189.52855
50000 1.0566272 0.28657142 0 1.3365947 6.261203 189.52855
-Loop time of 1.1489 on 1 procs for 50000 steps with 160 atoms
+Loop time of 1.14585 on 1 procs for 50000 steps with 160 atoms
-Performance: 18800575.740 tau/day, 43519.851 timesteps/s
+Performance: 18850616.224 tau/day, 43635.686 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.20048 | 0.20048 | 0.20048 | 0.0 | 17.45
-Neigh | 0.16117 | 0.16117 | 0.16117 | 0.0 | 14.03
-Comm | 0.048121 | 0.048121 | 0.048121 | 0.0 | 4.19
-Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.05
-Modify | 0.67693 | 0.67693 | 0.67693 | 0.0 | 58.92
-Other | | 0.06166 | | | 5.37
+Pair | 0.19375 | 0.19375 | 0.19375 | 0.0 | 16.91
+Neigh | 0.17407 | 0.17407 | 0.17407 | 0.0 | 15.19
+Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 4.07
+Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.03
+Modify | 0.66586 | 0.66586 | 0.66586 | 0.0 | 58.11
+Other | | 0.06522 | | | 5.69
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/nemd/log.15Feb16.nemd.g++.4 b/examples/nemd/log.5Oct16.nemd.g++.4
similarity index 91%
rename from examples/nemd/log.15Feb16.nemd.g++.4
rename to examples/nemd/log.5Oct16.nemd.g++.4
index c244e35e8085a8a7ab679122b488ac5570be4ac2..7738d64e2e56ffb9a4d504e8e71ca9a07544d497 100644
--- a/examples/nemd/log.15Feb16.nemd.g++.4
+++ b/examples/nemd/log.5Oct16.nemd.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d NEMD simulation
units lj
@@ -101,20 +101,20 @@ Step Temp E_pair E_mol TotEng Press Volume
48000 1.1093597 0.26705754 0 1.3694837 5.8401116 189.52855
49000 1.0803976 0.29555751 0 1.3692026 6.4769008 189.52855
50000 1.0150244 0.29822696 0 1.3069075 6.4417197 189.52855
-Loop time of 1.04457 on 4 procs for 50000 steps with 160 atoms
+Loop time of 0.89762 on 4 procs for 50000 steps with 160 atoms
-Performance: 20678409.528 tau/day, 47866.689 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 24063642.337 tau/day, 55702.876 timesteps/s
+99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.049384 | 0.050257 | 0.051119 | 0.4 | 4.81
-Neigh | 0.043314 | 0.043914 | 0.044468 | 0.3 | 4.20
-Comm | 0.35483 | 0.40496 | 0.45232 | 5.9 | 38.77
-Output | 0.0010872 | 0.0012692 | 0.0017776 | 0.8 | 0.12
-Modify | 0.30946 | 0.35542 | 0.40435 | 6.0 | 34.03
-Other | | 0.1887 | | | 18.07
+Pair | 0.049302 | 0.050204 | 0.051269 | 0.3 | 5.59
+Neigh | 0.047954 | 0.048719 | 0.049847 | 0.3 | 5.43
+Comm | 0.32267 | 0.33536 | 0.34668 | 1.5 | 37.36
+Output | 0.00076675 | 0.00081015 | 0.00093508 | 0.3 | 0.09
+Modify | 0.30312 | 0.31088 | 0.31853 | 1.0 | 34.63
+Other | | 0.1516 | | | 16.89
Nlocal: 40 ave 42 max 38 min
Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -127,4 +127,4 @@ Total # of neighbors = 355
Ave neighs/atom = 2.21875
Neighbor list builds = 5284
Dangerous builds = 0
-Total wall time: 0:00:01
+Total wall time: 0:00:00
diff --git a/examples/obstacle/log.15Feb16.obstacle.g++.1 b/examples/obstacle/log.5Oct16.obstacle.g++.1
similarity index 90%
rename from examples/obstacle/log.15Feb16.obstacle.g++.1
rename to examples/obstacle/log.5Oct16.obstacle.g++.1
index 448cdfcb73522e0a5ef3e230f495a0f5cd1594a1..7d1a1a8c7dcd7d671e2120f3720a695c37f03c30 100644
--- a/examples/obstacle/log.15Feb16.obstacle.g++.1
+++ b/examples/obstacle/log.5Oct16.obstacle.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d LJ obstacle flow
dimension 2
@@ -80,7 +80,7 @@ fix 9 all enforce2d
timestep 0.003
thermo 1000
thermo_modify temp mobile
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 100 dump.obstacle
@@ -126,20 +126,20 @@ Step Temp E_pair E_mol TotEng Press Volume
23000 1 -0.39249509 0 0.29411089 0.97187435 1459.6771
24000 1 -0.33410442 0 0.35250156 0.93960021 1463.5903
25000 1 -0.37437615 0 0.31222983 0.9644765 1464.9391
-Loop time of 1.65987 on 1 procs for 25000 steps with 769 atoms
+Loop time of 1.64517 on 1 procs for 25000 steps with 769 atoms
-Performance: 3903929.372 tau/day, 15061.456 timesteps/s
+Performance: 3938793.608 tau/day, 15195.963 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.52106 | 0.52106 | 0.52106 | 0.0 | 31.39
-Neigh | 0.16143 | 0.16143 | 0.16143 | 0.0 | 9.73
-Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 1.41
-Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.02
-Modify | 0.87449 | 0.87449 | 0.87449 | 0.0 | 52.68
-Other | | 0.07912 | | | 4.77
+Pair | 0.5054 | 0.5054 | 0.5054 | 0.0 | 30.72
+Neigh | 0.17887 | 0.17887 | 0.17887 | 0.0 | 10.87
+Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 1.37
+Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01
+Modify | 0.85127 | 0.85127 | 0.85127 | 0.0 | 51.74
+Other | | 0.08687 | | | 5.28
Nlocal: 769 ave 769 max 769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/obstacle/log.15Feb16.obstacle.g++.4 b/examples/obstacle/log.5Oct16.obstacle.g++.4
similarity index 89%
rename from examples/obstacle/log.15Feb16.obstacle.g++.4
rename to examples/obstacle/log.5Oct16.obstacle.g++.4
index e694d137cb1f10adf92f9a33a826cb9474aff098..5bd84740e4c12133b94e65ab231999fe61661fc5 100644
--- a/examples/obstacle/log.15Feb16.obstacle.g++.4
+++ b/examples/obstacle/log.5Oct16.obstacle.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d LJ obstacle flow
dimension 2
@@ -80,7 +80,7 @@ fix 9 all enforce2d
timestep 0.003
thermo 1000
thermo_modify temp mobile
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
#dump 1 all atom 100 dump.obstacle
@@ -126,20 +126,20 @@ Step Temp E_pair E_mol TotEng Press Volume
23000 1 -0.37327871 0 0.31332728 1.0623185 1453.1342
24000 1 -0.40040333 0 0.28620265 0.94983886 1459.4461
25000 1 -0.37645924 0 0.31014674 1.0526044 1458.7191
-Loop time of 0.801717 on 4 procs for 25000 steps with 769 atoms
+Loop time of 0.821326 on 4 procs for 25000 steps with 769 atoms
-Performance: 8082654.578 tau/day, 31183.081 timesteps/s
-99.2% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 7889678.376 tau/day, 30438.574 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.066442 | 0.13097 | 0.21239 | 16.1 | 16.34
-Neigh | 0.03235 | 0.042894 | 0.056734 | 4.4 | 5.35
-Comm | 0.14225 | 0.21218 | 0.28481 | 11.2 | 26.47
-Output | 0.0005331 | 0.00056887 | 0.00064301 | 0.2 | 0.07
-Modify | 0.27222 | 0.31224 | 0.33583 | 4.6 | 38.95
-Other | | 0.1029 | | | 12.83
+Pair | 0.064561 | 0.12703 | 0.20657 | 15.5 | 15.47
+Neigh | 0.036315 | 0.04798 | 0.06249 | 4.4 | 5.84
+Comm | 0.14793 | 0.21791 | 0.27951 | 10.6 | 26.53
+Output | 0.00043583 | 0.00046438 | 0.00054574 | 0.2 | 0.06
+Modify | 0.27754 | 0.31239 | 0.3371 | 3.9 | 38.03
+Other | | 0.1156 | | | 14.07
Nlocal: 192.25 ave 243 max 151 min
Histogram: 1 1 0 0 0 0 1 0 0 1
diff --git a/examples/peptide/log.15Feb16.peptide.g++.1 b/examples/peptide/log.15Feb16.peptide.g++.1
deleted file mode 100644
index fc3ec9ce4e6d5772fabfcb51e150e37f2ea22afd..0000000000000000000000000000000000000000
--- a/examples/peptide/log.15Feb16.peptide.g++.1
+++ /dev/null
@@ -1,189 +0,0 @@
-LAMMPS (15 Feb 2016)
-# Solvated 5-mer peptide
-
-units real
-atom_style full
-
-pair_style lj/charmm/coul/long 8.0 10.0 10.0
-bond_style harmonic
-angle_style charmm
-dihedral_style charmm
-improper_style harmonic
-kspace_style pppm 0.0001
-
-read_data data.peptide
- orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
- 1 by 1 by 1 MPI processor grid
- reading atoms ...
- 2004 atoms
- reading velocities ...
- 2004 velocities
- scanning bonds ...
- 3 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 14 = max dihedrals/atom
- scanning impropers ...
- 1 = max impropers/atom
- reading bonds ...
- 1365 bonds
- reading angles ...
- 786 angles
- reading dihedrals ...
- 207 dihedrals
- reading impropers ...
- 12 impropers
- 4 = max # of 1-2 neighbors
- 7 = max # of 1-3 neighbors
- 14 = max # of 1-4 neighbors
- 18 = max # of special neighbors
-
-neighbor 2.0 bin
-neigh_modify delay 5
-
-timestep 2.0
-
-thermo_style multi
-thermo 50
-
-fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
-fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
- 19 = # of size 2 clusters
- 6 = # of size 3 clusters
- 3 = # of size 4 clusters
- 640 = # of frozen angles
-
-group peptide type <= 12
-84 atoms in group peptide
-
-#dump 1 peptide atom 10 dump.peptide
-
-#dump 2 peptide image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
-#dump_modify 2 pad 3
-
-#dump 3 peptide movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
-#dump_modify 3 pad 3
-
-#compute bnd all property/local btype batom1 batom2
-#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
-
-run 300
-PPPM initialization ...
- G vector (1/distance) = 0.268725
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0228209
- estimated relative force accuracy = 6.87243e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 10648 3375
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 5 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 12
- ghost atom cutoff = 12
- binsize = 6 -> bins = 5 5 5
-SHAKE stats (type/ave/delta) on step 0
- 4 1.111 1.44264e-05
- 6 0.996998 7.26967e-06
- 8 1.08 1.32536e-05
- 10 1.111 1.22749e-05
- 12 1.08 1.11767e-05
- 14 0.96 0
- 18 0.957206 4.37979e-05
- 31 104.519 0.00396029
-Memory usage per processor = 15.1545 Mbytes
----------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
-TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
-PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726
-E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
-E_coul = 26772.2646 E_long = -33907.9271 Press = -845.4774
----------------- Step 50 ----- CPU = 1.0068 (sec) ----------------
-TotEng = -5247.5490 KinEng = 1132.4011 Temp = 281.4748
-PotEng = -6379.9501 E_bond = 12.2118 E_angle = 31.7365
-E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1771
-E_coul = 26804.4490 E_long = -33907.7002 Press = -1331.7980
-SHAKE stats (type/ave/delta) on step 100
- 4 1.111 7.80799e-07
- 6 0.997 1.06209e-06
- 8 1.08 6.20485e-07
- 10 1.111 6.23445e-07
- 12 1.08 2.68063e-07
- 14 0.96 0
- 18 0.957201 5.38018e-06
- 31 104.52 0.000502316
----------------- Step 100 ----- CPU = 2.0247 (sec) ----------------
-TotEng = -5257.9972 KinEng = 1078.0556 Temp = 267.9664
-PotEng = -6336.0528 E_bond = 14.4828 E_angle = 43.4429
-E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266
-E_coul = 26786.6841 E_long = -33906.5620 Press = -648.6637
----------------- Step 150 ----- CPU = 3.0615 (sec) ----------------
-TotEng = -5287.2845 KinEng = 1098.6036 Temp = 273.0739
-PotEng = -6385.8881 E_bond = 17.4924 E_angle = 32.8593
-E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9686
-E_coul = 26717.2583 E_long = -33907.2812 Press = -333.1888
-SHAKE stats (type/ave/delta) on step 200
- 4 1.111 2.18836e-07
- 6 0.997 1.50855e-07
- 8 1.08 6.58342e-08
- 10 1.111 5.5535e-07
- 12 1.08 1.99243e-07
- 14 0.96 0
- 18 0.957201 3.59666e-06
- 31 104.52 0.000388186
----------------- Step 200 ----- CPU = 4.0675 (sec) ----------------
-TotEng = -5308.4527 KinEng = 1100.5055 Temp = 273.5467
-PotEng = -6408.9582 E_bond = 18.2714 E_angle = 33.3035
-E_dihed = 16.8150 E_impro = 2.6053 E_vdwl = 686.3264
-E_coul = 26736.1130 E_long = -33902.3928 Press = -1470.3831
----------------- Step 250 ----- CPU = 5.1252 (sec) ----------------
-TotEng = -5294.1807 KinEng = 1071.1619 Temp = 266.2529
-PotEng = -6365.3426 E_bond = 14.2022 E_angle = 39.1953
-E_dihed = 19.4555 E_impro = 3.1387 E_vdwl = 753.5416
-E_coul = 26713.8467 E_long = -33908.7226 Press = -188.8007
-SHAKE stats (type/ave/delta) on step 300
- 4 1.111 3.78262e-06
- 6 0.997001 3.50131e-06
- 8 1.08 2.0932e-06
- 10 1.111 5.64324e-06
- 12 1.08 2.10399e-06
- 14 0.96 0
- 18 0.957202 7.67973e-06
- 31 104.52 0.000806336
----------------- Step 300 ----- CPU = 6.1883 (sec) ----------------
-TotEng = -5251.4333 KinEng = 1123.6266 Temp = 279.2937
-PotEng = -6375.0599 E_bond = 14.2249 E_angle = 38.4712
-E_dihed = 18.1324 E_impro = 2.3700 E_vdwl = 715.4550
-E_coul = 26745.4115 E_long = -33909.1249 Press = -469.5254
-Loop time of 6.18835 on 1 procs for 300 steps with 2004 atoms
-
-Performance: 8.377 ns/day, 2.865 hours/ns, 48.478 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 4.8942 | 4.8942 | 4.8942 | 0.0 | 79.09
-Bond | 0.015213 | 0.015213 | 0.015213 | 0.0 | 0.25
-Kspace | 0.49706 | 0.49706 | 0.49706 | 0.0 | 8.03
-Neigh | 0.67515 | 0.67515 | 0.67515 | 0.0 | 10.91
-Comm | 0.029536 | 0.029536 | 0.029536 | 0.0 | 0.48
-Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00
-Modify | 0.070009 | 0.070009 | 0.070009 | 0.0 | 1.13
-Other | | 0.006974 | | | 0.11
-
-Nlocal: 2004 ave 2004 max 2004 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 11181 ave 11181 max 11181 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 708029 ave 708029 max 708029 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 708029
-Ave neighs/atom = 353.308
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 26
-Dangerous builds = 0
-
-Total wall time: 0:00:06
diff --git a/examples/peptide/log.15Feb16.peptide.g++.4 b/examples/peptide/log.15Feb16.peptide.g++.4
deleted file mode 100644
index b0196fbd915e5fce79bb165f74dd96946ad7046f..0000000000000000000000000000000000000000
--- a/examples/peptide/log.15Feb16.peptide.g++.4
+++ /dev/null
@@ -1,189 +0,0 @@
-LAMMPS (15 Feb 2016)
-# Solvated 5-mer peptide
-
-units real
-atom_style full
-
-pair_style lj/charmm/coul/long 8.0 10.0 10.0
-bond_style harmonic
-angle_style charmm
-dihedral_style charmm
-improper_style harmonic
-kspace_style pppm 0.0001
-
-read_data data.peptide
- orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 2004 atoms
- reading velocities ...
- 2004 velocities
- scanning bonds ...
- 3 = max bonds/atom
- scanning angles ...
- 6 = max angles/atom
- scanning dihedrals ...
- 14 = max dihedrals/atom
- scanning impropers ...
- 1 = max impropers/atom
- reading bonds ...
- 1365 bonds
- reading angles ...
- 786 angles
- reading dihedrals ...
- 207 dihedrals
- reading impropers ...
- 12 impropers
- 4 = max # of 1-2 neighbors
- 7 = max # of 1-3 neighbors
- 14 = max # of 1-4 neighbors
- 18 = max # of special neighbors
-
-neighbor 2.0 bin
-neigh_modify delay 5
-
-timestep 2.0
-
-thermo_style multi
-thermo 50
-
-fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
-fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
- 19 = # of size 2 clusters
- 6 = # of size 3 clusters
- 3 = # of size 4 clusters
- 640 = # of frozen angles
-
-group peptide type <= 12
-84 atoms in group peptide
-
-#dump 1 peptide atom 10 dump.peptide
-
-#dump 2 peptide image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
-#dump_modify 2 pad 3
-
-#dump 3 peptide movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
-#dump_modify 3 pad 3
-
-#compute bnd all property/local btype batom1 batom2
-#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
-
-run 300
-PPPM initialization ...
- G vector (1/distance) = 0.268725
- grid = 15 15 15
- stencil order = 5
- estimated absolute RMS force accuracy = 0.0228209
- estimated relative force accuracy = 6.87243e-05
- using double precision FFTs
- 3d grid and FFT values/proc = 4312 960
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 5 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 12
- ghost atom cutoff = 12
- binsize = 6 -> bins = 5 5 5
-SHAKE stats (type/ave/delta) on step 0
- 4 1.111 1.44264e-05
- 6 0.996998 7.26967e-06
- 8 1.08 1.32536e-05
- 10 1.111 1.22749e-05
- 12 1.08 1.11767e-05
- 14 0.96 0
- 18 0.957206 4.37979e-05
- 31 104.519 0.00396029
-Memory usage per processor = 14.4096 Mbytes
----------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
-TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
-PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726
-E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
-E_coul = 26772.2646 E_long = -33907.9271 Press = -845.4774
----------------- Step 50 ----- CPU = 0.2819 (sec) ----------------
-TotEng = -5247.5490 KinEng = 1132.4011 Temp = 281.4748
-PotEng = -6379.9501 E_bond = 12.2118 E_angle = 31.7365
-E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1771
-E_coul = 26804.4490 E_long = -33907.7002 Press = -1331.7981
-SHAKE stats (type/ave/delta) on step 100
- 4 1.111 7.80799e-07
- 6 0.997 1.06209e-06
- 8 1.08 6.20484e-07
- 10 1.111 6.23445e-07
- 12 1.08 2.68063e-07
- 14 0.96 0
- 18 0.957201 5.38018e-06
- 31 104.52 0.000502316
----------------- Step 100 ----- CPU = 0.5649 (sec) ----------------
-TotEng = -5257.9973 KinEng = 1078.0556 Temp = 267.9664
-PotEng = -6336.0529 E_bond = 14.4828 E_angle = 43.4429
-E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266
-E_coul = 26786.6840 E_long = -33906.5620 Press = -648.6639
----------------- Step 150 ----- CPU = 0.8549 (sec) ----------------
-TotEng = -5287.2844 KinEng = 1098.6036 Temp = 273.0739
-PotEng = -6385.8881 E_bond = 17.4924 E_angle = 32.8593
-E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685
-E_coul = 26717.2583 E_long = -33907.2812 Press = -333.1895
-SHAKE stats (type/ave/delta) on step 200
- 4 1.111 2.18836e-07
- 6 0.997 1.50856e-07
- 8 1.08 6.58343e-08
- 10 1.111 5.55349e-07
- 12 1.08 1.99243e-07
- 14 0.96 0
- 18 0.957201 3.59666e-06
- 31 104.52 0.000388184
----------------- Step 200 ----- CPU = 1.1354 (sec) ----------------
-TotEng = -5308.4528 KinEng = 1100.5056 Temp = 273.5467
-PotEng = -6408.9584 E_bond = 18.2714 E_angle = 33.3035
-E_dihed = 16.8150 E_impro = 2.6053 E_vdwl = 686.3261
-E_coul = 26736.1131 E_long = -33902.3928 Press = -1470.3871
----------------- Step 250 ----- CPU = 1.4311 (sec) ----------------
-TotEng = -5294.1809 KinEng = 1071.1623 Temp = 266.2530
-PotEng = -6365.3432 E_bond = 14.2022 E_angle = 39.1953
-E_dihed = 19.4555 E_impro = 3.1387 E_vdwl = 753.5412
-E_coul = 26713.8465 E_long = -33908.7226 Press = -188.8077
-SHAKE stats (type/ave/delta) on step 300
- 4 1.111 3.78266e-06
- 6 0.997001 3.50137e-06
- 8 1.08 2.09322e-06
- 10 1.111 5.64331e-06
- 12 1.08 2.10401e-06
- 14 0.96 0
- 18 0.957202 7.67991e-06
- 31 104.52 0.000806336
----------------- Step 300 ----- CPU = 1.7306 (sec) ----------------
-TotEng = -5251.4350 KinEng = 1123.6256 Temp = 279.2935
-PotEng = -6375.0606 E_bond = 14.2249 E_angle = 38.4712
-E_dihed = 18.1324 E_impro = 2.3700 E_vdwl = 715.4557
-E_coul = 26745.4100 E_long = -33909.1249 Press = -469.5450
-Loop time of 1.73061 on 4 procs for 300 steps with 2004 atoms
-
-Performance: 29.955 ns/day, 0.801 hours/ns, 173.349 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 1.2122 | 1.2332 | 1.2511 | 1.6 | 71.26
-Bond | 0.0012589 | 0.0043506 | 0.007498 | 4.2 | 0.25
-Kspace | 0.1673 | 0.18692 | 0.20947 | 4.0 | 10.80
-Neigh | 0.17076 | 0.17102 | 0.17129 | 0.0 | 9.88
-Comm | 0.068879 | 0.070616 | 0.071993 | 0.5 | 4.08
-Output | 0.00030756 | 0.00032926 | 0.00038385 | 0.2 | 0.02
-Modify | 0.059337 | 0.059592 | 0.059881 | 0.1 | 3.44
-Other | | 0.004566 | | | 0.26
-
-Nlocal: 501 ave 508 max 490 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-Nghost: 6586.25 ave 6628 max 6548 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-Neighs: 177007 ave 180562 max 170212 min
-Histogram: 1 0 0 0 0 0 0 1 1 1
-
-Total # of neighbors = 708028
-Ave neighs/atom = 353.307
-Ave special neighs/atom = 2.34032
-Neighbor list builds = 26
-Dangerous builds = 0
-
-Total wall time: 0:00:01
diff --git a/examples/peptide/log.5Oct16.peptide.g++.1 b/examples/peptide/log.5Oct16.peptide.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..19b9646778c446f2ef147cd3c2f98a99ae2fec58
--- /dev/null
+++ b/examples/peptide/log.5Oct16.peptide.g++.1
@@ -0,0 +1,190 @@
+LAMMPS (5 Oct 2016)
+# Solvated 5-mer peptide
+
+units real
+atom_style full
+
+pair_style lj/charmm/coul/long 8.0 10.0 10.0
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+kspace_style pppm 0.0001
+
+read_data data.peptide
+ orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 2004 atoms
+ reading velocities ...
+ 2004 velocities
+ scanning bonds ...
+ 3 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 14 = max dihedrals/atom
+ scanning impropers ...
+ 1 = max impropers/atom
+ reading bonds ...
+ 1365 bonds
+ reading angles ...
+ 786 angles
+ reading dihedrals ...
+ 207 dihedrals
+ reading impropers ...
+ 12 impropers
+ 4 = max # of 1-2 neighbors
+ 7 = max # of 1-3 neighbors
+ 14 = max # of 1-4 neighbors
+ 18 = max # of special neighbors
+
+neighbor 2.0 bin
+neigh_modify delay 5
+
+timestep 2.0
+
+thermo_style multi
+thermo 50
+
+fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
+fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+ 19 = # of size 2 clusters
+ 6 = # of size 3 clusters
+ 3 = # of size 4 clusters
+ 640 = # of frozen angles
+
+group peptide type <= 12
+84 atoms in group peptide
+
+#dump 1 peptide atom 10 dump.peptide
+
+#dump 2 peptide image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
+#dump_modify 2 pad 3
+
+#dump 3 peptide movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
+#dump_modify 3 pad 3
+
+#compute bnd all property/local btype batom1 batom2
+#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
+
+run 300
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.268725
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0228209
+ estimated relative force accuracy = 6.87243e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 10648 3375
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 12
+ ghost atom cutoff = 12
+ binsize = 6 -> bins = 5 5 5
+SHAKE stats (type/ave/delta) on step 0
+ 4 1.111 1.44264e-05
+ 6 0.996998 7.26967e-06
+ 8 1.08 1.32536e-05
+ 10 1.111 1.22749e-05
+ 12 1.08 1.11767e-05
+ 14 0.96 0
+ 18 0.957206 4.37979e-05
+ 31 104.519 0.00396029
+Memory usage per processor = 15.5934 Mbytes
+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
+TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
+PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726
+E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
+E_coul = 26772.2646 E_long = -33907.9271 Press = -837.0112
+---------------- Step 50 ----- CPU = 0.9457 (sec) ----------------
+TotEng = -5247.5537 KinEng = 1132.4000 Temp = 281.4745
+PotEng = -6379.9537 E_bond = 12.2118 E_angle = 31.7365
+E_dihed = 18.8145 E_impro = 2.3611 E_vdwl = 658.1785
+E_coul = 26804.4441 E_long = -33907.7003 Press = -1331.7946
+SHAKE stats (type/ave/delta) on step 100
+ 4 1.111 7.80613e-07
+ 6 0.997 1.06181e-06
+ 8 1.08 6.20292e-07
+ 10 1.111 6.23284e-07
+ 12 1.08 2.67996e-07
+ 14 0.96 0
+ 18 0.957201 5.3796e-06
+ 31 104.52 0.000502278
+---------------- Step 100 ----- CPU = 1.9163 (sec) ----------------
+TotEng = -5257.9979 KinEng = 1078.0553 Temp = 267.9663
+PotEng = -6336.0532 E_bond = 14.4829 E_angle = 43.4429
+E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3273
+E_coul = 26786.6829 E_long = -33906.5621 Press = -648.6819
+---------------- Step 150 ----- CPU = 2.9286 (sec) ----------------
+TotEng = -5287.2798 KinEng = 1098.6028 Temp = 273.0737
+PotEng = -6385.8827 E_bond = 17.4925 E_angle = 32.8594
+E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9675
+E_coul = 26717.2655 E_long = -33907.2821 Press = -333.1829
+SHAKE stats (type/ave/delta) on step 200
+ 4 1.111 2.18698e-07
+ 6 0.997 1.50562e-07
+ 8 1.08 6.57498e-08
+ 10 1.111 5.54188e-07
+ 12 1.08 1.98839e-07
+ 14 0.96 0
+ 18 0.957201 3.59627e-06
+ 31 104.52 0.000388335
+---------------- Step 200 ----- CPU = 3.8703 (sec) ----------------
+TotEng = -5308.4467 KinEng = 1100.4874 Temp = 273.5421
+PotEng = -6408.9341 E_bond = 18.2714 E_angle = 33.3040
+E_dihed = 16.8150 E_impro = 2.6051 E_vdwl = 686.3221
+E_coul = 26736.1319 E_long = -33902.3837 Press = -1470.3400
+---------------- Step 250 ----- CPU = 4.8652 (sec) ----------------
+TotEng = -5294.1569 KinEng = 1071.0938 Temp = 266.2359
+PotEng = -6365.2507 E_bond = 14.2013 E_angle = 39.1996
+E_dihed = 19.4585 E_impro = 3.1407 E_vdwl = 753.4590
+E_coul = 26714.0040 E_long = -33908.7139 Press = -189.6059
+SHAKE stats (type/ave/delta) on step 300
+ 4 1.111 3.79044e-06
+ 6 0.997001 3.6052e-06
+ 8 1.08 2.09369e-06
+ 10 1.111 5.6484e-06
+ 12 1.08 2.10677e-06
+ 14 0.96 0
+ 18 0.957202 7.72576e-06
+ 31 104.52 0.000806204
+---------------- Step 300 ----- CPU = 5.8596 (sec) ----------------
+TotEng = -5251.3637 KinEng = 1123.7718 Temp = 279.3298
+PotEng = -6375.1355 E_bond = 14.2206 E_angle = 38.4274
+E_dihed = 18.1674 E_impro = 2.3734 E_vdwl = 715.3473
+E_coul = 26745.4074 E_long = -33909.0791 Press = -471.5505
+Loop time of 5.85959 on 1 procs for 300 steps with 2004 atoms
+
+Performance: 8.847 ns/day, 2.713 hours/ns, 51.198 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 4.6289 | 4.6289 | 4.6289 | 0.0 | 79.00
+Bond | 0.013405 | 0.013405 | 0.013405 | 0.0 | 0.23
+Kspace | 0.47821 | 0.47821 | 0.47821 | 0.0 | 8.16
+Neigh | 0.64447 | 0.64447 | 0.64447 | 0.0 | 11.00
+Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 0.45
+Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00
+Modify | 0.062095 | 0.062095 | 0.062095 | 0.0 | 1.06
+Other | | 0.006195 | | | 0.11
+
+Nlocal: 2004 ave 2004 max 2004 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 11185 ave 11185 max 11185 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 708018 ave 708018 max 708018 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 708018
+Ave neighs/atom = 353.302
+Ave special neighs/atom = 2.34032
+Neighbor list builds = 26
+Dangerous builds = 0
+
+Total wall time: 0:00:05
diff --git a/examples/peptide/log.5Oct16.peptide.g++.4 b/examples/peptide/log.5Oct16.peptide.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..5d43e6e546eb4d4a19bd35c893778aa55beab0ff
--- /dev/null
+++ b/examples/peptide/log.5Oct16.peptide.g++.4
@@ -0,0 +1,190 @@
+LAMMPS (5 Oct 2016)
+# Solvated 5-mer peptide
+
+units real
+atom_style full
+
+pair_style lj/charmm/coul/long 8.0 10.0 10.0
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+kspace_style pppm 0.0001
+
+read_data data.peptide
+ orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 2004 atoms
+ reading velocities ...
+ 2004 velocities
+ scanning bonds ...
+ 3 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 14 = max dihedrals/atom
+ scanning impropers ...
+ 1 = max impropers/atom
+ reading bonds ...
+ 1365 bonds
+ reading angles ...
+ 786 angles
+ reading dihedrals ...
+ 207 dihedrals
+ reading impropers ...
+ 12 impropers
+ 4 = max # of 1-2 neighbors
+ 7 = max # of 1-3 neighbors
+ 14 = max # of 1-4 neighbors
+ 18 = max # of special neighbors
+
+neighbor 2.0 bin
+neigh_modify delay 5
+
+timestep 2.0
+
+thermo_style multi
+thermo 50
+
+fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
+fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
+ 19 = # of size 2 clusters
+ 6 = # of size 3 clusters
+ 3 = # of size 4 clusters
+ 640 = # of frozen angles
+
+group peptide type <= 12
+84 atoms in group peptide
+
+#dump 1 peptide atom 10 dump.peptide
+
+#dump 2 peptide image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
+#dump_modify 2 pad 3
+
+#dump 3 peptide movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
+#dump_modify 3 pad 3
+
+#compute bnd all property/local btype batom1 batom2
+#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
+
+run 300
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.268725
+ grid = 15 15 15
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.0228209
+ estimated relative force accuracy = 6.87243e-05
+ using double precision FFTs
+ 3d grid and FFT values/proc = 4312 960
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 12
+ ghost atom cutoff = 12
+ binsize = 6 -> bins = 5 5 5
+SHAKE stats (type/ave/delta) on step 0
+ 4 1.111 1.44264e-05
+ 6 0.996998 7.26967e-06
+ 8 1.08 1.32536e-05
+ 10 1.111 1.22749e-05
+ 12 1.08 1.11767e-05
+ 14 0.96 0
+ 18 0.957206 4.37979e-05
+ 31 104.519 0.00396029
+Memory usage per processor = 14.8928 Mbytes
+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
+TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
+PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726
+E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
+E_coul = 26772.2646 E_long = -33907.9271 Press = -837.0112
+---------------- Step 50 ----- CPU = 0.2741 (sec) ----------------
+TotEng = -5247.5537 KinEng = 1132.4000 Temp = 281.4745
+PotEng = -6379.9537 E_bond = 12.2118 E_angle = 31.7365
+E_dihed = 18.8145 E_impro = 2.3611 E_vdwl = 658.1785
+E_coul = 26804.4441 E_long = -33907.7003 Press = -1331.7946
+SHAKE stats (type/ave/delta) on step 100
+ 4 1.111 7.80613e-07
+ 6 0.997 1.06181e-06
+ 8 1.08 6.20292e-07
+ 10 1.111 6.23284e-07
+ 12 1.08 2.67996e-07
+ 14 0.96 0
+ 18 0.957201 5.3796e-06
+ 31 104.52 0.000502278
+---------------- Step 100 ----- CPU = 0.5371 (sec) ----------------
+TotEng = -5257.9979 KinEng = 1078.0553 Temp = 267.9663
+PotEng = -6336.0532 E_bond = 14.4829 E_angle = 43.4429
+E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3273
+E_coul = 26786.6829 E_long = -33906.5621 Press = -648.6819
+---------------- Step 150 ----- CPU = 0.8054 (sec) ----------------
+TotEng = -5287.2799 KinEng = 1098.6028 Temp = 273.0737
+PotEng = -6385.8827 E_bond = 17.4925 E_angle = 32.8594
+E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9675
+E_coul = 26717.2655 E_long = -33907.2821 Press = -333.1830
+SHAKE stats (type/ave/delta) on step 200
+ 4 1.111 2.18699e-07
+ 6 0.997 1.50563e-07
+ 8 1.08 6.57501e-08
+ 10 1.111 5.54188e-07
+ 12 1.08 1.98841e-07
+ 14 0.96 0
+ 18 0.957201 3.59627e-06
+ 31 104.52 0.000388336
+---------------- Step 200 ----- CPU = 1.0652 (sec) ----------------
+TotEng = -5308.4465 KinEng = 1100.4875 Temp = 273.5422
+PotEng = -6408.9340 E_bond = 18.2714 E_angle = 33.3040
+E_dihed = 16.8150 E_impro = 2.6051 E_vdwl = 686.3221
+E_coul = 26736.1321 E_long = -33902.3837 Press = -1470.3400
+---------------- Step 250 ----- CPU = 1.3409 (sec) ----------------
+TotEng = -5294.1570 KinEng = 1071.0939 Temp = 266.2360
+PotEng = -6365.2509 E_bond = 14.2013 E_angle = 39.1996
+E_dihed = 19.4585 E_impro = 3.1407 E_vdwl = 753.4591
+E_coul = 26714.0037 E_long = -33908.7139 Press = -189.6059
+SHAKE stats (type/ave/delta) on step 300
+ 4 1.111 3.79043e-06
+ 6 0.997001 3.60519e-06
+ 8 1.08 2.09368e-06
+ 10 1.111 5.64839e-06
+ 12 1.08 2.10676e-06
+ 14 0.96 0
+ 18 0.957202 7.72573e-06
+ 31 104.52 0.000806208
+---------------- Step 300 ----- CPU = 1.6199 (sec) ----------------
+TotEng = -5251.3639 KinEng = 1123.7721 Temp = 279.3299
+PotEng = -6375.1360 E_bond = 14.2206 E_angle = 38.4274
+E_dihed = 18.1674 E_impro = 2.3734 E_vdwl = 715.3470
+E_coul = 26745.4071 E_long = -33909.0790 Press = -471.5569
+Loop time of 1.61992 on 4 procs for 300 steps with 2004 atoms
+
+Performance: 32.002 ns/day, 0.750 hours/ns, 185.194 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.1484 | 1.17 | 1.1865 | 1.5 | 72.23
+Bond | 0.0011752 | 0.003831 | 0.0069602 | 4.0 | 0.24
+Kspace | 0.16316 | 0.1798 | 0.20413 | 3.9 | 11.10
+Neigh | 0.16885 | 0.16895 | 0.16902 | 0.0 | 10.43
+Comm | 0.046479 | 0.047215 | 0.047759 | 0.2 | 2.91
+Output | 0.00024033 | 0.00025702 | 0.00030375 | 0.2 | 0.02
+Modify | 0.04556 | 0.045949 | 0.046353 | 0.2 | 2.84
+Other | | 0.003923 | | | 0.24
+
+Nlocal: 501 ave 508 max 490 min
+Histogram: 1 0 0 0 0 0 1 1 0 1
+Nghost: 6587.75 ave 6632 max 6548 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Neighs: 177005 ave 180556 max 170207 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+
+Total # of neighbors = 708020
+Ave neighs/atom = 353.303
+Ave special neighs/atom = 2.34032
+Neighbor list builds = 26
+Dangerous builds = 0
+
+Total wall time: 0:00:01
diff --git a/examples/peri/log.15Feb16.peri.g++.1 b/examples/peri/log.5Oct16.peri.g++.1
similarity index 87%
rename from examples/peri/log.15Feb16.peri.g++.1
rename to examples/peri/log.5Oct16.peri.g++.1
index 9189fade216884408de5bc53f86e338e8dd5713f..687876f97fcd102cb594f724c4118166e5552edb 100644
--- a/examples/peri/log.15Feb16.peri.g++.1
+++ b/examples/peri/log.5Oct16.peri.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# small Peridynamic cylinder hit by projectile
units si
@@ -71,19 +71,19 @@ Step Temp E_pair E_mol TotEng Press Volume
800 1.2424839e+28 2407361.6 0 8.994088e+08 2.3787786e+14 2.5138992e-06
900 1.2358395e+28 4532520.6 0 8.9673706e+08 1.9097312e+14 3.1145903e-06
1000 1.2341057e+28 3219939.5 0 8.9417279e+08 1.5968597e+14 3.7196039e-06
-Loop time of 20.9881 on 1 procs for 1000 steps with 3487 atoms
+Loop time of 20.3026 on 1 procs for 1000 steps with 3487 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 20.268 | 20.268 | 20.268 | 0.0 | 96.57
-Neigh | 0.59991 | 0.59991 | 0.59991 | 0.0 | 2.86
-Comm | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 0.01
-Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00
-Modify | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.49
-Other | | 0.01511 | | | 0.07
+Pair | 19.625 | 19.625 | 19.625 | 0.0 | 96.66
+Neigh | 0.57013 | 0.57013 | 0.57013 | 0.0 | 2.81
+Comm | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.01
+Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00
+Modify | 0.092173 | 0.092173 | 0.092173 | 0.0 | 0.45
+Other | | 0.01359 | | | 0.07
Nlocal: 3487 ave 3487 max 3487 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -101,4 +101,4 @@ Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:21
+Total wall time: 0:00:20
diff --git a/examples/peri/log.15Feb16.peri.g++.4 b/examples/peri/log.5Oct16.peri.g++.4
similarity index 88%
rename from examples/peri/log.15Feb16.peri.g++.4
rename to examples/peri/log.5Oct16.peri.g++.4
index bdfa29a4cee2d2bda774053b1d49c91755ab7189..cb478772af3878cdccedef3525bcd02ec5bd2dc8 100644
--- a/examples/peri/log.15Feb16.peri.g++.4
+++ b/examples/peri/log.5Oct16.peri.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# small Peridynamic cylinder hit by projectile
units si
@@ -71,19 +71,19 @@ Step Temp E_pair E_mol TotEng Press Volume
800 1.2424839e+28 2407361.5 0 8.994088e+08 2.3787786e+14 2.5138992e-06
900 1.2358395e+28 4532520.1 0 8.9673706e+08 1.9097312e+14 3.1145903e-06
1000 1.2341057e+28 3219974.3 0 8.9417286e+08 1.5968598e+14 3.7196039e-06
-Loop time of 5.93611 on 4 procs for 1000 steps with 3487 atoms
+Loop time of 5.91321 on 4 procs for 1000 steps with 3487 atoms
99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 4.6969 | 5.0667 | 5.4557 | 15.1 | 85.35
-Neigh | 0.11722 | 0.15148 | 0.18695 | 8.1 | 2.55
-Comm | 0.24957 | 0.67644 | 1.083 | 45.2 | 11.40
-Output | 0.00026965 | 0.00032377 | 0.00040698 | 0.3 | 0.01
-Modify | 0.02939 | 0.029681 | 0.030176 | 0.2 | 0.50
-Other | | 0.01153 | | | 0.19
+Pair | 4.5763 | 5.0164 | 5.502 | 15.8 | 84.83
+Neigh | 0.11212 | 0.14636 | 0.1811 | 7.8 | 2.48
+Comm | 0.18545 | 0.70922 | 1.1869 | 45.6 | 11.99
+Output | 0.00026011 | 0.00030977 | 0.00038433 | 0.3 | 0.01
+Modify | 0.028668 | 0.029356 | 0.030043 | 0.4 | 0.50
+Other | | 0.01158 | | | 0.20
Nlocal: 871.75 ave 920 max 824 min
Histogram: 1 0 0 1 0 0 1 0 0 1
diff --git a/examples/pour/log.15Feb16.pour.2d.g++.1 b/examples/pour/log.5Oct16.pour.2d.g++.1
similarity index 82%
rename from examples/pour/log.15Feb16.pour.2d.g++.1
rename to examples/pour/log.5Oct16.pour.2d.g++.1
index a440536edae430bff8dcee5ab8aceb2667e76f8c..f80a61a55fae99f602ee116c7a2dc70e368c3340 100644
--- a/examples/pour/log.15Feb16.pour.2d.g++.1
+++ b/examples/pour/log.5Oct16.pour.2d.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pour 2d granular particles into container
dimension 2
@@ -27,8 +27,8 @@ timestep 0.001
fix 1 all nve/sphere
fix 2 all gravity 1.0 spherical 0.0 -180.0
-fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
-fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
+fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
+fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
fix ins all pour 1000 1 4767548 vol 0.4 10 diam range 0.5 1.0 region slab
@@ -58,8 +58,8 @@ Neighbor list info ...
master list distance cutoff = 1.2
ghost atom cutoff = 1.2
binsize = 0.6 -> bins = 167 84 2
-Memory usage per processor = 2.75187 Mbytes
-Step Atoms KinEng 1 Volume
+Memory usage per processor = 2.75186 Mbytes
+Step Atoms KinEng c_1 Volume
0 0 -0 0 5000
1000 224 201.77464 0 5000
2000 224 372.42868 0 5000
@@ -86,20 +86,20 @@ Step Atoms KinEng 1 Volume
23000 1000 16.115382 7.9435503 5000
24000 1000 11.971003 5.9411126 5000
25000 1000 10.404117 4.3811155 5000
-Loop time of 3.04462 on 1 procs for 25000 steps with 1000 atoms
+Loop time of 3.00132 on 1 procs for 25000 steps with 1000 atoms
-Performance: 709447.910 tau/day, 8211.203 timesteps/s
+Performance: 719682.852 tau/day, 8329.663 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.2896 | 1.2896 | 1.2896 | 0.0 | 42.36
-Neigh | 0.40714 | 0.40714 | 0.40714 | 0.0 | 13.37
-Comm | 0.0080216 | 0.0080216 | 0.0080216 | 0.0 | 0.26
-Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.01
-Modify | 1.2178 | 1.2178 | 1.2178 | 0.0 | 40.00
-Other | | 0.1217 | | | 4.00
+Pair | 1.2554 | 1.2554 | 1.2554 | 0.0 | 41.83
+Neigh | 0.4288 | 0.4288 | 0.4288 | 0.0 | 14.29
+Comm | 0.0078034 | 0.0078034 | 0.0078034 | 0.0 | 0.26
+Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01
+Modify | 1.177 | 1.177 | 1.177 | 0.0 | 39.21
+Other | | 0.132 | | | 4.40
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/pour/log.15Feb16.pour.2d.g++.4 b/examples/pour/log.5Oct16.pour.2d.g++.4
similarity index 81%
rename from examples/pour/log.15Feb16.pour.2d.g++.4
rename to examples/pour/log.5Oct16.pour.2d.g++.4
index 1145101b34f372c123e2dbb688ab5b174c6faea1..ee88b942842896e315bd56c2d646038a569997af 100644
--- a/examples/pour/log.15Feb16.pour.2d.g++.4
+++ b/examples/pour/log.5Oct16.pour.2d.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pour 2d granular particles into container
dimension 2
@@ -27,8 +27,8 @@ timestep 0.001
fix 1 all nve/sphere
fix 2 all gravity 1.0 spherical 0.0 -180.0
-fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
-fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
+fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
+fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
fix ins all pour 1000 1 4767548 vol 0.4 10 diam range 0.5 1.0 region slab
@@ -58,8 +58,8 @@ Neighbor list info ...
master list distance cutoff = 1.2
ghost atom cutoff = 1.2
binsize = 0.6 -> bins = 167 84 2
-Memory usage per processor = 2.71741 Mbytes
-Step Atoms KinEng 1 Volume
+Memory usage per processor = 2.7174 Mbytes
+Step Atoms KinEng c_1 Volume
0 0 -0 0 5000
1000 224 201.77464 0 5000
2000 224 372.42868 0 5000
@@ -86,20 +86,20 @@ Step Atoms KinEng 1 Volume
23000 1000 11.97674 5.2548063 5000
24000 1000 7.8974699 3.7396899 5000
25000 1000 6.1288038 2.2056805 5000
-Loop time of 0.977215 on 4 procs for 25000 steps with 1000 atoms
+Loop time of 0.974647 on 4 procs for 25000 steps with 1000 atoms
-Performance: 2210364.086 tau/day, 25582.918 timesteps/s
-98.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2216187.157 tau/day, 25650.314 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.30766 | 0.33267 | 0.35001 | 3.1 | 34.04
-Neigh | 0.094669 | 0.1019 | 0.10693 | 1.6 | 10.43
-Comm | 0.060945 | 0.078421 | 0.097028 | 5.5 | 8.02
-Output | 0.00042653 | 0.00045699 | 0.00049639 | 0.1 | 0.05
-Modify | 0.2936 | 0.30701 | 0.31712 | 1.7 | 31.42
-Other | | 0.1568 | | | 16.04
+Pair | 0.29556 | 0.31544 | 0.33654 | 3.0 | 32.36
+Neigh | 0.10012 | 0.10782 | 0.11355 | 1.7 | 11.06
+Comm | 0.081835 | 0.087606 | 0.098412 | 2.2 | 8.99
+Output | 0.00039244 | 0.00043273 | 0.0004766 | 0.2 | 0.04
+Modify | 0.28155 | 0.29814 | 0.31262 | 2.2 | 30.59
+Other | | 0.1652 | | | 16.95
Nlocal: 250 ave 267 max 232 min
Histogram: 1 0 0 0 1 1 0 0 0 1
diff --git a/examples/pour/log.15Feb16.pour.2d.molecule.g++.1 b/examples/pour/log.5Oct16.pour.2d.molecule.g++.1
similarity index 63%
rename from examples/pour/log.15Feb16.pour.2d.molecule.g++.1
rename to examples/pour/log.5Oct16.pour.2d.molecule.g++.1
index bfe706ba9719a87dddf925ff8b5c0f150a17ae05..c4533f3f0cd177120302479d971a243e007c8f2e 100644
--- a/examples/pour/log.15Feb16.pour.2d.molecule.g++.1
+++ b/examples/pour/log.5Oct16.pour.2d.molecule.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pour 2d granular particles into container
dimension 2
@@ -29,8 +29,8 @@ pair_coeff * *
timestep 0.001
fix 2 all gravity 1.0 spherical 0.0 -180.0
-fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
-fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
+fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
+fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
molecule object molecule.vshape
Read molecule object:
@@ -80,47 +80,47 @@ Neighbor list info ...
ghost atom cutoff = 2.5
binsize = 0.6 -> bins = 167 84 2
Memory usage per processor = 2.75807 Mbytes
-Step Atoms KinEng 1 Volume
+Step Atoms KinEng c_1 Volume
0 0 -0 0 5000
1000 130 259.24123 2.3772821e-30 5000
2000 130 465.39775 9.5010246e-30 5000
3000 130 736.55426 2.1365791e-29 5000
4000 260 1274.295 6.045774e-05 5000
5000 260 1855.4991 0.0021687846 5000
- 6000 260 1936.8934 6.9705094 5000
- 7000 390 1909.1519 11.402993 5000
- 8000 390 1958.2549 10.910611 5000
- 9000 390 1968.6293 14.080709 5000
- 10000 520 2278.4559 8.2512574 5000
- 11000 520 1952.4436 6.8525602 5000
- 12000 520 1391.9826 3.6742003 5000
- 13000 650 1608.9033 2.2121034 5000
- 14000 650 1562.8758 2.9284792 5000
- 15000 650 1549.101 2.432552 5000
- 16000 780 1718.9486 2.339785 5000
- 17000 780 1646.7053 5.1414663 5000
- 18000 780 1441.0842 3.7040072 5000
- 19000 910 1546.6435 2.5109623 5000
- 20000 910 1379.5416 4.2028322 5000
- 21000 910 1155.2864 2.05953 5000
- 22000 1040 1237.0246 3.0494101 5000
- 23000 1040 1160.8301 3.0040354 5000
- 24000 1040 1192.673 1.6310726 5000
- 25000 1170 1128.3916 3.3745733 5000
-Loop time of 3.24674 on 1 procs for 25000 steps with 1170 atoms
-
-Performance: 665282.302 tau/day, 7700.027 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+ 6000 260 1743.415 1.9678991 5000
+ 7000 390 1675.8228 2.0085353 5000
+ 8000 390 1845.2936 2.678293 5000
+ 9000 390 1747.0301 2.5461774 5000
+ 10000 520 2204.3744 1.3847146 5000
+ 11000 520 1872.5943 6.5018283 5000
+ 12000 520 1448.8705 3.2789997 5000
+ 13000 650 1687.7845 2.4723994 5000
+ 14000 650 1534.5832 1.7381523 5000
+ 15000 650 1517.5812 2.4425352 5000
+ 16000 780 1681.4276 3.5245463 5000
+ 17000 780 1660.4845 3.5652485 5000
+ 18000 780 1400.1788 4.1717202 5000
+ 19000 910 1525.4386 3.2537276 5000
+ 20000 910 1326.4257 3.5226044 5000
+ 21000 910 1125.4321 3.1564949 5000
+ 22000 1040 1262.0253 1.6097601 5000
+ 23000 1040 1042.7 3.1078701 5000
+ 24000 1040 1167.4717 1.4954047 5000
+ 25000 1170 1214.9087 2.4525541 5000
+Loop time of 3.19438 on 1 procs for 25000 steps with 1170 atoms
+
+Performance: 676187.595 tau/day, 7826.245 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.90701 | 0.90701 | 0.90701 | 0.0 | 27.94
-Neigh | 0.25099 | 0.25099 | 0.25099 | 0.0 | 7.73
-Comm | 0.010076 | 0.010076 | 0.010076 | 0.0 | 0.31
-Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.02
-Modify | 1.9744 | 1.9744 | 1.9744 | 0.0 | 60.81
-Other | | 0.1038 | | | 3.20
+Pair | 0.87733 | 0.87733 | 0.87733 | 0.0 | 27.46
+Neigh | 0.25913 | 0.25913 | 0.25913 | 0.0 | 8.11
+Comm | 0.0095103 | 0.0095103 | 0.0095103 | 0.0 | 0.30
+Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.01
+Modify | 1.941 | 1.941 | 1.941 | 0.0 | 60.76
+Other | | 0.107 | | | 3.35
Nlocal: 1170 ave 1170 max 1170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -131,6 +131,6 @@ Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1699
Ave neighs/atom = 1.45214
-Neighbor list builds = 1737
+Neighbor list builds = 1715
Dangerous builds = 0
Total wall time: 0:00:03
diff --git a/examples/pour/log.15Feb16.pour.2d.molecule.g++.4 b/examples/pour/log.5Oct16.pour.2d.molecule.g++.4
similarity index 59%
rename from examples/pour/log.15Feb16.pour.2d.molecule.g++.4
rename to examples/pour/log.5Oct16.pour.2d.molecule.g++.4
index dd002f2238a7e5659f0912268af5712ed8b27222..604fd716739325b1a854931c3cf64d87cd09b5e6 100644
--- a/examples/pour/log.15Feb16.pour.2d.molecule.g++.4
+++ b/examples/pour/log.5Oct16.pour.2d.molecule.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pour 2d granular particles into container
dimension 2
@@ -29,8 +29,8 @@ pair_coeff * *
timestep 0.001
fix 2 all gravity 1.0 spherical 0.0 -180.0
-fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
-fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
+fix xwalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
+fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
molecule object molecule.vshape
Read molecule object:
@@ -80,57 +80,57 @@ Neighbor list info ...
ghost atom cutoff = 2.5
binsize = 0.6 -> bins = 167 84 2
Memory usage per processor = 2.72041 Mbytes
-Step Atoms KinEng 1 Volume
+Step Atoms KinEng c_1 Volume
0 0 -0 0 5000
1000 130 259.24123 2.3773387e-30 5000
2000 130 465.39775 9.5010816e-30 5000
3000 130 736.55426 2.1365846e-29 5000
4000 260 1274.295 6.045774e-05 5000
5000 260 1855.4991 0.0021687846 5000
- 6000 260 1936.8934 6.9705094 5000
- 7000 390 1909.1519 11.402993 5000
- 8000 390 1958.2549 10.910611 5000
- 9000 390 1968.6293 14.080709 5000
- 10000 520 2278.4559 8.2512574 5000
- 11000 520 1952.4436 6.8525602 5000
- 12000 520 1391.9826 3.6742003 5000
- 13000 650 1608.8924 2.2123232 5000
- 14000 650 1562.872 2.9306477 5000
- 15000 650 1548.2428 2.4495128 5000
- 16000 780 1712.8658 2.2773941 5000
- 17000 780 1649.1423 4.9833774 5000
- 18000 780 1421.6645 4.0064802 5000
- 19000 910 1574.37 2.4833854 5000
- 20000 910 1354.8838 5.1248395 5000
- 21000 910 1156.7385 2.5239056 5000
- 22000 1040 1233.7916 2.9364978 5000
- 23000 1040 1150.2238 2.5059515 5000
- 24000 1040 1224.372 1.6145537 5000
- 25000 1170 1202.871 2.6775319 5000
-Loop time of 1.18423 on 4 procs for 25000 steps with 1170 atoms
-
-Performance: 1823968.216 tau/day, 21110.743 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+ 6000 260 1743.415 1.9678991 5000
+ 7000 390 1675.8228 2.0085353 5000
+ 8000 390 1845.2936 2.678293 5000
+ 9000 390 1747.0301 2.5461774 5000
+ 10000 520 2204.3744 1.3847146 5000
+ 11000 520 1872.5943 6.5018283 5000
+ 12000 520 1448.8705 3.2789997 5000
+ 13000 650 1687.7845 2.4723994 5000
+ 14000 650 1534.5832 1.7381523 5000
+ 15000 650 1517.5812 2.4425352 5000
+ 16000 780 1680.8761 3.5506853 5000
+ 17000 780 1661.6046 3.6673972 5000
+ 18000 780 1391.3201 4.1075002 5000
+ 19000 910 1526.6687 3.410537 5000
+ 20000 910 1387.6908 2.7370047 5000
+ 21000 910 1056.6723 2.5690119 5000
+ 22000 1040 1226.7461 1.2299974 5000
+ 23000 1040 1106.7165 3.1057108 5000
+ 24000 1040 1161.9203 2.0994962 5000
+ 25000 1170 1187.5093 2.959617 5000
+Loop time of 1.20622 on 4 procs for 25000 steps with 1170 atoms
+
+Performance: 1790713.641 tau/day, 20725.852 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.22024 | 0.23723 | 0.25431 | 2.6 | 20.03
-Neigh | 0.057575 | 0.064853 | 0.070241 | 1.8 | 5.48
-Comm | 0.068985 | 0.082663 | 0.097154 | 3.9 | 6.98
-Output | 0.00060296 | 0.00069225 | 0.0009203 | 0.5 | 0.06
-Modify | 0.67185 | 0.6862 | 0.69518 | 1.1 | 57.94
-Other | | 0.1126 | | | 9.51
-
-Nlocal: 292.5 ave 304 max 278 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-Nghost: 42.5 ave 58 max 27 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Neighs: 427 ave 456 max 388 min
+Pair | 0.22275 | 0.23039 | 0.23778 | 1.1 | 19.10
+Neigh | 0.064599 | 0.067646 | 0.069656 | 0.7 | 5.61
+Comm | 0.079895 | 0.092342 | 0.10857 | 3.5 | 7.66
+Output | 0.00061584 | 0.00065601 | 0.00075412 | 0.2 | 0.05
+Modify | 0.69333 | 0.69728 | 0.70102 | 0.3 | 57.81
+Other | | 0.1179 | | | 9.78
+
+Nlocal: 292.5 ave 296 max 285 min
+Histogram: 1 0 0 0 0 0 0 0 1 2
+Nghost: 44 ave 60 max 21 min
Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs: 433.25 ave 449 max 418 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
-Total # of neighbors = 1708
-Ave neighs/atom = 1.45983
-Neighbor list builds = 1732
+Total # of neighbors = 1733
+Ave neighs/atom = 1.4812
+Neighbor list builds = 1708
Dangerous builds = 0
Total wall time: 0:00:01
diff --git a/examples/pour/log.15Feb16.pour.g++.1 b/examples/pour/log.5Oct16.pour.g++.1
similarity index 82%
rename from examples/pour/log.15Feb16.pour.g++.1
rename to examples/pour/log.5Oct16.pour.g++.1
index 6515c6178e6d61bbdf8473b2a1e21869a18dbd38..23e2acd6ddfab55a72ef68ca3490848b585fc128 100644
--- a/examples/pour/log.15Feb16.pour.g++.1
+++ b/examples/pour/log.5Oct16.pour.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pour granular particles into chute container, then induce flow
atom_style sphere
@@ -26,7 +26,7 @@ timestep 0.001
fix 1 all nve/sphere
fix 2 all gravity 1.0 spherical 0.0 -180.0
-fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
+fix zlower all wall/gran hooke/history 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
@@ -55,7 +55,7 @@ Neighbor list info ...
ghost atom cutoff = 1.2
binsize = 0.6 -> bins = 34 34 28
Memory usage per processor = 2.90017 Mbytes
-Step Atoms KinEng 1 Volume
+Step Atoms KinEng c_1 Volume
0 0 -0 0 6600
1000 402 768.04606 0 6600
2000 402 1407.1714 0 6600
@@ -82,20 +82,20 @@ Step Atoms KinEng 1 Volume
23000 3000 446.47658 39.719019 6600
24000 3000 331.57201 24.034747 6600
25000 3000 239.90493 18.457205 6600
-Loop time of 9.98164 on 1 procs for 25000 steps with 3000 atoms
+Loop time of 9.8391 on 1 procs for 25000 steps with 3000 atoms
-Performance: 216397.236 tau/day, 2504.598 timesteps/s
+Performance: 219532.250 tau/day, 2540.883 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 5.5892 | 5.5892 | 5.5892 | 0.0 | 55.99
-Neigh | 1.5595 | 1.5595 | 1.5595 | 0.0 | 15.62
-Comm | 0.21001 | 0.21001 | 0.21001 | 0.0 | 2.10
-Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.01
-Modify | 2.3514 | 2.3514 | 2.3514 | 0.0 | 23.56
-Other | | 0.271 | | | 2.71
+Pair | 5.5009 | 5.5009 | 5.5009 | 0.0 | 55.91
+Neigh | 1.57 | 1.57 | 1.57 | 0.0 | 15.96
+Comm | 0.20079 | 0.20079 | 0.20079 | 0.0 | 2.04
+Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00
+Modify | 2.2916 | 2.2916 | 2.2916 | 0.0 | 23.29
+Other | | 0.2752 | | | 2.80
Nlocal: 3000 ave 3000 max 3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -112,8 +112,8 @@ Dangerous builds = 0
unfix ins
fix 2 all gravity 1.0 chute 26.0
run 25000
-Memory usage per processor = 7.37566 Mbytes
-Step Atoms KinEng 1 Volume
+Memory usage per processor = 7.31316 Mbytes
+Step Atoms KinEng c_1 Volume
25000 3000 239.90493 18.457205 6600
26000 3000 86.453151 19.990229 6600
27000 3000 104.03763 12.243926 6600
@@ -140,20 +140,20 @@ Step Atoms KinEng 1 Volume
48000 3000 16184.643 202.00907 6600
49000 3000 17573.204 215.30429 6600
50000 3000 19117.749 232.28939 6600
-Loop time of 19.1635 on 1 procs for 25000 steps with 3000 atoms
+Loop time of 18.9367 on 1 procs for 25000 steps with 3000 atoms
-Performance: 112714.075 tau/day, 1304.561 timesteps/s
+Performance: 114064.182 tau/day, 1320.187 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 12.221 | 12.221 | 12.221 | 0.0 | 63.77
-Neigh | 2.2719 | 2.2719 | 2.2719 | 0.0 | 11.86
-Comm | 0.44526 | 0.44526 | 0.44526 | 0.0 | 2.32
-Output | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.00
-Modify | 3.7599 | 3.7599 | 3.7599 | 0.0 | 19.62
-Other | | 0.4643 | | | 2.42
+Pair | 12.058 | 12.058 | 12.058 | 0.0 | 63.68
+Neigh | 2.3177 | 2.3177 | 2.3177 | 0.0 | 12.24
+Comm | 0.4221 | 0.4221 | 0.4221 | 0.0 | 2.23
+Output | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.00
+Modify | 3.6817 | 3.6817 | 3.6817 | 0.0 | 19.44
+Other | | 0.4563 | | | 2.41
Nlocal: 3000 ave 3000 max 3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -166,4 +166,4 @@ Total # of neighbors = 13997
Ave neighs/atom = 4.66567
Neighbor list builds = 836
Dangerous builds = 0
-Total wall time: 0:00:29
+Total wall time: 0:00:28
diff --git a/examples/pour/log.15Feb16.pour.g++.4 b/examples/pour/log.5Oct16.pour.g++.4
similarity index 81%
rename from examples/pour/log.15Feb16.pour.g++.4
rename to examples/pour/log.5Oct16.pour.g++.4
index f7063e5891c4c99f4e11a4fb01f40e0df386a9d5..28e463121a9a8cb449b4bc76c5b81d7b6d58cef1 100644
--- a/examples/pour/log.15Feb16.pour.g++.4
+++ b/examples/pour/log.5Oct16.pour.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Pour granular particles into chute container, then induce flow
atom_style sphere
@@ -26,7 +26,7 @@ timestep 0.001
fix 1 all nve/sphere
fix 2 all gravity 1.0 spherical 0.0 -180.0
-fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
+fix zlower all wall/gran hooke/history 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
@@ -54,8 +54,8 @@ Neighbor list info ...
master list distance cutoff = 1.2
ghost atom cutoff = 1.2
binsize = 0.6 -> bins = 34 34 28
-Memory usage per processor = 2.77531 Mbytes
-Step Atoms KinEng 1 Volume
+Memory usage per processor = 2.7753 Mbytes
+Step Atoms KinEng c_1 Volume
0 0 -0 0 6600
1000 402 768.04606 0 6600
2000 402 1407.1714 0 6600
@@ -82,20 +82,20 @@ Step Atoms KinEng 1 Volume
23000 3000 456.26221 36.394458 6600
24000 3000 334.38331 26.256087 6600
25000 3000 233.7217 18.768345 6600
-Loop time of 2.97699 on 4 procs for 25000 steps with 3000 atoms
+Loop time of 3.00537 on 4 procs for 25000 steps with 3000 atoms
-Performance: 725563.868 tau/day, 8397.730 timesteps/s
+Performance: 718714.211 tau/day, 8318.452 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.3818 | 1.4161 | 1.4613 | 2.9 | 47.57
-Neigh | 0.39047 | 0.40059 | 0.40954 | 1.3 | 13.46
-Comm | 0.30601 | 0.31937 | 0.33453 | 2.2 | 10.73
-Output | 0.00056505 | 0.00065571 | 0.00070286 | 0.2 | 0.02
-Modify | 0.60454 | 0.61377 | 0.62323 | 1.1 | 20.62
-Other | | 0.2265 | | | 7.61
+Pair | 1.328 | 1.3659 | 1.4112 | 2.9 | 45.45
+Neigh | 0.39528 | 0.40948 | 0.42265 | 1.6 | 13.62
+Comm | 0.36134 | 0.36901 | 0.37668 | 0.9 | 12.28
+Output | 0.00052094 | 0.00060934 | 0.0006752 | 0.2 | 0.02
+Modify | 0.5892 | 0.60403 | 0.61671 | 1.3 | 20.10
+Other | | 0.2564 | | | 8.53
Nlocal: 750 ave 765 max 730 min
Histogram: 1 0 0 0 1 0 0 0 1 1
@@ -112,8 +112,8 @@ Dangerous builds = 0
unfix ins
fix 2 all gravity 1.0 chute 26.0
run 25000
-Memory usage per processor = 7.22932 Mbytes
-Step Atoms KinEng 1 Volume
+Memory usage per processor = 7.16682 Mbytes
+Step Atoms KinEng c_1 Volume
25000 3000 233.7217 18.768345 6600
26000 3000 80.58756 21.114703 6600
27000 3000 112.90794 11.760837 6600
@@ -140,20 +140,20 @@ Step Atoms KinEng 1 Volume
48000 3000 15555.796 204.40316 6600
49000 3000 16694.338 208.98934 6600
50000 3000 17936.665 192.19442 6600
-Loop time of 5.6096 on 4 procs for 25000 steps with 3000 atoms
+Loop time of 5.5877 on 4 procs for 25000 steps with 3000 atoms
-Performance: 385054.499 tau/day, 4456.649 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 386563.121 tau/day, 4474.110 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.0572 | 3.1012 | 3.1483 | 1.8 | 55.28
-Neigh | 0.57694 | 0.58054 | 0.5881 | 0.6 | 10.35
-Comm | 0.52065 | 0.53928 | 0.55884 | 1.8 | 9.61
-Output | 0.00074744 | 0.00090379 | 0.0011649 | 0.5 | 0.02
-Modify | 0.94697 | 0.95569 | 0.96864 | 0.9 | 17.04
-Other | | 0.432 | | | 7.70
+Pair | 2.9862 | 3.0411 | 3.0685 | 1.9 | 54.42
+Neigh | 0.58638 | 0.60065 | 0.61313 | 1.2 | 10.75
+Comm | 0.49186 | 0.50314 | 0.51344 | 1.2 | 9.00
+Output | 0.00076151 | 0.0010245 | 0.0012021 | 0.5 | 0.02
+Modify | 0.93086 | 0.95139 | 0.96527 | 1.3 | 17.03
+Other | | 0.4904 | | | 8.78
Nlocal: 750 ave 758 max 741 min
Histogram: 1 0 0 0 0 2 0 0 0 1
diff --git a/examples/prd/log.29Sep16.prd.g++.4 b/examples/prd/log.29Sep16.prd.g++.4
deleted file mode 100644
index 450ed4bb4aa76100230e56d04f1ddfa328aadf75..0000000000000000000000000000000000000000
--- a/examples/prd/log.29Sep16.prd.g++.4
+++ /dev/null
@@ -1,22 +0,0 @@
-LAMMPS (28 Sep 2016)
-Running on 4 partitions of processors
-Step CPU Clock Event Correlated Coincident Replica
-100 0.000 0 0 0 0 0
-100 0.521 0 0 0 0 0
-100 0.670 0 0 0 0 0
-100 0.822 0 0 0 0 0
-100 0.896 0 0 0 0 0
-200 1.555 400 1 0 4 1
-300 1.918 500 2 1 1 1
-500 3.476 772 3 0 2 2
-800 5.379 1328 4 0 2 2
-1000 6.914 1636 5 0 1 3
-1000 7.859 1636 5 0 1 3
-1200 8.658 1908 6 0 1 2
-1300 9.018 2008 7 1 1 2
-1900 12.005 4024 8 0 1 3
-1900 12.539 4024 8 0 1 3
-1900 12.861 4024 8 0 1 3
-1900 13.027 4024 8 0 1 3
-2100 13.798 4220 9 0 2 3
-Loop time of 13.8021 on 4 procs for 2000 steps with 511 atoms
diff --git a/examples/prd/log.29Sep16.prd.g++.8 b/examples/prd/log.29Sep16.prd.g++.8
deleted file mode 100644
index 6c3d03482029e2d98d34fdc7a6ee3cf8e60dfc76..0000000000000000000000000000000000000000
--- a/examples/prd/log.29Sep16.prd.g++.8
+++ /dev/null
@@ -1,22 +0,0 @@
-LAMMPS (28 Sep 2016)
-Running on 4 partitions of processors
-Step CPU Clock Event Correlated Coincident Replica
-100 0.000 0 0 0 0 0
-100 0.289 0 0 0 0 0
-100 0.373 0 0 0 0 0
-100 0.458 0 0 0 0 0
-100 0.500 0 0 0 0 0
-200 0.800 400 1 0 4 1
-300 0.999 500 2 1 1 1
-500 1.834 772 3 0 2 2
-800 2.864 1328 4 0 2 2
-1000 3.706 1636 5 0 1 3
-1000 4.211 1636 5 0 1 3
-1200 4.655 1908 6 0 1 2
-1300 4.854 2008 7 1 1 2
-1900 6.503 4024 8 0 1 3
-1900 6.792 4024 8 0 1 3
-1900 6.968 4024 8 0 1 3
-1900 7.055 4024 8 0 1 3
-2100 7.463 4220 9 0 2 3
-Loop time of 7.46531 on 8 procs for 2000 steps with 511 atoms
diff --git a/examples/prd/log.5Oct16.prd.g++.4 b/examples/prd/log.5Oct16.prd.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..06b537487217fc491c2acb473692a94108da52e4
--- /dev/null
+++ b/examples/prd/log.5Oct16.prd.g++.4
@@ -0,0 +1,22 @@
+LAMMPS (5 Oct 2016)
+Running on 4 partitions of processors
+Step CPU Clock Event Correlated Coincident Replica
+100 0.000 0 0 0 0 0
+100 0.518 0 0 0 0 0
+100 0.666 0 0 0 0 0
+100 0.816 0 0 0 0 0
+100 0.890 0 0 0 0 0
+200 1.482 400 1 0 4 1
+300 1.846 500 2 1 1 1
+500 3.392 772 3 0 2 2
+800 5.293 1328 4 0 2 2
+1000 6.853 1636 5 0 1 3
+1000 7.799 1636 5 0 1 3
+1200 8.595 1908 6 0 1 2
+1300 8.956 2008 7 1 1 2
+1900 11.936 4024 8 0 1 3
+1900 12.456 4024 8 0 1 3
+1900 12.768 4024 8 0 1 3
+1900 12.925 4024 8 0 1 3
+2100 13.666 4220 9 0 2 3
+Loop time of 13.6703 on 4 procs for 2000 steps with 511 atoms
diff --git a/examples/prd/log.5Oct16.prd.g++.8 b/examples/prd/log.5Oct16.prd.g++.8
new file mode 100644
index 0000000000000000000000000000000000000000..b7cee41f81da0258dba9cacbf55470a60e7aade9
--- /dev/null
+++ b/examples/prd/log.5Oct16.prd.g++.8
@@ -0,0 +1,22 @@
+LAMMPS (5 Oct 2016)
+Running on 4 partitions of processors
+Step CPU Clock Event Correlated Coincident Replica
+100 0.000 0 0 0 0 0
+100 0.288 0 0 0 0 0
+100 0.372 0 0 0 0 0
+100 0.456 0 0 0 0 0
+100 0.498 0 0 0 0 0
+200 0.799 400 1 0 4 1
+300 0.996 500 2 1 1 1
+500 1.826 772 3 0 2 2
+800 2.854 1328 4 0 2 2
+1000 3.686 1636 5 0 1 3
+1000 4.192 1636 5 0 1 3
+1200 4.632 1908 6 0 1 2
+1300 4.831 2008 7 1 1 2
+1900 6.470 4024 8 0 1 3
+1900 6.757 4024 8 0 1 3
+1900 6.933 4024 8 0 1 3
+1900 7.019 4024 8 0 1 3
+2100 7.426 4220 9 0 2 3
+Loop time of 7.42886 on 8 procs for 2000 steps with 511 atoms
diff --git a/examples/prd/screen.29Sep16.prd.g++.4.0 b/examples/prd/screen.5Oct16.prd.g++.4.0
similarity index 84%
rename from examples/prd/screen.29Sep16.prd.g++.4.0
rename to examples/prd/screen.5Oct16.prd.g++.4.0
index 96919e3ec7a174b446394624ff8e587817f65a49..ef406769b340200bf813cbb5b7b1316a6c0c9c1b 100644
--- a/examples/prd/screen.29Sep16.prd.g++.4.0
+++ b/examples/prd/screen.5Oct16.prd.g++.4.0
@@ -1,4 +1,4 @@
-LAMMPS (28 Sep 2016)
+LAMMPS (5 Oct 2016)
Processor partition = 0
Lattice spacing in x,y,z = 5.431 5.431 5.431
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
@@ -32,20 +32,20 @@ Step Temp E_pair E_mol TotEng Press
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
-Loop time of 0.273755 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.256661 on 1 procs for 100 steps with 511 atoms
-Performance: 31.561 ns/day, 0.760 hours/ns, 365.290 timesteps/s
+Performance: 33.663 ns/day, 0.713 hours/ns, 389.619 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.26958 | 0.26958 | 0.26958 | 0.0 | 98.47
-Neigh | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.63
-Comm | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.22
-Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.03
-Modify | 0.0014873 | 0.0014873 | 0.0014873 | 0.0 | 0.54
-Other | | 0.0002794 | | | 0.10
+Pair | 0.25265 | 0.25265 | 0.25265 | 0.0 | 98.44
+Neigh | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.62
+Comm | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.25
+Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03
+Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.55
+Other | | 0.0002866 | | | 0.11
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -75,9 +75,9 @@ Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
-Loop time of 0.0345461 on 1 procs for 14 steps with 511 atoms
+Loop time of 0.032464 on 1 procs for 14 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -93,9 +93,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1452.8121 -2126.5059 -2126.5059 16445.748 -16445.748
-Loop time of 0.029289 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.027174 on 1 procs for 10 steps with 511 atoms
-102.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -103,9 +103,9 @@ Step Temp PotEng c_pe Press v_press
110 1452.8121 -2126.5059 -2126.5059 16445.748 -16445.748
120 1452.8121 -2211.385 -2211.385 9966.2972 -9966.2972
125 1452.8121 -2211.6347 -2211.6347 9949.3951 -9949.3951
-Loop time of 0.038959 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.036375 on 1 procs for 15 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
@@ -114,9 +114,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2126.5059 -2126.5059 18830.257 -18830.257
120 1639.7977 -2113.5848 -2113.5848 18464.351 -18464.351
-Loop time of 0.0301421 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0280931 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -124,9 +124,9 @@ Step Temp PotEng c_pe Press v_press
120 1639.7977 -2113.5848 -2113.5848 18464.351 -18464.351
130 1639.7977 -2211.3624 -2211.3624 11262.955 -11262.955
135 1639.7977 -2211.6325 -2211.6325 11233.071 -11233.071
-Loop time of 0.0367641 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0343051 on 1 procs for 15 steps with 511 atoms
-97.9% CPU use with 1 MPI tasks x no OpenMP threads
+96.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
@@ -135,9 +135,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2113.5848 -2113.5848 19564.632 -19564.632
130 1765.2302 -2109.1677 -2109.1677 19433.114 -19433.114
-Loop time of 0.0301468 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0280089 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -145,9 +145,9 @@ Step Temp PotEng c_pe Press v_press
130 1765.2302 -2109.1677 -2109.1677 19433.114 -19433.114
140 1765.2302 -2211.2936 -2211.2936 12190.144 -12190.144
145 1765.2302 -2211.6272 -2211.6272 12074.895 -12074.895
-Loop time of 0.0347311 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.033082 on 1 procs for 15 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+102.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
@@ -156,9 +156,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2109.1677 -2109.1677 19671.915 -19671.915
140 1727.1459 -2102.4673 -2102.4673 18699.921 -18699.921
-Loop time of 0.0299139 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0285702 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -166,9 +166,9 @@ Step Temp PotEng c_pe Press v_press
140 1727.1459 -2102.4673 -2102.4673 18699.921 -18699.921
150 1727.1459 -2211.2768 -2211.2768 11844.26 -11844.26
155 1727.1459 -2211.6278 -2211.6278 11827.34 -11827.34
-Loop time of 0.0363939 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0346279 on 1 procs for 15 steps with 511 atoms
-96.2% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
@@ -177,9 +177,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2102.4673 -2102.4673 19200.287 -19200.287
150 1873.4316 -2105.5148 -2105.5148 18696.671 -18696.671
-Loop time of 0.0297859 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0284419 on 1 procs for 10 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -187,9 +187,9 @@ Step Temp PotEng c_pe Press v_press
150 1873.4316 -2105.5148 -2105.5148 18696.671 -18696.671
160 1873.4316 -2211.2686 -2211.2686 12836.895 -12836.895
165 1873.4316 -2211.6254 -2211.6254 12841.869 -12841.869
-Loop time of 0.0366321 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.034914 on 1 procs for 15 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+97.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 150
@@ -198,9 +198,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2105.5148 -2105.5148 18192.338 -18192.338
160 1739.8849 -2099.953 -2099.953 17848.765 -17848.765
-Loop time of 0.0305719 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029151 on 1 procs for 10 steps with 511 atoms
-101.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -208,9 +208,9 @@ Step Temp PotEng c_pe Press v_press
160 1739.8849 -2099.953 -2099.953 17848.765 -17848.765
170 1739.8849 -2211.2979 -2211.2979 11990.301 -11990.301
175 1739.8849 -2211.6299 -2211.6299 11913.622 -11913.622
-Loop time of 0.0371571 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.035218 on 1 procs for 15 steps with 511 atoms
-102.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -219,9 +219,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2099.953 -2099.953 18261.639 -18261.639
170 1854.2674 -2101.9779 -2101.9779 17721.606 -17721.606
-Loop time of 0.031136 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298131 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -230,9 +230,9 @@ Step Temp PotEng c_pe Press v_press
180 1854.2674 -2211.372 -2211.372 11119.963 -11119.963
190 1854.2674 -2213.1593 -2213.1593 9338.7993 -9338.7993
194 1854.2674 -2213.3093 -2213.3093 9351.8854 -9351.8854
-Loop time of 0.055028 on 1 procs for 24 steps with 511 atoms
+Loop time of 0.0523911 on 1 procs for 24 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -241,9 +241,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2099.953 -2099.953 18261.639 -18261.639
170 1833.7696 -2100.7459 -2100.7459 18138.576 -18138.576
-Loop time of 0.0313909 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297101 on 1 procs for 10 steps with 511 atoms
-101.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -251,9 +251,9 @@ Step Temp PotEng c_pe Press v_press
170 1833.7696 -2100.7459 -2100.7459 18138.576 -18138.576
180 1833.7696 -2211.1873 -2211.1873 12604.627 -12604.627
186 1833.7696 -2211.6385 -2211.6385 12560.382 -12560.382
-Loop time of 0.038605 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0366039 on 1 procs for 16 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -262,9 +262,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2100.7459 -2100.7459 17906.644 -17906.644
180 1765.9334 -2097.1666 -2097.1666 16932.712 -16932.712
-Loop time of 0.0310919 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029561 on 1 procs for 10 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -272,9 +272,9 @@ Step Temp PotEng c_pe Press v_press
180 1765.9334 -2097.1666 -2097.1666 16932.712 -16932.712
190 1765.9334 -2212.8409 -2212.8409 8728.9873 -8728.9873
196 1765.9334 -2213.3037 -2213.3037 8751.4381 -8751.4381
-Loop time of 0.036974 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0356321 on 1 procs for 16 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+98.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -283,9 +283,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2100.7459 -2100.7459 17906.644 -17906.644
180 1734.5367 -2095.1233 -2095.1233 17606.216 -17606.216
-Loop time of 0.031074 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0292141 on 1 procs for 10 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -293,9 +293,9 @@ Step Temp PotEng c_pe Press v_press
180 1734.5367 -2095.1233 -2095.1233 17606.216 -17606.216
190 1734.5367 -2211.1798 -2211.1798 11888.263 -11888.263
196 1734.5367 -2211.6376 -2211.6376 11881.363 -11881.363
-Loop time of 0.0391929 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0368388 on 1 procs for 16 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -304,9 +304,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2095.1233 -2095.1233 18055.822 -18055.822
190 1782.9451 -2092.6901 -2092.6901 17853.633 -17853.633
-Loop time of 0.0312679 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0294261 on 1 procs for 10 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -314,9 +314,9 @@ Step Temp PotEng c_pe Press v_press
190 1782.9451 -2092.6901 -2092.6901 17853.633 -17853.633
200 1782.9451 -2211.9158 -2211.9158 8813.3194 -8813.3194
208 1782.9451 -2213.2928 -2213.2928 8891.8715 -8891.8715
-Loop time of 0.040081 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0376949 on 1 procs for 18 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -325,9 +325,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2095.1233 -2095.1233 18055.822 -18055.822
190 1889.416 -2099.7215 -2099.7215 17502.237 -17502.237
-Loop time of 0.0310888 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0292349 on 1 procs for 10 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -335,9 +335,9 @@ Step Temp PotEng c_pe Press v_press
190 1889.416 -2099.7215 -2099.7215 17502.237 -17502.237
200 1889.416 -2212.654 -2212.654 9529.2885 -9529.2885
207 1889.416 -2213.3112 -2213.3112 9598.4287 -9598.4287
-Loop time of 0.0385931 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0364442 on 1 procs for 17 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -346,9 +346,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2095.1233 -2095.1233 18055.822 -18055.822
190 1789.4669 -2093.2544 -2093.2544 18249.812 -18249.812
-Loop time of 0.0314169 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029732 on 1 procs for 10 steps with 511 atoms
-98.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -356,9 +356,9 @@ Step Temp PotEng c_pe Press v_press
190 1789.4669 -2093.2544 -2093.2544 18249.812 -18249.812
200 1789.4669 -2211.2032 -2211.2032 12263.146 -12263.146
206 1789.4669 -2211.6361 -2211.6361 12255.749 -12255.749
-Loop time of 0.0395222 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0371079 on 1 procs for 16 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
@@ -367,18 +367,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2093.2544 -2093.2544 18322.154 -18322.154
200 1827.12 -2093.8655 -2093.8655 17845.279 -17845.279
-Loop time of 0.0312469 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0294051 on 1 procs for 10 steps with 511 atoms
-102.4% CPU use with 1 MPI tasks x no OpenMP threads
+102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1827.12 -2093.8655 -2093.8655 17845.279 -17845.279
216 1827.12 -2211.6312 -2211.6312 12508.969 -12508.969
-Loop time of 0.0394988 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0372729 on 1 procs for 16 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -396,18 +396,18 @@ Step Temp PotEng c_pe Press v_press
180 1926.2314 -2089.995 -2089.995 17413.928 -17413.928
190 1832.8331 -2082.5913 -2082.5913 18333.303 -18333.303
200 1854.622 -2082.9246 -2082.9246 18220.687 -18220.687
-Loop time of 0.318565 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.302221 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1854.622 -2082.9246 -2082.9246 18220.687 -18220.687
220 1854.622 -2213.3098 -2213.3098 9353.7749 -9353.7749
-Loop time of 0.0486259 on 1 procs for 20 steps with 511 atoms
+Loop time of 0.0470409 on 1 procs for 20 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
@@ -425,7 +425,7 @@ Step Temp PotEng c_pe Press v_press
280 1798.7066 -2073.7782 -2073.7782 12557.303 -12557.303
290 1913.6232 -2080.5194 -2080.5194 14256.259 -14256.259
300 1895.0855 -2078.5596 -2078.5596 16325.952 -16325.952
-Loop time of 0.32999 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.301998 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -434,9 +434,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
300 1895.0855 -2078.5596 -2078.5596 16325.952 -16325.952
316 1895.0855 -2213.3034 -2213.3034 9627.7838 -9627.7838
-Loop time of 0.039974 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0366719 on 1 procs for 16 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
@@ -454,18 +454,18 @@ Step Temp PotEng c_pe Press v_press
380 1810.9591 -2070.7824 -2070.7824 14230.534 -14230.534
390 1998.071 -2083.3137 -2083.3137 16176.982 -16176.982
400 2139.9451 -2093.181 -2093.181 17737.163 -17737.163
-Loop time of 0.332135 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.30465 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
400 2139.9451 -2093.181 -2093.181 17737.163 -17737.163
417 2139.9451 -2213.3144 -2213.3144 11314.782 -11314.782
-Loop time of 0.042676 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039767 on 1 procs for 17 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -481,18 +481,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1842.3232 -2085.3218 -2085.3218 14478.027 -14478.027
-Loop time of 0.0323122 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030272 on 1 procs for 10 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+102.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
410 1842.3232 -2085.3218 -2085.3218 14478.027 -14478.027
427 1842.3232 -2213.3101 -2213.3101 9268.7414 -9268.7414
-Loop time of 0.0422528 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0393012 on 1 procs for 17 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
@@ -501,18 +501,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2085.3218 -2085.3218 14187.348 -14187.348
420 1772.3705 -2084.1569 -2084.1569 13270.929 -13270.929
-Loop time of 0.0324881 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030304 on 1 procs for 10 steps with 511 atoms
-95.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
420 1772.3705 -2084.1569 -2084.1569 13270.929 -13270.929
437 1772.3705 -2213.3127 -2213.3127 8784.4484 -8784.4484
-Loop time of 0.044045 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041003 on 1 procs for 17 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
@@ -521,18 +521,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2084.1569 -2084.1569 13460.69 -13460.69
430 1835.6223 -2087.1873 -2087.1873 14266.422 -14266.422
-Loop time of 0.0323069 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030087 on 1 procs for 10 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
430 1835.6223 -2087.1873 -2087.1873 14266.422 -14266.422
446 1835.6223 -2213.3029 -2213.3029 9225.134 -9225.134
-Loop time of 0.040767 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0380151 on 1 procs for 16 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 430
@@ -541,18 +541,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2087.1873 -2087.1873 14021.766 -14021.766
440 1855.7704 -2091.5781 -2091.5781 12869.646 -12869.646
-Loop time of 0.0320799 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298629 on 1 procs for 10 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
440 1855.7704 -2091.5781 -2091.5781 12869.646 -12869.646
456 1855.7704 -2213.3003 -2213.3003 9362.3417 -9362.3417
-Loop time of 0.04234 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0393491 on 1 procs for 16 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
@@ -561,18 +561,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2091.5781 -2091.5781 12486.611 -12486.611
450 1828.319 -2094.185 -2094.185 13059.076 -13059.076
-Loop time of 0.0319321 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296991 on 1 procs for 10 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
450 1828.319 -2094.185 -2094.185 13059.076 -13059.076
466 1828.319 -2213.3014 -2213.3014 9177.175 -9177.175
-Loop time of 0.0417979 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0388432 on 1 procs for 16 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
@@ -581,18 +581,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2094.185 -2094.185 12864.58 -12864.58
460 1737.9105 -2090.7979 -2090.7979 13186.64 -13186.64
-Loop time of 0.0323472 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030139 on 1 procs for 10 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
460 1737.9105 -2090.7979 -2090.7979 13186.64 -13186.64
476 1737.9105 -2213.2979 -2213.2979 8555.4631 -8555.4631
-Loop time of 0.0394211 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.036649 on 1 procs for 16 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
@@ -601,18 +601,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2090.7979 -2090.7979 13613.075 -13613.075
470 1850.8019 -2094.8772 -2094.8772 13189.811 -13189.811
-Loop time of 0.031769 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0295422 on 1 procs for 10 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
470 1850.8019 -2094.8772 -2094.8772 13189.811 -13189.811
486 1850.8019 -2213.2974 -2213.2974 9330.3915 -9330.3915
-Loop time of 0.042372 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.039438 on 1 procs for 16 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
@@ -621,16 +621,16 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2094.8772 -2094.8772 12840.901 -12840.901
480 1693.2923 -2088.5151 -2088.5151 12918.632 -12918.632
-Loop time of 0.032038 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298941 on 1 procs for 10 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
480 1693.2923 -2088.5151 -2088.5151 12918.632 -12918.632
496 1693.2923 -2213.2982 -2213.2982 8246.2108 -8246.2108
-Loop time of 0.0423791 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0393312 on 1 procs for 16 steps with 511 atoms
99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -641,18 +641,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2088.5151 -2088.5151 13651.508 -13651.508
490 1832.5743 -2091.3312 -2091.3312 12826.919 -12826.919
-Loop time of 0.0321269 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296881 on 1 procs for 10 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
490 1832.5743 -2091.3312 -2091.3312 12826.919 -12826.919
507 1832.5743 -2213.3108 -2213.3108 9201.9121 -9201.9121
-Loop time of 0.042809 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.03881 on 1 procs for 17 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
@@ -661,18 +661,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2091.3312 -2091.3312 12603.197 -12603.197
500 1772.2757 -2090.1559 -2090.1559 12988.766 -12988.766
-Loop time of 0.0314031 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0295601 on 1 procs for 10 steps with 511 atoms
-98.7% CPU use with 1 MPI tasks x no OpenMP threads
+101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1772.2757 -2090.1559 -2090.1559 12988.766 -12988.766
517 1772.2757 -2213.3106 -2213.3106 8788.0261 -8788.0261
-Loop time of 0.0418499 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0387771 on 1 procs for 17 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -690,18 +690,18 @@ Step Temp PotEng c_pe Press v_press
480 1743.7974 -2089.789 -2089.789 14329.173 -14329.173
490 1735.5132 -2088.9089 -2088.9089 14486.528 -14486.528
500 1840.1153 -2095.4055 -2095.4055 14123.365 -14123.365
-Loop time of 0.323492 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.300228 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1840.1153 -2095.4055 -2095.4055 14123.365 -14123.365
517 1840.1153 -2213.314 -2213.314 9250.7877 -9250.7877
-Loop time of 0.0439079 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0405228 on 1 procs for 17 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
@@ -719,18 +719,18 @@ Step Temp PotEng c_pe Press v_press
580 1727.6126 -2078.0558 -2078.0558 11834.584 -11834.584
590 1889.2026 -2087.8632 -2087.8632 12826.666 -12826.666
600 1899.2157 -2087.7156 -2087.7156 14192.624 -14192.624
-Loop time of 0.305647 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.301003 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
600 1899.2157 -2087.7156 -2087.7156 14192.624 -14192.624
617 1899.2157 -2213.3084 -2213.3084 9657.0302 -9657.0302
-Loop time of 0.040983 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040657 on 1 procs for 17 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -746,18 +746,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1747.4938 -2081.6716 -2081.6716 13133.441 -13133.441
-Loop time of 0.0298619 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0294042 on 1 procs for 10 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
610 1747.4938 -2081.6716 -2081.6716 13133.441 -13133.441
627 1747.4938 -2213.3035 -2213.3035 8619.5258 -8619.5258
-Loop time of 0.0407319 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0390749 on 1 procs for 17 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
@@ -766,18 +766,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2081.6716 -2081.6716 13494.057 -13494.057
620 1826.1591 -2082.6813 -2082.6813 13914.123 -13914.123
-Loop time of 0.03071 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0295601 on 1 procs for 10 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+98.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
620 1826.1591 -2082.6813 -2082.6813 13914.123 -13914.123
637 1826.1591 -2213.3041 -2213.3041 9160.9419 -9160.9419
-Loop time of 0.042773 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041059 on 1 procs for 17 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+97.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
@@ -786,18 +786,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2082.6813 -2082.6813 13734.461 -13734.461
630 1856.2816 -2085.7048 -2085.7048 11677.224 -11677.224
-Loop time of 0.0304849 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0292261 on 1 procs for 10 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
630 1856.2816 -2085.7048 -2085.7048 11677.224 -11677.224
647 1856.2816 -2213.302 -2213.302 9363.8518 -9363.8518
-Loop time of 0.0414488 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039866 on 1 procs for 17 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
@@ -806,18 +806,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2085.7048 -2085.7048 11290.678 -11290.678
640 1676.9318 -2076.9215 -2076.9215 12366.58 -12366.58
-Loop time of 0.029618 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0292799 on 1 procs for 10 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+102.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
640 1676.9318 -2076.9215 -2076.9215 12366.58 -12366.58
657 1676.9318 -2213.3068 -2213.3068 8135.0967 -8135.0967
-Loop time of 0.039712 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039448 on 1 procs for 17 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
@@ -826,18 +826,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2076.9215 -2076.9215 13211.821 -13211.821
650 1831.759 -2078.2847 -2078.2847 12637.206 -12637.206
-Loop time of 0.029731 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0295219 on 1 procs for 10 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
650 1831.759 -2078.2847 -2078.2847 12637.206 -12637.206
667 1831.759 -2213.3048 -2213.3048 9196.2517 -9196.2517
-Loop time of 0.0410659 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0405769 on 1 procs for 17 steps with 511 atoms
-102.3% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
@@ -846,18 +846,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2078.2847 -2078.2847 12419.083 -12419.083
660 1875.4708 -2082.5496 -2082.5496 12397.142 -12397.142
-Loop time of 0.029814 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296612 on 1 procs for 10 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
660 1875.4708 -2082.5496 -2082.5496 12397.142 -12397.142
677 1875.4708 -2213.3049 -2213.3049 9495.9451 -9495.9451
-Loop time of 0.039659 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0395341 on 1 procs for 17 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 660
@@ -866,18 +866,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2082.5496 -2082.5496 11878.804 -11878.804
670 1810.1638 -2082.543 -2082.543 12828.347 -12828.347
-Loop time of 0.0300391 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029774 on 1 procs for 10 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
670 1810.1638 -2082.543 -2082.543 12828.347 -12828.347
687 1810.1638 -2213.2978 -2213.2978 9052.211 -9052.211
-Loop time of 0.039984 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0397339 on 1 procs for 17 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
@@ -886,18 +886,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2082.543 -2082.543 12758.542 -12758.542
680 1803.1635 -2082.0782 -2082.0782 12413.317 -12413.317
-Loop time of 0.030339 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302341 on 1 procs for 10 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
680 1803.1635 -2082.0782 -2082.0782 12413.317 -12413.317
697 1803.1635 -2213.3036 -2213.3036 9003.1895 -9003.1895
-Loop time of 0.040226 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039969 on 1 procs for 17 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
@@ -906,18 +906,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2082.0782 -2082.0782 12391.59 -12391.59
690 1779.7228 -2080.0736 -2080.0736 11936.553 -11936.553
-Loop time of 0.0302019 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0299971 on 1 procs for 10 steps with 511 atoms
-96.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
690 1779.7228 -2080.0736 -2080.0736 11936.553 -11936.553
708 1779.7228 -2213.3162 -2213.3162 8835.953 -8835.953
-Loop time of 0.043452 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0433939 on 1 procs for 18 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
@@ -926,18 +926,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2080.0736 -2080.0736 12075.818 -12075.818
700 1819.4375 -2080.6835 -2080.6835 11505.508 -11505.508
-Loop time of 0.0302508 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030087 on 1 procs for 10 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1819.4375 -2080.6835 -2080.6835 11505.508 -11505.508
718 1819.4375 -2213.3102 -2213.3102 9112.546 -9112.546
-Loop time of 0.0443399 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.044095 on 1 procs for 18 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -955,18 +955,18 @@ Step Temp PotEng c_pe Press v_press
680 1878.4872 -2079.9046 -2079.9046 13333.435 -13333.435
690 1861.8376 -2078.5469 -2078.5469 13277.617 -13277.617
700 1861.0111 -2078.3124 -2078.3124 12880.954 -12880.954
-Loop time of 0.308076 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.302213 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1861.0111 -2078.3124 -2078.3124 12880.954 -12880.954
718 1861.0111 -2213.3117 -2213.3117 9397.7579 -9397.7579
-Loop time of 0.044456 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.043119 on 1 procs for 18 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
@@ -984,18 +984,18 @@ Step Temp PotEng c_pe Press v_press
780 1842.177 -2078.8225 -2078.8225 12353.562 -12353.562
790 1830.6278 -2078.7046 -2078.7046 12369.572 -12369.572
800 1751.6989 -2074.1376 -2074.1376 13445.471 -13445.471
-Loop time of 0.314712 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.304549 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
800 1751.6989 -2074.1376 -2074.1376 13445.471 -13445.471
818 1751.6989 -2213.3132 -2213.3132 8643.3017 -8643.3017
-Loop time of 0.0440509 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0425701 on 1 procs for 18 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
@@ -1013,18 +1013,18 @@ Step Temp PotEng c_pe Press v_press
880 1701.0683 -2083.5261 -2083.5261 12004.452 -12004.452
890 1682.9206 -2082.6766 -2082.6766 11813.721 -11813.721
900 1770.1399 -2088.6643 -2088.6643 12348.33 -12348.33
-Loop time of 0.302614 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.300223 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
900 1770.1399 -2088.6643 -2088.6643 12348.33 -12348.33
918 1770.1399 -2213.3151 -2213.3151 8773.0451 -8773.0451
-Loop time of 0.0431621 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042887 on 1 procs for 18 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1040,18 +1040,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1780.6005 -2077.4865 -2077.4865 12093.46 -12093.46
-Loop time of 0.0299602 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298979 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
910 1780.6005 -2077.4865 -2077.4865 12093.46 -12093.46
927 1780.6005 -2213.2985 -2213.2985 8845.5867 -8845.5867
-Loop time of 0.0390332 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.03845 on 1 procs for 17 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
@@ -1060,18 +1060,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2077.4865 -2077.4865 12226.697 -12226.697
920 1866.6862 -2082.0843 -2082.0843 12419.409 -12419.409
-Loop time of 0.031364 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029778 on 1 procs for 10 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+97.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
920 1866.6862 -2082.0843 -2082.0843 12419.409 -12419.409
938 1866.6862 -2213.3147 -2213.3147 9433.7542 -9433.7542
-Loop time of 0.042558 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.041038 on 1 procs for 18 steps with 511 atoms
-98.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
@@ -1080,7 +1080,7 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2082.0843 -2082.0843 11961.404 -11961.404
930 1898.6197 -2088.8696 -2088.8696 11535.769 -11535.769
-Loop time of 0.030884 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298851 on 1 procs for 10 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1089,9 +1089,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
930 1898.6197 -2088.8696 -2088.8696 11535.769 -11535.769
947 1898.6197 -2213.2996 -2213.2996 9656.5329 -9656.5329
-Loop time of 0.0413179 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0400698 on 1 procs for 17 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 930
@@ -1100,18 +1100,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2088.8696 -2088.8696 10858.443 -10858.443
940 1751.0784 -2085.9566 -2085.9566 11071.123 -11071.123
-Loop time of 0.030617 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.02969 on 1 procs for 10 steps with 511 atoms
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+97.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
940 1751.0784 -2085.9566 -2085.9566 11071.123 -11071.123
957 1751.0784 -2213.2989 -2213.2989 8646.3949 -8646.3949
-Loop time of 0.0425808 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0400209 on 1 procs for 17 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
@@ -1120,18 +1120,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2085.9566 -2085.9566 11407.12 -11407.12
950 1817.1143 -2087.4296 -2087.4296 11589.836 -11589.836
-Loop time of 0.0317011 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298049 on 1 procs for 10 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
950 1817.1143 -2087.4296 -2087.4296 11589.836 -11589.836
967 1817.1143 -2213.3032 -2213.3032 9095.5303 -9095.5303
-Loop time of 0.0419128 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0394239 on 1 procs for 17 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
@@ -1140,18 +1140,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2087.4296 -2087.4296 11472.294 -11472.294
960 1681.4145 -2079.9283 -2079.9283 11032.282 -11032.282
-Loop time of 0.0315449 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297761 on 1 procs for 10 steps with 511 atoms
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
+97.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
960 1681.4145 -2079.9283 -2079.9283 11032.282 -11032.282
978 1681.4145 -2213.3157 -2213.3157 8161.0891 -8161.0891
-Loop time of 0.0446119 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.041903 on 1 procs for 18 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
@@ -1160,18 +1160,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2079.9283 -2079.9283 11846.735 -11846.735
970 1812.5719 -2081.0667 -2081.0667 12418.655 -12418.655
-Loop time of 0.0321028 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030256 on 1 procs for 10 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
970 1812.5719 -2081.0667 -2081.0667 12418.655 -12418.655
988 1812.5719 -2213.3168 -2213.3168 9063.3427 -9063.3427
-Loop time of 0.046 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0434349 on 1 procs for 18 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
@@ -1180,18 +1180,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2081.0667 -2081.0667 12332.31 -12332.31
980 1905.0366 -2088.3756 -2088.3756 11862.024 -11862.024
-Loop time of 0.0318449 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300601 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
980 1905.0366 -2088.3756 -2088.3756 11862.024 -11862.024
997 1905.0366 -2213.3038 -2213.3038 9699.9306 -9699.9306
-Loop time of 0.0417032 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039217 on 1 procs for 17 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
@@ -1200,18 +1200,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2088.3756 -2088.3756 11140.625 -11140.625
990 1790.7266 -2088.1786 -2088.1786 12993.947 -12993.947
-Loop time of 0.0315309 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029716 on 1 procs for 10 steps with 511 atoms
-101.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
990 1790.7266 -2088.1786 -2088.1786 12993.947 -12993.947
1007 1790.7266 -2213.3033 -2213.3033 8915.4471 -8915.4471
-Loop time of 0.0420101 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0395441 on 1 procs for 17 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
@@ -1220,18 +1220,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2088.1786 -2088.1786 13057.638 -13057.638
1000 1867.0101 -2093.0944 -2093.0944 12568.532 -12568.532
-Loop time of 0.0309341 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0291629 on 1 procs for 10 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1867.0101 -2093.0944 -2093.0944 12568.532 -12568.532
1017 1867.0101 -2213.3041 -2213.3041 9438.8166 -9438.8166
-Loop time of 0.040849 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.03847 on 1 procs for 17 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1249,18 +1249,18 @@ Step Temp PotEng c_pe Press v_press
980 1696.28 -2084.7757 -2084.7757 12041.067 -12041.067
990 1768.9192 -2089.7028 -2089.7028 11846.466 -11846.466
1000 1711.0196 -2085.9678 -2085.9678 11765.024 -11765.024
-Loop time of 0.312919 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.301752 on 1 procs for 100 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1711.0196 -2085.9678 -2085.9678 11765.024 -11765.024
1017 1711.0196 -2213.3012 -2213.3012 8362.7256 -8362.7256
-Loop time of 0.039768 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0387349 on 1 procs for 17 steps with 511 atoms
-98.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
@@ -1278,18 +1278,18 @@ Step Temp PotEng c_pe Press v_press
1080 1746.9919 -2085.6631 -2085.6631 11850.883 -11850.883
1090 1808.3533 -2089.0113 -2089.0113 12369.268 -12369.268
1100 1806.7304 -2088.1114 -2088.1114 14069.122 -14069.122
-Loop time of 0.318771 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.304567 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1806.7304 -2088.1114 -2088.1114 14069.122 -14069.122
1116 1806.7304 -2213.2951 -2213.2951 9023.3089 -9023.3089
-Loop time of 0.042012 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0408921 on 1 procs for 16 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1305,18 +1305,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1819.0843 -2077.8419 -2077.8419 13509.772 -13509.772
-Loop time of 0.0321488 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0313709 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1819.0843 -2077.8419 -2077.8419 13509.772 -13509.772
1128 1819.0843 -2213.3043 -2213.3043 9108.4147 -9108.4147
-Loop time of 0.046289 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0451429 on 1 procs for 18 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
@@ -1325,18 +1325,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2077.8419 -2077.8419 13378.7 -13378.7
1120 1905.2423 -2083.8501 -2083.8501 13593 -13593
-Loop time of 0.031626 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0308988 on 1 procs for 10 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1905.2423 -2083.8501 -2083.8501 13593 -13593
1137 1905.2423 -2213.2932 -2213.2932 9702.063 -9702.063
-Loop time of 0.0434439 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0423138 on 1 procs for 17 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
@@ -1345,18 +1345,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2083.8501 -2083.8501 12870.189 -12870.189
1130 1783.9729 -2081.8777 -2081.8777 13566.959 -13566.959
-Loop time of 0.0315089 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.03076 on 1 procs for 10 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1783.9729 -2081.8777 -2081.8777 13566.959 -13566.959
1147 1783.9729 -2213.2945 -2213.2945 8870.1572 -8870.1572
-Loop time of 0.0400112 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0397601 on 1 procs for 17 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
@@ -1365,18 +1365,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2081.8777 -2081.8777 13677.035 -13677.035
1140 1810.252 -2081.5859 -2081.5859 13585.803 -13585.803
-Loop time of 0.030757 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0305719 on 1 procs for 10 steps with 511 atoms
-97.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1810.252 -2081.5859 -2081.5859 13585.803 -13585.803
1157 1810.252 -2213.2886 -2213.2886 9044.2527 -9044.2527
-Loop time of 0.0414131 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0412199 on 1 procs for 17 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
@@ -1385,18 +1385,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2081.5859 -2081.5859 13515.392 -13515.392
1150 1893.4596 -2086.7547 -2086.7547 13586.685 -13586.685
-Loop time of 0.030746 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0306642 on 1 procs for 10 steps with 511 atoms
-97.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1893.4596 -2086.7547 -2086.7547 13586.685 -13586.685
1167 1893.4596 -2213.2988 -2213.2988 9620.2367 -9620.2367
-Loop time of 0.043263 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.043081 on 1 procs for 17 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
@@ -1405,18 +1405,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2086.7547 -2086.7547 12944.798 -12944.798
1160 1759.3131 -2083.1361 -2083.1361 12453.294 -12453.294
-Loop time of 0.0306239 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030396 on 1 procs for 10 steps with 511 atoms
-97.9% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1759.3131 -2083.1361 -2083.1361 12453.294 -12453.294
1178 1759.3131 -2213.3054 -2213.3054 8699.8657 -8699.8657
-Loop time of 0.043113 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0428801 on 1 procs for 18 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
@@ -1425,18 +1425,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2083.1361 -2083.1361 12732.734 -12732.734
1170 1837.74 -2084.6649 -2084.6649 13051.26 -13051.26
-Loop time of 0.0308909 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0306902 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+97.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1837.74 -2084.6649 -2084.6649 13051.26 -13051.26
1187 1837.74 -2212.7949 -2212.7949 9108.2112 -9108.2112
-Loop time of 0.0434401 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.043303 on 1 procs for 17 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
@@ -1445,18 +1445,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2083.1361 -2083.1361 12732.734 -12732.734
1170 1798.2305 -2082.1028 -2082.1028 13492.245 -13492.245
-Loop time of 0.030937 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0301881 on 1 procs for 10 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+102.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1798.2305 -2082.1028 -2082.1028 13492.245 -13492.245
1188 1798.2305 -2213.3058 -2213.3058 8966.31 -8966.31
-Loop time of 0.0455089 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0445671 on 1 procs for 18 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
@@ -1465,18 +1465,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2082.1028 -2082.1028 13504.398 -13504.398
1180 1857.6078 -2085.0129 -2085.0129 13036.74 -13036.74
-Loop time of 0.029727 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030127 on 1 procs for 10 steps with 511 atoms
-97.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1857.6078 -2085.0129 -2085.0129 13036.74 -13036.74
1198 1857.6078 -2213.3141 -2213.3141 9372.5872 -9372.5872
-Loop time of 0.042345 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0436261 on 1 procs for 18 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
@@ -1485,18 +1485,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2085.0129 -2085.0129 12641.085 -12641.085
1190 1746.071 -2080.6368 -2080.6368 13339.293 -13339.293
-Loop time of 0.0304391 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0308001 on 1 procs for 10 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1746.071 -2080.6368 -2080.6368 13339.293 -13339.293
1207 1746.071 -2213.3014 -2213.3014 8604.168 -8604.168
-Loop time of 0.044117 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0424609 on 1 procs for 17 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
@@ -1505,18 +1505,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2080.6368 -2080.6368 13709.681 -13709.681
1200 1892.9812 -2085.9709 -2085.9709 12970.828 -12970.828
-Loop time of 0.03227 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0313349 on 1 procs for 10 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+102.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1892.9812 -2085.9709 -2085.9709 12970.828 -12970.828
1217 1892.9812 -2213.3038 -2213.3038 9613.4784 -9613.4784
-Loop time of 0.040571 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040345 on 1 procs for 17 steps with 511 atoms
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1534,18 +1534,18 @@ Step Temp PotEng c_pe Press v_press
1180 1816.124 -2077.4325 -2077.4325 12203.432 -12203.432
1190 1861.4677 -2080.3828 -2080.3828 12020.878 -12020.878
1200 1743.8997 -2072.6148 -2072.6148 12015.139 -12015.139
-Loop time of 0.308305 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.312471 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1743.8997 -2072.6148 -2072.6148 12015.139 -12015.139
1219 1743.8997 -2213.315 -2213.315 8590.9198 -8590.9198
-Loop time of 0.047462 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0470839 on 1 procs for 19 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
@@ -1563,18 +1563,18 @@ Step Temp PotEng c_pe Press v_press
1280 1746.4263 -2074.461 -2074.461 12213.353 -12213.353
1290 1812.9152 -2079.0015 -2079.0015 13015.922 -13015.922
1300 1920.2027 -2086.2903 -2086.2903 13265.828 -13265.828
-Loop time of 0.307391 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.310308 on 1 procs for 100 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1920.2027 -2086.2903 -2086.2903 13265.828 -13265.828
1317 1920.2027 -2213.3122 -2213.3122 9803.655 -9803.655
-Loop time of 0.0410051 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041858 on 1 procs for 17 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1300
@@ -1592,18 +1592,18 @@ Step Temp PotEng c_pe Press v_press
1380 1792.669 -2072.7389 -2072.7389 11391.317 -11391.317
1390 1844.6877 -2077.3524 -2077.3524 13553.919 -13553.919
1400 2111.2028 -2096.0541 -2096.0541 14448.176 -14448.176
-Loop time of 0.317459 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.314438 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2111.2028 -2096.0541 -2096.0541 14448.176 -14448.176
1418 2111.2028 -2213.3162 -2213.3162 11116.114 -11116.114
-Loop time of 0.043299 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042536 on 1 procs for 18 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1619,18 +1619,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1781.2427 -2073.2815 -2073.2815 11975.691 -11975.691
-Loop time of 0.0311348 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030926 on 1 procs for 10 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1781.2427 -2073.2815 -2073.2815 11975.691 -11975.691
1428 1781.2427 -2213.3135 -2213.3135 8848.3457 -8848.3457
-Loop time of 0.0434968 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0421319 on 1 procs for 18 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1410
@@ -1639,18 +1639,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2073.2815 -2073.2815 12104.518 -12104.518
1420 1839.7715 -2076.6558 -2076.6558 10165.361 -10165.361
-Loop time of 0.031146 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0308189 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1839.7715 -2076.6558 -2076.6558 10165.361 -10165.361
1437 1839.7715 -2213.3032 -2213.3032 9252.3875 -9252.3875
-Loop time of 0.0411341 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0404589 on 1 procs for 17 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
@@ -1659,18 +1659,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2076.6558 -2076.6558 9892.2081 -9892.2081
1430 1753.3881 -2074.1547 -2074.1547 11618.328 -11618.328
-Loop time of 0.031168 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302579 on 1 procs for 10 steps with 511 atoms
-102.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1753.3881 -2074.1547 -2074.1547 11618.328 -11618.328
1448 1753.3881 -2213.3104 -2213.3104 8658.7804 -8658.7804
-Loop time of 0.0443461 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042907 on 1 procs for 18 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
@@ -1679,18 +1679,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2074.1547 -2074.1547 11938.461 -11938.461
1440 1850.7031 -2078.0093 -2078.0093 10755.458 -10755.458
-Loop time of 0.031261 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303581 on 1 procs for 10 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1850.7031 -2078.0093 -2078.0093 10755.458 -10755.458
1457 1850.7031 -2213.3079 -2213.3079 9326.3978 -9326.3978
-Loop time of 0.040947 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0396161 on 1 procs for 17 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
@@ -1699,18 +1699,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2078.0093 -2078.0093 10407.226 -10407.226
1450 1762.9241 -2076.0025 -2076.0025 11327.678 -11327.678
-Loop time of 0.031296 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302811 on 1 procs for 10 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1762.9241 -2076.0025 -2076.0025 11327.678 -11327.678
1467 1762.9241 -2213.3056 -2213.3056 8723.4712 -8723.4712
-Loop time of 0.0422661 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041024 on 1 procs for 17 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
@@ -1719,18 +1719,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2076.0025 -2076.0025 11582.318 -11582.318
1460 1835.6836 -2078.7648 -2078.7648 11391.728 -11391.728
-Loop time of 0.0300939 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0299139 on 1 procs for 10 steps with 511 atoms
-103.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1835.6836 -2078.7648 -2078.7648 11391.728 -11391.728
1477 1835.6836 -2213.3008 -2213.3008 9225.4335 -9225.4335
-Loop time of 0.0407009 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0403638 on 1 procs for 17 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
@@ -1739,18 +1739,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2078.7648 -2078.7648 11146.65 -11146.65
1470 1752.4018 -2075.9997 -2075.9997 11673.175 -11673.175
-Loop time of 0.0304101 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030298 on 1 procs for 10 steps with 511 atoms
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1752.4018 -2075.9997 -2075.9997 11673.175 -11673.175
1488 1752.4018 -2213.311 -2213.311 8648.5433 -8648.5433
-Loop time of 0.043632 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0434151 on 1 procs for 18 steps with 511 atoms
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
@@ -1759,18 +1759,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2075.9997 -2075.9997 12000.082 -12000.082
1480 1863.4926 -2080.5623 -2080.5623 12723.611 -12723.611
-Loop time of 0.0305121 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0301969 on 1 procs for 10 steps with 511 atoms
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
+102.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1863.4926 -2080.5623 -2080.5623 12723.611 -12723.611
1498 1863.4926 -2213.315 -2213.315 9413.8922 -9413.8922
-Loop time of 0.041472 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.041235 on 1 procs for 18 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
@@ -1779,18 +1779,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2080.5623 -2080.5623 12287.54 -12287.54
1490 1843.5465 -2083.8278 -2083.8278 12191.654 -12191.654
-Loop time of 0.029943 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298622 on 1 procs for 10 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1843.5465 -2083.8278 -2083.8278 12191.654 -12191.654
1507 1843.5465 -2213.3016 -2213.3016 9278.5188 -9278.5188
-Loop time of 0.0391428 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.03881 on 1 procs for 17 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
@@ -1799,18 +1799,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2083.8278 -2083.8278 11892.574 -11892.574
1500 1831.8134 -2086.3495 -2086.3495 11186.39 -11186.39
-Loop time of 0.0298691 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296941 on 1 procs for 10 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1831.8134 -2086.3495 -2086.3495 11186.39 -11186.39
1517 1831.8134 -2213.2986 -2213.2986 9199.9827 -9199.9827
-Loop time of 0.0414898 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0410719 on 1 procs for 17 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1828,7 +1828,7 @@ Step Temp PotEng c_pe Press v_press
1480 1793.6277 -2086.4214 -2086.4214 11385.28 -11385.28
1490 1818.7411 -2088.3096 -2088.3096 11328.525 -11328.525
1500 1709.157 -2081.304 -2081.304 11644.393 -11644.393
-Loop time of 0.321365 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.310194 on 1 procs for 100 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1837,9 +1837,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1709.157 -2081.304 -2081.304 11644.393 -11644.393
1517 1709.157 -2213.3086 -2213.3086 8352.7597 -8352.7597
-Loop time of 0.042001 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.04146 on 1 procs for 17 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
@@ -1857,18 +1857,18 @@ Step Temp PotEng c_pe Press v_press
1580 1830.3808 -2088.9158 -2088.9158 11347.304 -11347.304
1590 1769.2699 -2084.6776 -2084.6776 11087.479 -11087.479
1600 1725.8109 -2081.557 -2081.557 11454.897 -11454.897
-Loop time of 0.321011 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.310636 on 1 procs for 100 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1725.8109 -2081.557 -2081.557 11454.897 -11454.897
1617 1725.8109 -2213.3053 -2213.3053 8465.2212 -8465.2212
-Loop time of 0.0455899 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0426869 on 1 procs for 17 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1600
@@ -1886,18 +1886,18 @@ Step Temp PotEng c_pe Press v_press
1680 1811.1909 -2082.8922 -2082.8922 11362.562 -11362.562
1690 1765.0226 -2078.9692 -2078.9692 11824.554 -11824.554
1700 1753.3284 -2077.2435 -2077.2435 12495.753 -12495.753
-Loop time of 0.331794 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.314381 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1753.3284 -2077.2435 -2077.2435 12495.753 -12495.753
1718 1753.3284 -2213.3077 -2213.3077 8657.2851 -8657.2851
-Loop time of 0.0464981 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.043519 on 1 procs for 18 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
@@ -1915,7 +1915,7 @@ Step Temp PotEng c_pe Press v_press
1780 1822.7672 -2075.6051 -2075.6051 11579.43 -11579.43
1790 1848.9307 -2076.9151 -2076.9151 11021.504 -11021.504
1800 1778.3901 -2071.8968 -2071.8968 11834.673 -11834.673
-Loop time of 0.330897 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.308924 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1924,9 +1924,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1778.3901 -2071.8968 -2071.8968 11834.673 -11834.673
1817 1778.3901 -2213.3006 -2213.3006 8824.4855 -8824.4855
-Loop time of 0.0428741 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039315 on 1 procs for 17 steps with 511 atoms
-97.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
@@ -1944,18 +1944,18 @@ Step Temp PotEng c_pe Press v_press
1880 1913.6176 -2081.0859 -2081.0859 12496.794 -12496.794
1890 1880.6914 -2079.3503 -2079.3503 12654.336 -12654.336
1900 1800.5225 -2074.6052 -2074.6052 13598.285 -13598.285
-Loop time of 0.333646 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.305815 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1800.5225 -2074.6052 -2074.6052 13598.285 -13598.285
1918 1800.5225 -2213.3104 -2213.3104 8981.2446 -8981.2446
-Loop time of 0.0464418 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0426581 on 1 procs for 18 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
@@ -1973,7 +1973,7 @@ Step Temp PotEng c_pe Press v_press
1980 1828.8637 -2088.3634 -2088.3634 11569.42 -11569.42
1990 1764.8645 -2085.7817 -2085.7817 12027.608 -12027.608
2000 1735.8377 -2085.3197 -2085.3197 12637.867 -12637.867
-Loop time of 0.330289 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.303114 on 1 procs for 100 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1982,9 +1982,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1735.8377 -2085.3197 -2085.3197 12637.867 -12637.867
2017 1735.8377 -2213.3067 -2213.3067 8537.8656 -8537.8656
-Loop time of 0.044697 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040915 on 1 procs for 17 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2000,18 +2000,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1854.8771 -2087.9861 -2087.9861 12219.244 -12219.244
-Loop time of 0.0323482 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296679 on 1 procs for 10 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1854.8771 -2087.9861 -2087.9861 12219.244 -12219.244
2028 1854.8771 -2213.3024 -2213.3024 9354.8641 -9354.8641
-Loop time of 0.0465751 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.043247 on 1 procs for 18 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
@@ -2020,18 +2020,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2087.9861 -2087.9861 11842.344 -11842.344
2020 1782.7506 -2087.9956 -2087.9956 11719.939 -11719.939
-Loop time of 0.031718 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029861 on 1 procs for 10 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1782.7506 -2087.9956 -2087.9956 11719.939 -11719.939
2037 1782.7506 -2213.3064 -2213.3064 8858.6854 -8858.6854
-Loop time of 0.0418589 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0394468 on 1 procs for 17 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
@@ -2040,18 +2040,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2087.9861 -2087.9861 11842.344 -11842.344
2020 1830.487 -2090.9631 -2090.9631 11887.437 -11887.437
-Loop time of 0.0317409 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029882 on 1 procs for 10 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1830.487 -2090.9631 -2090.9631 11887.437 -11887.437
2037 1830.487 -2213.3139 -2213.3139 9185.9029 -9185.9029
-Loop time of 0.0422461 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0399511 on 1 procs for 17 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
@@ -2060,18 +2060,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2090.9631 -2090.9631 11678.051 -11678.051
2030 1769.663 -2089.7185 -2089.7185 12335.027 -12335.027
-Loop time of 0.0314231 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029778 on 1 procs for 10 steps with 511 atoms
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
+97.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1769.663 -2089.7185 -2089.7185 12335.027 -12335.027
2047 1769.663 -2213.315 -2213.315 8771.6559 -8771.6559
-Loop time of 0.042057 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0395751 on 1 procs for 17 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
@@ -2080,18 +2080,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2089.7185 -2089.7185 12543.383 -12543.383
2040 1651.4555 -2080.457 -2080.457 12355.174 -12355.174
-Loop time of 0.0318229 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0299549 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1651.4555 -2080.457 -2080.457 12355.174 -12355.174
2057 1651.4555 -2213.3075 -2213.3075 7956.6986 -7956.6986
-Loop time of 0.040695 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0384271 on 1 procs for 17 steps with 511 atoms
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -2100,18 +2100,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2080.457 -2080.457 13375.388 -13375.388
2050 1855.0347 -2084.5011 -2084.5011 12753.457 -12753.457
-Loop time of 0.0312619 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296311 on 1 procs for 10 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1855.0347 -2084.5011 -2084.5011 12753.457 -12753.457
2068 1855.0347 -2213.309 -2213.309 9353.6344 -9353.6344
-Loop time of 0.0430689 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0413868 on 1 procs for 18 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -2120,18 +2120,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2080.457 -2080.457 13375.388 -13375.388
2050 1844.9952 -2083.7724 -2083.7724 12766.779 -12766.779
-Loop time of 0.0310521 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298331 on 1 procs for 10 steps with 511 atoms
-96.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1844.9952 -2083.7724 -2083.7724 12766.779 -12766.779
2067 1844.9952 -2213.3095 -2213.3095 9285.8062 -9285.8062
-Loop time of 0.0391688 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0375891 on 1 procs for 17 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
@@ -2140,18 +2140,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2083.7724 -2083.7724 12457.75 -12457.75
2060 1772.2277 -2082.2245 -2082.2245 12415.574 -12415.574
-Loop time of 0.0310001 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029829 on 1 procs for 10 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1772.2277 -2082.2245 -2082.2245 12415.574 -12415.574
2078 1772.2277 -2213.3206 -2213.3206 8785.3778 -8785.3778
-Loop time of 0.0437551 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0420461 on 1 procs for 18 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
@@ -2160,18 +2160,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2083.7724 -2083.7724 12457.75 -12457.75
2060 1841.9292 -2086.7945 -2086.7945 12582.652 -12582.652
-Loop time of 0.031626 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030334 on 1 procs for 10 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+102.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1841.9292 -2086.7945 -2086.7945 12582.652 -12582.652
2076 1841.9292 -2213.3014 -2213.3014 9265.9174 -9265.9174
-Loop time of 0.0400441 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.038553 on 1 procs for 16 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2060
@@ -2180,18 +2180,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2086.7945 -2086.7945 12294.68 -12294.68
2070 1774.2937 -2085.3338 -2085.3338 12717.001 -12717.001
-Loop time of 0.0318429 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030695 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1774.2937 -2085.3338 -2085.3338 12717.001 -12717.001
2086 1774.2937 -2213.3008 -2213.3008 8799.5773 -8799.5773
-Loop time of 0.0382669 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.036787 on 1 procs for 16 steps with 511 atoms
-101.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
@@ -2200,18 +2200,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2085.3338 -2085.3338 12893.554 -12893.554
2080 1777.7223 -2084.0604 -2084.0604 12493.337 -12493.337
-Loop time of 0.030905 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0307219 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1777.7223 -2084.0604 -2084.0604 12493.337 -12493.337
2097 1777.7223 -2213.3133 -2213.3133 8825.8911 -8825.8911
-Loop time of 0.0384829 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.038244 on 1 procs for 17 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
@@ -2220,18 +2220,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2084.0604 -2084.0604 12646.342 -12646.342
2090 1823.7156 -2085.8214 -2085.8214 11809.666 -11809.666
-Loop time of 0.030369 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0301728 on 1 procs for 10 steps with 511 atoms
-102.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1823.7156 -2085.8214 -2085.8214 11809.666 -11809.666
2107 1823.7156 -2213.3176 -2213.3176 9139.5903 -9139.5903
-Loop time of 0.0393891 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0396659 on 1 procs for 17 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
@@ -2240,18 +2240,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2085.8214 -2085.8214 11646.786 -11646.786
2100 1715.284 -2080.3959 -2080.3959 12245.294 -12245.294
-Loop time of 0.0301931 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303059 on 1 procs for 10 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+102.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1715.284 -2080.3959 -2080.3959 12245.294 -12245.294
2117 1715.284 -2213.3146 -2213.3146 8391.9794 -8391.9794
-Loop time of 0.0405469 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040812 on 1 procs for 17 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2269,18 +2269,18 @@ Step Temp PotEng c_pe Press v_press
2080 1862.093 -2090.1019 -2090.1019 11510.637 -11510.637
2090 1784.8395 -2084.9451 -2084.9451 12153.776 -12153.776
2100 1714.5304 -2080.2331 -2080.2331 11410.117 -11410.117
-Loop time of 0.303013 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.301393 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1714.5304 -2080.2331 -2080.2331 11410.117 -11410.117
2118 1714.5304 -2213.3168 -2213.3168 8390.5816 -8390.5816
-Loop time of 0.044085 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0416999 on 1 procs for 18 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+98.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
@@ -2290,27 +2290,27 @@ Step Temp PotEng c_pe Press v_press
2100 1714.5304 -2082.5424 -2082.5424 12552.13 -12552.13
PRD done
-Loop time of 13.918 on 1 procs for 18 steps with 511 atoms
+Loop time of 13.6703 on 1 procs for 18 steps with 511 atoms
-102.2% CPU use with 1 MPI tasks x no OpenMP threads
+102.0% CPU use with 1 MPI tasks x no OpenMP threads
PRD stats:
- Dephase time (%) = 2.41971 (17.3855)
- Dynamics time (%) = 6.37209 (45.783)
- Quench time (%) = 4.106 (29.5013)
- Comm time (%) = 0.11165 (0.802194)
+ Dephase time (%) = 2.33043 (17.0475)
+ Dynamics time (%) = 6.11508 (44.7327)
+ Quench time (%) = 3.94841 (28.8832)
+ Comm time (%) = 0.407518 (2.98105)
Output time (%) = 0 (0)
- Other time (%) = 1.07651 (7.73463)
+ Other time (%) = 1.33065 (9.73393)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 12.568 | 12.568 | 12.568 | 0.0 | 90.30
-Neigh | 0.1773 | 0.1773 | 0.1773 | 0.0 | 1.27
-Comm | 0.038491 | 0.038491 | 0.038491 | 0.0 | 0.28
-Output | 0.016034 | 0.016034 | 0.016034 | 0.0 | 0.12
-Modify | 0.042133 | 0.042133 | 0.042133 | 0.0 | 0.30
-Other | | 1.077 | | | 7.73
+Pair | 12.073 | 12.073 | 12.073 | 0.0 | 88.31
+Neigh | 0.17385 | 0.17385 | 0.17385 | 0.0 | 1.27
+Comm | 0.037049 | 0.037049 | 0.037049 | 0.0 | 0.27
+Output | 0.015811 | 0.015811 | 0.015811 | 0.0 | 0.12
+Modify | 0.040148 | 0.040148 | 0.040148 | 0.0 | 0.29
+Other | | 1.331 | | | 9.73
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2325,4 +2325,4 @@ Total # of neighbors = 13454
Ave neighs/atom = 26.3288
Neighbor list builds = 96
Dangerous builds = 0
-Total wall time: 0:00:14
+Total wall time: 0:00:13
diff --git a/examples/prd/screen.29Sep16.prd.g++.4.1 b/examples/prd/screen.5Oct16.prd.g++.4.1
similarity index 84%
rename from examples/prd/screen.29Sep16.prd.g++.4.1
rename to examples/prd/screen.5Oct16.prd.g++.4.1
index 60413c7a59cd1bd02f5921c64137c220cbefa561..36a5e858ec27ee61da967095bee0de188a2289d1 100644
--- a/examples/prd/screen.29Sep16.prd.g++.4.1
+++ b/examples/prd/screen.5Oct16.prd.g++.4.1
@@ -1,4 +1,4 @@
-LAMMPS (28 Sep 2016)
+LAMMPS (5 Oct 2016)
Processor partition = 1
Lattice spacing in x,y,z = 5.431 5.431 5.431
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
@@ -32,20 +32,20 @@ Step Temp E_pair E_mol TotEng Press
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
-Loop time of 0.264436 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.263535 on 1 procs for 100 steps with 511 atoms
-Performance: 32.673 ns/day, 0.735 hours/ns, 378.163 timesteps/s
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 32.785 ns/day, 0.732 hours/ns, 379.456 timesteps/s
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.26036 | 0.26036 | 0.26036 | 0.0 | 98.46
-Neigh | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.60
-Comm | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.24
-Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.04
-Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.55
-Other | | 0.0003009 | | | 0.11
+Pair | 0.25941 | 0.25941 | 0.25941 | 0.0 | 98.43
+Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.60
+Comm | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.27
+Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03
+Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.56
+Other | | 0.0002882 | | | 0.11
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -75,9 +75,9 @@ Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
-Loop time of 0.033608 on 1 procs for 14 steps with 511 atoms
+Loop time of 0.0333571 on 1 procs for 14 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -93,9 +93,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1407.2016 -2123.5336 -2123.5336 16792.855 -16792.855
-Loop time of 0.0280471 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0276499 on 1 procs for 10 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -103,9 +103,9 @@ Step Temp PotEng c_pe Press v_press
110 1407.2016 -2123.5336 -2123.5336 16792.855 -16792.855
120 1407.2016 -2211.3883 -2211.3883 9671.0828 -9671.0828
125 1407.2016 -2211.6353 -2211.6353 9638.283 -9638.283
-Loop time of 0.0345721 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.03426 on 1 procs for 15 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
@@ -114,9 +114,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2123.5336 -2123.5336 19490.621 -19490.621
120 1739.8594 -2117.1376 -2117.1376 18703.472 -18703.472
-Loop time of 0.028841 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.028563 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -124,9 +124,9 @@ Step Temp PotEng c_pe Press v_press
120 1739.8594 -2117.1376 -2117.1376 18703.472 -18703.472
130 1739.8594 -2212.4068 -2212.4068 8627.9775 -8627.9775
137 1739.8594 -2213.296 -2213.296 8562.6334 -8562.6334
-Loop time of 0.0398021 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039432 on 1 procs for 17 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
@@ -135,9 +135,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2123.5336 -2123.5336 19490.621 -19490.621
120 1676.4339 -2113.3214 -2113.3214 19357.152 -19357.152
-Loop time of 0.0287879 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.028398 on 1 procs for 10 steps with 511 atoms
-97.2% CPU use with 1 MPI tasks x no OpenMP threads
+102.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -145,9 +145,9 @@ Step Temp PotEng c_pe Press v_press
120 1676.4339 -2113.3214 -2113.3214 19357.152 -19357.152
130 1676.4339 -2211.3222 -2211.3222 11503.079 -11503.079
135 1676.4339 -2211.6285 -2211.6285 11484.34 -11484.34
-Loop time of 0.0362039 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0361462 on 1 procs for 15 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
@@ -156,9 +156,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2113.3214 -2113.3214 20205.812 -20205.812
130 1767.1431 -2109.2421 -2109.2421 19570.363 -19570.363
-Loop time of 0.0285451 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.028434 on 1 procs for 10 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -166,9 +166,9 @@ Step Temp PotEng c_pe Press v_press
130 1767.1431 -2109.2421 -2109.2421 19570.363 -19570.363
140 1767.1431 -2211.2751 -2211.2751 12109.276 -12109.276
145 1767.1431 -2211.6261 -2211.6261 12101.876 -12101.876
-Loop time of 0.0355871 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.035532 on 1 procs for 15 steps with 511 atoms
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
@@ -177,7 +177,7 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2109.2421 -2109.2421 19796.026 -19796.026
140 1780.3794 -2106.1802 -2106.1802 19441.79 -19441.79
-Loop time of 0.028949 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0289311 on 1 procs for 10 steps with 511 atoms
100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -187,7 +187,7 @@ Step Temp PotEng c_pe Press v_press
140 1780.3794 -2106.1802 -2106.1802 19441.79 -19441.79
150 1780.3794 -2211.318 -2211.318 12207.989 -12207.989
155 1780.3794 -2211.6309 -2211.6309 12192.911 -12192.911
-Loop time of 0.0356252 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.03565 on 1 procs for 15 steps with 511 atoms
98.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -198,9 +198,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2106.1802 -2106.1802 19576.546 -19576.546
150 1746.5229 -2101.023 -2101.023 18905.445 -18905.445
-Loop time of 0.029623 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296099 on 1 procs for 10 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+97.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -208,7 +208,7 @@ Step Temp PotEng c_pe Press v_press
150 1746.5229 -2101.023 -2101.023 18905.445 -18905.445
160 1746.5229 -2211.2683 -2211.2683 11946.852 -11946.852
165 1746.5229 -2211.6271 -2211.6271 11966.501 -11966.501
-Loop time of 0.035588 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0356081 on 1 procs for 15 steps with 511 atoms
98.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -219,9 +219,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2101.023 -2101.023 19272.73 -19272.73
160 1799.6137 -2099.4291 -2099.4291 19995.515 -19995.515
-Loop time of 0.0300431 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030134 on 1 procs for 10 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -229,9 +229,9 @@ Step Temp PotEng c_pe Press v_press
160 1799.6137 -2099.4291 -2099.4291 19995.515 -19995.515
170 1799.6137 -2211.3073 -2211.3073 12309.831 -12309.831
175 1799.6137 -2211.6296 -2211.6296 12324.169 -12324.169
-Loop time of 0.035151 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0351 on 1 procs for 15 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -240,9 +240,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2099.4291 -2099.4291 19998.167 -19998.167
170 1795.6449 -2097.6594 -2097.6594 19583.84 -19583.84
-Loop time of 0.0306311 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030587 on 1 procs for 10 steps with 511 atoms
-97.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -250,9 +250,9 @@ Step Temp PotEng c_pe Press v_press
170 1795.6449 -2097.6594 -2097.6594 19583.84 -19583.84
180 1795.6449 -2211.2532 -2211.2532 12284.651 -12284.651
186 1795.6449 -2211.6401 -2211.6401 12295.446 -12295.446
-Loop time of 0.037374 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0373011 on 1 procs for 16 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -261,9 +261,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2097.6594 -2097.6594 19613.751 -19613.751
180 1804.5796 -2096.5323 -2096.5323 19081.334 -19081.334
-Loop time of 0.0306091 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0305531 on 1 procs for 10 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -271,9 +271,9 @@ Step Temp PotEng c_pe Press v_press
180 1804.5796 -2096.5323 -2096.5323 19081.334 -19081.334
190 1804.5796 -2211.1956 -2211.1956 12345.615 -12345.615
196 1804.5796 -2211.6375 -2211.6375 12355.583 -12355.583
-Loop time of 0.037513 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0374172 on 1 procs for 16 steps with 511 atoms
-96.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -282,9 +282,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2096.5323 -2096.5323 19049.881 -19049.881
190 1813.2897 -2096.0443 -2096.0443 18844.421 -18844.421
-Loop time of 0.0301468 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302849 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -292,9 +292,9 @@ Step Temp PotEng c_pe Press v_press
190 1813.2897 -2096.0443 -2096.0443 18844.421 -18844.421
200 1813.2897 -2211.1872 -2211.1872 12416.74 -12416.74
205 1813.2897 -2211.6183 -2211.6183 12408.872 -12408.872
-Loop time of 0.0346191 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.034276 on 1 procs for 15 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
@@ -303,18 +303,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2096.0443 -2096.0443 18753.147 -18753.147
200 1729.795 -2090.1248 -2090.1248 19011.48 -19011.48
-Loop time of 0.030448 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303299 on 1 procs for 10 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+102.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1729.795 -2090.1248 -2090.1248 19011.48 -19011.48
216 1729.795 -2211.6385 -2211.6385 11843.785 -11843.785
-Loop time of 0.0361819 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0360031 on 1 procs for 16 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -332,18 +332,18 @@ Step Temp PotEng c_pe Press v_press
180 1883.072 -2089.5629 -2089.5629 14337.497 -14337.497
190 1833.024 -2084.9187 -2084.9187 15182.01 -15182.01
200 1836.5326 -2083.942 -2083.942 15524.675 -15524.675
-Loop time of 0.31108 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.308739 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1836.5326 -2083.942 -2083.942 15524.675 -15524.675
217 1836.5326 -2213.3066 -2213.3066 9227.8712 -9227.8712
-Loop time of 0.0423059 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.042752 on 1 procs for 17 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
@@ -361,18 +361,18 @@ Step Temp PotEng c_pe Press v_press
280 1897.9349 -2081.151 -2081.151 15152.508 -15152.508
290 1740.1879 -2070.2571 -2070.2571 15387.48 -15387.48
300 1840.8826 -2076.3958 -2076.3958 14533.579 -14533.579
-Loop time of 0.318408 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.312478 on 1 procs for 100 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
300 1840.8826 -2076.3958 -2076.3958 14533.579 -14533.579
317 1840.8826 -2213.3062 -2213.3062 9257.3838 -9257.3838
-Loop time of 0.0434599 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.042815 on 1 procs for 17 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
@@ -390,18 +390,18 @@ Step Temp PotEng c_pe Press v_press
380 1918.0246 -2081.0374 -2081.0374 15821.278 -15821.278
390 1989.2729 -2086.2936 -2086.2936 16037.305 -16037.305
400 1909.9347 -2081.8654 -2081.8654 15848.055 -15848.055
-Loop time of 0.316466 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.316776 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
400 1909.9347 -2081.8654 -2081.8654 15848.055 -15848.055
417 1909.9347 -2213.3028 -2213.3028 9729.8124 -9729.8124
-Loop time of 0.041543 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0418508 on 1 procs for 17 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -417,18 +417,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1864.7704 -2087.0088 -2087.0088 15065.726 -15065.726
-Loop time of 0.030983 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0313129 on 1 procs for 10 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+102.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
410 1864.7704 -2087.0088 -2087.0088 15065.726 -15065.726
427 1864.7704 -2213.3045 -2213.3045 9422.5848 -9422.5848
-Loop time of 0.0410588 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0408139 on 1 procs for 17 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
@@ -437,18 +437,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2087.0088 -2087.0088 14620.879 -14620.879
420 1847.0559 -2091.0214 -2091.0214 14509.121 -14509.121
-Loop time of 0.0307879 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0304611 on 1 procs for 10 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
420 1847.0559 -2091.0214 -2091.0214 14509.121 -14509.121
437 1847.0559 -2213.301 -2213.301 9297.437 -9297.437
-Loop time of 0.041147 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0408771 on 1 procs for 17 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
@@ -457,18 +457,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2091.0214 -2091.0214 14185.938 -14185.938
430 1734.6218 -2087.5695 -2087.5695 13746.73 -13746.73
-Loop time of 0.030369 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.03003 on 1 procs for 10 steps with 511 atoms
-102.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
430 1734.6218 -2087.5695 -2087.5695 13746.73 -13746.73
448 1734.6218 -2213.3139 -2213.3139 8528.3177 -8528.3177
-Loop time of 0.0416942 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0412688 on 1 procs for 18 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 430
@@ -477,18 +477,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2087.5695 -2087.5695 14195.752 -14195.752
440 1762.3737 -2085.8966 -2085.8966 13666.566 -13666.566
-Loop time of 0.0301521 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029882 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
440 1762.3737 -2085.8966 -2085.8966 13666.566 -13666.566
458 1762.3737 -2213.3164 -2213.3164 8719.155 -8719.155
-Loop time of 0.0428479 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0425708 on 1 procs for 18 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
@@ -497,18 +497,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2085.8966 -2085.8966 13924.986 -13924.986
450 1826.3133 -2088.4372 -2088.4372 13251.504 -13251.504
-Loop time of 0.0306499 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030338 on 1 procs for 10 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
450 1826.3133 -2088.4372 -2088.4372 13251.504 -13251.504
468 1826.3133 -2213.3161 -2213.3161 9156.4467 -9156.4467
-Loop time of 0.0430479 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0425601 on 1 procs for 18 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
@@ -517,18 +517,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2088.4372 -2088.4372 13070.782 -13070.782
460 1715.5367 -2083.6266 -2083.6266 12817.275 -12817.275
-Loop time of 0.030942 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0306129 on 1 procs for 10 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
460 1715.5367 -2083.6266 -2083.6266 12817.275 -12817.275
477 1715.5367 -2213.3091 -2213.3091 8397.9452 -8397.9452
-Loop time of 0.041466 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0410869 on 1 procs for 17 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
@@ -537,18 +537,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2083.6266 -2083.6266 13397.375 -13397.375
470 1845.2632 -2087.3849 -2087.3849 13016.928 -13016.928
-Loop time of 0.031153 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030822 on 1 procs for 10 steps with 511 atoms
-96.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
470 1845.2632 -2087.3849 -2087.3849 13016.928 -13016.928
488 1845.2632 -2213.3158 -2213.3158 9287.188 -9287.188
-Loop time of 0.0433002 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042804 on 1 procs for 18 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
@@ -557,18 +557,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2087.3849 -2087.3849 12706.058 -12706.058
480 1767.5613 -2086.0057 -2086.0057 12461.902 -12461.902
-Loop time of 0.0311301 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030751 on 1 procs for 10 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
480 1767.5613 -2086.0057 -2086.0057 12461.902 -12461.902
497 1767.5613 -2213.3019 -2213.3019 8752.5633 -8752.5633
-Loop time of 0.0426729 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.042315 on 1 procs for 17 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 480
@@ -577,18 +577,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2086.0057 -2086.0057 12684.693 -12684.693
490 1728.5749 -2081.9885 -2081.9885 12829.859 -12829.859
-Loop time of 0.0309079 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303981 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
490 1728.5749 -2081.9885 -2081.9885 12829.859 -12829.859
507 1728.5749 -2213.3014 -2213.3014 8485.7495 -8485.7495
-Loop time of 0.043108 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0423961 on 1 procs for 17 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
@@ -597,18 +597,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2081.9885 -2081.9885 13320.411 -13320.411
500 1891.138 -2088.7374 -2088.7374 12386.297 -12386.297
-Loop time of 0.0309 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0305209 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1891.138 -2088.7374 -2088.7374 12386.297 -12386.297
517 1891.138 -2213.3005 -2213.3005 9605.3107 -9605.3107
-Loop time of 0.0411069 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0408092 on 1 procs for 17 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -626,18 +626,18 @@ Step Temp PotEng c_pe Press v_press
480 1705.1513 -2080.7503 -2080.7503 13567.308 -13567.308
490 1869.8595 -2091.9679 -2091.9679 13839.486 -13839.486
500 1933.0389 -2096.6039 -2096.6039 14231.015 -14231.015
-Loop time of 0.314928 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.313524 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1933.0389 -2096.6039 -2096.6039 14231.015 -14231.015
517 1933.0389 -2213.315 -2213.315 9887.6185 -9887.6185
-Loop time of 0.042094 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0422869 on 1 procs for 17 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
@@ -655,18 +655,18 @@ Step Temp PotEng c_pe Press v_press
580 1722.8657 -2079.4914 -2079.4914 12116.463 -12116.463
590 1811.5465 -2085.5005 -2085.5005 13406.884 -13406.884
600 1880.4257 -2090.2274 -2090.2274 14426.745 -14426.745
-Loop time of 0.301379 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.310763 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
600 1880.4257 -2090.2274 -2090.2274 14426.745 -14426.745
617 1880.4257 -2213.3076 -2213.3076 9530.6422 -9530.6422
-Loop time of 0.040596 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0420921 on 1 procs for 17 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -682,18 +682,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1779.0739 -2084.642 -2084.642 13566.665 -13566.665
-Loop time of 0.02948 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303929 on 1 procs for 10 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
610 1779.0739 -2084.642 -2084.642 13566.665 -13566.665
627 1779.0739 -2213.3028 -2213.3028 8837.0481 -8837.0481
-Loop time of 0.039979 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0412211 on 1 procs for 17 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
@@ -702,18 +702,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2084.642 -2084.642 13710.387 -13710.387
620 1873.2685 -2089.7057 -2089.7057 14011.757 -14011.757
-Loop time of 0.0293581 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303311 on 1 procs for 10 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+102.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
620 1873.2685 -2089.7057 -2089.7057 14011.757 -14011.757
637 1873.2685 -2213.298 -2213.298 9482.1704 -9482.1704
-Loop time of 0.0399358 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041193 on 1 procs for 17 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
@@ -722,18 +722,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2089.7057 -2089.7057 13508.544 -13508.544
630 1770.5193 -2088.0067 -2088.0067 14809.812 -14809.812
-Loop time of 0.0299611 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030719 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
630 1770.5193 -2088.0067 -2088.0067 14809.812 -14809.812
647 1770.5193 -2213.3067 -2213.3067 8776.5917 -8776.5917
-Loop time of 0.0424428 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.043777 on 1 procs for 17 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
@@ -742,18 +742,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2088.0067 -2088.0067 15012.287 -15012.287
640 1753.1865 -2085.1316 -2085.1316 15420.17 -15420.17
-Loop time of 0.0296271 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030581 on 1 procs for 10 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
640 1753.1865 -2085.1316 -2085.1316 15420.17 -15420.17
656 1753.1865 -2213.2932 -2213.2932 8655.2954 -8655.2954
-Loop time of 0.0379879 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.039391 on 1 procs for 16 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
@@ -762,18 +762,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2085.1316 -2085.1316 15741.688 -15741.688
650 1851.5744 -2088.7359 -2088.7359 15127.84 -15127.84
-Loop time of 0.0294168 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030504 on 1 procs for 10 steps with 511 atoms
-102.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
650 1851.5744 -2088.7359 -2088.7359 15127.84 -15127.84
666 1851.5744 -2213.2954 -2213.2954 9329.5338 -9329.5338
-Loop time of 0.0383339 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0395539 on 1 procs for 16 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
@@ -782,18 +782,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2088.7359 -2088.7359 14773.623 -14773.623
660 1808.1123 -2089.4878 -2089.4878 15030.51 -15030.51
-Loop time of 0.0293269 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303659 on 1 procs for 10 steps with 511 atoms
-102.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
660 1808.1123 -2089.4878 -2089.4878 15030.51 -15030.51
677 1808.1123 -2213.308 -2213.308 9036.3682 -9036.3682
-Loop time of 0.041254 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0428429 on 1 procs for 17 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 660
@@ -802,7 +802,7 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2089.4878 -2089.4878 14974.794 -14974.794
670 1863.6138 -2093.9193 -2093.9193 14916.355 -14916.355
-Loop time of 0.029515 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030519 on 1 procs for 10 steps with 511 atoms
101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -811,9 +811,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
670 1863.6138 -2093.9193 -2093.9193 14916.355 -14916.355
687 1863.6138 -2213.3079 -2213.3079 9417.8578 -9417.8578
-Loop time of 0.040652 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0415249 on 1 procs for 17 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
@@ -822,18 +822,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2093.9193 -2093.9193 14479.451 -14479.451
680 1788.6782 -2093.4379 -2093.4379 14765.795 -14765.795
-Loop time of 0.0297298 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030427 on 1 procs for 10 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
680 1788.6782 -2093.4379 -2093.4379 14765.795 -14765.795
696 1788.6782 -2213.2918 -2213.2918 8900.4524 -8900.4524
-Loop time of 0.03811 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0395269 on 1 procs for 16 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
@@ -842,7 +842,7 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2093.4379 -2093.4379 14843.554 -14843.554
690 1770.1871 -2091.7205 -2091.7205 13840.679 -13840.679
-Loop time of 0.029434 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0304661 on 1 procs for 10 steps with 511 atoms
98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -851,9 +851,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
690 1770.1871 -2091.7205 -2091.7205 13840.679 -13840.679
707 1770.1871 -2213.3059 -2213.3059 8771.7717 -8771.7717
-Loop time of 0.0402188 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0416019 on 1 procs for 17 steps with 511 atoms
-101.9% CPU use with 1 MPI tasks x no OpenMP threads
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
@@ -862,18 +862,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2091.7205 -2091.7205 14045.437 -14045.437
700 1767.5706 -2089.8124 -2089.8124 13796.838 -13796.838
-Loop time of 0.029752 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0308151 on 1 procs for 10 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+97.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1767.5706 -2089.8124 -2089.8124 13796.838 -13796.838
717 1767.5706 -2213.3045 -2213.3045 8754.3739 -8754.3739
-Loop time of 0.039886 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041549 on 1 procs for 17 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -891,18 +891,18 @@ Step Temp PotEng c_pe Press v_press
680 1834.674 -2093.021 -2093.021 13500.71 -13500.71
690 1690.9447 -2082.9537 -2082.9537 13775.138 -13775.138
700 1820.0293 -2090.8186 -2090.8186 13130.501 -13130.501
-Loop time of 0.305085 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.313969 on 1 procs for 100 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1820.0293 -2090.8186 -2090.8186 13130.501 -13130.501
717 1820.0293 -2213.3066 -2213.3066 9113.8976 -9113.8976
-Loop time of 0.040683 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0417299 on 1 procs for 17 steps with 511 atoms
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
@@ -920,7 +920,7 @@ Step Temp PotEng c_pe Press v_press
780 1770.3649 -2081.7626 -2081.7626 11757.722 -11757.722
790 1754.3666 -2080.047 -2080.047 11580.453 -11580.453
800 1771.6498 -2080.4662 -2080.4662 11388.669 -11388.669
-Loop time of 0.307856 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.31291 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -929,9 +929,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
800 1771.6498 -2080.4662 -2080.4662 11388.669 -11388.669
817 1771.6498 -2213.2995 -2213.2995 8782.1017 -8782.1017
-Loop time of 0.042032 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0429831 on 1 procs for 17 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
@@ -949,18 +949,18 @@ Step Temp PotEng c_pe Press v_press
880 1759.1888 -2076.6279 -2076.6279 12195.191 -12195.191
890 1832.2093 -2080.9836 -2080.9836 11659.889 -11659.889
900 1747.1163 -2074.902 -2074.902 11587.628 -11587.628
-Loop time of 0.30453 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.314126 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
900 1747.1163 -2074.902 -2074.902 11587.628 -11587.628
918 1747.1163 -2213.3043 -2213.3043 8613.9502 -8613.9502
-Loop time of 0.0413451 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.041868 on 1 procs for 18 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -976,18 +976,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1908.7048 -2085.301 -2085.301 12281.463 -12281.463
-Loop time of 0.0306032 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0309811 on 1 procs for 10 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+96.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
910 1908.7048 -2085.301 -2085.301 12281.463 -12281.463
927 1908.7048 -2213.2978 -2213.2978 9725.1916 -9725.1916
-Loop time of 0.041584 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.042022 on 1 procs for 17 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
@@ -996,18 +996,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2085.301 -2085.301 11534.871 -11534.871
920 1774.7027 -2083.2357 -2083.2357 11097.876 -11097.876
-Loop time of 0.0312378 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0310349 on 1 procs for 10 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
920 1774.7027 -2083.2357 -2083.2357 11097.876 -11097.876
937 1774.7027 -2213.2973 -2213.2973 8805.4812 -8805.4812
-Loop time of 0.0403628 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0404248 on 1 procs for 17 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
@@ -1016,7 +1016,7 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2083.2357 -2083.2357 11271.619 -11271.619
930 1766.0612 -2080.5832 -2080.5832 11417.688 -11417.688
-Loop time of 0.0302441 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302508 on 1 procs for 10 steps with 511 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1025,9 +1025,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
930 1766.0612 -2080.5832 -2080.5832 11417.688 -11417.688
948 1766.0612 -2213.311 -2213.311 8744.1641 -8744.1641
-Loop time of 0.042654 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0427041 on 1 procs for 18 steps with 511 atoms
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 930
@@ -1036,18 +1036,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2080.5832 -2080.5832 11650.782 -11650.782
940 1912.5851 -2087.6092 -2087.6092 11589.366 -11589.366
-Loop time of 0.030616 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030688 on 1 procs for 10 steps with 511 atoms
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
940 1912.5851 -2087.6092 -2087.6092 11589.366 -11589.366
957 1912.5851 -2213.3055 -2213.3055 9749.755 -9749.755
-Loop time of 0.0423219 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0418909 on 1 procs for 17 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+97.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
@@ -1056,18 +1056,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2087.6092 -2087.6092 10816.124 -10816.124
950 1755.8094 -2084.33 -2084.33 11831.713 -11831.713
-Loop time of 0.0310941 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0307958 on 1 procs for 10 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
950 1755.8094 -2084.33 -2084.33 11831.713 -11831.713
967 1755.8094 -2213.3089 -2213.3089 8675.7388 -8675.7388
-Loop time of 0.041245 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0409579 on 1 procs for 17 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
@@ -1076,18 +1076,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2084.33 -2084.33 12135.217 -12135.217
960 1782.2936 -2082.7711 -2082.7711 11733.657 -11733.657
-Loop time of 0.0307231 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0304961 on 1 procs for 10 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
960 1782.2936 -2082.7711 -2082.7711 11733.657 -11733.657
978 1782.2936 -2213.3155 -2213.3155 8854.0315 -8854.0315
-Loop time of 0.043678 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.043375 on 1 procs for 18 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
@@ -1096,18 +1096,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2082.7711 -2082.7711 11855.266 -11855.266
970 1762.4747 -2079.8722 -2079.8722 11474.135 -11474.135
-Loop time of 0.0311892 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.031585 on 1 procs for 10 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
970 1762.4747 -2079.8722 -2079.8722 11474.135 -11474.135
988 1762.4747 -2213.3124 -2213.3124 8720.25 -8720.25
-Loop time of 0.044924 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.045589 on 1 procs for 18 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
@@ -1116,18 +1116,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2079.8722 -2079.8722 11731.862 -11731.862
980 1880.3067 -2084.7208 -2084.7208 12677.172 -12677.172
-Loop time of 0.031121 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0315292 on 1 procs for 10 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
980 1880.3067 -2084.7208 -2084.7208 12677.172 -12677.172
997 1880.3067 -2213.31 -2213.31 9531.4404 -9531.4404
-Loop time of 0.0417879 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0423679 on 1 procs for 17 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
@@ -1136,18 +1136,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2084.7208 -2084.7208 12125.62 -12125.62
990 1723.7713 -2079.2551 -2079.2551 12302.453 -12302.453
-Loop time of 0.0304561 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0308249 on 1 procs for 10 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
990 1723.7713 -2079.2551 -2079.2551 12302.453 -12302.453
1007 1723.7713 -2213.2996 -2213.2996 8454.1149 -8454.1149
-Loop time of 0.0424521 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0429661 on 1 procs for 17 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
@@ -1156,18 +1156,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2079.2551 -2079.2551 12825.997 -12825.997
1000 1847.7229 -2081.9222 -2081.9222 12957.736 -12957.736
-Loop time of 0.0310709 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.031245 on 1 procs for 10 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1847.7229 -2081.9222 -2081.9222 12957.736 -12957.736
1017 1847.7229 -2213.3063 -2213.3063 9309.0063 -9309.0063
-Loop time of 0.0421991 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.042382 on 1 procs for 17 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1185,18 +1185,18 @@ Step Temp PotEng c_pe Press v_press
980 1911.4025 -2084.8937 -2084.8937 11343.506 -11343.506
990 1745.7067 -2074.0508 -2074.0508 12534.315 -12534.315
1000 1762.9922 -2075.2681 -2075.2681 11917.56 -11917.56
-Loop time of 0.307331 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.31426 on 1 procs for 100 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1762.9922 -2075.2681 -2075.2681 11917.56 -11917.56
1018 1762.9922 -2213.3102 -2213.3102 8725.5481 -8725.5481
-Loop time of 0.0445662 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0456631 on 1 procs for 18 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
@@ -1214,18 +1214,18 @@ Step Temp PotEng c_pe Press v_press
1080 1730.3297 -2081.8193 -2081.8193 11654.812 -11654.812
1090 1880.0485 -2091.1202 -2091.1202 12095.103 -12095.103
1100 1844.0832 -2088.1365 -2088.1365 13143.118 -13143.118
-Loop time of 0.309735 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.314662 on 1 procs for 100 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1844.0832 -2088.1365 -2088.1365 13143.118 -13143.118
1117 1844.0832 -2213.3069 -2213.3069 9282.6658 -9282.6658
-Loop time of 0.041466 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0424831 on 1 procs for 17 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1241,18 +1241,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1794.3288 -2076.4679 -2076.4679 13450.511 -13450.511
-Loop time of 0.0310249 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0316031 on 1 procs for 10 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+98.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1794.3288 -2076.4679 -2076.4679 13450.511 -13450.511
1129 1794.3288 -2213.3091 -2213.3091 8940.536 -8940.536
-Loop time of 0.0463791 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0475101 on 1 procs for 19 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
@@ -1261,18 +1261,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2076.4679 -2076.4679 13489.461 -13489.461
1120 1788.3721 -2075.0221 -2075.0221 13009.449 -13009.449
-Loop time of 0.0310218 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0316911 on 1 procs for 10 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1788.3721 -2075.0221 -2075.0221 13009.449 -13009.449
1138 1788.3721 -2213.3054 -2213.3054 8898.3926 -8898.3926
-Loop time of 0.0431352 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0438979 on 1 procs for 18 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
@@ -1281,18 +1281,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2075.0221 -2075.0221 13089.31 -13089.31
1130 1856.4475 -2077.9978 -2077.9978 11851.549 -11851.549
-Loop time of 0.0311921 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.031652 on 1 procs for 10 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+97.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1856.4475 -2077.9978 -2077.9978 11851.549 -11851.549
1149 1856.4475 -2213.315 -2213.315 9368.9769 -9368.9769
-Loop time of 0.047996 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0489578 on 1 procs for 19 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
@@ -1301,18 +1301,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2077.9978 -2077.9978 11463.864 -11463.864
1140 1855.1642 -2080.8639 -2080.8639 12606.289 -12606.289
-Loop time of 0.0305922 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0313241 on 1 procs for 10 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+102.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1855.1642 -2080.8639 -2080.8639 12606.289 -12606.289
1158 1855.1642 -2213.2941 -2213.2941 9347.2687 -9347.2687
-Loop time of 0.043309 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.044364 on 1 procs for 18 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
@@ -1321,18 +1321,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2080.8639 -2080.8639 12227.418 -12227.418
1150 1754.1769 -2077.0391 -2077.0391 12898.982 -12898.982
-Loop time of 0.0306711 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.031492 on 1 procs for 10 steps with 511 atoms
-97.8% CPU use with 1 MPI tasks x no OpenMP threads
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1754.1769 -2077.0391 -2077.0391 12898.982 -12898.982
1172 1754.1769 -2213.2904 -2213.2904 8655.0917 -8655.0917
-Loop time of 0.0531149 on 1 procs for 22 steps with 511 atoms
+Loop time of 0.0543001 on 1 procs for 22 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
@@ -1341,18 +1341,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2080.8639 -2080.8639 12227.418 -12227.418
1150 1753.8414 -2076.9412 -2076.9412 11701.088 -11701.088
-Loop time of 0.030524 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0311151 on 1 procs for 10 steps with 511 atoms
-101.5% CPU use with 1 MPI tasks x no OpenMP threads
+102.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1753.8414 -2076.9412 -2076.9412 11701.088 -11701.088
1168 1753.8414 -2213.3136 -2213.3136 8661.2896 -8661.2896
-Loop time of 0.042037 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042974 on 1 procs for 18 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
@@ -1361,18 +1361,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2076.9412 -2076.9412 12018.108 -12018.108
1160 1797.7268 -2075.8409 -2075.8409 12196.235 -12196.235
-Loop time of 0.0308921 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.031481 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1797.7268 -2075.8409 -2075.8409 12196.235 -12196.235
1178 1797.7268 -2213.3065 -2213.3065 8964.5013 -8964.5013
-Loop time of 0.0421109 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0428748 on 1 procs for 18 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+95.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
@@ -1381,18 +1381,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2075.8409 -2075.8409 12211.847 -12211.847
1170 1910.303 -2082.144 -2082.144 13529.404 -13529.404
-Loop time of 0.0307152 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0312381 on 1 procs for 10 steps with 511 atoms
-97.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1910.303 -2082.144 -2082.144 13529.404 -13529.404
1188 1910.303 -2213.3042 -2213.3042 9733.1104 -9733.1104
-Loop time of 0.042655 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.043483 on 1 procs for 18 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
@@ -1401,18 +1401,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2082.144 -2082.144 12771.836 -12771.836
1180 1807.6278 -2081.7394 -2081.7394 11821.393 -11821.393
-Loop time of 0.030865 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.031647 on 1 procs for 10 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1807.6278 -2081.7394 -2081.7394 11821.393 -11821.393
1198 1807.6278 -2213.3074 -2213.3074 9030.6138 -9030.6138
-Loop time of 0.0408859 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042119 on 1 procs for 18 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
@@ -1421,18 +1421,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2081.7394 -2081.7394 11769.005 -11769.005
1190 1807.6912 -2081.3402 -2081.3402 12029.101 -12029.101
-Loop time of 0.030787 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.031131 on 1 procs for 10 steps with 511 atoms
-97.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1807.6912 -2081.3402 -2081.3402 12029.101 -12029.101
1208 1807.6912 -2213.3068 -2213.3068 9028.9158 -9028.9158
-Loop time of 0.0442309 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.044251 on 1 procs for 18 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
@@ -1441,18 +1441,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2081.3402 -2081.3402 11976.277 -11976.277
1200 1772.405 -2078.6293 -2078.6293 11504.588 -11504.588
-Loop time of 0.0307651 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0311711 on 1 procs for 10 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1772.405 -2078.6293 -2078.6293 11504.588 -11504.588
1218 1772.405 -2213.3045 -2213.3045 8788.2922 -8788.2922
-Loop time of 0.043442 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0446589 on 1 procs for 18 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1470,18 +1470,18 @@ Step Temp PotEng c_pe Press v_press
1180 1837.9004 -2077.9128 -2077.9128 12473.398 -12473.398
1190 1840.7383 -2077.7693 -2077.7693 12605.625 -12605.625
1200 1914.287 -2082.3787 -2082.3787 12904.92 -12904.92
-Loop time of 0.309125 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.307646 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1914.287 -2082.3787 -2082.3787 12904.92 -12904.92
1217 1914.287 -2213.3177 -2213.3177 9761.94 -9761.94
-Loop time of 0.041573 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040998 on 1 procs for 17 steps with 511 atoms
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
@@ -1499,18 +1499,18 @@ Step Temp PotEng c_pe Press v_press
1280 1901.5756 -2074.8648 -2074.8648 11896.27 -11896.27
1290 1965.3902 -2079.7594 -2079.7594 11425.6 -11425.6
1300 1895.3333 -2076.0534 -2076.0534 12322.239 -12322.239
-Loop time of 0.311319 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.308373 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1895.3333 -2076.0534 -2076.0534 12322.239 -12322.239
1317 1895.3333 -2213.3039 -2213.3039 9628.1103 -9628.1103
-Loop time of 0.0418 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0416398 on 1 procs for 17 steps with 511 atoms
-98.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1300
@@ -1528,18 +1528,18 @@ Step Temp PotEng c_pe Press v_press
1380 1845.2701 -2075.395 -2075.395 10331.317 -10331.317
1390 1878.5464 -2078.1238 -2078.1238 11915.087 -11915.087
1400 2058.1602 -2090.5677 -2090.5677 11865.763 -11865.763
-Loop time of 0.314103 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.30961 on 1 procs for 100 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2058.1602 -2090.5677 -2090.5677 11865.763 -11865.763
1417 2058.1602 -2213.2846 -2213.2846 10753.332 -10753.332
-Loop time of 0.0416381 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0408909 on 1 procs for 17 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1555,18 +1555,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1827.9341 -2076.0048 -2076.0048 11091.717 -11091.717
-Loop time of 0.0308731 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0305099 on 1 procs for 10 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1827.9341 -2076.0048 -2076.0048 11091.717 -11091.717
1427 1827.9341 -2213.3006 -2213.3006 9169.3452 -9169.3452
-Loop time of 0.0414281 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0407579 on 1 procs for 17 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1410
@@ -1575,18 +1575,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2076.0048 -2076.0048 10899.863 -10899.863
1420 1826.4372 -2078.2126 -2078.2126 11205.832 -11205.832
-Loop time of 0.0308201 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0304079 on 1 procs for 10 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1826.4372 -2078.2126 -2078.2126 11205.832 -11205.832
1437 1826.4372 -2213.3007 -2213.3007 9159.7965 -9159.7965
-Loop time of 0.0393281 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0388138 on 1 procs for 17 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
@@ -1595,18 +1595,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2078.2126 -2078.2126 11024.259 -11024.259
1430 1759.3512 -2075.9084 -2075.9084 11824.146 -11824.146
-Loop time of 0.030714 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030129 on 1 procs for 10 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1759.3512 -2075.9084 -2075.9084 11824.146 -11824.146
1447 1759.3512 -2213.3 -2213.3 8704.4413 -8704.4413
-Loop time of 0.0398631 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.03913 on 1 procs for 17 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
@@ -1615,18 +1615,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2075.9084 -2075.9084 12103.324 -12103.324
1440 1874.7141 -2081.2001 -2081.2001 12071.563 -12071.563
-Loop time of 0.0303779 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297551 on 1 procs for 10 steps with 511 atoms
-102.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1874.7141 -2081.2001 -2081.2001 12071.563 -12071.563
1458 1874.7141 -2213.3151 -2213.3151 9489.1719 -9489.1719
-Loop time of 0.0413301 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0406489 on 1 procs for 18 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
@@ -1635,18 +1635,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2081.2001 -2081.2001 11558.421 -11558.421
1450 1707.8783 -2075.4411 -2075.4411 11922.325 -11922.325
-Loop time of 0.0305851 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029954 on 1 procs for 10 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1707.8783 -2075.4411 -2075.4411 11922.325 -11922.325
1467 1707.8783 -2213.3064 -2213.3064 8345.7821 -8345.7821
-Loop time of 0.0401909 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0394599 on 1 procs for 17 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
@@ -1655,18 +1655,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2075.4411 -2075.4411 12555.023 -12555.023
1460 1804.5585 -2076.001 -2076.001 12948.752 -12948.752
-Loop time of 0.030441 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300791 on 1 procs for 10 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1804.5585 -2076.001 -2076.001 12948.752 -12948.752
1477 1804.5585 -2213.3083 -2213.3083 9010.9224 -9010.9224
-Loop time of 0.0399292 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039629 on 1 procs for 17 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
@@ -1675,18 +1675,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2076.001 -2076.001 12917.444 -12917.444
1470 1769.9141 -2074.2381 -2074.2381 11725.762 -11725.762
-Loop time of 0.0298722 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0295961 on 1 procs for 10 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+94.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1769.9141 -2074.2381 -2074.2381 11725.762 -11725.762
1488 1769.9141 -2213.3065 -2213.3065 8771.6996 -8771.6996
-Loop time of 0.0427029 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.04246 on 1 procs for 18 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
@@ -1695,18 +1695,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2074.2381 -2074.2381 11932.394 -11932.394
1480 1877.0657 -2079.5479 -2079.5479 12641.694 -12641.694
-Loop time of 0.0300062 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029814 on 1 procs for 10 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1877.0657 -2079.5479 -2079.5479 12641.694 -12641.694
1498 1877.0657 -2213.3155 -2213.3155 9507.9339 -9507.9339
-Loop time of 0.042125 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.041815 on 1 procs for 18 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
@@ -1715,18 +1715,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2079.5479 -2079.5479 12112.401 -12112.401
1490 1740.4531 -2075.8361 -2075.8361 12143.035 -12143.035
-Loop time of 0.030324 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300591 on 1 procs for 10 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1740.4531 -2075.8361 -2075.8361 12143.035 -12143.035
1507 1740.4531 -2213.3013 -2213.3013 8568.745 -8568.745
-Loop time of 0.041923 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0415261 on 1 procs for 17 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
@@ -1735,18 +1735,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2075.8361 -2075.8361 12552.007 -12552.007
1500 1865.5056 -2080.3772 -2080.3772 12596.993 -12596.993
-Loop time of 0.0304861 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302341 on 1 procs for 10 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+102.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1865.5056 -2080.3772 -2080.3772 12596.993 -12596.993
1518 1865.5056 -2213.317 -2213.317 9426.9106 -9426.9106
-Loop time of 0.04371 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0433121 on 1 procs for 18 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1764,18 +1764,18 @@ Step Temp PotEng c_pe Press v_press
1480 1794.6837 -2080.3923 -2080.3923 11799.95 -11799.95
1490 1798.6926 -2081.3741 -2081.3741 12222.274 -12222.274
1500 1735.077 -2077.8535 -2077.8535 11959.591 -11959.591
-Loop time of 0.314424 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.305472 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1735.077 -2077.8535 -2077.8535 11959.591 -11959.591
1517 1735.077 -2213.3068 -2213.3068 8531.9697 -8531.9697
-Loop time of 0.0418179 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0406871 on 1 procs for 17 steps with 511 atoms
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
@@ -1793,18 +1793,18 @@ Step Temp PotEng c_pe Press v_press
1580 1808.763 -2087.6197 -2087.6197 13171.18 -13171.18
1590 1773.8614 -2085.9923 -2085.9923 12595.436 -12595.436
1600 1771.0175 -2086.4398 -2086.4398 11929.008 -11929.008
-Loop time of 0.315229 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.304992 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1771.0175 -2086.4398 -2086.4398 11929.008 -11929.008
1618 1771.0175 -2213.3032 -2213.3032 8776.8174 -8776.8174
-Loop time of 0.0447059 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0429771 on 1 procs for 18 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1600
@@ -1822,18 +1822,18 @@ Step Temp PotEng c_pe Press v_press
1680 1772.6277 -2087.4539 -2087.4539 13279.288 -13279.288
1690 1835.326 -2091.4833 -2091.4833 11730.777 -11730.777
1700 1827.5837 -2090.8956 -2090.8956 11320.78 -11320.78
-Loop time of 0.31284 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.300216 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1827.5837 -2090.8956 -2090.8956 11320.78 -11320.78
1717 1827.5837 -2213.2966 -2213.2966 9165.6418 -9165.6418
-Loop time of 0.0397489 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0380828 on 1 procs for 17 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
@@ -1851,18 +1851,18 @@ Step Temp PotEng c_pe Press v_press
1780 1854.8082 -2086.7481 -2086.7481 13687.174 -13687.174
1790 1906.1518 -2088.5392 -2088.5392 14217.685 -14217.685
1800 1845.0055 -2082.9776 -2082.9776 13954.597 -13954.597
-Loop time of 0.315741 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.302947 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1845.0055 -2082.9776 -2082.9776 13954.597 -13954.597
1817 1845.0055 -2213.3059 -2213.3059 9289.4874 -9289.4874
-Loop time of 0.040792 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0390921 on 1 procs for 17 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
@@ -1880,18 +1880,18 @@ Step Temp PotEng c_pe Press v_press
1880 1837.3949 -2075.2995 -2075.2995 13130.83 -13130.83
1890 1860.4839 -2076.5602 -2076.5602 12975.533 -12975.533
1900 1842.3036 -2075.1927 -2075.1927 12321.27 -12321.27
-Loop time of 0.315447 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.302574 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1842.3036 -2075.1927 -2075.1927 12321.27 -12321.27
1918 1842.3036 -2213.3071 -2213.3071 9267.4039 -9267.4039
-Loop time of 0.046979 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0449641 on 1 procs for 18 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
@@ -1909,18 +1909,18 @@ Step Temp PotEng c_pe Press v_press
1980 1867.5949 -2080.3378 -2080.3378 13500.908 -13500.908
1990 1900.9708 -2082.9437 -2082.9437 13203.771 -13203.771
2000 1846.7057 -2079.8684 -2079.8684 13038.962 -13038.962
-Loop time of 0.316868 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.304078 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1846.7057 -2079.8684 -2079.8684 13038.962 -13038.962
2018 1846.7057 -2213.313 -2213.313 9294.7894 -9294.7894
-Loop time of 0.0446401 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042769 on 1 procs for 18 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -1936,18 +1936,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1796.541 -2083.2984 -2083.2984 12200.004 -12200.004
-Loop time of 0.0307212 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0294549 on 1 procs for 10 steps with 511 atoms
-97.6% CPU use with 1 MPI tasks x no OpenMP threads
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1796.541 -2083.2984 -2083.2984 12200.004 -12200.004
2027 1796.541 -2213.3095 -2213.3095 8952.928 -8952.928
-Loop time of 0.038821 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0375421 on 1 procs for 17 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
@@ -1956,18 +1956,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2083.2984 -2083.2984 12223.76 -12223.76
2020 1866.2236 -2088.2088 -2088.2088 13143.892 -13143.892
-Loop time of 0.0308959 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0299649 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1866.2236 -2088.2088 -2088.2088 13143.892 -13143.892
2037 1866.2236 -2213.3167 -2213.3167 9431.6184 -9431.6184
-Loop time of 0.041847 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0406201 on 1 procs for 17 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
@@ -1976,18 +1976,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2088.2088 -2088.2088 12689.064 -12689.064
2030 1840.7744 -2091.4781 -2091.4781 11873.352 -11873.352
-Loop time of 0.030581 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029686 on 1 procs for 10 steps with 511 atoms
-98.1% CPU use with 1 MPI tasks x no OpenMP threads
+97.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1840.7744 -2091.4781 -2091.4781 11873.352 -11873.352
2047 1840.7744 -2213.3107 -2213.3107 9250.3993 -9250.3993
-Loop time of 0.0409541 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039752 on 1 procs for 17 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+98.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
@@ -1996,18 +1996,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2091.4781 -2091.4781 11593.31 -11593.31
2040 1774.5994 -2090.3837 -2090.3837 12527.692 -12527.692
-Loop time of 0.0301871 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029264 on 1 procs for 10 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1774.5994 -2090.3837 -2090.3837 12527.692 -12527.692
2057 1774.5994 -2213.3125 -2213.3125 8801.2805 -8801.2805
-Loop time of 0.0405669 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0393238 on 1 procs for 17 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -2016,18 +2016,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2090.3837 -2090.3837 12702.145 -12702.145
2050 1754.8258 -2087.9592 -2087.9592 12374.555 -12374.555
-Loop time of 0.0302632 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0293281 on 1 procs for 10 steps with 511 atoms
-102.4% CPU use with 1 MPI tasks x no OpenMP threads
+102.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1754.8258 -2087.9592 -2087.9592 12374.555 -12374.555
2067 1754.8258 -2213.3071 -2213.3071 8663.5099 -8663.5099
-Loop time of 0.0389831 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0378778 on 1 procs for 17 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
@@ -2036,16 +2036,16 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2087.9592 -2087.9592 12684.814 -12684.814
2060 1732.9045 -2084.0166 -2084.0166 12837.336 -12837.336
-Loop time of 0.030648 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296359 on 1 procs for 10 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1732.9045 -2084.0166 -2084.0166 12837.336 -12837.336
2077 1732.9045 -2213.3164 -2213.3164 8516.646 -8516.646
-Loop time of 0.0409899 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0400112 on 1 procs for 17 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -2056,18 +2056,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2084.0166 -2084.0166 13298.153 -13298.153
2070 1767.2959 -2082.3052 -2082.3052 12802.142 -12802.142
-Loop time of 0.030669 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030153 on 1 procs for 10 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1767.2959 -2082.3052 -2082.3052 12802.142 -12802.142
2087 1767.2959 -2213.3142 -2213.3142 8751.697 -8751.697
-Loop time of 0.0399752 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039422 on 1 procs for 17 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
@@ -2076,18 +2076,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2082.3052 -2082.3052 13026.756 -13026.756
2080 1803.1762 -2082.9567 -2082.9567 12610.424 -12610.424
-Loop time of 0.030493 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300329 on 1 procs for 10 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1803.1762 -2082.9567 -2082.9567 12610.424 -12610.424
2096 1803.1762 -2213.3045 -2213.3045 8995.7209 -8995.7209
-Loop time of 0.0403731 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0397959 on 1 procs for 16 steps with 511 atoms
-101.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
@@ -2096,18 +2096,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2082.9567 -2082.9567 12588.61 -12588.61
2090 1768.8968 -2081.3166 -2081.3166 12584.029 -12584.029
-Loop time of 0.0302501 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297282 on 1 procs for 10 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1768.8968 -2081.3166 -2081.3166 12584.029 -12584.029
2106 1768.8968 -2213.3018 -2213.3018 8759.485 -8759.485
-Loop time of 0.0386038 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0381379 on 1 procs for 16 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
@@ -2116,18 +2116,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2081.3166 -2081.3166 12797.648 -12797.648
2100 1798.8501 -2081.6286 -2081.6286 12456.599 -12456.599
-Loop time of 0.0302429 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.02983 on 1 procs for 10 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+97.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1798.8501 -2081.6286 -2081.6286 12456.599 -12456.599
2117 1798.8501 -2213.3158 -2213.3158 8968.5283 -8968.5283
-Loop time of 0.0407219 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0403299 on 1 procs for 17 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2145,18 +2145,18 @@ Step Temp PotEng c_pe Press v_press
2080 1851.9328 -2088.6821 -2088.6821 12455.428 -12455.428
2090 1704.4903 -2079.4816 -2079.4816 12454.382 -12454.382
2100 1757.2871 -2083.4355 -2083.4355 12381.356 -12381.356
-Loop time of 0.303758 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.301173 on 1 procs for 100 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1757.2871 -2083.4355 -2083.4355 12381.356 -12381.356
2116 1757.2871 -2213.3063 -2213.3063 8686.4518 -8686.4518
-Loop time of 0.0390639 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.038753 on 1 procs for 16 steps with 511 atoms
-102.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
@@ -2166,27 +2166,27 @@ Step Temp PotEng c_pe Press v_press
2100 1757.2871 -2082.5424 -2082.5424 12845.786 -12845.786
PRD done
-Loop time of 13.9181 on 1 procs for 16 steps with 511 atoms
+Loop time of 13.6693 on 1 procs for 16 steps with 511 atoms
102.1% CPU use with 1 MPI tasks x no OpenMP threads
PRD stats:
- Dephase time (%) = 2.1851 (15.6997)
- Dynamics time (%) = 6.22565 (44.7306)
- Quench time (%) = 3.78819 (27.2177)
- Comm time (%) = 0.877896 (6.30758)
+ Dephase time (%) = 2.18632 (15.9944)
+ Dynamics time (%) = 6.17929 (45.2057)
+ Quench time (%) = 3.78822 (27.7134)
+ Comm time (%) = 0.682548 (4.9933)
Output time (%) = 0 (0)
- Other time (%) = 1.77121 (12.7259)
+ Other time (%) = 1.56808 (11.4716)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 11.894 | 11.894 | 11.894 | 0.0 | 85.46
-Neigh | 0.16149 | 0.16149 | 0.16149 | 0.0 | 1.16
-Comm | 0.036169 | 0.036169 | 0.036169 | 0.0 | 0.26
-Output | 0.015532 | 0.015532 | 0.015532 | 0.0 | 0.11
-Modify | 0.039621 | 0.039621 | 0.039621 | 0.0 | 0.28
-Other | | 1.771 | | | 12.73
+Pair | 11.847 | 11.847 | 11.847 | 0.0 | 86.67
+Neigh | 0.16295 | 0.16295 | 0.16295 | 0.0 | 1.19
+Comm | 0.035795 | 0.035795 | 0.035795 | 0.0 | 0.26
+Output | 0.015715 | 0.015715 | 0.015715 | 0.0 | 0.11
+Modify | 0.040043 | 0.040043 | 0.040043 | 0.0 | 0.29
+Other | | 1.568 | | | 11.47
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2201,4 +2201,4 @@ Total # of neighbors = 13454
Ave neighs/atom = 26.3288
Neighbor list builds = 95
Dangerous builds = 0
-Total wall time: 0:00:14
+Total wall time: 0:00:13
diff --git a/examples/prd/screen.29Sep16.prd.g++.4.2 b/examples/prd/screen.5Oct16.prd.g++.4.2
similarity index 84%
rename from examples/prd/screen.29Sep16.prd.g++.4.2
rename to examples/prd/screen.5Oct16.prd.g++.4.2
index e0510248653a99078e6b1f4fbc104ec84a32207a..17253694f382095da475baa351bb9fc3b8e74f8e 100644
--- a/examples/prd/screen.29Sep16.prd.g++.4.2
+++ b/examples/prd/screen.5Oct16.prd.g++.4.2
@@ -1,4 +1,4 @@
-LAMMPS (28 Sep 2016)
+LAMMPS (5 Oct 2016)
Processor partition = 2
Lattice spacing in x,y,z = 5.431 5.431 5.431
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
@@ -32,20 +32,20 @@ Step Temp E_pair E_mol TotEng Press
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
-Loop time of 0.259124 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.257173 on 1 procs for 100 steps with 511 atoms
-Performance: 33.343 ns/day, 0.720 hours/ns, 385.916 timesteps/s
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 33.596 ns/day, 0.714 hours/ns, 388.843 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.25509 | 0.25509 | 0.25509 | 0.0 | 98.44
-Neigh | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.61
-Comm | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.24
-Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.04
-Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.55
-Other | | 0.0002863 | | | 0.11
+Pair | 0.2532 | 0.2532 | 0.2532 | 0.0 | 98.45
+Neigh | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.62
+Comm | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.24
+Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03
+Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.55
+Other | | 0.0002913 | | | 0.11
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -75,9 +75,9 @@ Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
-Loop time of 0.0327351 on 1 procs for 14 steps with 511 atoms
+Loop time of 0.0325201 on 1 procs for 14 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -93,9 +93,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1452.5637 -2126.4895 -2126.4895 17036.042 -17036.042
-Loop time of 0.0272682 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0271358 on 1 procs for 10 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -103,9 +103,9 @@ Step Temp PotEng c_pe Press v_press
110 1452.5637 -2126.4895 -2126.4895 17036.042 -17036.042
120 1452.5637 -2211.3968 -2211.3968 9956.837 -9956.837
125 1452.5637 -2211.6352 -2211.6352 9948.3649 -9948.3649
-Loop time of 0.0349669 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.034853 on 1 procs for 15 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
@@ -114,9 +114,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2126.4895 -2126.4895 19422.258 -19422.258
120 1711.9489 -2118.2925 -2118.2925 19240.237 -19240.237
-Loop time of 0.027729 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.027576 on 1 procs for 10 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -124,9 +124,9 @@ Step Temp PotEng c_pe Press v_press
120 1711.9489 -2118.2925 -2118.2925 19240.237 -19240.237
130 1711.9489 -2211.3166 -2211.3166 11727.334 -11727.334
135 1711.9489 -2211.6287 -2211.6287 11727.24 -11727.24
-Loop time of 0.0357258 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0356629 on 1 procs for 15 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
@@ -135,9 +135,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2118.2925 -2118.2925 19844.978 -19844.978
130 1815.5485 -2117.2184 -2117.2184 19167.32 -19167.32
-Loop time of 0.0288351 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0287042 on 1 procs for 10 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+97.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -145,9 +145,9 @@ Step Temp PotEng c_pe Press v_press
130 1815.5485 -2117.2184 -2117.2184 19167.32 -19167.32
140 1815.5485 -2211.3653 -2211.3653 12454.016 -12454.016
145 1815.5485 -2211.6325 -2211.6325 12436.483 -12436.483
-Loop time of 0.0351441 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0351331 on 1 procs for 15 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+102.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
@@ -156,9 +156,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2117.2184 -2117.2184 19060.532 -19060.532
140 1741.161 -2111.5203 -2111.5203 18640.088 -18640.088
-Loop time of 0.02896 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.028826 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+97.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -166,9 +166,9 @@ Step Temp PotEng c_pe Press v_press
140 1741.161 -2111.5203 -2111.5203 18640.088 -18640.088
150 1741.161 -2211.3384 -2211.3384 11946.356 -11946.356
155 1741.161 -2211.6305 -2211.6305 11931.998 -11931.998
-Loop time of 0.0351279 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0350609 on 1 procs for 15 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
@@ -177,9 +177,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2111.5203 -2111.5203 19044.198 -19044.198
150 1778.7851 -2108.4324 -2108.4324 18053.159 -18053.159
-Loop time of 0.0292699 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.02914 on 1 procs for 10 steps with 511 atoms
-102.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -187,9 +187,9 @@ Step Temp PotEng c_pe Press v_press
150 1778.7851 -2108.4324 -2108.4324 18053.159 -18053.159
160 1778.7851 -2211.1639 -2211.1639 11356.356 -11356.356
167 1778.7851 -2211.7673 -2211.7673 10695.55 -10695.55
-Loop time of 0.0398638 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0398231 on 1 procs for 17 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
@@ -198,9 +198,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2111.5203 -2111.5203 19044.198 -19044.198
150 1745.8362 -2106.377 -2106.377 19074.685 -19074.685
-Loop time of 0.028898 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.028785 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -208,9 +208,9 @@ Step Temp PotEng c_pe Press v_press
150 1745.8362 -2106.377 -2106.377 19074.685 -19074.685
160 1745.8362 -2211.3267 -2211.3267 12000.744 -12000.744
165 1745.8362 -2211.6275 -2211.6275 11954.413 -11954.413
-Loop time of 0.034631 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0345349 on 1 procs for 15 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 150
@@ -219,9 +219,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2106.377 -2106.377 19446.685 -19446.685
160 1797.8926 -2104.7328 -2104.7328 19050.224 -19050.224
-Loop time of 0.028753 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0287251 on 1 procs for 10 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -229,9 +229,9 @@ Step Temp PotEng c_pe Press v_press
160 1797.8926 -2104.7328 -2104.7328 19050.224 -19050.224
170 1797.8926 -2211.3148 -2211.3148 12374.702 -12374.702
175 1797.8926 -2211.6258 -2211.6258 12316.757 -12316.757
-Loop time of 0.035084 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0348899 on 1 procs for 15 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -240,9 +240,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1779.4237 -2101.9285 -2101.9285 17827.899 -17827.899
-Loop time of 0.028888 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.028769 on 1 procs for 10 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+97.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -250,9 +250,9 @@ Step Temp PotEng c_pe Press v_press
170 1779.4237 -2101.9285 -2101.9285 17827.899 -17827.899
180 1779.4237 -2212.8268 -2212.8268 8991.5497 -8991.5497
186 1779.4237 -2213.288 -2213.288 8839.9612 -8839.9612
-Loop time of 0.037092 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0369999 on 1 procs for 16 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -261,9 +261,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1825.6056 -2105.0225 -2105.0225 17874.353 -17874.353
-Loop time of 0.0287452 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.028625 on 1 procs for 10 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+97.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -272,9 +272,9 @@ Step Temp PotEng c_pe Press v_press
180 1825.6056 -2211.4336 -2211.4336 10868.159 -10868.159
190 1825.6056 -2213.0286 -2213.0286 9175.051 -9175.051
194 1825.6056 -2213.3066 -2213.3066 9157.975 -9157.975
-Loop time of 0.0538111 on 1 procs for 24 steps with 511 atoms
+Loop time of 0.0537059 on 1 procs for 24 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -283,9 +283,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1726.024 -2098.545 -2098.545 18139.746 -18139.746
-Loop time of 0.0288131 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0286901 on 1 procs for 10 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -293,9 +293,9 @@ Step Temp PotEng c_pe Press v_press
170 1726.024 -2098.545 -2098.545 18139.746 -18139.746
180 1726.024 -2212.1779 -2212.1779 8746.1283 -8746.1283
187 1726.024 -2213.3034 -2213.3034 8466.592 -8466.592
-Loop time of 0.0382121 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0381069 on 1 procs for 17 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -304,9 +304,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1783.7103 -2102.3428 -2102.3428 18183.375 -18183.375
-Loop time of 0.0291409 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0290329 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -314,9 +314,9 @@ Step Temp PotEng c_pe Press v_press
170 1783.7103 -2102.3428 -2102.3428 18183.375 -18183.375
180 1783.7103 -2211.2859 -2211.2859 12246.858 -12246.858
185 1783.7103 -2211.6258 -2211.6258 12222.36 -12222.36
-Loop time of 0.035275 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.035166 on 1 procs for 15 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -325,9 +325,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2102.3428 -2102.3428 18295.254 -18295.254
180 1803.1076 -2101.2582 -2101.2582 17350.035 -17350.035
-Loop time of 0.0293469 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0291839 on 1 procs for 10 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -335,9 +335,9 @@ Step Temp PotEng c_pe Press v_press
180 1803.1076 -2101.2582 -2101.2582 17350.035 -17350.035
190 1803.1076 -2212.1498 -2212.1498 9305.4908 -9305.4908
197 1803.1076 -2213.2979 -2213.2979 9000.2238 -9000.2238
-Loop time of 0.0393631 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0393729 on 1 procs for 17 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -346,9 +346,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2102.3428 -2102.3428 18295.254 -18295.254
180 1833.3788 -2103.3293 -2103.3293 17800.416 -17800.416
-Loop time of 0.0291538 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0290098 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -356,9 +356,9 @@ Step Temp PotEng c_pe Press v_press
180 1833.3788 -2103.3293 -2103.3293 17800.416 -17800.416
190 1833.3788 -2211.2378 -2211.2378 12579.47 -12579.47
196 1833.3788 -2211.6362 -2211.6362 12560.464 -12560.464
-Loop time of 0.0357151 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0356281 on 1 procs for 16 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -367,9 +367,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2103.3293 -2103.3293 17571.168 -17571.168
190 1759.5465 -2099.509 -2099.509 16791.931 -16791.931
-Loop time of 0.029402 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0292492 on 1 procs for 10 steps with 511 atoms
-102.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -377,9 +377,9 @@ Step Temp PotEng c_pe Press v_press
190 1759.5465 -2099.509 -2099.509 16791.931 -16791.931
200 1759.5465 -2211.241 -2211.241 12048.423 -12048.423
206 1759.5465 -2211.6368 -2211.6368 12059.931 -12059.931
-Loop time of 0.0360651 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0360069 on 1 procs for 16 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
@@ -388,18 +388,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2099.509 -2099.509 17069.768 -17069.768
200 1778.9865 -2097.004 -2097.004 17039.939 -17039.939
-Loop time of 0.0298421 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029669 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1778.9865 -2097.004 -2097.004 17039.939 -17039.939
218 1778.9865 -2211.6397 -2211.6397 12208.569 -12208.569
-Loop time of 0.0403059 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.04019 on 1 procs for 18 steps with 511 atoms
-101.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -417,18 +417,18 @@ Step Temp PotEng c_pe Press v_press
180 1872.8115 -2092.0978 -2092.0978 14406.259 -14406.259
190 1839.5274 -2088.2827 -2088.2827 15688.422 -15688.422
200 1811.0276 -2084.9834 -2084.9834 16266.518 -16266.518
-Loop time of 0.302148 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.301103 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1811.0276 -2084.9834 -2084.9834 16266.518 -16266.518
222 1811.0276 -2213.3026 -2213.3026 9058.9837 -9058.9837
-Loop time of 0.0514019 on 1 procs for 22 steps with 511 atoms
+Loop time of 0.051234 on 1 procs for 22 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
@@ -446,18 +446,18 @@ Step Temp PotEng c_pe Press v_press
280 1907.5962 -2081.8615 -2081.8615 12017.786 -12017.786
290 1865.2516 -2077.9155 -2077.9155 14698.942 -14698.942
300 1918.5042 -2080.4408 -2080.4408 16496.591 -16496.591
-Loop time of 0.30562 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.304415 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
300 1918.5042 -2080.4408 -2080.4408 16496.591 -16496.591
317 1918.5042 -2213.2989 -2213.2989 9792.8227 -9792.8227
-Loop time of 0.039264 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0390389 on 1 procs for 17 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
@@ -475,18 +475,18 @@ Step Temp PotEng c_pe Press v_press
380 1883.4238 -2072.6091 -2072.6091 12697.866 -12697.866
390 1992.8117 -2079.8259 -2079.8259 15986.471 -15986.471
400 2264.0992 -2098.095 -2098.095 16655.674 -16655.674
-Loop time of 0.306696 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.305666 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
400 2264.0992 -2098.095 -2098.095 16655.674 -16655.674
416 2264.0992 -2213.3016 -2213.3016 12167.77 -12167.77
-Loop time of 0.0394161 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0393279 on 1 procs for 16 steps with 511 atoms
-101.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -502,18 +502,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1879.1926 -2087.6556 -2087.6556 15081.291 -15081.291
-Loop time of 0.0299759 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298791 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
410 1879.1926 -2087.6556 -2087.6556 15081.291 -15081.291
426 1879.1926 -2213.2906 -2213.2906 9527.4124 -9527.4124
-Loop time of 0.0377939 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.037704 on 1 procs for 16 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
@@ -522,18 +522,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2087.6556 -2087.6556 14537.39 -14537.39
420 1821.2212 -2089.646 -2089.646 14613.827 -14613.827
-Loop time of 0.0300479 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029912 on 1 procs for 10 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
420 1821.2212 -2089.646 -2089.646 14613.827 -14613.827
437 1821.2212 -2213.3054 -2213.3054 9123.2394 -9123.2394
-Loop time of 0.0412939 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041213 on 1 procs for 17 steps with 511 atoms
-101.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
@@ -542,16 +542,16 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2089.646 -2089.646 14468.079 -14468.079
430 1791.9108 -2089.706 -2089.706 13995.031 -13995.031
-Loop time of 0.0298109 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296931 on 1 procs for 10 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
430 1791.9108 -2089.706 -2089.706 13995.031 -13995.031
447 1791.9108 -2213.3062 -2213.3062 8922.7641 -8922.7641
-Loop time of 0.041342 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0413449 on 1 procs for 17 steps with 511 atoms
101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -562,18 +562,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2089.706 -2089.706 14050.588 -14050.588
440 1807.8578 -2090.8261 -2090.8261 13053.307 -13053.307
-Loop time of 0.0301361 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0299199 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
440 1807.8578 -2090.8261 -2090.8261 13053.307 -13053.307
457 1807.8578 -2213.2978 -2213.2978 9031.3421 -9031.3421
-Loop time of 0.0385902 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0384879 on 1 procs for 17 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
@@ -582,18 +582,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2090.8261 -2090.8261 12999.34 -12999.34
450 1839.9584 -2094.0909 -2094.0909 13538.812 -13538.812
-Loop time of 0.029762 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296381 on 1 procs for 10 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
450 1839.9584 -2094.0909 -2094.0909 13538.812 -13538.812
467 1839.9584 -2213.3021 -2213.3021 9251.0363 -9251.0363
-Loop time of 0.0383708 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0382771 on 1 procs for 17 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
@@ -602,18 +602,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2094.0909 -2094.0909 13264.374 -13264.374
460 1733.4664 -2090.315 -2090.315 13262.413 -13262.413
-Loop time of 0.0301909 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300879 on 1 procs for 10 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
460 1733.4664 -2090.315 -2090.315 13262.413 -13262.413
477 1733.4664 -2213.3009 -2213.3009 8522.6774 -8522.6774
-Loop time of 0.0385869 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0384879 on 1 procs for 17 steps with 511 atoms
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
@@ -622,18 +622,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2090.315 -2090.315 13719.371 -13719.371
470 1771.399 -2089.0246 -2089.0246 13080.483 -13080.483
-Loop time of 0.0299411 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029808 on 1 procs for 10 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+97.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
470 1771.399 -2089.0246 -2089.0246 13080.483 -13080.483
488 1771.399 -2213.3103 -2213.3103 8783.9497 -8783.9497
-Loop time of 0.0414591 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0413339 on 1 procs for 18 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
@@ -642,18 +642,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2089.0246 -2089.0246 13276.916 -13276.916
480 1798.784 -2089.5446 -2089.5446 13724.405 -13724.405
-Loop time of 0.030334 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302031 on 1 procs for 10 steps with 511 atoms
-102.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
480 1798.784 -2089.5446 -2089.5446 13724.405 -13724.405
498 1798.784 -2213.3021 -2213.3021 8968.5301 -8968.5301
-Loop time of 0.040436 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0403142 on 1 procs for 18 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 480
@@ -662,18 +662,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2089.5446 -2089.5446 13732.757 -13732.757
490 1712.0746 -2084.2927 -2084.2927 14516.902 -14516.902
-Loop time of 0.0303741 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302448 on 1 procs for 10 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+102.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
490 1712.0746 -2084.2927 -2084.2927 14516.902 -14516.902
507 1712.0746 -2213.3053 -2213.3053 8376.0454 -8376.0454
-Loop time of 0.0400651 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0399039 on 1 procs for 17 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
@@ -682,18 +682,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2084.2927 -2084.2927 15120.779 -15120.779
500 1816.2553 -2085.8962 -2085.8962 15524.541 -15524.541
-Loop time of 0.029897 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029748 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1816.2553 -2085.8962 -2085.8962 15524.541 -15524.541
520 1816.2553 -2213.3106 -2213.3106 9090.5812 -9090.5812
-Loop time of 0.0471771 on 1 procs for 20 steps with 511 atoms
+Loop time of 0.0470421 on 1 procs for 20 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -711,18 +711,18 @@ Step Temp PotEng c_pe Press v_press
480 1725.413 -2084.2382 -2084.2382 12726.621 -12726.621
490 1758.2673 -2086.6737 -2086.6737 12984.146 -12984.146
500 1788.9464 -2088.9106 -2088.9106 14164.801 -14164.801
-Loop time of 0.302059 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.300859 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1788.9464 -2088.9106 -2088.9106 14164.801 -14164.801
517 1788.9464 -2213.3114 -2213.3114 8897.6842 -8897.6842
-Loop time of 0.0412269 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0410898 on 1 procs for 17 steps with 511 atoms
-97.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
@@ -740,7 +740,7 @@ Step Temp PotEng c_pe Press v_press
580 1690.3688 -2083.2326 -2083.2326 11641.517 -11641.517
590 1718.0728 -2084.8435 -2084.8435 12667.905 -12667.905
600 1737.8996 -2085.8105 -2085.8105 12833.582 -12833.582
-Loop time of 0.303266 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.302394 on 1 procs for 100 steps with 511 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -749,9 +749,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
600 1737.8996 -2085.8105 -2085.8105 12833.582 -12833.582
617 1737.8996 -2213.3014 -2213.3014 8554.0583 -8554.0583
-Loop time of 0.042311 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0421128 on 1 procs for 17 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+102.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -767,18 +767,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1895.6408 -2091.7496 -2091.7496 12358.429 -12358.429
-Loop time of 0.0295689 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0293601 on 1 procs for 10 steps with 511 atoms
-101.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
610 1895.6408 -2091.7496 -2091.7496 12358.429 -12358.429
626 1895.6408 -2213.2882 -2213.2882 9633.1394 -9633.1394
-Loop time of 0.038687 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0384111 on 1 procs for 16 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
@@ -787,18 +787,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2091.7496 -2091.7496 11701.562 -11701.562
620 1730.1286 -2086.8047 -2086.8047 11820.584 -11820.584
-Loop time of 0.030066 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297949 on 1 procs for 10 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
620 1730.1286 -2086.8047 -2086.8047 11820.584 -11820.584
637 1730.1286 -2213.3035 -2213.3035 8496.2859 -8496.2859
-Loop time of 0.0402448 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0399041 on 1 procs for 17 steps with 511 atoms
-101.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
@@ -807,18 +807,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2086.8047 -2086.8047 12300.466 -12300.466
630 1760.6259 -2083.819 -2083.819 12249.078 -12249.078
-Loop time of 0.0299671 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029741 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
630 1760.6259 -2083.819 -2083.819 12249.078 -12249.078
647 1760.6259 -2213.3035 -2213.3035 8709.1112 -8709.1112
-Loop time of 0.0416012 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041271 on 1 procs for 17 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
@@ -827,18 +827,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2083.819 -2083.819 12519.502 -12519.502
640 1757.9717 -2080.6139 -2080.6139 13763.175 -13763.175
-Loop time of 0.0297821 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029587 on 1 procs for 10 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
640 1757.9717 -2080.6139 -2080.6139 13763.175 -13763.175
657 1757.9717 -2213.3073 -2213.3073 8689.2913 -8689.2913
-Loop time of 0.038969 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0388591 on 1 procs for 17 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
@@ -847,18 +847,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2080.6139 -2080.6139 14051.829 -14051.829
650 1831.014 -2082.2042 -2082.2042 13261.06 -13261.06
-Loop time of 0.029566 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029449 on 1 procs for 10 steps with 511 atoms
-101.5% CPU use with 1 MPI tasks x no OpenMP threads
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
650 1831.014 -2082.2042 -2082.2042 13261.06 -13261.06
667 1831.014 -2213.3005 -2213.3005 9192.04 -9192.04
-Loop time of 0.041136 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0410659 on 1 procs for 17 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+97.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
@@ -867,16 +867,16 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2082.2042 -2082.2042 13048.054 -13048.054
660 1813.0539 -2082.6065 -2082.6065 13315.479 -13315.479
-Loop time of 0.029815 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297179 on 1 procs for 10 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
660 1813.0539 -2082.6065 -2082.6065 13315.479 -13315.479
677 1813.0539 -2213.3055 -2213.3055 9063.6417 -9063.6417
-Loop time of 0.039875 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0398941 on 1 procs for 17 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -887,18 +887,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2082.6065 -2082.6065 13225.824 -13225.824
670 1783.5872 -2081.0535 -2081.0535 12734.306 -12734.306
-Loop time of 0.0302539 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0301201 on 1 procs for 10 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
670 1783.5872 -2081.0535 -2081.0535 12734.306 -12734.306
688 1783.5872 -2213.316 -2213.316 8866.3251 -8866.3251
-Loop time of 0.042387 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0422771 on 1 procs for 18 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
@@ -907,18 +907,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2081.0535 -2081.0535 12847.03 -12847.03
680 1897.4595 -2087.0143 -2087.0143 12589.77 -12589.77
-Loop time of 0.029443 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.02947 on 1 procs for 10 steps with 511 atoms
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
680 1897.4595 -2087.0143 -2087.0143 12589.77 -12589.77
697 1897.4595 -2213.3059 -2213.3059 9646.6024 -9646.6024
-Loop time of 0.0412889 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0411711 on 1 procs for 17 steps with 511 atoms
-101.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
@@ -927,18 +927,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2087.0143 -2087.0143 11920.411 -11920.411
690 1769.5241 -2084.5899 -2084.5899 11732.593 -11732.593
-Loop time of 0.0290039 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.028893 on 1 procs for 10 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
690 1769.5241 -2084.5899 -2084.5899 11732.593 -11732.593
707 1769.5241 -2213.3043 -2213.3043 8766.1765 -8766.1765
-Loop time of 0.0405221 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040462 on 1 procs for 17 steps with 511 atoms
-98.7% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
@@ -947,18 +947,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2084.5899 -2084.5899 11941.903 -11941.903
700 1847.7854 -2087.2982 -2087.2982 12496.859 -12496.859
-Loop time of 0.029495 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0294058 on 1 procs for 10 steps with 511 atoms
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
+102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1847.7854 -2087.2982 -2087.2982 12496.859 -12496.859
717 1847.7854 -2213.3051 -2213.3051 9303.9885 -9303.9885
-Loop time of 0.039752 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039695 on 1 procs for 17 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -976,18 +976,18 @@ Step Temp PotEng c_pe Press v_press
680 1802.5045 -2080.5754 -2080.5754 12736.594 -12736.594
690 1879.1445 -2085.1463 -2085.1463 12347.845 -12347.845
700 1865.0813 -2083.8093 -2083.8093 12107.964 -12107.964
-Loop time of 0.304635 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.303722 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1865.0813 -2083.8093 -2083.8093 12107.964 -12107.964
718 1865.0813 -2213.3077 -2213.3077 9430.6819 -9430.6819
-Loop time of 0.04126 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.041122 on 1 procs for 18 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
@@ -1005,18 +1005,18 @@ Step Temp PotEng c_pe Press v_press
780 1795.0649 -2076.2856 -2076.2856 13638.518 -13638.518
790 1891.8284 -2082.4326 -2082.4326 12808.462 -12808.462
800 1897.2827 -2082.6513 -2082.6513 12869.755 -12869.755
-Loop time of 0.301863 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.30094 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
800 1897.2827 -2082.6513 -2082.6513 12869.755 -12869.755
818 1897.2827 -2213.297 -2213.297 9651.0649 -9651.0649
-Loop time of 0.042299 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0421381 on 1 procs for 18 steps with 511 atoms
-96.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
@@ -1034,18 +1034,18 @@ Step Temp PotEng c_pe Press v_press
880 1866.2551 -2080.5669 -2080.5669 13416.972 -13416.972
890 1909.9952 -2083.8418 -2083.8418 12892.845 -12892.845
900 1822.2029 -2078.5784 -2078.5784 13109.72 -13109.72
-Loop time of 0.303412 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.302552 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
900 1822.2029 -2078.5784 -2078.5784 13109.72 -13109.72
919 1822.2029 -2213.32 -2213.32 9131.5061 -9131.5061
-Loop time of 0.0426471 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0424781 on 1 procs for 19 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1061,18 +1061,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1772.748 -2077.3319 -2077.3319 12393.728 -12393.728
-Loop time of 0.029474 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0294399 on 1 procs for 10 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
910 1772.748 -2077.3319 -2077.3319 12393.728 -12393.728
929 1772.748 -2213.3114 -2213.3114 8793.4942 -8793.4942
-Loop time of 0.0423541 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.042279 on 1 procs for 19 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
@@ -1081,18 +1081,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2077.3319 -2077.3319 12580.896 -12580.896
920 1805.0157 -2078.2255 -2078.2255 11128.611 -11128.611
-Loop time of 0.0294168 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029325 on 1 procs for 10 steps with 511 atoms
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
+102.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
920 1805.0157 -2078.2255 -2078.2255 11128.611 -11128.611
938 1805.0157 -2213.3113 -2213.3113 9012.306 -9012.306
-Loop time of 0.0412171 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0410039 on 1 procs for 18 steps with 511 atoms
-101.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
@@ -1101,16 +1101,16 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2078.2255 -2078.2255 11094.162 -11094.162
930 1772.1605 -2076.9556 -2076.9556 10964.689 -10964.689
-Loop time of 0.029989 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298789 on 1 procs for 10 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
930 1772.1605 -2076.9556 -2076.9556 10964.689 -10964.689
948 1772.1605 -2213.3101 -2213.3101 8785.7518 -8785.7518
-Loop time of 0.0416658 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0416451 on 1 procs for 18 steps with 511 atoms
100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -1121,18 +1121,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2076.9556 -2076.9556 11155.892 -11155.892
940 1842.5814 -2080.3657 -2080.3657 11081.129 -11081.129
-Loop time of 0.0292101 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0290401 on 1 procs for 10 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
940 1842.5814 -2080.3657 -2080.3657 11081.129 -11081.129
957 1842.5814 -2213.2962 -2213.2962 9270.2964 -9270.2964
-Loop time of 0.0390239 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.038914 on 1 procs for 17 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+97.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
@@ -1141,18 +1141,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2080.3657 -2080.3657 10788.677 -10788.677
950 1796.1824 -2080.7622 -2080.7622 9964.755 -9964.755
-Loop time of 0.029825 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296879 on 1 procs for 10 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+97.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
950 1796.1824 -2080.7622 -2080.7622 9964.755 -9964.755
967 1796.1824 -2213.3042 -2213.3042 8955.7541 -8955.7541
-Loop time of 0.0388291 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0386741 on 1 procs for 17 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
@@ -1161,18 +1161,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2080.7622 -2080.7622 9990.9745 -9990.9745
960 1819.4907 -2082.7237 -2082.7237 12111.549 -12111.549
-Loop time of 0.030113 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0299981 on 1 procs for 10 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
960 1819.4907 -2082.7237 -2082.7237 12111.549 -12111.549
977 1819.4907 -2213.2981 -2213.2981 9114.7967 -9114.7967
-Loop time of 0.0403299 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040236 on 1 procs for 17 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
@@ -1181,18 +1181,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2082.7237 -2082.7237 11977.685 -11977.685
970 1785.5428 -2082.4706 -2082.4706 12512.351 -12512.351
-Loop time of 0.030324 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030185 on 1 procs for 10 steps with 511 atoms
-102.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
970 1785.5428 -2082.4706 -2082.4706 12512.351 -12512.351
986 1785.5428 -2213.2961 -2213.2961 8879.8561 -8879.8561
-Loop time of 0.0373192 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0372791 on 1 procs for 16 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
@@ -1201,18 +1201,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2082.4706 -2082.4706 12611.644 -12611.644
980 1819.0324 -2084.4673 -2084.4673 11832.356 -11832.356
-Loop time of 0.030519 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030386 on 1 procs for 10 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
980 1819.0324 -2084.4673 -2084.4673 11832.356 -11832.356
997 1819.0324 -2213.309 -2213.309 9112.4367 -9112.4367
-Loop time of 0.0413549 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.04126 on 1 procs for 17 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
@@ -1221,18 +1221,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2084.4673 -2084.4673 11701.64 -11701.64
990 1701.0139 -2078.6305 -2078.6305 11827.011 -11827.011
-Loop time of 0.0306511 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0305262 on 1 procs for 10 steps with 511 atoms
-97.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
990 1701.0139 -2078.6305 -2078.6305 11827.011 -11827.011
1007 1701.0139 -2213.3037 -2213.3037 8301.941 -8301.941
-Loop time of 0.0415671 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041491 on 1 procs for 17 steps with 511 atoms
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
@@ -1241,18 +1241,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2078.6305 -2078.6305 12506.854 -12506.854
1000 1824.0892 -2080.9213 -2080.9213 11741.634 -11741.634
-Loop time of 0.0305111 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303659 on 1 procs for 10 steps with 511 atoms
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1824.0892 -2080.9213 -2080.9213 11741.634 -11741.634
1017 1824.0892 -2213.3045 -2213.3045 9146.942 -9146.942
-Loop time of 0.042737 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0425858 on 1 procs for 17 steps with 511 atoms
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1270,7 +1270,7 @@ Step Temp PotEng c_pe Press v_press
980 1709.8985 -2079.5366 -2079.5366 11496.849 -11496.849
990 1715.088 -2080.5525 -2080.5525 9807.913 -9807.913
1000 1684.0255 -2079.0164 -2079.0164 10355.851 -10355.851
-Loop time of 0.303589 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.302577 on 1 procs for 100 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1279,9 +1279,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1684.0255 -2079.0164 -2079.0164 10355.851 -10355.851
1018 1684.0255 -2213.3111 -2213.3111 8182.1627 -8182.1627
-Loop time of 0.041811 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.04161 on 1 procs for 18 steps with 511 atoms
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
@@ -1299,18 +1299,18 @@ Step Temp PotEng c_pe Press v_press
1080 1706.4296 -2086.5772 -2086.5772 11086.892 -11086.892
1090 1767.9513 -2090.2106 -2090.2106 11055.627 -11055.627
1100 1725.2524 -2086.9059 -2086.9059 12809.181 -12809.181
-Loop time of 0.300399 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.2997 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1725.2524 -2086.9059 -2086.9059 12809.181 -12809.181
1117 1725.2524 -2213.3077 -2213.3077 8462.7455 -8462.7455
-Loop time of 0.038949 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.038861 on 1 procs for 17 steps with 511 atoms
-97.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1326,18 +1326,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1848.2001 -2080.0879 -2080.0879 12126.055 -12126.055
-Loop time of 0.030345 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030185 on 1 procs for 10 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+102.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1848.2001 -2080.0879 -2080.0879 12126.055 -12126.055
1128 1848.2001 -2213.2923 -2213.2923 9308.335 -9308.335
-Loop time of 0.044019 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0439322 on 1 procs for 18 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
@@ -1346,18 +1346,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2080.0879 -2080.0879 11795.014 -11795.014
1120 1837.1776 -2082.0214 -2082.0214 12379.94 -12379.94
-Loop time of 0.030489 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030364 on 1 procs for 10 steps with 511 atoms
-101.7% CPU use with 1 MPI tasks x no OpenMP threads
+102.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1837.1776 -2082.0214 -2082.0214 12379.94 -12379.94
1140 1837.1776 -2213.3087 -2213.3087 9230.4213 -9230.4213
-Loop time of 0.0489039 on 1 procs for 20 steps with 511 atoms
+Loop time of 0.048768 on 1 procs for 20 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
@@ -1366,18 +1366,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2080.0879 -2080.0879 11795.014 -11795.014
1120 1871.5243 -2084.3033 -2084.3033 11901.931 -11901.931
-Loop time of 0.029974 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029825 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1871.5243 -2084.3033 -2084.3033 11901.931 -11901.931
1139 1871.5243 -2213.3022 -2213.3022 9469.6525 -9469.6525
-Loop time of 0.044672 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.044785 on 1 procs for 19 steps with 511 atoms
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
@@ -1386,18 +1386,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2084.3033 -2084.3033 11410.697 -11410.697
1130 1670.0776 -2075.2324 -2075.2324 11906.53 -11906.53
-Loop time of 0.0301602 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298491 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1670.0776 -2075.2324 -2075.2324 11906.53 -11906.53
1149 1670.0776 -2213.3113 -2213.3113 8083.319 -8083.319
-Loop time of 0.0456991 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.045336 on 1 procs for 19 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
@@ -1406,18 +1406,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2075.2324 -2075.2324 12798.845 -12798.845
1140 1839.5902 -2077.2523 -2077.2523 13064.262 -13064.262
-Loop time of 0.0300088 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300241 on 1 procs for 10 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1839.5902 -2077.2523 -2077.2523 13064.262 -13064.262
1161 1839.5902 -2213.3074 -2213.3074 9245.9257 -9245.9257
-Loop time of 0.0520501 on 1 procs for 21 steps with 511 atoms
+Loop time of 0.0521629 on 1 procs for 21 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
@@ -1426,18 +1426,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2075.2324 -2075.2324 12798.845 -12798.845
1140 1838.835 -2077.1999 -2077.1999 12822.907 -12822.907
-Loop time of 0.0306561 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303848 on 1 procs for 10 steps with 511 atoms
-97.8% CPU use with 1 MPI tasks x no OpenMP threads
+102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1838.835 -2077.1999 -2077.1999 12822.907 -12822.907
1159 1838.835 -2213.3128 -2213.3128 9249.134 -9249.134
-Loop time of 0.0431089 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0427761 on 1 procs for 19 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
@@ -1446,18 +1446,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2077.1999 -2077.1999 12556.186 -12556.186
1150 1815.0281 -2077.5728 -2077.5728 12040.457 -12040.457
-Loop time of 0.0307119 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0304019 on 1 procs for 10 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1815.0281 -2077.5728 -2077.5728 12040.457 -12040.457
1168 1815.0281 -2213.3027 -2213.3027 9078.7622 -9078.7622
-Loop time of 0.0421751 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0418019 on 1 procs for 18 steps with 511 atoms
-101.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
@@ -1466,18 +1466,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2077.5728 -2077.5728 11937.243 -11937.243
1160 1825.5163 -2078.601 -2078.601 12184.409 -12184.409
-Loop time of 0.0306292 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030252 on 1 procs for 10 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1825.5163 -2078.601 -2078.601 12184.409 -12184.409
1179 1825.5163 -2213.3131 -2213.3131 9155.1217 -9155.1217
-Loop time of 0.0446239 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.044193 on 1 procs for 19 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
@@ -1486,18 +1486,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2078.601 -2078.601 12009.162 -12009.162
1170 1794.9988 -2077.5596 -2077.5596 12412.89 -12412.89
-Loop time of 0.030596 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0304389 on 1 procs for 10 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1794.9988 -2077.5596 -2077.5596 12412.89 -12412.89
1190 1794.9988 -2213.3191 -2213.3191 8948.9049 -8948.9049
-Loop time of 0.046447 on 1 procs for 20 steps with 511 atoms
+Loop time of 0.04634 on 1 procs for 20 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
@@ -1506,18 +1506,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2077.5596 -2077.5596 12447.239 -12447.239
1180 1760.1715 -2074.1225 -2074.1225 12346.287 -12346.287
-Loop time of 0.0309741 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303929 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1760.1715 -2074.1225 -2074.1225 12346.287 -12346.287
1199 1760.1715 -2213.2943 -2213.2943 8705.3761 -8705.3761
-Loop time of 0.044544 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0444489 on 1 procs for 19 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
@@ -1526,18 +1526,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2074.1225 -2074.1225 12619.832 -12619.832
1190 1791.4815 -2072.5841 -2072.5841 13762.338 -13762.338
-Loop time of 0.0305681 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030432 on 1 procs for 10 steps with 511 atoms
-98.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1791.4815 -2072.5841 -2072.5841 13762.338 -13762.338
1209 1791.4815 -2213.3003 -2213.3003 8917.7888 -8917.7888
-Loop time of 0.0444191 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.044323 on 1 procs for 19 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
@@ -1546,18 +1546,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2072.5841 -2072.5841 13820.844 -13820.844
1200 1870.5367 -2076.0855 -2076.0855 12718.358 -12718.358
-Loop time of 0.029963 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029808 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1870.5367 -2076.0855 -2076.0855 12718.358 -12718.358
1220 1870.5367 -2213.3221 -2213.3221 9463.9045 -9463.9045
-Loop time of 0.0453141 on 1 procs for 20 steps with 511 atoms
+Loop time of 0.0458481 on 1 procs for 20 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1575,18 +1575,18 @@ Step Temp PotEng c_pe Press v_press
1180 1999.6357 -2073.9906 -2073.9906 12953.395 -12953.395
1190 1890.4013 -2065.9616 -2065.9616 13599.62 -13599.62
1200 2023.418 -2074.1482 -2074.1482 12255.436 -12255.436
-Loop time of 0.307606 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.307351 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 2023.418 -2074.1482 -2074.1482 12255.436 -12255.436
1218 2023.418 -2213.318 -2213.318 10511.139 -10511.139
-Loop time of 0.0432389 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0431991 on 1 procs for 18 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
@@ -1604,16 +1604,16 @@ Step Temp PotEng c_pe Press v_press
1280 1912.4125 -2070.4167 -2070.4167 11954.838 -11954.838
1290 1761.8051 -2061.4798 -2061.4798 11356.25 -11356.25
1300 1863.5534 -2068.9959 -2068.9959 11179.465 -11179.465
-Loop time of 0.306509 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.306629 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1863.5534 -2068.9959 -2068.9959 11179.465 -11179.465
1317 1863.5534 -2213.291 -2213.291 9414.8403 -9414.8403
-Loop time of 0.0428221 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.042836 on 1 procs for 17 steps with 511 atoms
100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -1633,18 +1633,18 @@ Step Temp PotEng c_pe Press v_press
1380 1836.204 -2073.0577 -2073.0577 12427.779 -12427.779
1390 1844.6441 -2074.3719 -2074.3719 11455.239 -11455.239
1400 1822.2313 -2073.6269 -2073.6269 11216.73 -11216.73
-Loop time of 0.308461 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.308686 on 1 procs for 100 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1822.2313 -2073.6269 -2073.6269 11216.73 -11216.73
1417 1822.2313 -2213.2961 -2213.2961 9133.2352 -9133.2352
-Loop time of 0.0423391 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0422349 on 1 procs for 17 steps with 511 atoms
-101.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1660,16 +1660,16 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1762.1632 -2071.7938 -2071.7938 11104.127 -11104.127
-Loop time of 0.0300381 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0301969 on 1 procs for 10 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+102.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1762.1632 -2071.7938 -2071.7938 11104.127 -11104.127
1428 1762.1632 -2213.3001 -2213.3001 8716.8827 -8716.8827
-Loop time of 0.042876 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0428581 on 1 procs for 18 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -1680,18 +1680,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2071.7938 -2071.7938 11363.993 -11363.993
1420 1873.1867 -2077.2807 -2077.2807 11127.925 -11127.925
-Loop time of 0.030472 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030427 on 1 procs for 10 steps with 511 atoms
-101.7% CPU use with 1 MPI tasks x no OpenMP threads
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1873.1867 -2077.2807 -2077.2807 11127.925 -11127.925
1438 1873.1867 -2213.3114 -2213.3114 9482.001 -9482.001
-Loop time of 0.0418661 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0419869 on 1 procs for 18 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
@@ -1700,18 +1700,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2077.2807 -2077.2807 10625.274 -10625.274
1430 1697.5219 -2071.1073 -2071.1073 10697.532 -10697.532
-Loop time of 0.03052 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0304189 on 1 procs for 10 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1697.5219 -2071.1073 -2071.1073 10697.532 -10697.532
1448 1697.5219 -2213.3091 -2213.3091 8275.8681 -8275.8681
-Loop time of 0.0423012 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042244 on 1 procs for 18 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
@@ -1720,18 +1720,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2071.1073 -2071.1073 11401.358 -11401.358
1440 1870.6935 -2076.3431 -2076.3431 10813.132 -10813.132
-Loop time of 0.0301759 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300629 on 1 procs for 10 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1870.6935 -2076.3431 -2076.3431 10813.132 -10813.132
1458 1870.6935 -2213.3032 -2213.3032 9460.5475 -9460.5475
-Loop time of 0.0442889 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.044224 on 1 procs for 18 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
@@ -1740,18 +1740,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2076.3431 -2076.3431 10327.604 -10327.604
1450 1782.9043 -2075.7639 -2075.7639 10576.248 -10576.248
-Loop time of 0.030405 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030277 on 1 procs for 10 steps with 511 atoms
-98.7% CPU use with 1 MPI tasks x no OpenMP threads
+102.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1782.9043 -2075.7639 -2075.7639 10576.248 -10576.248
1467 1782.9043 -2213.2936 -2213.2936 8856.3017 -8856.3017
-Loop time of 0.042872 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0427282 on 1 procs for 17 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
@@ -1760,18 +1760,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2075.7639 -2075.7639 10693.663 -10693.663
1460 1814.9044 -2077.288 -2077.288 10625.577 -10625.577
-Loop time of 0.0301919 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300722 on 1 procs for 10 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1814.9044 -2077.288 -2077.288 10625.577 -10625.577
1477 1814.9044 -2213.2941 -2213.2941 9076.4752 -9076.4752
-Loop time of 0.0399411 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0397339 on 1 procs for 17 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
@@ -1780,18 +1780,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2077.288 -2077.288 10523.213 -10523.213
1470 1790.862 -2077.2292 -2077.2292 10347.307 -10347.307
-Loop time of 0.0295451 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0294139 on 1 procs for 10 steps with 511 atoms
-101.5% CPU use with 1 MPI tasks x no OpenMP threads
+102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1790.862 -2077.2292 -2077.2292 10347.307 -10347.307
1488 1790.862 -2213.2995 -2213.2995 8916.3549 -8916.3549
-Loop time of 0.042459 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0424871 on 1 procs for 18 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
@@ -1800,7 +1800,7 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2077.2292 -2077.2292 10410.067 -10410.067
1480 1768.9527 -2075.7061 -2075.7061 9803.0141 -9803.0141
-Loop time of 0.029916 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029901 on 1 procs for 10 steps with 511 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1809,9 +1809,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1768.9527 -2075.7061 -2075.7061 9803.0141 -9803.0141
1497 1768.9527 -2213.2882 -2213.2882 8760.4899 -8760.4899
-Loop time of 0.039891 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039849 on 1 procs for 17 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
@@ -1820,18 +1820,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2075.7061 -2075.7061 10016.249 -10016.249
1490 1799.9425 -2076.2276 -2076.2276 10865.545 -10865.545
-Loop time of 0.029979 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.02985 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1799.9425 -2076.2276 -2076.2276 10865.545 -10865.545
1508 1799.9425 -2213.2975 -2213.2975 8977.917 -8977.917
-Loop time of 0.0424659 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042284 on 1 procs for 18 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
@@ -1840,18 +1840,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2076.2276 -2076.2276 10865.94 -10865.94
1500 1791.6213 -2076.1984 -2076.1984 10970.463 -10970.463
-Loop time of 0.0298569 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029757 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+97.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1791.6213 -2076.1984 -2076.1984 10970.463 -10970.463
1519 1791.6213 -2213.3201 -2213.3201 8920.7371 -8920.7371
-Loop time of 0.044066 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.043921 on 1 procs for 19 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1869,18 +1869,18 @@ Step Temp PotEng c_pe Press v_press
1480 1868.3072 -2085.7439 -2085.7439 12965.243 -12965.243
1490 1882.7399 -2087.3797 -2087.3797 13478.137 -13478.137
1500 1871.8977 -2087.4556 -2087.4556 13493.308 -13493.308
-Loop time of 0.303869 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.303313 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1871.8977 -2087.4556 -2087.4556 13493.308 -13493.308
1517 1871.8977 -2213.3078 -2213.3078 9472.0743 -9472.0743
-Loop time of 0.0384059 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.038305 on 1 procs for 17 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
@@ -1898,7 +1898,7 @@ Step Temp PotEng c_pe Press v_press
1580 1801.7223 -2087.7142 -2087.7142 12441.211 -12441.211
1590 1747.2988 -2084.3611 -2084.3611 12603.02 -12603.02
1600 1836.4674 -2090.456 -2090.456 11585.229 -11585.229
-Loop time of 0.305746 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.304592 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1907,9 +1907,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1836.4674 -2090.456 -2090.456 11585.229 -11585.229
1617 1836.4674 -2213.3086 -2213.3086 9225.7575 -9225.7575
-Loop time of 0.0423682 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.042346 on 1 procs for 17 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1600
@@ -1927,18 +1927,18 @@ Step Temp PotEng c_pe Press v_press
1680 1761.3304 -2086.248 -2086.248 10880.336 -10880.336
1690 1689.572 -2081.2751 -2081.2751 11592.278 -11592.278
1700 1769.1659 -2086.1473 -2086.1473 11629.709 -11629.709
-Loop time of 0.303196 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.30213 on 1 procs for 100 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1769.1659 -2086.1473 -2086.1473 11629.709 -11629.709
1718 1769.1659 -2213.2989 -2213.2989 8761.7142 -8761.7142
-Loop time of 0.0429108 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0427301 on 1 procs for 18 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
@@ -1956,7 +1956,7 @@ Step Temp PotEng c_pe Press v_press
1780 1767.4706 -2078.4676 -2078.4676 12276.772 -12276.772
1790 1765.868 -2077.1675 -2077.1675 11512.287 -11512.287
1800 1803.381 -2078.3912 -2078.3912 10681.114 -10681.114
-Loop time of 0.304544 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.303599 on 1 procs for 100 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1965,9 +1965,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1803.381 -2078.3912 -2078.3912 10681.114 -10681.114
1819 1803.381 -2213.3199 -2213.3199 8998.5984 -8998.5984
-Loop time of 0.0429358 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0427442 on 1 procs for 19 steps with 511 atoms
-97.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
@@ -1985,18 +1985,18 @@ Step Temp PotEng c_pe Press v_press
1880 1805.1991 -2073.0038 -2073.0038 12579.868 -12579.868
1890 1829.9331 -2074.6069 -2074.6069 11685.855 -11685.855
1900 1872.1318 -2077.4139 -2077.4139 11327.749 -11327.749
-Loop time of 0.304684 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.30328 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1872.1318 -2077.4139 -2077.4139 11327.749 -11327.749
1920 1872.1318 -2213.3072 -2213.3072 9472.1565 -9472.1565
-Loop time of 0.0451651 on 1 procs for 20 steps with 511 atoms
+Loop time of 0.0449181 on 1 procs for 20 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
@@ -2014,7 +2014,7 @@ Step Temp PotEng c_pe Press v_press
1980 1826.9862 -2076.7829 -2076.7829 13657.369 -13657.369
1990 1902.6219 -2082.2103 -2082.2103 14063.782 -14063.782
2000 1966.4041 -2087.0031 -2087.0031 13804.311 -13804.311
-Loop time of 0.306055 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.304998 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -2023,9 +2023,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1966.4041 -2087.0031 -2087.0031 13804.311 -13804.311
2018 1966.4041 -2213.3071 -2213.3071 10119.291 -10119.291
-Loop time of 0.0426681 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0424519 on 1 procs for 18 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2041,18 +2041,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1746.9752 -2080.1126 -2080.1126 12942.732 -12942.732
-Loop time of 0.029808 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029676 on 1 procs for 10 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1746.9752 -2080.1126 -2080.1126 12942.732 -12942.732
2033 1746.9752 -2213.2919 -2213.2919 8605.2531 -8605.2531
-Loop time of 0.0543211 on 1 procs for 23 steps with 511 atoms
+Loop time of 0.054208 on 1 procs for 23 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
@@ -2061,18 +2061,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2080.1126 -2080.1126 13306.91 -13306.91
2020 1788.0843 -2079.8523 -2079.8523 12918.122 -12918.122
-Loop time of 0.030081 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029942 on 1 procs for 10 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1788.0843 -2079.8523 -2079.8523 12918.122 -12918.122
2037 1788.0843 -2213.3097 -2213.3097 8895.8223 -8895.8223
-Loop time of 0.0402141 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0402799 on 1 procs for 17 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
@@ -2081,18 +2081,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2079.8523 -2079.8523 12999.96 -12999.96
2030 1766.8371 -2078.1414 -2078.1414 12802.68 -12802.68
-Loop time of 0.03056 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0304358 on 1 procs for 10 steps with 511 atoms
-98.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1766.8371 -2078.1414 -2078.1414 12802.68 -12802.68
2047 1766.8371 -2213.3131 -2213.3131 8748.0798 -8748.0798
-Loop time of 0.0399401 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0398581 on 1 procs for 17 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
@@ -2101,18 +2101,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2078.1414 -2078.1414 13030.445 -13030.445
2040 1731.2732 -2073.9982 -2073.9982 12883.354 -12883.354
-Loop time of 0.0309641 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0308568 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+97.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1731.2732 -2073.9982 -2073.9982 12883.354 -12883.354
2058 1731.2732 -2213.3122 -2213.3122 8516.5899 -8516.5899
-Loop time of 0.041563 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0415149 on 1 procs for 18 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -2121,18 +2121,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2073.9982 -2073.9982 13355.375 -13355.375
2050 1882.6931 -2079.8309 -2079.8309 13370.759 -13370.759
-Loop time of 0.0304959 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303671 on 1 procs for 10 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+95.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1882.6931 -2079.8309 -2079.8309 13370.759 -13370.759
2070 1882.6931 -2213.3038 -2213.3038 9546.2812 -9546.2812
-Loop time of 0.0455589 on 1 procs for 20 steps with 511 atoms
+Loop time of 0.0454619 on 1 procs for 20 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -2141,18 +2141,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2073.9982 -2073.9982 13355.375 -13355.375
2050 1873.0586 -2079.2452 -2079.2452 13194.201 -13194.201
-Loop time of 0.030308 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0301619 on 1 procs for 10 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1873.0586 -2079.2452 -2079.2452 13194.201 -13194.201
2068 1873.0586 -2213.3105 -2213.3105 9479.1571 -9479.1571
-Loop time of 0.042578 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042208 on 1 procs for 18 steps with 511 atoms
-96.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
@@ -2161,18 +2161,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2079.2452 -2079.2452 12692.43 -12692.43
2060 1839.3366 -2082.2941 -2082.2941 13500.509 -13500.509
-Loop time of 0.0300212 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029737 on 1 procs for 10 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+97.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1839.3366 -2082.2941 -2082.2941 13500.509 -13500.509
2078 1839.3366 -2213.3091 -2213.3091 9244.5653 -9244.5653
-Loop time of 0.0425031 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0422058 on 1 procs for 18 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2060
@@ -2181,18 +2181,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2082.2941 -2082.2941 13230.343 -13230.343
2070 1812.0102 -2083.5507 -2083.5507 12608.142 -12608.142
-Loop time of 0.0303531 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030041 on 1 procs for 10 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1812.0102 -2083.5507 -2083.5507 12608.142 -12608.142
2087 1812.0102 -2213.3012 -2213.3012 9057.8505 -9057.8505
-Loop time of 0.0408471 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040554 on 1 procs for 17 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
@@ -2201,18 +2201,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2083.5507 -2083.5507 12525.655 -12525.655
2080 1786.8296 -2083.1364 -2083.1364 12637.816 -12637.816
-Loop time of 0.0305159 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302081 on 1 procs for 10 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+102.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1786.8296 -2083.1364 -2083.1364 12637.816 -12637.816
2097 1786.8296 -2213.3074 -2213.3074 8885.1611 -8885.1611
-Loop time of 0.040236 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040024 on 1 procs for 17 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
@@ -2221,18 +2221,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2083.1364 -2083.1364 12728.272 -12728.272
2090 1814.9037 -2084.5568 -2084.5568 12946.336 -12946.336
-Loop time of 0.030055 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029815 on 1 procs for 10 steps with 511 atoms
-103.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1814.9037 -2084.5568 -2084.5568 12946.336 -12946.336
2110 1814.9037 -2213.2954 -2213.2954 9079.141 -9079.141
-Loop time of 0.0481119 on 1 procs for 20 steps with 511 atoms
+Loop time of 0.047776 on 1 procs for 20 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
@@ -2241,18 +2241,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2083.1364 -2083.1364 12728.272 -12728.272
2090 1807.3685 -2084.0342 -2084.0342 12519.024 -12519.024
-Loop time of 0.0295041 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0293188 on 1 procs for 10 steps with 511 atoms
-101.7% CPU use with 1 MPI tasks x no OpenMP threads
+102.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1807.3685 -2084.0342 -2084.0342 12519.024 -12519.024
2108 1807.3685 -2213.3124 -2213.3124 9031.6368 -9031.6368
-Loop time of 0.043226 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0431552 on 1 procs for 18 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
@@ -2261,18 +2261,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2084.0342 -2084.0342 12468.417 -12468.417
2100 1811.2907 -2085.1912 -2085.1912 12216.944 -12216.944
-Loop time of 0.0298989 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298321 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1811.2907 -2085.1912 -2085.1912 12216.944 -12216.944
2119 1811.2907 -2213.3011 -2213.3011 9054.5635 -9054.5635
-Loop time of 0.0457332 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0457549 on 1 procs for 19 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2290,18 +2290,18 @@ Step Temp PotEng c_pe Press v_press
2080 1770.4652 -2085.2112 -2085.2112 12487.005 -12487.005
2090 1780.0577 -2085.9973 -2085.9973 11957.188 -11957.188
2100 1762.0263 -2084.9344 -2084.9344 11720.251 -11720.251
-Loop time of 0.303736 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.30276 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1762.0263 -2084.9344 -2084.9344 11720.251 -11720.251
2117 1762.0263 -2213.3066 -2213.3066 8720.0208 -8720.0208
-Loop time of 0.040482 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0403042 on 1 procs for 17 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
@@ -2311,27 +2311,27 @@ Step Temp PotEng c_pe Press v_press
2100 1762.0263 -2082.5424 -2082.5424 12878.335 -12878.335
PRD done
-Loop time of 13.9182 on 1 procs for 17 steps with 511 atoms
+Loop time of 13.6702 on 1 procs for 17 steps with 511 atoms
102.1% CPU use with 1 MPI tasks x no OpenMP threads
PRD stats:
- Dephase time (%) = 2.35925 (16.9508)
- Dynamics time (%) = 6.08809 (43.7419)
- Quench time (%) = 4.12012 (29.6024)
- Comm time (%) = 0.467442 (3.35849)
+ Dephase time (%) = 2.34775 (17.1743)
+ Dynamics time (%) = 6.07127 (44.4125)
+ Quench time (%) = 4.10874 (30.0562)
+ Comm time (%) = 0.264461 (1.93458)
Output time (%) = 0 (0)
- Other time (%) = 1.40615 (10.103)
+ Other time (%) = 1.19839 (8.76647)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 12.225 | 12.225 | 12.225 | 0.0 | 87.83
-Neigh | 0.19423 | 0.19423 | 0.19423 | 0.0 | 1.40
-Comm | 0.037946 | 0.037946 | 0.037946 | 0.0 | 0.27
-Output | 0.015567 | 0.015567 | 0.015567 | 0.0 | 0.11
-Modify | 0.039347 | 0.039347 | 0.039347 | 0.0 | 0.28
-Other | | 1.406 | | | 10.10
+Pair | 12.182 | 12.182 | 12.182 | 0.0 | 89.11
+Neigh | 0.19607 | 0.19607 | 0.19607 | 0.0 | 1.43
+Comm | 0.038252 | 0.038252 | 0.038252 | 0.0 | 0.28
+Output | 0.015841 | 0.015841 | 0.015841 | 0.0 | 0.12
+Modify | 0.039491 | 0.039491 | 0.039491 | 0.0 | 0.29
+Other | | 1.198 | | | 8.77
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2346,4 +2346,4 @@ Total # of neighbors = 13454
Ave neighs/atom = 26.3288
Neighbor list builds = 98
Dangerous builds = 0
-Total wall time: 0:00:14
+Total wall time: 0:00:13
diff --git a/examples/prd/screen.29Sep16.prd.g++.4.3 b/examples/prd/screen.5Oct16.prd.g++.4.3
similarity index 84%
rename from examples/prd/screen.29Sep16.prd.g++.4.3
rename to examples/prd/screen.5Oct16.prd.g++.4.3
index 84b5fef2bf750548874aa47f97efbec00115f385..a77e69005745cc3cbbf823a305fc2a8046ac6264 100644
--- a/examples/prd/screen.29Sep16.prd.g++.4.3
+++ b/examples/prd/screen.5Oct16.prd.g++.4.3
@@ -1,4 +1,4 @@
-LAMMPS (28 Sep 2016)
+LAMMPS (5 Oct 2016)
Processor partition = 3
Lattice spacing in x,y,z = 5.431 5.431 5.431
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
@@ -32,20 +32,20 @@ Step Temp E_pair E_mol TotEng Press
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
-Loop time of 0.259007 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.259198 on 1 procs for 100 steps with 511 atoms
-Performance: 33.358 ns/day, 0.719 hours/ns, 386.090 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 33.334 ns/day, 0.720 hours/ns, 385.806 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.25499 | 0.25499 | 0.25499 | 0.0 | 98.45
-Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.61
+Pair | 0.25517 | 0.25517 | 0.25517 | 0.0 | 98.45
+Neigh | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.61
Comm | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.24
-Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03
-Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.55
-Other | | 0.0002978 | | | 0.11
+Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03
+Modify | 0.0014646 | 0.0014646 | 0.0014646 | 0.0 | 0.57
+Other | | 0.0002859 | | | 0.11
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -75,9 +75,9 @@ Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
-Loop time of 0.0326712 on 1 procs for 14 steps with 511 atoms
+Loop time of 0.0328441 on 1 procs for 14 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -93,9 +93,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085
-Loop time of 0.026798 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.026937 on 1 procs for 10 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+96.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -103,9 +103,9 @@ Step Temp PotEng c_pe Press v_press
110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085
120 1494.6273 -2211.3899 -2211.3899 10262.192 -10262.192
125 1494.6273 -2211.6349 -2211.6349 10230.997 -10230.997
-Loop time of 0.0335329 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.033855 on 1 procs for 15 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+97.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
@@ -114,9 +114,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2129.2503 -2129.2503 19385.406 -19385.406
120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081
-Loop time of 0.02773 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0278389 on 1 procs for 10 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+97.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -124,9 +124,9 @@ Step Temp PotEng c_pe Press v_press
120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081
130 1695.1011 -2211.3599 -2211.3599 11635.772 -11635.772
135 1695.1011 -2211.6332 -2211.6332 11602.572 -11602.572
-Loop time of 0.034811 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.0352712 on 1 procs for 15 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+102.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
@@ -135,9 +135,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2119.9674 -2119.9674 20110.534 -20110.534
130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195
-Loop time of 0.028609 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0287979 on 1 procs for 10 steps with 511 atoms
-97.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -145,9 +145,9 @@ Step Temp PotEng c_pe Press v_press
130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195
140 1719.7087 -2211.3021 -2211.3021 11804.192 -11804.192
146 1719.7087 -2211.6429 -2211.6429 11774.448 -11774.448
-Loop time of 0.0376649 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.038269 on 1 procs for 16 steps with 511 atoms
-98.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
@@ -156,9 +156,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2112.603 -2112.603 19926.642 -19926.642
140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695
-Loop time of 0.028976 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029135 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -166,9 +166,9 @@ Step Temp PotEng c_pe Press v_press
140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695
150 1792.4441 -2211.2967 -2211.2967 12299.577 -12299.577
156 1792.4441 -2211.6429 -2211.6429 12274.873 -12274.873
-Loop time of 0.0375509 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.038065 on 1 procs for 16 steps with 511 atoms
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
@@ -177,9 +177,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2110.213 -2110.213 20210.589 -20210.589
150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418
-Loop time of 0.0294502 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029659 on 1 procs for 10 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -187,9 +187,9 @@ Step Temp PotEng c_pe Press v_press
150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418
160 1826.0947 -2211.3065 -2211.3065 12514.257 -12514.257
165 1826.0947 -2211.6316 -2211.6316 12513.643 -12513.643
-Loop time of 0.032774 on 1 procs for 15 steps with 511 atoms
+Loop time of 0.033241 on 1 procs for 15 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 150
@@ -198,9 +198,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2110.1993 -2110.1993 19639.197 -19639.197
160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513
-Loop time of 0.029175 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029356 on 1 procs for 10 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+102.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -208,9 +208,9 @@ Step Temp PotEng c_pe Press v_press
160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513
170 1706.8822 -2211.191 -2211.191 11685.981 -11685.981
176 1706.8822 -2211.6404 -2211.6404 11693.559 -11693.559
-Loop time of 0.036041 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0365469 on 1 procs for 16 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -219,9 +219,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2102.4671 -2102.4671 19921.052 -19921.052
170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833
-Loop time of 0.0295811 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298061 on 1 procs for 10 steps with 511 atoms
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+97.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -229,9 +229,9 @@ Step Temp PotEng c_pe Press v_press
170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833
180 1889.4296 -2211.2394 -2211.2394 12925.336 -12925.336
186 1889.4296 -2211.6413 -2211.6413 12949.766 -12949.766
-Loop time of 0.0359051 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0363731 on 1 procs for 16 steps with 511 atoms
-97.5% CPU use with 1 MPI tasks x no OpenMP threads
+96.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -240,9 +240,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2106.7949 -2106.7949 18504.624 -18504.624
180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733
-Loop time of 0.0298791 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030057 on 1 procs for 10 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -250,9 +250,9 @@ Step Temp PotEng c_pe Press v_press
180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733
190 1725.9652 -2211.2004 -2211.2004 11805.486 -11805.486
196 1725.9652 -2211.6408 -2211.6408 11828.396 -11828.396
-Loop time of 0.0363779 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.036917 on 1 procs for 16 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -261,9 +261,9 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2100.5113 -2100.5113 18420.209 -18420.209
190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331
-Loop time of 0.0298359 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030005 on 1 procs for 10 steps with 511 atoms
-97.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
@@ -271,9 +271,9 @@ Step Temp PotEng c_pe Press v_press
190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331
200 1725.0922 -2211.2378 -2211.2378 11786.155 -11786.155
206 1725.0922 -2211.6394 -2211.6394 11823.08 -11823.08
-Loop time of 0.0358901 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0363739 on 1 procs for 16 steps with 511 atoms
-97.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
@@ -282,18 +282,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2094.1893 -2094.1893 18349.803 -18349.803
200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547
-Loop time of 0.029628 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297811 on 1 procs for 10 steps with 511 atoms
-97.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547
216 1797.161 -2211.7709 -2211.7709 10646.98 -10646.98
-Loop time of 0.0357242 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0361321 on 1 procs for 16 steps with 511 atoms
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
@@ -302,18 +302,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2094.1893 -2094.1893 18349.803 -18349.803
200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
-Loop time of 0.030122 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303349 on 1 procs for 10 steps with 511 atoms
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+102.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
216 1871.1596 -2211.6385 -2211.6385 12829.989 -12829.989
-Loop time of 0.0373039 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0377989 on 1 procs for 16 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -331,18 +331,18 @@ Step Temp PotEng c_pe Press v_press
180 1838.9422 -2085.2173 -2085.2173 14160.597 -14160.597
190 1895.3068 -2087.3776 -2087.3776 15006.983 -15006.983
200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716
-Loop time of 0.305952 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.309388 on 1 procs for 100 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716
217 1840.631 -2213.3071 -2213.3071 9258.7703 -9258.7703
-Loop time of 0.040473 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0410879 on 1 procs for 17 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
@@ -360,18 +360,18 @@ Step Temp PotEng c_pe Press v_press
280 1853.1898 -2076.5438 -2076.5438 14148.641 -14148.641
290 1876.144 -2077.0979 -2077.0979 15189.755 -15189.755
300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131
-Loop time of 0.304201 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.307566 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131
316 1957.6737 -2213.3047 -2213.3047 10059.357 -10059.357
-Loop time of 0.0374329 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0376492 on 1 procs for 16 steps with 511 atoms
-101.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
@@ -389,18 +389,18 @@ Step Temp PotEng c_pe Press v_press
380 1834.0259 -2069.2229 -2069.2229 13804.939 -13804.939
390 1941.5258 -2076.7816 -2076.7816 16553.893 -16553.893
400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283
-Loop time of 0.304975 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.310733 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283
417 2276.4068 -2213.3141 -2213.3141 12251.357 -12251.357
-Loop time of 0.0404279 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0410321 on 1 procs for 17 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+102.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -416,18 +416,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1758.9073 -2080.0553 -2080.0553 14791.898 -14791.898
-Loop time of 0.029846 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030282 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+102.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
410 1758.9073 -2080.0553 -2080.0553 14791.898 -14791.898
427 1758.9073 -2213.3038 -2213.3038 8693.6551 -8693.6551
-Loop time of 0.040437 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040976 on 1 procs for 17 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
@@ -436,18 +436,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2080.0553 -2080.0553 15074.125 -15074.125
420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369
-Loop time of 0.0294728 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296531 on 1 procs for 10 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369
437 1805.0863 -2213.3043 -2213.3043 9007.7065 -9007.7065
-Loop time of 0.0405772 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.04108 on 1 procs for 17 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
@@ -456,18 +456,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2081.2638 -2081.2638 14042.436 -14042.436
430 1864.0387 -2086.3826 -2086.3826 13172.422 -13172.422
-Loop time of 0.0294609 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029624 on 1 procs for 10 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
430 1864.0387 -2086.3826 -2086.3826 13172.422 -13172.422
447 1864.0387 -2213.3027 -2213.3027 9415.0318 -9415.0318
-Loop time of 0.0397961 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0403378 on 1 procs for 17 steps with 511 atoms
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 430
@@ -476,18 +476,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2086.3826 -2086.3826 12732.6 -12732.6
440 1811.2834 -2088.021 -2088.021 12272.314 -12272.314
-Loop time of 0.0294378 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0295799 on 1 procs for 10 steps with 511 atoms
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
440 1811.2834 -2088.021 -2088.021 12272.314 -12272.314
457 1811.2834 -2213.3033 -2213.3033 9052.9429 -9052.9429
-Loop time of 0.0402961 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040875 on 1 procs for 17 steps with 511 atoms
-101.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
@@ -496,18 +496,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2088.021 -2088.021 12194.819 -12194.819
450 1818.5868 -2090.1574 -2090.1574 12610.2 -12610.2
-Loop time of 0.029784 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300431 on 1 procs for 10 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
450 1818.5868 -2090.1574 -2090.1574 12610.2 -12610.2
467 1818.5868 -2213.3087 -2213.3087 9108.4247 -9108.4247
-Loop time of 0.0402281 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040776 on 1 procs for 17 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
@@ -516,18 +516,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2090.1574 -2090.1574 12482.544 -12482.544
460 1808.6901 -2091.639 -2091.639 12763.901 -12763.901
-Loop time of 0.0294659 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029634 on 1 procs for 10 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
460 1808.6901 -2091.639 -2091.639 12763.901 -12763.901
477 1808.6901 -2213.3106 -2213.3106 9036.7014 -9036.7014
-Loop time of 0.041297 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0418189 on 1 procs for 17 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
@@ -536,18 +536,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2091.639 -2091.639 12704.217 -12704.217
470 1790.8994 -2091.9526 -2091.9526 13063.705 -13063.705
-Loop time of 0.0297101 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029897 on 1 procs for 10 steps with 511 atoms
-97.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
470 1790.8994 -2091.9526 -2091.9526 13063.705 -13063.705
487 1790.8994 -2213.3084 -2213.3084 8913.5383 -8913.5383
-Loop time of 0.0398121 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0403051 on 1 procs for 17 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
@@ -556,18 +556,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2091.9526 -2091.9526 13126.209 -13126.209
480 1696.5225 -2085.9575 -2085.9575 12900.678 -12900.678
-Loop time of 0.0294662 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0295858 on 1 procs for 10 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
480 1696.5225 -2085.9575 -2085.9575 12900.678 -12900.678
496 1696.5225 -2213.2958 -2213.2958 8267.2037 -8267.2037
-Loop time of 0.036803 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.037255 on 1 procs for 16 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 480
@@ -576,18 +576,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2085.9575 -2085.9575 13611.369 -13611.369
490 1791.4031 -2086.194 -2086.194 12692.074 -12692.074
-Loop time of 0.029475 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296381 on 1 procs for 10 steps with 511 atoms
-101.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
490 1791.4031 -2086.194 -2086.194 12692.074 -12692.074
506 1791.4031 -2213.2998 -2213.2998 8921.5437 -8921.5437
-Loop time of 0.0371771 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0375679 on 1 procs for 16 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
@@ -596,18 +596,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2086.194 -2086.194 12751.118 -12751.118
500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
-Loop time of 0.029568 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297251 on 1 procs for 10 steps with 511 atoms
-98.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
516 1887.0037 -2213.3023 -2213.3023 9576.2226 -9576.2226
-Loop time of 0.039125 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.039649 on 1 procs for 16 steps with 511 atoms
-102.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -625,7 +625,7 @@ Step Temp PotEng c_pe Press v_press
480 1762.791 -2088.7644 -2088.7644 11924.277 -11924.277
490 1769.3646 -2089.4768 -2089.4768 12383.777 -12383.777
500 1796.2024 -2091.5066 -2091.5066 12434.923 -12434.923
-Loop time of 0.300946 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.304953 on 1 procs for 100 steps with 511 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -634,9 +634,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
500 1796.2024 -2091.5066 -2091.5066 12434.923 -12434.923
517 1796.2024 -2213.314 -2213.314 8954.204 -8954.204
-Loop time of 0.040462 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040998 on 1 procs for 17 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
@@ -654,18 +654,18 @@ Step Temp PotEng c_pe Press v_press
580 1732.0768 -2084.6394 -2084.6394 12053.325 -12053.325
590 1839.7213 -2091.1499 -2091.1499 13040.925 -13040.925
600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
-Loop time of 0.30318 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.308968 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
616 1869.5697 -2213.2971 -2213.2971 9455.0761 -9455.0761
-Loop time of 0.038897 on 1 procs for 16 steps with 511 atoms
+Loop time of 0.0394621 on 1 procs for 16 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -681,18 +681,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1799.8237 -2085.281 -2085.281 13603.763 -13603.763
-Loop time of 0.0291979 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0294909 on 1 procs for 10 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
610 1799.8237 -2085.281 -2085.281 13603.763 -13603.763
627 1799.8237 -2213.2987 -2213.2987 8978.9139 -8978.9139
-Loop time of 0.0427098 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0433931 on 1 procs for 17 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
@@ -701,18 +701,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2085.281 -2085.281 13604.973 -13604.973
620 1906.3995 -2091.8063 -2091.8063 13740.414 -13740.414
-Loop time of 0.0288529 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029037 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
620 1906.3995 -2091.8063 -2091.8063 13740.414 -13740.414
637 1906.3995 -2213.3008 -2213.3008 9708.7879 -9708.7879
-Loop time of 0.0415099 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0421491 on 1 procs for 17 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
@@ -721,18 +721,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2091.8063 -2091.8063 13009.655 -13009.655
630 1779.7062 -2090.0279 -2090.0279 11941.646 -11941.646
-Loop time of 0.0292521 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0294659 on 1 procs for 10 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
630 1779.7062 -2090.0279 -2090.0279 11941.646 -11941.646
647 1779.7062 -2213.2977 -2213.2977 8840.1839 -8840.1839
-Loop time of 0.0403919 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0409892 on 1 procs for 17 steps with 511 atoms
-101.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
@@ -741,18 +741,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2090.0279 -2090.0279 12081.025 -12081.025
640 1829.6769 -2091.557 -2091.557 12826.911 -12826.911
-Loop time of 0.0295861 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298622 on 1 procs for 10 steps with 511 atoms
-101.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
640 1829.6769 -2091.557 -2091.557 12826.911 -12826.911
657 1829.6769 -2213.3048 -2213.3048 9180.9045 -9180.9045
-Loop time of 0.0394111 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040225 on 1 procs for 17 steps with 511 atoms
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
@@ -761,18 +761,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2091.557 -2091.557 12623.088 -12623.088
650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381
-Loop time of 0.0290802 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029469 on 1 procs for 10 steps with 511 atoms
-103.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381
668 1743.4633 -2213.3125 -2213.3125 8590.2464 -8590.2464
-Loop time of 0.0415869 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042444 on 1 procs for 18 steps with 511 atoms
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
@@ -781,18 +781,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2087.41 -2087.41 13586.679 -13586.679
660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133
-Loop time of 0.029424 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298362 on 1 procs for 10 steps with 511 atoms
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133
677 1807.7066 -2213.299 -2213.299 9035.3853 -9035.3853
-Loop time of 0.0393779 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0402658 on 1 procs for 17 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 660
@@ -801,18 +801,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2087.483 -2087.483 12581.203 -12581.203
670 1782.6288 -2085.8976 -2085.8976 11803.713 -11803.713
-Loop time of 0.029876 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303009 on 1 procs for 10 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
670 1782.6288 -2085.8976 -2085.8976 11803.713 -11803.713
687 1782.6288 -2213.3057 -2213.3057 8859.6858 -8859.6858
-Loop time of 0.0396149 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0402329 on 1 procs for 17 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
@@ -821,18 +821,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2085.8976 -2085.8976 11923.02 -11923.02
680 1750.5482 -2082.1704 -2082.1704 12415.164 -12415.164
-Loop time of 0.0301671 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303509 on 1 procs for 10 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
680 1750.5482 -2082.1704 -2082.1704 12415.164 -12415.164
697 1750.5482 -2213.2974 -2213.2974 8635.6458 -8635.6458
-Loop time of 0.040025 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040796 on 1 procs for 17 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
@@ -841,18 +841,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2082.1704 -2082.1704 12754.803 -12754.803
690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457
-Loop time of 0.029916 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303159 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457
707 1842.7186 -2213.3026 -2213.3026 9273.0651 -9273.0651
-Loop time of 0.04252 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0434239 on 1 procs for 17 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
@@ -861,16 +861,16 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2084.5008 -2084.5008 13304.063 -13304.063
700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
-Loop time of 0.029835 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302341 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
717 1845.5262 -2213.3071 -2213.3071 9292.3043 -9292.3043
-Loop time of 0.0420861 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0431011 on 1 procs for 17 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -890,18 +890,18 @@ Step Temp PotEng c_pe Press v_press
680 1738.4201 -2077.2973 -2077.2973 13096.81 -13096.81
690 1804.188 -2081.2681 -2081.2681 13080.593 -13080.593
700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997
-Loop time of 0.302548 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.308282 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997
718 1826.1805 -2213.313 -2213.313 9157.1032 -9157.1032
-Loop time of 0.040936 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.041548 on 1 procs for 18 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
@@ -919,18 +919,18 @@ Step Temp PotEng c_pe Press v_press
780 1760.316 -2076.6103 -2076.6103 12452.682 -12452.682
790 1751.5889 -2076.0594 -2076.0594 11666.796 -11666.796
800 1746.8598 -2075.7036 -2075.7036 11844.159 -11844.159
-Loop time of 0.303918 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.308957 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
800 1746.8598 -2075.7036 -2075.7036 11844.159 -11844.159
819 1746.8598 -2213.3104 -2213.3104 8611.661 -8611.661
-Loop time of 0.0448239 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0454068 on 1 procs for 19 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
@@ -948,18 +948,18 @@ Step Temp PotEng c_pe Press v_press
880 1644.5413 -2075.3267 -2075.3267 11039.021 -11039.021
890 1677.6231 -2077.3399 -2077.3399 10152.151 -10152.151
900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851
-Loop time of 0.30243 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.30814 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851
918 1765.7104 -2213.3053 -2213.3053 8742.65 -8742.65
-Loop time of 0.041429 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0415871 on 1 procs for 18 steps with 511 atoms
-101.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -975,18 +975,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1858.0747 -2082.0116 -2082.0116 12692.901 -12692.901
-Loop time of 0.02982 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029937 on 1 procs for 10 steps with 511 atoms
-100.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
910 1858.0747 -2082.0116 -2082.0116 12692.901 -12692.901
928 1858.0747 -2213.3113 -2213.3113 9375.3419 -9375.3419
-Loop time of 0.041616 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.04212 on 1 procs for 18 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
@@ -995,18 +995,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2082.0116 -2082.0116 12294.04 -12294.04
920 1868.0697 -2086.1433 -2086.1433 12868.759 -12868.759
-Loop time of 0.0300789 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302 on 1 procs for 10 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
920 1868.0697 -2086.1433 -2086.1433 12868.759 -12868.759
938 1868.0697 -2213.3127 -2213.3127 9449.1082 -9449.1082
-Loop time of 0.0413201 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0416861 on 1 procs for 18 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
@@ -1015,18 +1015,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2086.1433 -2086.1433 12401.251 -12401.251
930 1824.3517 -2087.4355 -2087.4355 12559.463 -12559.463
-Loop time of 0.0295901 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297081 on 1 procs for 10 steps with 511 atoms
-101.4% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
930 1824.3517 -2087.4355 -2087.4355 12559.463 -12559.463
947 1824.3517 -2213.3069 -2213.3069 9147.3767 -9147.3767
-Loop time of 0.038573 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039006 on 1 procs for 17 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 930
@@ -1035,18 +1035,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2087.4355 -2087.4355 12392.215 -12392.215
940 1774.4714 -2085.4371 -2085.4371 12982.833 -12982.833
-Loop time of 0.0297821 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029896 on 1 procs for 10 steps with 511 atoms
-100.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
940 1774.4714 -2085.4371 -2085.4371 12982.833 -12982.833
957 1774.4714 -2213.3003 -2213.3003 8802.6153 -8802.6153
-Loop time of 0.03793 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.038305 on 1 procs for 17 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
@@ -1055,18 +1055,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2085.4371 -2085.4371 13158.165 -13158.165
950 1836.8868 -2087.5318 -2087.5318 12586.713 -12586.713
-Loop time of 0.0299962 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030117 on 1 procs for 10 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
950 1836.8868 -2087.5318 -2087.5318 12586.713 -12586.713
968 1836.8868 -2213.3136 -2213.3136 9228.4341 -9228.4341
-Loop time of 0.040817 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0411792 on 1 procs for 18 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
@@ -1075,18 +1075,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2087.5318 -2087.5318 12333.372 -12333.372
960 1809.7159 -2087.8455 -2087.8455 11910.251 -11910.251
-Loop time of 0.02986 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0299969 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
960 1809.7159 -2087.8455 -2087.8455 11910.251 -11910.251
977 1809.7159 -2213.3101 -2213.3101 9047.3044 -9047.3044
-Loop time of 0.0394261 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0398338 on 1 procs for 17 steps with 511 atoms
-101.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
@@ -1095,18 +1095,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2087.8455 -2087.8455 11843.521 -11843.521
970 1772.607 -2085.7056 -2085.7056 11630.436 -11630.436
-Loop time of 0.029902 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030247 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
970 1772.607 -2085.7056 -2085.7056 11630.436 -11630.436
987 1772.607 -2213.3014 -2213.3014 8793.0459 -8793.0459
-Loop time of 0.0386651 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0394731 on 1 procs for 17 steps with 511 atoms
-100.9% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
@@ -1115,18 +1115,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2085.7056 -2085.7056 11818.573 -11818.573
980 1864.1659 -2089.5888 -2089.5888 11678.315 -11678.315
-Loop time of 0.03001 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030405 on 1 procs for 10 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
980 1864.1659 -2089.5888 -2089.5888 11678.315 -11678.315
998 1864.1659 -2213.3132 -2213.3132 9417.9403 -9417.9403
-Loop time of 0.0418279 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042686 on 1 procs for 18 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
@@ -1135,18 +1135,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2089.5888 -2089.5888 11237.62 -11237.62
990 1748.382 -2085.8484 -2085.8484 11099.356 -11099.356
-Loop time of 0.0299761 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0304248 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+101.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
990 1748.382 -2085.8484 -2085.8484 11099.356 -11099.356
1008 1748.382 -2213.3108 -2213.3108 8623.1906 -8623.1906
-Loop time of 0.0405629 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0413389 on 1 procs for 18 steps with 511 atoms
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
@@ -1155,18 +1155,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2085.8484 -2085.8484 11453.872 -11453.872
1000 1796.6038 -2085.25 -2085.25 11496.716 -11496.716
-Loop time of 0.0296619 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300431 on 1 procs for 10 steps with 511 atoms
-97.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1796.6038 -2085.25 -2085.25 11496.716 -11496.716
1018 1796.6038 -2213.3039 -2213.3039 8953.0204 -8953.0204
-Loop time of 0.0400882 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.040628 on 1 procs for 18 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1184,7 +1184,7 @@ Step Temp PotEng c_pe Press v_press
980 1773.4979 -2079.136 -2079.136 12563.727 -12563.727
990 1831.7069 -2082.0403 -2082.0403 12869.987 -12869.987
1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
-Loop time of 0.305741 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.311766 on 1 procs for 100 steps with 511 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1193,9 +1193,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
1017 1882.6735 -2213.3149 -2213.3149 9546.4879 -9546.4879
-Loop time of 0.041218 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041749 on 1 procs for 17 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
@@ -1213,7 +1213,7 @@ Step Temp PotEng c_pe Press v_press
1080 1783.5932 -2073.6699 -2073.6699 13412.567 -13412.567
1090 1845.2786 -2077.4357 -2077.4357 12588.732 -12588.732
1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
-Loop time of 0.30363 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.311538 on 1 procs for 100 steps with 511 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1222,9 +1222,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
1118 1849.7687 -2213.3048 -2213.3048 9315.5309 -9315.5309
-Loop time of 0.043848 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.045233 on 1 procs for 18 steps with 511 atoms
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1240,18 +1240,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1824.6131 -2078.8292 -2078.8292 12410.044 -12410.044
-Loop time of 0.0299592 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.03088 on 1 procs for 10 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+97.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1824.6131 -2078.8292 -2078.8292 12410.044 -12410.044
1129 1824.6131 -2213.3128 -2213.3128 9150.1514 -9150.1514
-Loop time of 0.0464182 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.048182 on 1 procs for 19 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
@@ -1260,18 +1260,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2078.8292 -2078.8292 12241 -12241
1120 1756.7324 -2075.7335 -2075.7335 12650.16 -12650.16
-Loop time of 0.030226 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0311391 on 1 procs for 10 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1756.7324 -2075.7335 -2075.7335 12650.16 -12650.16
1139 1756.7324 -2213.3126 -2213.3126 8683.0206 -8683.0206
-Loop time of 0.0463178 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0480959 on 1 procs for 19 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
@@ -1280,18 +1280,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2075.7335 -2075.7335 12947.325 -12947.325
1130 1776.3354 -2073.8606 -2073.8606 13569.058 -13569.058
-Loop time of 0.0302861 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.031235 on 1 procs for 10 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1776.3354 -2073.8606 -2073.8606 13569.058 -13569.058
1148 1776.3354 -2213.2995 -2213.2995 8810.002 -8810.002
-Loop time of 0.0435228 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0449851 on 1 procs for 18 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
@@ -1300,18 +1300,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2073.8606 -2073.8606 13731.588 -13731.588
1140 1935.7181 -2082.4891 -2082.4891 13498.265 -13498.265
-Loop time of 0.0298979 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030643 on 1 procs for 10 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1935.7181 -2082.4891 -2082.4891 13498.265 -13498.265
1157 1935.7181 -2213.2828 -2213.2828 9906.1205 -9906.1205
-Loop time of 0.040019 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.041333 on 1 procs for 17 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
@@ -1320,18 +1320,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2082.4891 -2082.4891 12566.144 -12566.144
1150 1771.3521 -2080.286 -2080.286 12494.764 -12494.764
-Loop time of 0.0294459 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302351 on 1 procs for 10 steps with 511 atoms
-101.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1771.3521 -2080.286 -2080.286 12494.764 -12494.764
1170 1771.3521 -2213.3219 -2213.3219 8779.1293 -8779.1293
-Loop time of 0.0457959 on 1 procs for 20 steps with 511 atoms
+Loop time of 0.0473409 on 1 procs for 20 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
@@ -1340,18 +1340,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2080.286 -2080.286 12691.52 -12691.52
1160 1805.6336 -2080.2654 -2080.2654 11923.522 -11923.522
-Loop time of 0.0300479 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030848 on 1 procs for 10 steps with 511 atoms
-96.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1805.6336 -2080.2654 -2080.2654 11923.522 -11923.522
1178 1805.6336 -2213.3022 -2213.3022 9014.9845 -9014.9845
-Loop time of 0.041219 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042552 on 1 procs for 18 steps with 511 atoms
-101.9% CPU use with 1 MPI tasks x no OpenMP threads
+101.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
@@ -1360,18 +1360,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2080.2654 -2080.2654 11884.83 -11884.83
1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502
-Loop time of 0.0301321 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0309279 on 1 procs for 10 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502
1189 1803.6244 -2213.3084 -2213.3084 9011.195 -9011.195
-Loop time of 0.0436311 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.045028 on 1 procs for 19 steps with 511 atoms
-100.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
@@ -1380,18 +1380,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2080.0286 -2080.0286 11646.61 -11646.61
1180 1766.9044 -2077.2773 -2077.2773 12578.51 -12578.51
-Loop time of 0.0304291 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0311491 on 1 procs for 10 steps with 511 atoms
-101.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1766.9044 -2077.2773 -2077.2773 12578.51 -12578.51
1200 1766.9044 -2213.3147 -2213.3147 8739.947 -8739.947
-Loop time of 0.044816 on 1 procs for 20 steps with 511 atoms
+Loop time of 0.0461819 on 1 procs for 20 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+101.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
@@ -1400,18 +1400,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2077.2773 -2077.2773 12805.813 -12805.813
1190 1807.2227 -2077.0372 -2077.0372 12632.364 -12632.364
-Loop time of 0.030014 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0307989 on 1 procs for 10 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1807.2227 -2077.0372 -2077.0372 12632.364 -12632.364
1209 1807.2227 -2213.3166 -2213.3166 9029.2067 -9029.2067
-Loop time of 0.0423288 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0438972 on 1 procs for 19 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
@@ -1420,18 +1420,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2077.0372 -2077.0372 12582.757 -12582.757
1200 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231
-Loop time of 0.0300651 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.03071 on 1 procs for 10 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+97.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231
1218 1831.2735 -2213.2823 -2213.2823 9190.3164 -9190.3164
-Loop time of 0.0399771 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0412638 on 1 procs for 18 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1449,18 +1449,18 @@ Step Temp PotEng c_pe Press v_press
1180 1877.4767 -2073.4734 -2073.4734 12484.463 -12484.463
1190 1914.3188 -2075.1181 -2075.1181 12920.788 -12920.788
1200 1843.3121 -2069.7488 -2069.7488 13933.354 -13933.354
-Loop time of 0.304605 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.314437 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1843.3121 -2069.7488 -2069.7488 13933.354 -13933.354
1217 1843.3121 -2213.3021 -2213.3021 9272.2033 -9272.2033
-Loop time of 0.0395489 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039465 on 1 procs for 17 steps with 511 atoms
-101.1% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
@@ -1478,18 +1478,18 @@ Step Temp PotEng c_pe Press v_press
1280 1797.9402 -2070.5212 -2070.5212 12623.591 -12623.591
1290 1941.7414 -2080.3918 -2080.3918 12442.126 -12442.126
1300 1910.6547 -2078.9516 -2078.9516 12986.829 -12986.829
-Loop time of 0.30902 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.311119 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1910.6547 -2078.9516 -2078.9516 12986.829 -12986.829
1317 1910.6547 -2213.3047 -2213.3047 9739.1475 -9739.1475
-Loop time of 0.039037 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039109 on 1 procs for 17 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1300
@@ -1507,18 +1507,18 @@ Step Temp PotEng c_pe Press v_press
1380 1710.1725 -2068.1063 -2068.1063 11239.386 -11239.386
1390 1858.265 -2078.4876 -2078.4876 12628.569 -12628.569
1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859
-Loop time of 0.305679 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.307371 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859
1417 2158.8248 -2213.3101 -2213.3101 11445.42 -11445.42
-Loop time of 0.0392349 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0391488 on 1 procs for 17 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1534,18 +1534,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1705.6898 -2068.0079 -2068.0079 12622.642 -12622.642
-Loop time of 0.0303359 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0305669 on 1 procs for 10 steps with 511 atoms
-102.2% CPU use with 1 MPI tasks x no OpenMP threads
+101.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1705.6898 -2068.0079 -2068.0079 12622.642 -12622.642
1428 1705.6898 -2213.316 -2213.316 8332.1707 -8332.1707
-Loop time of 0.0422051 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0422978 on 1 procs for 18 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1410
@@ -1554,18 +1554,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2068.0079 -2068.0079 13270.37 -13270.37
1420 1870.8513 -2073.2242 -2073.2242 11400.091 -11400.091
-Loop time of 0.0300429 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0300398 on 1 procs for 10 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1870.8513 -2073.2242 -2073.2242 11400.091 -11400.091
1437 1870.8513 -2213.2954 -2213.2954 9463.8708 -9463.8708
-Loop time of 0.04129 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0415261 on 1 procs for 17 steps with 511 atoms
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
@@ -1574,18 +1574,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2073.2242 -2073.2242 10913.48 -10913.48
1430 1727.6864 -2068.8973 -2068.8973 12023.196 -12023.196
-Loop time of 0.0305178 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303988 on 1 procs for 10 steps with 511 atoms
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
+102.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1727.6864 -2068.8973 -2068.8973 12023.196 -12023.196
1448 1727.6864 -2213.31 -2213.31 8480.0076 -8480.0076
-Loop time of 0.042094 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0421619 on 1 procs for 18 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
@@ -1594,18 +1594,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2068.8973 -2068.8973 12519.85 -12519.85
1440 1858.3909 -2073.1348 -2073.1348 12506.946 -12506.946
-Loop time of 0.0304291 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0302782 on 1 procs for 10 steps with 511 atoms
-101.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1858.3909 -2073.1348 -2073.1348 12506.946 -12506.946
1458 1858.3909 -2213.3151 -2213.3151 9377.9472 -9377.9472
-Loop time of 0.0412319 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.041301 on 1 procs for 18 steps with 511 atoms
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
@@ -1614,18 +1614,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2073.1348 -2073.1348 12105.913 -12105.913
1450 1796.5538 -2073.2652 -2073.2652 12792.511 -12792.511
-Loop time of 0.0296311 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0294681 on 1 procs for 10 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1796.5538 -2073.2652 -2073.2652 12792.511 -12792.511
1468 1796.5538 -2213.3121 -2213.3121 8952.939 -8952.939
-Loop time of 0.0432701 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0433099 on 1 procs for 18 steps with 511 atoms
-101.7% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
@@ -1634,18 +1634,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2073.2652 -2073.2652 12816.179 -12816.179
1460 1851.388 -2077.0076 -2077.0076 11453.588 -11453.588
-Loop time of 0.0299211 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297549 on 1 procs for 10 steps with 511 atoms
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1851.388 -2077.0076 -2077.0076 11453.588 -11453.588
1477 1851.388 -2213.3031 -2213.3031 9330.3807 -9330.3807
-Loop time of 0.0388832 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0388241 on 1 procs for 17 steps with 511 atoms
-97.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
@@ -1654,18 +1654,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2077.0076 -2077.0076 11100.652 -11100.652
1470 1815.9471 -2078.4295 -2078.4295 11034.558 -11034.558
-Loop time of 0.0296869 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296021 on 1 procs for 10 steps with 511 atoms
-101.0% CPU use with 1 MPI tasks x no OpenMP threads
+101.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1815.9471 -2078.4295 -2078.4295 11034.558 -11034.558
1488 1815.9471 -2213.3041 -2213.3041 9087.1166 -9087.1166
-Loop time of 0.042115 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042253 on 1 procs for 18 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
@@ -1674,18 +1674,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2078.4295 -2078.4295 10925.032 -10925.032
1480 1754.7094 -2075.7674 -2075.7674 11282.704 -11282.704
-Loop time of 0.0300992 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0299861 on 1 procs for 10 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1754.7094 -2075.7674 -2075.7674 11282.704 -11282.704
1498 1754.7094 -2213.313 -2213.313 8666.5397 -8666.5397
-Loop time of 0.041394 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0414801 on 1 procs for 18 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+98.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
@@ -1694,18 +1694,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2075.7674 -2075.7674 11593.763 -11593.763
1490 1871.4508 -2080.8167 -2080.8167 11326.367 -11326.367
-Loop time of 0.0304661 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0303471 on 1 procs for 10 steps with 511 atoms
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+102.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1871.4508 -2080.8167 -2080.8167 11326.367 -11326.367
1507 1871.4508 -2213.3053 -2213.3053 9468.6298 -9468.6298
-Loop time of 0.0401812 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0401809 on 1 procs for 17 steps with 511 atoms
-102.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
@@ -1714,18 +1714,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2080.8167 -2080.8167 10835.638 -10835.638
1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
-Loop time of 0.0298429 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0296819 on 1 procs for 10 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+101.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
1518 1842.9314 -2213.3146 -2213.3146 9269.4229 -9269.4229
-Loop time of 0.0419621 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.042047 on 1 procs for 18 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1743,18 +1743,18 @@ Step Temp PotEng c_pe Press v_press
1480 1794.6833 -2084.2631 -2084.2631 12419.134 -12419.134
1490 1783.9308 -2084.0686 -2084.0686 12377.703 -12377.703
1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424
-Loop time of 0.301955 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.304805 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424
1518 1821.132 -2213.3143 -2213.3143 9124.8241 -9124.8241
-Loop time of 0.0416629 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0422909 on 1 procs for 18 steps with 511 atoms
-98.4% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
@@ -1772,18 +1772,18 @@ Step Temp PotEng c_pe Press v_press
1580 1660.5136 -2079.043 -2079.043 10940.08 -10940.08
1590 1751.6723 -2085.1527 -2085.1527 11107.182 -11107.182
1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947
-Loop time of 0.299632 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.304182 on 1 procs for 100 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947
1618 1788.286 -2213.3102 -2213.3102 8893.1734 -8893.1734
-Loop time of 0.0414069 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0416062 on 1 procs for 18 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1600
@@ -1801,18 +1801,18 @@ Step Temp PotEng c_pe Press v_press
1680 1682.4128 -2078.1023 -2078.1023 10662.786 -10662.786
1690 1769.9959 -2082.9231 -2082.9231 11573.098 -11573.098
1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2
-Loop time of 0.301336 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.306037 on 1 procs for 100 steps with 511 atoms
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2
1717 1804.1876 -2213.3109 -2213.3109 9007.418 -9007.418
-Loop time of 0.039794 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039979 on 1 procs for 17 steps with 511 atoms
-100.5% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
@@ -1830,18 +1830,18 @@ Step Temp PotEng c_pe Press v_press
1780 1761.2833 -2073.6493 -2073.6493 10208.171 -10208.171
1790 1813.5162 -2076.3801 -2076.3801 11469.244 -11469.244
1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012
-Loop time of 0.307613 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.310542 on 1 procs for 100 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012
1818 1845.1849 -2213.2978 -2213.2978 9271.5867 -9271.5867
-Loop time of 0.0408769 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.040736 on 1 procs for 18 steps with 511 atoms
-100.3% CPU use with 1 MPI tasks x no OpenMP threads
+98.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
@@ -1859,18 +1859,18 @@ Step Temp PotEng c_pe Press v_press
1880 1818.7496 -2074.7059 -2074.7059 11420.341 -11420.341
1890 1840.3332 -2076.3282 -2076.3282 11569.486 -11569.486
1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138
-Loop time of 0.30849 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.308625 on 1 procs for 100 steps with 511 atoms
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138
1919 1857.2869 -2213.3042 -2213.3042 9380.353 -9380.353
-Loop time of 0.0448241 on 1 procs for 19 steps with 511 atoms
+Loop time of 0.0447118 on 1 procs for 19 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
@@ -1888,18 +1888,18 @@ Step Temp PotEng c_pe Press v_press
1980 1862.3042 -2081.4078 -2081.4078 13053.204 -13053.204
1990 1889.9726 -2083.8641 -2083.8641 12502.607 -12502.607
2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
-Loop time of 0.303066 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.303484 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
2017 1865.4767 -2213.3059 -2213.3059 9425.9293 -9425.9293
-Loop time of 0.039561 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039345 on 1 procs for 17 steps with 511 atoms
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -1915,18 +1915,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1722.5252 -2078.6906 -2078.6906 12607.709 -12607.709
-Loop time of 0.029875 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0297391 on 1 procs for 10 steps with 511 atoms
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1722.5252 -2078.6906 -2078.6906 12607.709 -12607.709
2027 1722.5252 -2213.3096 -2213.3096 8447.7008 -8447.7008
-Loop time of 0.038384 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.038435 on 1 procs for 17 steps with 511 atoms
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
@@ -1935,18 +1935,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2078.6906 -2078.6906 13139.811 -13139.811
2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097
-Loop time of 0.0300682 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029922 on 1 procs for 10 steps with 511 atoms
-99.8% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097
2037 1778.6897 -2213.3137 -2213.3137 8832.7031 -8832.7031
-Loop time of 0.0400031 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.040138 on 1 procs for 17 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
@@ -1955,18 +1955,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2078.0533 -2078.0533 13376.458 -13376.458
2030 1926.9867 -2087.3007 -2087.3007 13295.42 -13295.42
-Loop time of 0.029984 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0298512 on 1 procs for 10 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1926.9867 -2087.3007 -2087.3007 13295.42 -13295.42
2047 1926.9867 -2213.316 -2213.316 9846.0854 -9846.0854
-Loop time of 0.038533 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0386791 on 1 procs for 17 steps with 511 atoms
-101.2% CPU use with 1 MPI tasks x no OpenMP threads
+98.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
@@ -1975,7 +1975,7 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2087.3007 -2087.3007 12423.268 -12423.268
2040 1827.5207 -2090.0697 -2090.0697 13180.521 -13180.521
-Loop time of 0.029299 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0292871 on 1 procs for 10 steps with 511 atoms
99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1984,9 +1984,9 @@ Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1827.5207 -2090.0697 -2090.0697 13180.521 -13180.521
2058 1827.5207 -2213.3206 -2213.3206 9164.0533 -9164.0533
-Loop time of 0.040117 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0401809 on 1 procs for 18 steps with 511 atoms
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -1995,18 +1995,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2090.0697 -2090.0697 12991.507 -12991.507
2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78
-Loop time of 0.0292549 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0291059 on 1 procs for 10 steps with 511 atoms
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+103.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78
2067 1770.7505 -2213.3117 -2213.3117 8775.654 -8775.654
-Loop time of 0.040432 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0405099 on 1 procs for 17 steps with 511 atoms
-101.4% CPU use with 1 MPI tasks x no OpenMP threads
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
@@ -2015,18 +2015,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2089.1561 -2089.1561 12900.668 -12900.668
2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854
-Loop time of 0.0293591 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0292962 on 1 procs for 10 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+102.4% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854
2078 1751.815 -2213.3118 -2213.3118 8644.1919 -8644.1919
-Loop time of 0.0429721 on 1 procs for 18 steps with 511 atoms
+Loop time of 0.0429819 on 1 procs for 18 steps with 511 atoms
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2060
@@ -2035,18 +2035,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2087.0165 -2087.0165 12391.791 -12391.791
2070 1899.0534 -2094.7284 -2094.7284 12511.81 -12511.81
-Loop time of 0.0294449 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.0291431 on 1 procs for 10 steps with 511 atoms
-98.5% CPU use with 1 MPI tasks x no OpenMP threads
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1899.0534 -2094.7284 -2094.7284 12511.81 -12511.81
2087 1899.0534 -2213.3144 -2213.3144 9653.3508 -9653.3508
-Loop time of 0.037884 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0377531 on 1 procs for 17 steps with 511 atoms
-97.7% CPU use with 1 MPI tasks x no OpenMP threads
+98.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
@@ -2055,18 +2055,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2094.7284 -2094.7284 11831.505 -11831.505
2080 1724.0162 -2090.9029 -2090.9029 12096.759 -12096.759
-Loop time of 0.029521 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029222 on 1 procs for 10 steps with 511 atoms
-98.2% CPU use with 1 MPI tasks x no OpenMP threads
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1724.0162 -2090.9029 -2090.9029 12096.759 -12096.759
2097 1724.0162 -2213.3144 -2213.3144 8450.47 -8450.47
-Loop time of 0.039784 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039619 on 1 procs for 17 steps with 511 atoms
-98.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.9% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
@@ -2075,18 +2075,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2090.9029 -2090.9029 12618.621 -12618.621
2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612
-Loop time of 0.030241 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.029947 on 1 procs for 10 steps with 511 atoms
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612
2107 1706.4586 -2213.3141 -2213.3141 8335.8386 -8335.8386
-Loop time of 0.0384779 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.038362 on 1 procs for 17 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
@@ -2095,18 +2095,18 @@ Memory usage per processor = 5.71082 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2085.8758 -2085.8758 11483.06 -11483.06
2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
-Loop time of 0.0305171 on 1 procs for 10 steps with 511 atoms
+Loop time of 0.030262 on 1 procs for 10 steps with 511 atoms
-101.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
2117 1809.3191 -2213.308 -2213.308 9036.331 -9036.331
-Loop time of 0.038449 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.0383742 on 1 procs for 17 steps with 511 atoms
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+101.6% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2124,18 +2124,18 @@ Step Temp PotEng c_pe Press v_press
2080 1867.9046 -2095.3388 -2095.3388 12327.805 -12327.805
2090 1804.5384 -2091.2394 -2091.2394 11625.544 -11625.544
2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
-Loop time of 0.301955 on 1 procs for 100 steps with 511 atoms
+Loop time of 0.302539 on 1 procs for 100 steps with 511 atoms
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83582 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
2117 1671.9424 -2213.3073 -2213.3073 8096.5834 -8096.5834
-Loop time of 0.0394731 on 1 procs for 17 steps with 511 atoms
+Loop time of 0.039269 on 1 procs for 17 steps with 511 atoms
-101.3% CPU use with 1 MPI tasks x no OpenMP threads
+96.8% CPU use with 1 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
@@ -2145,27 +2145,27 @@ Step Temp PotEng c_pe Press v_press
2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
PRD done
-Loop time of 13.9182 on 1 procs for 17 steps with 511 atoms
+Loop time of 13.6699 on 1 procs for 17 steps with 511 atoms
102.0% CPU use with 1 MPI tasks x no OpenMP threads
PRD stats:
- Dephase time (%) = 2.10838 (15.1483)
- Dynamics time (%) = 6.08087 (43.69)
- Quench time (%) = 3.65826 (26.2839)
- Comm time (%) = 1.26395 (9.08124)
+ Dephase time (%) = 2.12317 (15.5317)
+ Dynamics time (%) = 6.16343 (45.0876)
+ Quench time (%) = 3.70345 (27.092)
+ Comm time (%) = 0.867978 (6.34955)
Output time (%) = 0 (0)
- Other time (%) = 2.12091 (15.2384)
+ Other time (%) = 1.7317 (12.668)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 11.541 | 11.541 | 11.541 | 0.0 | 82.92
-Neigh | 0.16875 | 0.16875 | 0.16875 | 0.0 | 1.21
-Comm | 0.034739 | 0.034739 | 0.034739 | 0.0 | 0.25
-Output | 0.014896 | 0.014896 | 0.014896 | 0.0 | 0.11
-Modify | 0.038244 | 0.038244 | 0.038244 | 0.0 | 0.27
-Other | | 2.121 | | | 15.24
+Pair | 11.675 | 11.675 | 11.675 | 0.0 | 85.41
+Neigh | 0.17246 | 0.17246 | 0.17246 | 0.0 | 1.26
+Comm | 0.035681 | 0.035681 | 0.035681 | 0.0 | 0.26
+Output | 0.015185 | 0.015185 | 0.015185 | 0.0 | 0.11
+Modify | 0.039443 | 0.039443 | 0.039443 | 0.0 | 0.29
+Other | | 1.732 | | | 12.67
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2180,4 +2180,4 @@ Total # of neighbors = 13454
Ave neighs/atom = 26.3288
Neighbor list builds = 99
Dangerous builds = 0
-Total wall time: 0:00:14
+Total wall time: 0:00:13
diff --git a/examples/prd/screen.29Sep16.prd.g++.8.0 b/examples/prd/screen.5Oct16.prd.g++.8.0
similarity index 84%
rename from examples/prd/screen.29Sep16.prd.g++.8.0
rename to examples/prd/screen.5Oct16.prd.g++.8.0
index e9756383fc53920f739a758102fd8c38abe60fac..2456e278e1821747d3d81cb1f64dc452c1f49492 100644
--- a/examples/prd/screen.29Sep16.prd.g++.8.0
+++ b/examples/prd/screen.5Oct16.prd.g++.8.0
@@ -1,4 +1,4 @@
-LAMMPS (28 Sep 2016)
+LAMMPS (5 Oct 2016)
Processor partition = 0
Lattice spacing in x,y,z = 5.431 5.431 5.431
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
@@ -32,20 +32,20 @@ Step Temp E_pair E_mol TotEng Press
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
-Loop time of 0.141768 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.140471 on 2 procs for 100 steps with 511 atoms
-Performance: 60.944 ns/day, 0.394 hours/ns, 705.376 timesteps/s
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+Performance: 61.507 ns/day, 0.390 hours/ns, 711.891 timesteps/s
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.12866 | 0.13287 | 0.13708 | 1.2 | 93.72
-Neigh | 0.00081491 | 0.00082839 | 0.00084186 | 0.0 | 0.58
-Comm | 0.0023868 | 0.0065907 | 0.010795 | 5.2 | 4.65
-Output | 0.00014877 | 0.00015271 | 0.00015664 | 0.0 | 0.11
-Modify | 0.0010037 | 0.0010278 | 0.0010519 | 0.1 | 0.73
-Other | | 0.000298 | | | 0.21
+Pair | 0.12779 | 0.13231 | 0.13683 | 1.2 | 94.19
+Neigh | 0.00081992 | 0.00083506 | 0.0008502 | 0.1 | 0.59
+Comm | 0.0013731 | 0.0058917 | 0.01041 | 5.9 | 4.19
+Output | 0.0001235 | 0.00012493 | 0.00012636 | 0.0 | 0.09
+Modify | 0.00095987 | 0.00099969 | 0.0010395 | 0.1 | 0.71
+Other | | 0.0003067 | | | 0.22
Nlocal: 255.5 ave 260 max 251 min
Histogram: 1 0 0 0 0 0 0 0 0 1
@@ -75,9 +75,9 @@ Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
-Loop time of 0.017977 on 2 procs for 14 steps with 511 atoms
+Loop time of 0.017952 on 2 procs for 14 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+97.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -93,9 +93,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1452.8121 -2126.5059 -2126.5059 16445.748 -16445.748
-Loop time of 0.014945 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0149654 on 2 procs for 10 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -103,9 +103,9 @@ Step Temp PotEng c_pe Press v_press
110 1452.8121 -2126.5059 -2126.5059 16445.748 -16445.748
120 1452.8121 -2211.385 -2211.385 9966.2972 -9966.2972
125 1452.8121 -2211.6347 -2211.6347 9949.3951 -9949.3951
-Loop time of 0.020062 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0200886 on 2 procs for 15 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
@@ -114,9 +114,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2126.5059 -2126.5059 18830.257 -18830.257
120 1639.7977 -2113.5848 -2113.5848 18464.351 -18464.351
-Loop time of 0.0151966 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0151634 on 2 procs for 10 steps with 511 atoms
-105.3% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -124,9 +124,9 @@ Step Temp PotEng c_pe Press v_press
120 1639.7977 -2113.5848 -2113.5848 18464.351 -18464.351
130 1639.7977 -2211.3624 -2211.3624 11262.955 -11262.955
135 1639.7977 -2211.6325 -2211.6325 11233.071 -11233.071
-Loop time of 0.0190029 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0189013 on 2 procs for 15 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
@@ -135,9 +135,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2113.5848 -2113.5848 19564.632 -19564.632
130 1765.2302 -2109.1677 -2109.1677 19433.114 -19433.114
-Loop time of 0.0154431 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0154111 on 2 procs for 10 steps with 511 atoms
-103.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -145,9 +145,9 @@ Step Temp PotEng c_pe Press v_press
130 1765.2302 -2109.1677 -2109.1677 19433.114 -19433.114
140 1765.2302 -2211.2936 -2211.2936 12190.144 -12190.144
145 1765.2302 -2211.6272 -2211.6272 12074.895 -12074.895
-Loop time of 0.018399 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0180929 on 2 procs for 15 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
@@ -156,9 +156,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2109.1677 -2109.1677 19671.915 -19671.915
140 1727.1459 -2102.4673 -2102.4673 18699.921 -18699.921
-Loop time of 0.0156 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015569 on 2 procs for 10 steps with 511 atoms
-92.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -166,9 +166,9 @@ Step Temp PotEng c_pe Press v_press
140 1727.1459 -2102.4673 -2102.4673 18699.921 -18699.921
150 1727.1459 -2211.2768 -2211.2768 11844.26 -11844.26
155 1727.1459 -2211.6278 -2211.6278 11827.34 -11827.34
-Loop time of 0.0192511 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.019031 on 2 procs for 15 steps with 511 atoms
-101.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
@@ -177,9 +177,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2102.4673 -2102.4673 19200.287 -19200.287
150 1873.4316 -2105.5148 -2105.5148 18696.671 -18696.671
-Loop time of 0.0156505 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156264 on 2 procs for 10 steps with 511 atoms
-102.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -187,9 +187,9 @@ Step Temp PotEng c_pe Press v_press
150 1873.4316 -2105.5148 -2105.5148 18696.671 -18696.671
160 1873.4316 -2211.2686 -2211.2686 12836.895 -12836.895
165 1873.4316 -2211.6254 -2211.6254 12841.869 -12841.869
-Loop time of 0.019598 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0193679 on 2 procs for 15 steps with 511 atoms
-104.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 150
@@ -198,9 +198,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2105.5148 -2105.5148 18192.338 -18192.338
160 1739.8849 -2099.953 -2099.953 17848.765 -17848.765
-Loop time of 0.0165932 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165484 on 2 procs for 10 steps with 511 atoms
-102.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -208,9 +208,9 @@ Step Temp PotEng c_pe Press v_press
160 1739.8849 -2099.953 -2099.953 17848.765 -17848.765
170 1739.8849 -2211.2979 -2211.2979 11990.301 -11990.301
175 1739.8849 -2211.6299 -2211.6299 11913.622 -11913.622
-Loop time of 0.020189 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0199051 on 2 procs for 15 steps with 511 atoms
-104.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -219,9 +219,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2099.953 -2099.953 18261.639 -18261.639
170 1854.2674 -2101.9779 -2101.9779 17721.606 -17721.606
-Loop time of 0.017041 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0170225 on 2 procs for 10 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+102.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -230,9 +230,9 @@ Step Temp PotEng c_pe Press v_press
180 1854.2674 -2211.372 -2211.372 11119.963 -11119.963
190 1854.2674 -2213.1593 -2213.1593 9338.7993 -9338.7993
194 1854.2674 -2213.3093 -2213.3093 9351.8854 -9351.8854
-Loop time of 0.0291491 on 2 procs for 24 steps with 511 atoms
+Loop time of 0.0288336 on 2 procs for 24 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -241,9 +241,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2099.953 -2099.953 18261.639 -18261.639
170 1833.7696 -2100.7459 -2100.7459 18138.576 -18138.576
-Loop time of 0.0170951 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.017066 on 2 procs for 10 steps with 511 atoms
-102.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -251,9 +251,9 @@ Step Temp PotEng c_pe Press v_press
170 1833.7696 -2100.7459 -2100.7459 18138.576 -18138.576
180 1833.7696 -2211.1873 -2211.1873 12604.627 -12604.627
186 1833.7696 -2211.6385 -2211.6385 12560.382 -12560.382
-Loop time of 0.020602 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.020402 on 2 procs for 16 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -262,9 +262,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2100.7459 -2100.7459 17906.644 -17906.644
180 1765.9334 -2097.1666 -2097.1666 16932.712 -16932.712
-Loop time of 0.0166631 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016628 on 2 procs for 10 steps with 511 atoms
-102.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -272,9 +272,9 @@ Step Temp PotEng c_pe Press v_press
180 1765.9334 -2097.1666 -2097.1666 16932.712 -16932.712
190 1765.9334 -2212.8409 -2212.8409 8728.9873 -8728.9873
196 1765.9334 -2213.3037 -2213.3037 8751.4381 -8751.4381
-Loop time of 0.0200231 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0198381 on 2 procs for 16 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -283,9 +283,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2100.7459 -2100.7459 17906.644 -17906.644
180 1734.5367 -2095.1233 -2095.1233 17606.216 -17606.216
-Loop time of 0.016664 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0166509 on 2 procs for 10 steps with 511 atoms
-96.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -293,9 +293,9 @@ Step Temp PotEng c_pe Press v_press
180 1734.5367 -2095.1233 -2095.1233 17606.216 -17606.216
190 1734.5367 -2211.1798 -2211.1798 11888.263 -11888.263
196 1734.5367 -2211.6376 -2211.6376 11881.363 -11881.363
-Loop time of 0.0207632 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0206946 on 2 procs for 16 steps with 511 atoms
-96.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -304,7 +304,7 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2095.1233 -2095.1233 18055.822 -18055.822
190 1782.9451 -2092.6901 -2092.6901 17853.633 -17853.633
-Loop time of 0.016624 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0166318 on 2 procs for 10 steps with 511 atoms
99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -314,9 +314,9 @@ Step Temp PotEng c_pe Press v_press
190 1782.9451 -2092.6901 -2092.6901 17853.633 -17853.633
200 1782.9451 -2211.9158 -2211.9158 8813.3194 -8813.3194
208 1782.9451 -2213.2928 -2213.2928 8891.8715 -8891.8715
-Loop time of 0.02107 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0210891 on 2 procs for 18 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -325,9 +325,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2095.1233 -2095.1233 18055.822 -18055.822
190 1889.416 -2099.7215 -2099.7215 17502.237 -17502.237
-Loop time of 0.0167146 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165625 on 2 procs for 10 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+102.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -335,9 +335,9 @@ Step Temp PotEng c_pe Press v_press
190 1889.416 -2099.7215 -2099.7215 17502.237 -17502.237
200 1889.416 -2212.654 -2212.654 9529.2885 -9529.2885
207 1889.416 -2213.3112 -2213.3112 9598.4287 -9598.4287
-Loop time of 0.0204415 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.020263 on 2 procs for 17 steps with 511 atoms
-95.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -346,9 +346,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2095.1233 -2095.1233 18055.822 -18055.822
190 1789.4669 -2093.2544 -2093.2544 18249.812 -18249.812
-Loop time of 0.0170236 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0169406 on 2 procs for 10 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -356,9 +356,9 @@ Step Temp PotEng c_pe Press v_press
190 1789.4669 -2093.2544 -2093.2544 18249.812 -18249.812
200 1789.4669 -2211.2032 -2211.2032 12263.146 -12263.146
206 1789.4669 -2211.6361 -2211.6361 12255.749 -12255.749
-Loop time of 0.021179 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0208929 on 2 procs for 16 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+95.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
@@ -367,18 +367,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2093.2544 -2093.2544 18322.154 -18322.154
200 1827.12 -2093.8655 -2093.8655 17845.279 -17845.279
-Loop time of 0.0167019 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0166101 on 2 procs for 10 steps with 511 atoms
-95.8% CPU use with 2 MPI tasks x no OpenMP threads
+96.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1827.12 -2093.8655 -2093.8655 17845.279 -17845.279
216 1827.12 -2211.6312 -2211.6312 12508.969 -12508.969
-Loop time of 0.0210495 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.020853 on 2 procs for 16 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -396,18 +396,18 @@ Step Temp PotEng c_pe Press v_press
180 1926.2314 -2089.995 -2089.995 17413.928 -17413.928
190 1832.8331 -2082.5913 -2082.5913 18333.303 -18333.303
200 1854.622 -2082.9246 -2082.9246 18220.687 -18220.687
-Loop time of 0.166664 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166012 on 2 procs for 100 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1854.622 -2082.9246 -2082.9246 18220.687 -18220.687
220 1854.622 -2213.3098 -2213.3098 9353.7749 -9353.7749
-Loop time of 0.0260224 on 2 procs for 20 steps with 511 atoms
+Loop time of 0.025629 on 2 procs for 20 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
@@ -425,18 +425,18 @@ Step Temp PotEng c_pe Press v_press
280 1798.7066 -2073.7782 -2073.7782 12557.303 -12557.303
290 1913.6232 -2080.5194 -2080.5194 14256.259 -14256.259
300 1895.0855 -2078.5596 -2078.5596 16325.952 -16325.952
-Loop time of 0.16906 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167691 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
300 1895.0855 -2078.5596 -2078.5596 16325.952 -16325.952
316 1895.0855 -2213.3034 -2213.3034 9627.7838 -9627.7838
-Loop time of 0.0209485 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0206101 on 2 procs for 16 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
@@ -454,18 +454,18 @@ Step Temp PotEng c_pe Press v_press
380 1810.9591 -2070.7824 -2070.7824 14230.534 -14230.534
390 1998.071 -2083.3137 -2083.3137 16176.982 -16176.982
400 2139.9451 -2093.181 -2093.181 17737.163 -17737.163
-Loop time of 0.166306 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166613 on 2 procs for 100 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
400 2139.9451 -2093.181 -2093.181 17737.163 -17737.163
417 2139.9451 -2213.3144 -2213.3144 11314.782 -11314.782
-Loop time of 0.0226181 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0224299 on 2 procs for 17 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -481,18 +481,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1842.3232 -2085.3218 -2085.3218 14478.027 -14478.027
-Loop time of 0.0167496 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0166609 on 2 procs for 10 steps with 511 atoms
-101.5% CPU use with 2 MPI tasks x no OpenMP threads
+96.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
410 1842.3232 -2085.3218 -2085.3218 14478.027 -14478.027
427 1842.3232 -2213.3101 -2213.3101 9268.7414 -9268.7414
-Loop time of 0.0220647 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.021903 on 2 procs for 17 steps with 511 atoms
-102.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
@@ -501,18 +501,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2085.3218 -2085.3218 14187.348 -14187.348
420 1772.3705 -2084.1569 -2084.1569 13270.929 -13270.929
-Loop time of 0.017082 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0169911 on 2 procs for 10 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
420 1772.3705 -2084.1569 -2084.1569 13270.929 -13270.929
437 1772.3705 -2213.3127 -2213.3127 8784.4484 -8784.4484
-Loop time of 0.0236514 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0234895 on 2 procs for 17 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
@@ -521,18 +521,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2084.1569 -2084.1569 13460.69 -13460.69
430 1835.6223 -2087.1873 -2087.1873 14266.422 -14266.422
-Loop time of 0.0168505 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0167985 on 2 procs for 10 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
430 1835.6223 -2087.1873 -2087.1873 14266.422 -14266.422
446 1835.6223 -2213.3029 -2213.3029 9225.134 -9225.134
-Loop time of 0.021616 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.021486 on 2 procs for 16 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 430
@@ -541,18 +541,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2087.1873 -2087.1873 14021.766 -14021.766
440 1855.7704 -2091.5781 -2091.5781 12869.646 -12869.646
-Loop time of 0.0169531 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0168695 on 2 procs for 10 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
440 1855.7704 -2091.5781 -2091.5781 12869.646 -12869.646
456 1855.7704 -2213.3003 -2213.3003 9362.3417 -9362.3417
-Loop time of 0.0225661 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.022666 on 2 procs for 16 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
@@ -561,18 +561,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2091.5781 -2091.5781 12486.611 -12486.611
450 1828.319 -2094.185 -2094.185 13059.076 -13059.076
-Loop time of 0.0165141 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164355 on 2 procs for 10 steps with 511 atoms
-96.9% CPU use with 2 MPI tasks x no OpenMP threads
+103.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
450 1828.319 -2094.185 -2094.185 13059.076 -13059.076
466 1828.319 -2213.3014 -2213.3014 9177.175 -9177.175
-Loop time of 0.0221295 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0221541 on 2 procs for 16 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
@@ -581,18 +581,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2094.185 -2094.185 12864.58 -12864.58
460 1737.9105 -2090.7979 -2090.7979 13186.64 -13186.64
-Loop time of 0.016655 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165958 on 2 procs for 10 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+96.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
460 1737.9105 -2090.7979 -2090.7979 13186.64 -13186.64
476 1737.9105 -2213.2979 -2213.2979 8555.4631 -8555.4631
-Loop time of 0.0211236 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0211868 on 2 procs for 16 steps with 511 atoms
-97.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
@@ -601,18 +601,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2090.7979 -2090.7979 13613.075 -13613.075
470 1850.8019 -2094.8772 -2094.8772 13189.811 -13189.811
-Loop time of 0.0161999 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161209 on 2 procs for 10 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+105.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
470 1850.8019 -2094.8772 -2094.8772 13189.811 -13189.811
486 1850.8019 -2213.2974 -2213.2974 9330.3915 -9330.3915
-Loop time of 0.0224273 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0224555 on 2 procs for 16 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
@@ -621,18 +621,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2094.8772 -2094.8772 12840.901 -12840.901
480 1693.2923 -2088.5151 -2088.5151 12918.632 -12918.632
-Loop time of 0.0161638 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016073 on 2 procs for 10 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
480 1693.2923 -2088.5151 -2088.5151 12918.632 -12918.632
496 1693.2923 -2213.2982 -2213.2982 8246.2108 -8246.2108
-Loop time of 0.0225055 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0222034 on 2 procs for 16 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+96.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 480
@@ -641,18 +641,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2088.5151 -2088.5151 13651.508 -13651.508
490 1832.5743 -2091.3312 -2091.3312 12826.919 -12826.919
-Loop time of 0.0159204 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158527 on 2 procs for 10 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+97.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
490 1832.5743 -2091.3312 -2091.3312 12826.919 -12826.919
507 1832.5743 -2213.3108 -2213.3108 9201.9121 -9201.9121
-Loop time of 0.022035 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0216216 on 2 procs for 17 steps with 511 atoms
-102.1% CPU use with 2 MPI tasks x no OpenMP threads
+97.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
@@ -661,18 +661,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2091.3312 -2091.3312 12603.197 -12603.197
500 1772.2757 -2090.1559 -2090.1559 12988.766 -12988.766
-Loop time of 0.0156859 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156019 on 2 procs for 10 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+96.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
500 1772.2757 -2090.1559 -2090.1559 12988.766 -12988.766
517 1772.2757 -2213.3106 -2213.3106 8788.0261 -8788.0261
-Loop time of 0.0222385 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0219231 on 2 procs for 17 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -690,18 +690,18 @@ Step Temp PotEng c_pe Press v_press
480 1743.7974 -2089.789 -2089.789 14329.173 -14329.173
490 1735.5132 -2088.9089 -2088.9089 14486.528 -14486.528
500 1840.1153 -2095.4055 -2095.4055 14123.365 -14123.365
-Loop time of 0.162721 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.161759 on 2 procs for 100 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
500 1840.1153 -2095.4055 -2095.4055 14123.365 -14123.365
517 1840.1153 -2213.314 -2213.314 9250.7877 -9250.7877
-Loop time of 0.0236714 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0232911 on 2 procs for 17 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+98.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
@@ -719,18 +719,18 @@ Step Temp PotEng c_pe Press v_press
580 1727.6126 -2078.0558 -2078.0558 11834.584 -11834.584
590 1889.2026 -2087.8632 -2087.8632 12826.666 -12826.666
600 1899.2157 -2087.7156 -2087.7156 14192.624 -14192.624
-Loop time of 0.164155 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.162828 on 2 procs for 100 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
600 1899.2157 -2087.7156 -2087.7156 14192.624 -14192.624
617 1899.2157 -2213.3084 -2213.3084 9657.0302 -9657.0302
-Loop time of 0.0230193 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022918 on 2 procs for 17 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -746,18 +746,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1747.4938 -2081.6716 -2081.6716 13133.441 -13133.441
-Loop time of 0.0156158 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155599 on 2 procs for 10 steps with 511 atoms
-102.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
610 1747.4938 -2081.6716 -2081.6716 13133.441 -13133.441
627 1747.4938 -2213.3035 -2213.3035 8619.5258 -8619.5258
-Loop time of 0.0216601 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0215666 on 2 procs for 17 steps with 511 atoms
-96.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
@@ -766,18 +766,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2081.6716 -2081.6716 13494.057 -13494.057
620 1826.1591 -2082.6813 -2082.6813 13914.123 -13914.123
-Loop time of 0.0157917 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157349 on 2 procs for 10 steps with 511 atoms
-101.3% CPU use with 2 MPI tasks x no OpenMP threads
+104.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
620 1826.1591 -2082.6813 -2082.6813 13914.123 -13914.123
637 1826.1591 -2213.3041 -2213.3041 9160.9419 -9160.9419
-Loop time of 0.0232811 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0231731 on 2 procs for 17 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
@@ -786,18 +786,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2082.6813 -2082.6813 13734.461 -13734.461
630 1856.2816 -2085.7048 -2085.7048 11677.224 -11677.224
-Loop time of 0.0159771 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159154 on 2 procs for 10 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
630 1856.2816 -2085.7048 -2085.7048 11677.224 -11677.224
647 1856.2816 -2213.302 -2213.302 9363.8518 -9363.8518
-Loop time of 0.0226085 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0224912 on 2 procs for 17 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
@@ -806,18 +806,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2085.7048 -2085.7048 11290.678 -11290.678
640 1676.9318 -2076.9215 -2076.9215 12366.58 -12366.58
-Loop time of 0.0158498 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157809 on 2 procs for 10 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+101.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
640 1676.9318 -2076.9215 -2076.9215 12366.58 -12366.58
657 1676.9318 -2213.3068 -2213.3068 8135.0967 -8135.0967
-Loop time of 0.0223916 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0222816 on 2 procs for 17 steps with 511 atoms
-102.7% CPU use with 2 MPI tasks x no OpenMP threads
+105.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
@@ -826,18 +826,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2076.9215 -2076.9215 13211.821 -13211.821
650 1831.759 -2078.2847 -2078.2847 12637.206 -12637.206
-Loop time of 0.0158281 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157838 on 2 procs for 10 steps with 511 atoms
-104.2% CPU use with 2 MPI tasks x no OpenMP threads
+98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
650 1831.759 -2078.2847 -2078.2847 12637.206 -12637.206
667 1831.759 -2213.3048 -2213.3048 9196.2517 -9196.2517
-Loop time of 0.0231352 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0230327 on 2 procs for 17 steps with 511 atoms
-97.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
@@ -846,18 +846,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2078.2847 -2078.2847 12419.083 -12419.083
660 1875.4708 -2082.5496 -2082.5496 12397.142 -12397.142
-Loop time of 0.0160689 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160151 on 2 procs for 10 steps with 511 atoms
-102.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
660 1875.4708 -2082.5496 -2082.5496 12397.142 -12397.142
677 1875.4708 -2213.3049 -2213.3049 9495.9451 -9495.9451
-Loop time of 0.022624 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0225149 on 2 procs for 17 steps with 511 atoms
-101.6% CPU use with 2 MPI tasks x no OpenMP threads
+97.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 660
@@ -866,18 +866,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2082.5496 -2082.5496 11878.804 -11878.804
670 1810.1638 -2082.543 -2082.543 12828.347 -12828.347
-Loop time of 0.0162413 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161669 on 2 procs for 10 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
670 1810.1638 -2082.543 -2082.543 12828.347 -12828.347
687 1810.1638 -2213.2978 -2213.2978 9052.211 -9052.211
-Loop time of 0.0226309 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0225189 on 2 procs for 17 steps with 511 atoms
-95.0% CPU use with 2 MPI tasks x no OpenMP threads
+102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
@@ -886,18 +886,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2082.543 -2082.543 12758.542 -12758.542
680 1803.1635 -2082.0782 -2082.0782 12413.317 -12413.317
-Loop time of 0.0165081 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165329 on 2 procs for 10 steps with 511 atoms
-96.9% CPU use with 2 MPI tasks x no OpenMP threads
+102.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
680 1803.1635 -2082.0782 -2082.0782 12413.317 -12413.317
697 1803.1635 -2213.3036 -2213.3036 9003.1895 -9003.1895
-Loop time of 0.0227439 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0231855 on 2 procs for 17 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
@@ -906,18 +906,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2082.0782 -2082.0782 12391.59 -12391.59
690 1779.7228 -2080.0736 -2080.0736 11936.553 -11936.553
-Loop time of 0.016578 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0168421 on 2 procs for 10 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
690 1779.7228 -2080.0736 -2080.0736 11936.553 -11936.553
708 1779.7228 -2213.3162 -2213.3162 8835.953 -8835.953
-Loop time of 0.0245495 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0249674 on 2 procs for 18 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
@@ -926,18 +926,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2080.0736 -2080.0736 12075.818 -12075.818
700 1819.4375 -2080.6835 -2080.6835 11505.508 -11505.508
-Loop time of 0.0163369 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165992 on 2 procs for 10 steps with 511 atoms
-94.9% CPU use with 2 MPI tasks x no OpenMP threads
+96.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
700 1819.4375 -2080.6835 -2080.6835 11505.508 -11505.508
718 1819.4375 -2213.3102 -2213.3102 9112.546 -9112.546
-Loop time of 0.0250082 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0254416 on 2 procs for 18 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -955,7 +955,7 @@ Step Temp PotEng c_pe Press v_press
680 1878.4872 -2079.9046 -2079.9046 13333.435 -13333.435
690 1861.8376 -2078.5469 -2078.5469 13277.617 -13277.617
700 1861.0111 -2078.3124 -2078.3124 12880.954 -12880.954
-Loop time of 0.1619 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.165523 on 2 procs for 100 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -964,9 +964,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
700 1861.0111 -2078.3124 -2078.3124 12880.954 -12880.954
718 1861.0111 -2213.3117 -2213.3117 9397.7579 -9397.7579
-Loop time of 0.0244884 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0248415 on 2 procs for 18 steps with 511 atoms
-102.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
@@ -984,18 +984,18 @@ Step Temp PotEng c_pe Press v_press
780 1842.177 -2078.8225 -2078.8225 12353.562 -12353.562
790 1830.6278 -2078.7046 -2078.7046 12369.572 -12369.572
800 1751.6989 -2074.1376 -2074.1376 13445.471 -13445.471
-Loop time of 0.163943 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166493 on 2 procs for 100 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
800 1751.6989 -2074.1376 -2074.1376 13445.471 -13445.471
818 1751.6989 -2213.3132 -2213.3132 8643.3017 -8643.3017
-Loop time of 0.0243475 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0247641 on 2 procs for 18 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
@@ -1013,18 +1013,18 @@ Step Temp PotEng c_pe Press v_press
880 1701.0683 -2083.5261 -2083.5261 12004.452 -12004.452
890 1682.9206 -2082.6766 -2082.6766 11813.721 -11813.721
900 1770.1399 -2088.6643 -2088.6643 12348.33 -12348.33
-Loop time of 0.164582 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167336 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
900 1770.1399 -2088.6643 -2088.6643 12348.33 -12348.33
918 1770.1399 -2213.3151 -2213.3151 8773.0451 -8773.0451
-Loop time of 0.024363 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0245042 on 2 procs for 18 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1040,18 +1040,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1780.6005 -2077.4865 -2077.4865 12093.46 -12093.46
-Loop time of 0.015933 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160356 on 2 procs for 10 steps with 511 atoms
-97.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
910 1780.6005 -2077.4865 -2077.4865 12093.46 -12093.46
927 1780.6005 -2213.2985 -2213.2985 8845.5867 -8845.5867
-Loop time of 0.021209 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.021359 on 2 procs for 17 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
@@ -1060,18 +1060,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2077.4865 -2077.4865 12226.697 -12226.697
920 1866.6862 -2082.0843 -2082.0843 12419.409 -12419.409
-Loop time of 0.0159321 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160353 on 2 procs for 10 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
920 1866.6862 -2082.0843 -2082.0843 12419.409 -12419.409
938 1866.6862 -2213.3147 -2213.3147 9433.7542 -9433.7542
-Loop time of 0.0228839 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0230105 on 2 procs for 18 steps with 511 atoms
-96.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
@@ -1080,18 +1080,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2082.0843 -2082.0843 11961.404 -11961.404
930 1898.6197 -2088.8696 -2088.8696 11535.769 -11535.769
-Loop time of 0.016067 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016165 on 2 procs for 10 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
930 1898.6197 -2088.8696 -2088.8696 11535.769 -11535.769
947 1898.6197 -2213.2996 -2213.2996 9656.5329 -9656.5329
-Loop time of 0.0221775 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0222549 on 2 procs for 17 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+98.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 930
@@ -1100,18 +1100,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2088.8696 -2088.8696 10858.443 -10858.443
940 1751.0784 -2085.9566 -2085.9566 11071.123 -11071.123
-Loop time of 0.0159659 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016077 on 2 procs for 10 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
940 1751.0784 -2085.9566 -2085.9566 11071.123 -11071.123
957 1751.0784 -2213.2989 -2213.2989 8646.3949 -8646.3949
-Loop time of 0.0223911 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022476 on 2 procs for 17 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
@@ -1120,18 +1120,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2085.9566 -2085.9566 11407.12 -11407.12
950 1817.1143 -2087.4296 -2087.4296 11589.836 -11589.836
-Loop time of 0.0157921 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160758 on 2 procs for 10 steps with 511 atoms
-101.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
950 1817.1143 -2087.4296 -2087.4296 11589.836 -11589.836
967 1817.1143 -2213.3032 -2213.3032 9095.5303 -9095.5303
-Loop time of 0.021951 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0223181 on 2 procs for 17 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
@@ -1140,18 +1140,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2087.4296 -2087.4296 11472.294 -11472.294
960 1681.4145 -2079.9283 -2079.9283 11032.282 -11032.282
-Loop time of 0.0159841 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016258 on 2 procs for 10 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
960 1681.4145 -2079.9283 -2079.9283 11032.282 -11032.282
978 1681.4145 -2213.3157 -2213.3157 8161.0891 -8161.0891
-Loop time of 0.0235212 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023927 on 2 procs for 18 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
@@ -1160,18 +1160,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2079.9283 -2079.9283 11846.735 -11846.735
970 1812.5719 -2081.0667 -2081.0667 12418.655 -12418.655
-Loop time of 0.0162675 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165391 on 2 procs for 10 steps with 511 atoms
-101.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
970 1812.5719 -2081.0667 -2081.0667 12418.655 -12418.655
988 1812.5719 -2213.3168 -2213.3168 9063.3427 -9063.3427
-Loop time of 0.0240617 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0245888 on 2 procs for 18 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+97.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
@@ -1180,18 +1180,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2081.0667 -2081.0667 12332.31 -12332.31
980 1905.0366 -2088.3756 -2088.3756 11862.024 -11862.024
-Loop time of 0.0158441 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160539 on 2 procs for 10 steps with 511 atoms
-101.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
980 1905.0366 -2088.3756 -2088.3756 11862.024 -11862.024
997 1905.0366 -2213.3038 -2213.3038 9699.9306 -9699.9306
-Loop time of 0.0217664 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0221128 on 2 procs for 17 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
@@ -1200,18 +1200,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2088.3756 -2088.3756 11140.625 -11140.625
990 1790.7266 -2088.1786 -2088.1786 12993.947 -12993.947
-Loop time of 0.0157759 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159268 on 2 procs for 10 steps with 511 atoms
-101.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
990 1790.7266 -2088.1786 -2088.1786 12993.947 -12993.947
1007 1790.7266 -2213.3033 -2213.3033 8915.4471 -8915.4471
-Loop time of 0.022053 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0224055 on 2 procs for 17 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
@@ -1220,18 +1220,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2088.1786 -2088.1786 13057.638 -13057.638
1000 1867.0101 -2093.0944 -2093.0944 12568.532 -12568.532
-Loop time of 0.015563 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157969 on 2 procs for 10 steps with 511 atoms
-96.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1867.0101 -2093.0944 -2093.0944 12568.532 -12568.532
1017 1867.0101 -2213.3041 -2213.3041 9438.8166 -9438.8166
-Loop time of 0.021765 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0221059 on 2 procs for 17 steps with 511 atoms
-94.2% CPU use with 2 MPI tasks x no OpenMP threads
+97.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1249,18 +1249,18 @@ Step Temp PotEng c_pe Press v_press
980 1696.28 -2084.7757 -2084.7757 12041.067 -12041.067
990 1768.9192 -2089.7028 -2089.7028 11846.466 -11846.466
1000 1711.0196 -2085.9678 -2085.9678 11765.024 -11765.024
-Loop time of 0.162195 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.165008 on 2 procs for 100 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1711.0196 -2085.9678 -2085.9678 11765.024 -11765.024
1017 1711.0196 -2213.3012 -2213.3012 8362.7256 -8362.7256
-Loop time of 0.0218189 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022171 on 2 procs for 17 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
@@ -1278,18 +1278,18 @@ Step Temp PotEng c_pe Press v_press
1080 1746.9919 -2085.6631 -2085.6631 11850.883 -11850.883
1090 1808.3533 -2089.0113 -2089.0113 12369.268 -12369.268
1100 1806.7304 -2088.1114 -2088.1114 14069.122 -14069.122
-Loop time of 0.163281 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166087 on 2 procs for 100 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1806.7304 -2088.1114 -2088.1114 14069.122 -14069.122
1116 1806.7304 -2213.2951 -2213.2951 9023.3089 -9023.3089
-Loop time of 0.0220659 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.022347 on 2 procs for 16 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1305,18 +1305,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1819.0843 -2077.8419 -2077.8419 13509.772 -13509.772
-Loop time of 0.0166667 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0166469 on 2 procs for 10 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1819.0843 -2077.8419 -2077.8419 13509.772 -13509.772
1128 1819.0843 -2213.3043 -2213.3043 9108.4147 -9108.4147
-Loop time of 0.0240929 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0243628 on 2 procs for 18 steps with 511 atoms
-97.5% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
@@ -1325,18 +1325,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2077.8419 -2077.8419 13378.7 -13378.7
1120 1905.2423 -2083.8501 -2083.8501 13593 -13593
-Loop time of 0.0165534 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164852 on 2 procs for 10 steps with 511 atoms
-102.7% CPU use with 2 MPI tasks x no OpenMP threads
+94.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1905.2423 -2083.8501 -2083.8501 13593 -13593
1137 1905.2423 -2213.2932 -2213.2932 9702.063 -9702.063
-Loop time of 0.0227489 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022969 on 2 procs for 17 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
@@ -1345,18 +1345,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2083.8501 -2083.8501 12870.189 -12870.189
1130 1783.9729 -2081.8777 -2081.8777 13566.959 -13566.959
-Loop time of 0.0164385 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016414 on 2 procs for 10 steps with 511 atoms
-103.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1783.9729 -2081.8777 -2081.8777 13566.959 -13566.959
1147 1783.9729 -2213.2945 -2213.2945 8870.1572 -8870.1572
-Loop time of 0.0213099 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0215245 on 2 procs for 17 steps with 511 atoms
-103.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
@@ -1365,18 +1365,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2081.8777 -2081.8777 13677.035 -13677.035
1140 1810.252 -2081.5859 -2081.5859 13585.803 -13585.803
-Loop time of 0.0160756 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160501 on 2 procs for 10 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1810.252 -2081.5859 -2081.5859 13585.803 -13585.803
1157 1810.252 -2213.2886 -2213.2886 9044.2527 -9044.2527
-Loop time of 0.0223975 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.02263 on 2 procs for 17 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
@@ -1385,18 +1385,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2081.5859 -2081.5859 13515.392 -13515.392
1150 1893.4596 -2086.7547 -2086.7547 13586.685 -13586.685
-Loop time of 0.0164654 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164642 on 2 procs for 10 steps with 511 atoms
-103.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1893.4596 -2086.7547 -2086.7547 13586.685 -13586.685
1167 1893.4596 -2213.2988 -2213.2988 9620.2367 -9620.2367
-Loop time of 0.023021 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0232079 on 2 procs for 17 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
@@ -1405,18 +1405,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2086.7547 -2086.7547 12944.798 -12944.798
1160 1759.3131 -2083.1361 -2083.1361 12453.294 -12453.294
-Loop time of 0.0162041 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162358 on 2 procs for 10 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1759.3131 -2083.1361 -2083.1361 12453.294 -12453.294
1178 1759.3131 -2213.3054 -2213.3054 8699.8657 -8699.8657
-Loop time of 0.023119 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023345 on 2 procs for 18 steps with 511 atoms
-95.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
@@ -1425,18 +1425,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2083.1361 -2083.1361 12732.734 -12732.734
1170 1837.74 -2084.6649 -2084.6649 13051.26 -13051.26
-Loop time of 0.0164502 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016417 on 2 procs for 10 steps with 511 atoms
-97.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1837.74 -2084.6649 -2084.6649 13051.26 -13051.26
1187 1837.74 -2212.7949 -2212.7949 9108.2112 -9108.2112
-Loop time of 0.0232815 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0234978 on 2 procs for 17 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
@@ -1445,18 +1445,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2083.1361 -2083.1361 12732.734 -12732.734
1170 1798.2305 -2082.1028 -2082.1028 13492.245 -13492.245
-Loop time of 0.016263 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016248 on 2 procs for 10 steps with 511 atoms
-98.4% CPU use with 2 MPI tasks x no OpenMP threads
+95.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1798.2305 -2082.1028 -2082.1028 13492.245 -13492.245
1188 1798.2305 -2213.3058 -2213.3058 8966.31 -8966.31
-Loop time of 0.0242891 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0245509 on 2 procs for 18 steps with 511 atoms
-96.7% CPU use with 2 MPI tasks x no OpenMP threads
+97.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
@@ -1465,18 +1465,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2082.1028 -2082.1028 13504.398 -13504.398
1180 1857.6078 -2085.0129 -2085.0129 13036.74 -13036.74
-Loop time of 0.016448 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164318 on 2 procs for 10 steps with 511 atoms
-97.3% CPU use with 2 MPI tasks x no OpenMP threads
+97.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1857.6078 -2085.0129 -2085.0129 13036.74 -13036.74
1198 1857.6078 -2213.3141 -2213.3141 9372.5872 -9372.5872
-Loop time of 0.023647 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.02387 on 2 procs for 18 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
@@ -1485,18 +1485,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2085.0129 -2085.0129 12641.085 -12641.085
1190 1746.071 -2080.6368 -2080.6368 13339.293 -13339.293
-Loop time of 0.016458 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164759 on 2 procs for 10 steps with 511 atoms
-103.3% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1746.071 -2080.6368 -2080.6368 13339.293 -13339.293
1207 1746.071 -2213.3014 -2213.3014 8604.168 -8604.168
-Loop time of 0.023035 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0232341 on 2 procs for 17 steps with 511 atoms
-95.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
@@ -1505,18 +1505,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2080.6368 -2080.6368 13709.681 -13709.681
1200 1892.9812 -2085.9709 -2085.9709 12970.828 -12970.828
-Loop time of 0.016885 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016855 on 2 procs for 10 steps with 511 atoms
-100.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1892.9812 -2085.9709 -2085.9709 12970.828 -12970.828
1217 1892.9812 -2213.3038 -2213.3038 9613.4784 -9613.4784
-Loop time of 0.0220754 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0223119 on 2 procs for 17 steps with 511 atoms
-97.4% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1534,18 +1534,18 @@ Step Temp PotEng c_pe Press v_press
1180 1816.124 -2077.4325 -2077.4325 12203.432 -12203.432
1190 1861.4677 -2080.3828 -2080.3828 12020.878 -12020.878
1200 1743.8997 -2072.6148 -2072.6148 12015.139 -12015.139
-Loop time of 0.166147 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166815 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1743.8997 -2072.6148 -2072.6148 12015.139 -12015.139
1219 1743.8997 -2213.315 -2213.315 8590.9198 -8590.9198
-Loop time of 0.0256391 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0260429 on 2 procs for 19 steps with 511 atoms
-101.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
@@ -1563,18 +1563,18 @@ Step Temp PotEng c_pe Press v_press
1280 1746.4263 -2074.461 -2074.461 12213.353 -12213.353
1290 1812.9152 -2079.0015 -2079.0015 13015.922 -13015.922
1300 1920.2027 -2086.2903 -2086.2903 13265.828 -13265.828
-Loop time of 0.167527 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.170561 on 2 procs for 100 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1920.2027 -2086.2903 -2086.2903 13265.828 -13265.828
1317 1920.2027 -2213.3122 -2213.3122 9803.655 -9803.655
-Loop time of 0.0232539 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0236242 on 2 procs for 17 steps with 511 atoms
-96.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1300
@@ -1592,18 +1592,18 @@ Step Temp PotEng c_pe Press v_press
1380 1792.669 -2072.7389 -2072.7389 11391.317 -11391.317
1390 1844.6877 -2077.3524 -2077.3524 13553.919 -13553.919
1400 2111.2028 -2096.0541 -2096.0541 14448.176 -14448.176
-Loop time of 0.16939 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.169877 on 2 procs for 100 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2111.2028 -2096.0541 -2096.0541 14448.176 -14448.176
1418 2111.2028 -2213.3162 -2213.3162 11116.114 -11116.114
-Loop time of 0.02355 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0237479 on 2 procs for 18 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1619,18 +1619,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1781.2427 -2073.2815 -2073.2815 11975.691 -11975.691
-Loop time of 0.016108 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016259 on 2 procs for 10 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+98.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1781.2427 -2073.2815 -2073.2815 11975.691 -11975.691
1428 1781.2427 -2213.3135 -2213.3135 8848.3457 -8848.3457
-Loop time of 0.02385 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.024266 on 2 procs for 18 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1410
@@ -1639,18 +1639,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2073.2815 -2073.2815 12104.518 -12104.518
1420 1839.7715 -2076.6558 -2076.6558 10165.361 -10165.361
-Loop time of 0.015939 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162745 on 2 procs for 10 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+104.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1839.7715 -2076.6558 -2076.6558 10165.361 -10165.361
1437 1839.7715 -2213.3032 -2213.3032 9252.3875 -9252.3875
-Loop time of 0.022445 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022743 on 2 procs for 17 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+101.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
@@ -1659,18 +1659,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2076.6558 -2076.6558 9892.2081 -9892.2081
1430 1753.3881 -2074.1547 -2074.1547 11618.328 -11618.328
-Loop time of 0.0160425 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163534 on 2 procs for 10 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1753.3881 -2074.1547 -2074.1547 11618.328 -11618.328
1448 1753.3881 -2213.3104 -2213.3104 8658.7804 -8658.7804
-Loop time of 0.024029 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0244194 on 2 procs for 18 steps with 511 atoms
-101.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
@@ -1679,18 +1679,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2074.1547 -2074.1547 11938.461 -11938.461
1440 1850.7031 -2078.0093 -2078.0093 10755.458 -10755.458
-Loop time of 0.016037 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016155 on 2 procs for 10 steps with 511 atoms
-106.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1850.7031 -2078.0093 -2078.0093 10755.458 -10755.458
1457 1850.7031 -2213.3079 -2213.3079 9326.3978 -9326.3978
-Loop time of 0.0219879 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0223266 on 2 procs for 17 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+103.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
@@ -1699,18 +1699,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2078.0093 -2078.0093 10407.226 -10407.226
1450 1762.9241 -2076.0025 -2076.0025 11327.678 -11327.678
-Loop time of 0.0159931 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161059 on 2 procs for 10 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1762.9241 -2076.0025 -2076.0025 11327.678 -11327.678
1467 1762.9241 -2213.3056 -2213.3056 8723.4712 -8723.4712
-Loop time of 0.0229042 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0232239 on 2 procs for 17 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
@@ -1719,18 +1719,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2076.0025 -2076.0025 11582.318 -11582.318
1460 1835.6836 -2078.7648 -2078.7648 11391.728 -11391.728
-Loop time of 0.0160005 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015985 on 2 procs for 10 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1835.6836 -2078.7648 -2078.7648 11391.728 -11391.728
1477 1835.6836 -2213.3008 -2213.3008 9225.4335 -9225.4335
-Loop time of 0.022784 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0230745 on 2 procs for 17 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+97.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
@@ -1739,18 +1739,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2078.7648 -2078.7648 11146.65 -11146.65
1470 1752.4018 -2075.9997 -2075.9997 11673.175 -11673.175
-Loop time of 0.0164776 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164571 on 2 procs for 10 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1752.4018 -2075.9997 -2075.9997 11673.175 -11673.175
1488 1752.4018 -2213.311 -2213.311 8648.5433 -8648.5433
-Loop time of 0.024271 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0244799 on 2 procs for 18 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
@@ -1759,18 +1759,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2075.9997 -2075.9997 12000.082 -12000.082
1480 1863.4926 -2080.5623 -2080.5623 12723.611 -12723.611
-Loop time of 0.016402 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164299 on 2 procs for 10 steps with 511 atoms
-97.5% CPU use with 2 MPI tasks x no OpenMP threads
+97.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1863.4926 -2080.5623 -2080.5623 12723.611 -12723.611
1498 1863.4926 -2213.315 -2213.315 9413.8922 -9413.8922
-Loop time of 0.0231354 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023402 on 2 procs for 18 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
@@ -1779,18 +1779,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2080.5623 -2080.5623 12287.54 -12287.54
1490 1843.5465 -2083.8278 -2083.8278 12191.654 -12191.654
-Loop time of 0.016012 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159755 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1843.5465 -2083.8278 -2083.8278 12191.654 -12191.654
1507 1843.5465 -2213.3016 -2213.3016 9278.5188 -9278.5188
-Loop time of 0.0219772 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0221832 on 2 procs for 17 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+96.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
@@ -1799,18 +1799,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2083.8278 -2083.8278 11892.574 -11892.574
1500 1831.8134 -2086.3495 -2086.3495 11186.39 -11186.39
-Loop time of 0.0163481 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163319 on 2 procs for 10 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+104.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1831.8134 -2086.3495 -2086.3495 11186.39 -11186.39
1517 1831.8134 -2213.2986 -2213.2986 9199.9827 -9199.9827
-Loop time of 0.0234005 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0237281 on 2 procs for 17 steps with 511 atoms
-98.3% CPU use with 2 MPI tasks x no OpenMP threads
+101.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1828,18 +1828,18 @@ Step Temp PotEng c_pe Press v_press
1480 1793.6277 -2086.4214 -2086.4214 11385.28 -11385.28
1490 1818.7411 -2088.3096 -2088.3096 11328.525 -11328.525
1500 1709.157 -2081.304 -2081.304 11644.393 -11644.393
-Loop time of 0.165481 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166725 on 2 procs for 100 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1709.157 -2081.304 -2081.304 11644.393 -11644.393
1517 1709.157 -2213.3086 -2213.3086 8352.7597 -8352.7597
-Loop time of 0.0228884 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022835 on 2 procs for 17 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
@@ -1857,18 +1857,18 @@ Step Temp PotEng c_pe Press v_press
1580 1830.3808 -2088.9158 -2088.9158 11347.304 -11347.304
1590 1769.2699 -2084.6776 -2084.6776 11087.479 -11087.479
1600 1725.8109 -2081.557 -2081.557 11454.897 -11454.897
-Loop time of 0.161689 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.161591 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1725.8109 -2081.557 -2081.557 11454.897 -11454.897
1617 1725.8109 -2213.3053 -2213.3053 8465.2212 -8465.2212
-Loop time of 0.0230755 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.023175 on 2 procs for 17 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1600
@@ -1886,18 +1886,18 @@ Step Temp PotEng c_pe Press v_press
1680 1811.1909 -2082.8922 -2082.8922 11362.562 -11362.562
1690 1765.0226 -2078.9692 -2078.9692 11824.554 -11824.554
1700 1753.3284 -2077.2435 -2077.2435 12495.753 -12495.753
-Loop time of 0.165052 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.165371 on 2 procs for 100 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1753.3284 -2077.2435 -2077.2435 12495.753 -12495.753
1718 1753.3284 -2213.3077 -2213.3077 8657.2851 -8657.2851
-Loop time of 0.023658 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0235839 on 2 procs for 18 steps with 511 atoms
-101.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
@@ -1915,18 +1915,18 @@ Step Temp PotEng c_pe Press v_press
1780 1822.7672 -2075.6051 -2075.6051 11579.43 -11579.43
1790 1848.9307 -2076.9151 -2076.9151 11021.504 -11021.504
1800 1778.3901 -2071.8968 -2071.8968 11834.673 -11834.673
-Loop time of 0.166084 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.165683 on 2 procs for 100 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1778.3901 -2071.8968 -2071.8968 11834.673 -11834.673
1817 1778.3901 -2213.3006 -2213.3006 8824.4855 -8824.4855
-Loop time of 0.0223906 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0222809 on 2 procs for 17 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+98.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
@@ -1944,18 +1944,18 @@ Step Temp PotEng c_pe Press v_press
1880 1913.6176 -2081.0859 -2081.0859 12496.794 -12496.794
1890 1880.6914 -2079.3503 -2079.3503 12654.336 -12654.336
1900 1800.5225 -2074.6052 -2074.6052 13598.285 -13598.285
-Loop time of 0.165877 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166329 on 2 procs for 100 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1800.5225 -2074.6052 -2074.6052 13598.285 -13598.285
1918 1800.5225 -2213.3104 -2213.3104 8981.2446 -8981.2446
-Loop time of 0.023741 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0237811 on 2 procs for 18 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
@@ -1973,18 +1973,18 @@ Step Temp PotEng c_pe Press v_press
1980 1828.8637 -2088.3634 -2088.3634 11569.42 -11569.42
1990 1764.8645 -2085.7817 -2085.7817 12027.608 -12027.608
2000 1735.8377 -2085.3197 -2085.3197 12637.867 -12637.867
-Loop time of 0.166467 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166493 on 2 procs for 100 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1735.8377 -2085.3197 -2085.3197 12637.867 -12637.867
2017 1735.8377 -2213.3067 -2213.3067 8537.8656 -8537.8656
-Loop time of 0.023478 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0233569 on 2 procs for 17 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2000,18 +2000,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1854.8771 -2087.9861 -2087.9861 12219.244 -12219.244
-Loop time of 0.016403 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163491 on 2 procs for 10 steps with 511 atoms
-97.5% CPU use with 2 MPI tasks x no OpenMP threads
+97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1854.8771 -2087.9861 -2087.9861 12219.244 -12219.244
2028 1854.8771 -2213.3024 -2213.3024 9354.8641 -9354.8641
-Loop time of 0.0251055 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.024981 on 2 procs for 18 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
@@ -2020,18 +2020,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2087.9861 -2087.9861 11842.344 -11842.344
2020 1782.7506 -2087.9956 -2087.9956 11719.939 -11719.939
-Loop time of 0.0163672 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.01632 on 2 procs for 10 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1782.7506 -2087.9956 -2087.9956 11719.939 -11719.939
2037 1782.7506 -2213.3064 -2213.3064 8858.6854 -8858.6854
-Loop time of 0.0228601 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0227664 on 2 procs for 17 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+98.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
@@ -2040,18 +2040,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2087.9861 -2087.9861 11842.344 -11842.344
2020 1830.487 -2090.9631 -2090.9631 11887.437 -11887.437
-Loop time of 0.0163939 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016336 on 2 procs for 10 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+101.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1830.487 -2090.9631 -2090.9631 11887.437 -11887.437
2037 1830.487 -2213.3139 -2213.3139 9185.9029 -9185.9029
-Loop time of 0.023298 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0231891 on 2 procs for 17 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
@@ -2060,18 +2060,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2090.9631 -2090.9631 11678.051 -11678.051
2030 1769.663 -2089.7185 -2089.7185 12335.027 -12335.027
-Loop time of 0.0161471 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160766 on 2 procs for 10 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1769.663 -2089.7185 -2089.7185 12335.027 -12335.027
2047 1769.663 -2213.315 -2213.315 8771.6559 -8771.6559
-Loop time of 0.0229731 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022882 on 2 procs for 17 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
@@ -2080,18 +2080,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2089.7185 -2089.7185 12543.383 -12543.383
2040 1651.4555 -2080.457 -2080.457 12355.174 -12355.174
-Loop time of 0.0164165 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.01635 on 2 procs for 10 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1651.4555 -2080.457 -2080.457 12355.174 -12355.174
2057 1651.4555 -2213.3075 -2213.3075 7956.6986 -7956.6986
-Loop time of 0.022115 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0220108 on 2 procs for 17 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -2100,18 +2100,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2080.457 -2080.457 13375.388 -13375.388
2050 1855.0347 -2084.5011 -2084.5011 12753.457 -12753.457
-Loop time of 0.0158322 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157969 on 2 procs for 10 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1855.0347 -2084.5011 -2084.5011 12753.457 -12753.457
2068 1855.0347 -2213.309 -2213.309 9353.6344 -9353.6344
-Loop time of 0.0239332 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0238066 on 2 procs for 18 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -2120,18 +2120,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2080.457 -2080.457 13375.388 -13375.388
2050 1844.9952 -2083.7724 -2083.7724 12766.779 -12766.779
-Loop time of 0.0158441 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015794 on 2 procs for 10 steps with 511 atoms
-101.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1844.9952 -2083.7724 -2083.7724 12766.779 -12766.779
2067 1844.9952 -2213.3095 -2213.3095 9285.8062 -9285.8062
-Loop time of 0.021579 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.021492 on 2 procs for 17 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
@@ -2140,18 +2140,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2083.7724 -2083.7724 12457.75 -12457.75
2060 1772.2277 -2082.2245 -2082.2245 12415.574 -12415.574
-Loop time of 0.0158229 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157828 on 2 procs for 10 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+101.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1772.2277 -2082.2245 -2082.2245 12415.574 -12415.574
2078 1772.2277 -2213.3206 -2213.3206 8785.3778 -8785.3778
-Loop time of 0.0243292 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0242381 on 2 procs for 18 steps with 511 atoms
-100.7% CPU use with 2 MPI tasks x no OpenMP threads
+103.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
@@ -2160,18 +2160,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2083.7724 -2083.7724 12457.75 -12457.75
2060 1841.9292 -2086.7945 -2086.7945 12582.652 -12582.652
-Loop time of 0.0161974 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161209 on 2 procs for 10 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1841.9292 -2086.7945 -2086.7945 12582.652 -12582.652
2076 1841.9292 -2213.3014 -2213.3014 9265.9174 -9265.9174
-Loop time of 0.0221641 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.022053 on 2 procs for 16 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2060
@@ -2180,18 +2180,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2086.7945 -2086.7945 12294.68 -12294.68
2070 1774.2937 -2085.3338 -2085.3338 12717.001 -12717.001
-Loop time of 0.0161779 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161514 on 2 procs for 10 steps with 511 atoms
-102.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1774.2937 -2085.3338 -2085.3338 12717.001 -12717.001
2086 1774.2937 -2213.3008 -2213.3008 8799.5773 -8799.5773
-Loop time of 0.0210929 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.020998 on 2 procs for 16 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
@@ -2200,18 +2200,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2085.3338 -2085.3338 12893.554 -12893.554
2080 1777.7223 -2084.0604 -2084.0604 12493.337 -12493.337
-Loop time of 0.0166929 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0166779 on 2 procs for 10 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1777.7223 -2084.0604 -2084.0604 12493.337 -12493.337
2097 1777.7223 -2213.3133 -2213.3133 8825.8911 -8825.8911
-Loop time of 0.0221465 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022022 on 2 procs for 17 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
@@ -2220,18 +2220,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2084.0604 -2084.0604 12646.342 -12646.342
2090 1823.7156 -2085.8214 -2085.8214 11809.666 -11809.666
-Loop time of 0.0163469 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163336 on 2 procs for 10 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1823.7156 -2085.8214 -2085.8214 11809.666 -11809.666
2107 1823.7156 -2213.3176 -2213.3176 9139.5903 -9139.5903
-Loop time of 0.022589 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0224791 on 2 procs for 17 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+102.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
@@ -2240,18 +2240,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2085.8214 -2085.8214 11646.786 -11646.786
2100 1715.284 -2080.3959 -2080.3959 12245.294 -12245.294
-Loop time of 0.016345 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163364 on 2 procs for 10 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+101.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1715.284 -2080.3959 -2080.3959 12245.294 -12245.294
2117 1715.284 -2213.3146 -2213.3146 8391.9794 -8391.9794
-Loop time of 0.0228491 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0227442 on 2 procs for 17 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+101.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2269,18 +2269,18 @@ Step Temp PotEng c_pe Press v_press
2080 1862.093 -2090.1019 -2090.1019 11510.637 -11510.637
2090 1784.8395 -2084.9451 -2084.9451 12153.776 -12153.776
2100 1714.5304 -2080.2331 -2080.2331 11410.117 -11410.117
-Loop time of 0.162852 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.162902 on 2 procs for 100 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1714.5304 -2080.2331 -2080.2331 11410.117 -11410.117
2118 1714.5304 -2213.3168 -2213.3168 8390.5816 -8390.5816
-Loop time of 0.0232949 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.02317 on 2 procs for 18 steps with 511 atoms
-96.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
@@ -2290,27 +2290,27 @@ Step Temp PotEng c_pe Press v_press
2100 1714.5304 -2082.5424 -2082.5424 12552.13 -12552.13
PRD done
-Loop time of 7.46531 on 2 procs for 18 steps with 511 atoms
+Loop time of 7.42886 on 2 procs for 18 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.0% CPU use with 2 MPI tasks x no OpenMP threads
PRD stats:
- Dephase time (%) = 1.26591 (16.9572)
- Dynamics time (%) = 3.30137 (44.2228)
- Quench time (%) = 2.21672 (29.6936)
- Comm time (%) = 0.194985 (2.61188)
+ Dephase time (%) = 1.26677 (17.052)
+ Dynamics time (%) = 3.3177 (44.6596)
+ Quench time (%) = 2.22119 (29.8995)
+ Comm time (%) = 0.135165 (1.81947)
Output time (%) = 0 (0)
- Other time (%) = 0.735257 (9.84898)
+ Other time (%) = 0.676559 (9.10717)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 6.1754 | 6.2515 | 6.3276 | 3.0 | 83.74
-Neigh | 0.089101 | 0.090317 | 0.091533 | 0.4 | 1.21
-Comm | 0.26587 | 0.34393 | 0.42199 | 13.3 | 4.61
-Output | 0.016779 | 0.016903 | 0.017027 | 0.1 | 0.23
-Modify | 0.027042 | 0.027384 | 0.027725 | 0.2 | 0.37
-Other | | 0.7353 | | | 9.85
+Pair | 6.1665 | 6.2651 | 6.3637 | 3.9 | 84.33
+Neigh | 0.090018 | 0.091612 | 0.093207 | 0.5 | 1.23
+Comm | 0.24964 | 0.35065 | 0.45166 | 17.1 | 4.72
+Output | 0.016655 | 0.016702 | 0.016749 | 0.0 | 0.22
+Modify | 0.02754 | 0.02824 | 0.028939 | 0.4 | 0.38
+Other | | 0.6766 | | | 9.11
Nlocal: 255.5 ave 259 max 252 min
Histogram: 1 0 0 0 0 0 0 0 0 1
diff --git a/examples/prd/screen.29Sep16.prd.g++.8.1 b/examples/prd/screen.5Oct16.prd.g++.8.1
similarity index 84%
rename from examples/prd/screen.29Sep16.prd.g++.8.1
rename to examples/prd/screen.5Oct16.prd.g++.8.1
index 174b1ac05d9cc4e886b2927c63c8d2004a89e393..ea01f65ce924ca2161cad734764f62a8e2e86eb4 100644
--- a/examples/prd/screen.29Sep16.prd.g++.8.1
+++ b/examples/prd/screen.5Oct16.prd.g++.8.1
@@ -1,4 +1,4 @@
-LAMMPS (28 Sep 2016)
+LAMMPS (5 Oct 2016)
Processor partition = 1
Lattice spacing in x,y,z = 5.431 5.431 5.431
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
@@ -32,20 +32,20 @@ Step Temp E_pair E_mol TotEng Press
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
-Loop time of 0.141459 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.140224 on 2 procs for 100 steps with 511 atoms
-Performance: 61.078 ns/day, 0.393 hours/ns, 706.921 timesteps/s
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+Performance: 61.615 ns/day, 0.390 hours/ns, 713.142 timesteps/s
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.12577 | 0.1316 | 0.13743 | 1.6 | 93.03
-Neigh | 0.00081301 | 0.000826 | 0.00083899 | 0.0 | 0.58
-Comm | 0.0017104 | 0.0075365 | 0.013363 | 6.7 | 5.33
-Output | 0.00015283 | 0.00015497 | 0.00015712 | 0.0 | 0.11
-Modify | 0.0010343 | 0.0010387 | 0.0010431 | 0.0 | 0.73
-Other | | 0.0003047 | | | 0.22
+Pair | 0.12625 | 0.13121 | 0.13617 | 1.4 | 93.57
+Neigh | 0.00081992 | 0.00083506 | 0.0008502 | 0.1 | 0.60
+Comm | 0.0017614 | 0.0067089 | 0.011656 | 6.0 | 4.78
+Output | 0.0001514 | 0.00015473 | 0.00015807 | 0.0 | 0.11
+Modify | 0.00098729 | 0.001008 | 0.0010288 | 0.1 | 0.72
+Other | | 0.000308 | | | 0.22
Nlocal: 255.5 ave 260 max 251 min
Histogram: 1 0 0 0 0 0 0 0 0 1
@@ -75,9 +75,9 @@ Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
-Loop time of 0.018292 on 2 procs for 14 steps with 511 atoms
+Loop time of 0.0180018 on 2 procs for 14 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -93,9 +93,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1407.2016 -2123.5336 -2123.5336 16792.855 -16792.855
-Loop time of 0.015084 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0149345 on 2 procs for 10 steps with 511 atoms
-102.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -103,9 +103,9 @@ Step Temp PotEng c_pe Press v_press
110 1407.2016 -2123.5336 -2123.5336 16792.855 -16792.855
120 1407.2016 -2211.3883 -2211.3883 9671.0828 -9671.0828
125 1407.2016 -2211.6353 -2211.6353 9638.283 -9638.283
-Loop time of 0.0184855 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0186025 on 2 procs for 15 steps with 511 atoms
-97.4% CPU use with 2 MPI tasks x no OpenMP threads
+96.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
@@ -114,9 +114,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2123.5336 -2123.5336 19490.621 -19490.621
120 1739.8594 -2117.1376 -2117.1376 18703.472 -18703.472
-Loop time of 0.0153819 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0152161 on 2 procs for 10 steps with 511 atoms
-97.5% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -124,9 +124,9 @@ Step Temp PotEng c_pe Press v_press
120 1739.8594 -2117.1376 -2117.1376 18703.472 -18703.472
130 1739.8594 -2212.4068 -2212.4068 8627.9775 -8627.9775
137 1739.8594 -2213.296 -2213.296 8562.6334 -8562.6334
-Loop time of 0.0216205 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0216031 on 2 procs for 17 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
@@ -135,9 +135,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2123.5336 -2123.5336 19490.621 -19490.621
120 1676.4339 -2113.3214 -2113.3214 19357.152 -19357.152
-Loop time of 0.0152194 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.01507 on 2 procs for 10 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -145,9 +145,9 @@ Step Temp PotEng c_pe Press v_press
120 1676.4339 -2113.3214 -2113.3214 19357.152 -19357.152
130 1676.4339 -2211.3222 -2211.3222 11503.079 -11503.079
135 1676.4339 -2211.6285 -2211.6285 11484.34 -11484.34
-Loop time of 0.019582 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0195661 on 2 procs for 15 steps with 511 atoms
-97.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
@@ -156,9 +156,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2113.3214 -2113.3214 20205.812 -20205.812
130 1767.1431 -2109.2421 -2109.2421 19570.363 -19570.363
-Loop time of 0.0151675 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0150051 on 2 procs for 10 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -166,9 +166,9 @@ Step Temp PotEng c_pe Press v_press
130 1767.1431 -2109.2421 -2109.2421 19570.363 -19570.363
140 1767.1431 -2211.2751 -2211.2751 12109.276 -12109.276
145 1767.1431 -2211.6261 -2211.6261 12101.876 -12101.876
-Loop time of 0.0190747 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0190896 on 2 procs for 15 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+96.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
@@ -177,9 +177,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2109.2421 -2109.2421 19796.026 -19796.026
140 1780.3794 -2106.1802 -2106.1802 19441.79 -19441.79
-Loop time of 0.0153337 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0151706 on 2 procs for 10 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -187,7 +187,7 @@ Step Temp PotEng c_pe Press v_press
140 1780.3794 -2106.1802 -2106.1802 19441.79 -19441.79
150 1780.3794 -2211.318 -2211.318 12207.989 -12207.989
155 1780.3794 -2211.6309 -2211.6309 12192.911 -12192.911
-Loop time of 0.019237 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0192345 on 2 procs for 15 steps with 511 atoms
98.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -198,9 +198,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2106.1802 -2106.1802 19576.546 -19576.546
150 1746.5229 -2101.023 -2101.023 18905.445 -18905.445
-Loop time of 0.015774 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156021 on 2 procs for 10 steps with 511 atoms
-101.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -208,9 +208,9 @@ Step Temp PotEng c_pe Press v_press
150 1746.5229 -2101.023 -2101.023 18905.445 -18905.445
160 1746.5229 -2211.2683 -2211.2683 11946.852 -11946.852
165 1746.5229 -2211.6271 -2211.6271 11966.501 -11966.501
-Loop time of 0.0192111 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.019259 on 2 procs for 15 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 150
@@ -219,9 +219,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2101.023 -2101.023 19272.73 -19272.73
160 1799.6137 -2099.4291 -2099.4291 19995.515 -19995.515
-Loop time of 0.0164831 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163164 on 2 procs for 10 steps with 511 atoms
-97.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -229,9 +229,9 @@ Step Temp PotEng c_pe Press v_press
160 1799.6137 -2099.4291 -2099.4291 19995.515 -19995.515
170 1799.6137 -2211.3073 -2211.3073 12309.831 -12309.831
175 1799.6137 -2211.6296 -2211.6296 12324.169 -12324.169
-Loop time of 0.0191312 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0191171 on 2 procs for 15 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+96.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -240,9 +240,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2099.4291 -2099.4291 19998.167 -19998.167
170 1795.6449 -2097.6594 -2097.6594 19583.84 -19583.84
-Loop time of 0.0166916 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165169 on 2 procs for 10 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -250,9 +250,9 @@ Step Temp PotEng c_pe Press v_press
170 1795.6449 -2097.6594 -2097.6594 19583.84 -19583.84
180 1795.6449 -2211.2532 -2211.2532 12284.651 -12284.651
186 1795.6449 -2211.6401 -2211.6401 12295.446 -12295.446
-Loop time of 0.020298 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0203519 on 2 procs for 16 steps with 511 atoms
-103.4% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -261,9 +261,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2097.6594 -2097.6594 19613.751 -19613.751
180 1804.5796 -2096.5323 -2096.5323 19081.334 -19081.334
-Loop time of 0.0162306 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016068 on 2 procs for 10 steps with 511 atoms
-98.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -271,9 +271,9 @@ Step Temp PotEng c_pe Press v_press
180 1804.5796 -2096.5323 -2096.5323 19081.334 -19081.334
190 1804.5796 -2211.1956 -2211.1956 12345.615 -12345.615
196 1804.5796 -2211.6375 -2211.6375 12355.583 -12355.583
-Loop time of 0.0204234 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0203216 on 2 procs for 16 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+95.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -282,9 +282,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2096.5323 -2096.5323 19049.881 -19049.881
190 1813.2897 -2096.0443 -2096.0443 18844.421 -18844.421
-Loop time of 0.0161896 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160251 on 2 procs for 10 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -292,9 +292,9 @@ Step Temp PotEng c_pe Press v_press
190 1813.2897 -2096.0443 -2096.0443 18844.421 -18844.421
200 1813.2897 -2211.1872 -2211.1872 12416.74 -12416.74
205 1813.2897 -2211.6183 -2211.6183 12408.872 -12408.872
-Loop time of 0.01859 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0186031 on 2 procs for 15 steps with 511 atoms
-102.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
@@ -303,18 +303,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2096.0443 -2096.0443 18753.147 -18753.147
200 1729.795 -2090.1248 -2090.1248 19011.48 -19011.48
-Loop time of 0.0164325 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162675 on 2 procs for 10 steps with 511 atoms
-103.4% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1729.795 -2090.1248 -2090.1248 19011.48 -19011.48
216 1729.795 -2211.6385 -2211.6385 11843.785 -11843.785
-Loop time of 0.019381 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.019449 on 2 procs for 16 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+97.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -332,18 +332,18 @@ Step Temp PotEng c_pe Press v_press
180 1883.072 -2089.5629 -2089.5629 14337.497 -14337.497
190 1833.024 -2084.9187 -2084.9187 15182.01 -15182.01
200 1836.5326 -2083.942 -2083.942 15524.675 -15524.675
-Loop time of 0.16618 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.16324 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1836.5326 -2083.942 -2083.942 15524.675 -15524.675
217 1836.5326 -2213.3066 -2213.3066 9227.8712 -9227.8712
-Loop time of 0.0226045 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0224469 on 2 procs for 17 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+102.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
@@ -361,18 +361,18 @@ Step Temp PotEng c_pe Press v_press
280 1897.9349 -2081.151 -2081.151 15152.508 -15152.508
290 1740.1879 -2070.2571 -2070.2571 15387.48 -15387.48
300 1840.8826 -2076.3958 -2076.3958 14533.579 -14533.579
-Loop time of 0.169263 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.168437 on 2 procs for 100 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
300 1840.8826 -2076.3958 -2076.3958 14533.579 -14533.579
317 1840.8826 -2213.3062 -2213.3062 9257.3838 -9257.3838
-Loop time of 0.0244751 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0243695 on 2 procs for 17 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
@@ -390,18 +390,18 @@ Step Temp PotEng c_pe Press v_press
380 1918.0246 -2081.0374 -2081.0374 15821.278 -15821.278
390 1989.2729 -2086.2936 -2086.2936 16037.305 -16037.305
400 1909.9347 -2081.8654 -2081.8654 15848.055 -15848.055
-Loop time of 0.167732 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166078 on 2 procs for 100 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
400 1909.9347 -2081.8654 -2081.8654 15848.055 -15848.055
417 1909.9347 -2213.3028 -2213.3028 9729.8124 -9729.8124
-Loop time of 0.0233146 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.023206 on 2 procs for 17 steps with 511 atoms
-100.8% CPU use with 2 MPI tasks x no OpenMP threads
+103.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -417,18 +417,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1864.7704 -2087.0088 -2087.0088 15065.726 -15065.726
-Loop time of 0.016479 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163159 on 2 procs for 10 steps with 511 atoms
-97.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
410 1864.7704 -2087.0088 -2087.0088 15065.726 -15065.726
427 1864.7704 -2213.3045 -2213.3045 9422.5848 -9422.5848
-Loop time of 0.0228186 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0227466 on 2 procs for 17 steps with 511 atoms
-98.6% CPU use with 2 MPI tasks x no OpenMP threads
+103.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
@@ -437,18 +437,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2087.0088 -2087.0088 14620.879 -14620.879
420 1847.0559 -2091.0214 -2091.0214 14509.121 -14509.121
-Loop time of 0.0163176 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161581 on 2 procs for 10 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+105.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
420 1847.0559 -2091.0214 -2091.0214 14509.121 -14509.121
437 1847.0559 -2213.301 -2213.301 9297.437 -9297.437
-Loop time of 0.0226235 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0225631 on 2 procs for 17 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
@@ -457,18 +457,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2091.0214 -2091.0214 14185.938 -14185.938
430 1734.6218 -2087.5695 -2087.5695 13746.73 -13746.73
-Loop time of 0.016345 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016171 on 2 procs for 10 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
430 1734.6218 -2087.5695 -2087.5695 13746.73 -13746.73
448 1734.6218 -2213.3139 -2213.3139 8528.3177 -8528.3177
-Loop time of 0.0230641 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0230296 on 2 procs for 18 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 430
@@ -477,18 +477,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2087.5695 -2087.5695 14195.752 -14195.752
440 1762.3737 -2085.8966 -2085.8966 13666.566 -13666.566
-Loop time of 0.016362 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016203 on 2 procs for 10 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+98.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
440 1762.3737 -2085.8966 -2085.8966 13666.566 -13666.566
458 1762.3737 -2213.3164 -2213.3164 8719.155 -8719.155
-Loop time of 0.023664 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023499 on 2 procs for 18 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
@@ -497,18 +497,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2085.8966 -2085.8966 13924.986 -13924.986
450 1826.3133 -2088.4372 -2088.4372 13251.504 -13251.504
-Loop time of 0.0163209 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016156 on 2 procs for 10 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
450 1826.3133 -2088.4372 -2088.4372 13251.504 -13251.504
468 1826.3133 -2213.3161 -2213.3161 9156.4467 -9156.4467
-Loop time of 0.0238326 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0237422 on 2 procs for 18 steps with 511 atoms
-98.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
@@ -517,18 +517,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2088.4372 -2088.4372 13070.782 -13070.782
460 1715.5367 -2083.6266 -2083.6266 12817.275 -12817.275
-Loop time of 0.0164704 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163156 on 2 procs for 10 steps with 511 atoms
-97.1% CPU use with 2 MPI tasks x no OpenMP threads
+101.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
460 1715.5367 -2083.6266 -2083.6266 12817.275 -12817.275
477 1715.5367 -2213.3091 -2213.3091 8397.9452 -8397.9452
-Loop time of 0.022855 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0227876 on 2 procs for 17 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+98.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
@@ -537,18 +537,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2083.6266 -2083.6266 13397.375 -13397.375
470 1845.2632 -2087.3849 -2087.3849 13016.928 -13016.928
-Loop time of 0.0162101 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159991 on 2 procs for 10 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+96.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
470 1845.2632 -2087.3849 -2087.3849 13016.928 -13016.928
488 1845.2632 -2213.3158 -2213.3158 9287.188 -9287.188
-Loop time of 0.0237221 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023653 on 2 procs for 18 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+103.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
@@ -557,18 +557,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2087.3849 -2087.3849 12706.058 -12706.058
480 1767.5613 -2086.0057 -2086.0057 12461.902 -12461.902
-Loop time of 0.0160044 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159111 on 2 procs for 10 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
480 1767.5613 -2086.0057 -2086.0057 12461.902 -12461.902
497 1767.5613 -2213.3019 -2213.3019 8752.5633 -8752.5633
-Loop time of 0.023144 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0230539 on 2 procs for 17 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 480
@@ -577,18 +577,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2086.0057 -2086.0057 12684.693 -12684.693
490 1728.5749 -2081.9885 -2081.9885 12829.859 -12829.859
-Loop time of 0.0159925 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015859 on 2 procs for 10 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
490 1728.5749 -2081.9885 -2081.9885 12829.859 -12829.859
507 1728.5749 -2213.3014 -2213.3014 8485.7495 -8485.7495
-Loop time of 0.0233529 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0232804 on 2 procs for 17 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+98.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
@@ -597,18 +597,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2081.9885 -2081.9885 13320.411 -13320.411
500 1891.138 -2088.7374 -2088.7374 12386.297 -12386.297
-Loop time of 0.0160506 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158896 on 2 procs for 10 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
500 1891.138 -2088.7374 -2088.7374 12386.297 -12386.297
517 1891.138 -2213.3005 -2213.3005 9605.3107 -9605.3107
-Loop time of 0.0226851 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0225859 on 2 procs for 17 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -626,18 +626,18 @@ Step Temp PotEng c_pe Press v_press
480 1705.1513 -2080.7503 -2080.7503 13567.308 -13567.308
490 1869.8595 -2091.9679 -2091.9679 13839.486 -13839.486
500 1933.0389 -2096.6039 -2096.6039 14231.015 -14231.015
-Loop time of 0.165246 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.164507 on 2 procs for 100 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
500 1933.0389 -2096.6039 -2096.6039 14231.015 -14231.015
517 1933.0389 -2213.315 -2213.315 9887.6185 -9887.6185
-Loop time of 0.0234799 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0234082 on 2 procs for 17 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+102.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
@@ -655,18 +655,18 @@ Step Temp PotEng c_pe Press v_press
580 1722.8657 -2079.4914 -2079.4914 12116.463 -12116.463
590 1811.5465 -2085.5005 -2085.5005 13406.884 -13406.884
600 1880.4257 -2090.2274 -2090.2274 14426.745 -14426.745
-Loop time of 0.16203 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.161342 on 2 procs for 100 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
600 1880.4257 -2090.2274 -2090.2274 14426.745 -14426.745
617 1880.4257 -2213.3076 -2213.3076 9530.6422 -9530.6422
-Loop time of 0.0229514 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0228729 on 2 procs for 17 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -682,18 +682,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1779.0739 -2084.642 -2084.642 13566.665 -13566.665
-Loop time of 0.0156584 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0154223 on 2 procs for 10 steps with 511 atoms
-102.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
610 1779.0739 -2084.642 -2084.642 13566.665 -13566.665
627 1779.0739 -2213.3028 -2213.3028 8837.0481 -8837.0481
-Loop time of 0.0225086 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0224001 on 2 procs for 17 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
@@ -702,18 +702,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2084.642 -2084.642 13710.387 -13710.387
620 1873.2685 -2089.7057 -2089.7057 14011.757 -14011.757
-Loop time of 0.015733 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155458 on 2 procs for 10 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
620 1873.2685 -2089.7057 -2089.7057 14011.757 -14011.757
637 1873.2685 -2213.298 -2213.298 9482.1704 -9482.1704
-Loop time of 0.0223835 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0221825 on 2 procs for 17 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
@@ -722,18 +722,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2089.7057 -2089.7057 13508.544 -13508.544
630 1770.5193 -2088.0067 -2088.0067 14809.812 -14809.812
-Loop time of 0.015835 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155749 on 2 procs for 10 steps with 511 atoms
-101.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
630 1770.5193 -2088.0067 -2088.0067 14809.812 -14809.812
647 1770.5193 -2213.3067 -2213.3067 8776.5917 -8776.5917
-Loop time of 0.023828 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0237025 on 2 procs for 17 steps with 511 atoms
-100.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
@@ -742,18 +742,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2088.0067 -2088.0067 15012.287 -15012.287
640 1753.1865 -2085.1316 -2085.1316 15420.17 -15420.17
-Loop time of 0.0158006 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015646 on 2 procs for 10 steps with 511 atoms
-101.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
640 1753.1865 -2085.1316 -2085.1316 15420.17 -15420.17
656 1753.1865 -2213.2932 -2213.2932 8655.2954 -8655.2954
-Loop time of 0.0217109 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.021533 on 2 procs for 16 steps with 511 atoms
-101.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
@@ -762,18 +762,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2085.1316 -2085.1316 15741.688 -15741.688
650 1851.5744 -2088.7359 -2088.7359 15127.84 -15127.84
-Loop time of 0.0158992 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158114 on 2 procs for 10 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
650 1851.5744 -2088.7359 -2088.7359 15127.84 -15127.84
666 1851.5744 -2213.2954 -2213.2954 9329.5338 -9329.5338
-Loop time of 0.0217905 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0216684 on 2 procs for 16 steps with 511 atoms
-96.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
@@ -782,18 +782,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2088.7359 -2088.7359 14773.623 -14773.623
660 1808.1123 -2089.4878 -2089.4878 15030.51 -15030.51
-Loop time of 0.0161886 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161059 on 2 procs for 10 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
660 1808.1123 -2089.4878 -2089.4878 15030.51 -15030.51
677 1808.1123 -2213.308 -2213.308 9036.3682 -9036.3682
-Loop time of 0.0237371 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0236025 on 2 procs for 17 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+97.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 660
@@ -802,18 +802,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2089.4878 -2089.4878 14974.794 -14974.794
670 1863.6138 -2093.9193 -2093.9193 14916.355 -14916.355
-Loop time of 0.0161506 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160654 on 2 procs for 10 steps with 511 atoms
-102.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
670 1863.6138 -2093.9193 -2093.9193 14916.355 -14916.355
687 1863.6138 -2213.3079 -2213.3079 9417.8578 -9417.8578
-Loop time of 0.0236704 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0235889 on 2 procs for 17 steps with 511 atoms
-101.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
@@ -822,18 +822,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2093.9193 -2093.9193 14479.451 -14479.451
680 1788.6782 -2093.4379 -2093.4379 14765.795 -14765.795
-Loop time of 0.0161855 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161046 on 2 procs for 10 steps with 511 atoms
-101.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
680 1788.6782 -2093.4379 -2093.4379 14765.795 -14765.795
696 1788.6782 -2213.2918 -2213.2918 8900.4524 -8900.4524
-Loop time of 0.0224855 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0223596 on 2 procs for 16 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+98.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
@@ -842,18 +842,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2093.4379 -2093.4379 14843.554 -14843.554
690 1770.1871 -2091.7205 -2091.7205 13840.679 -13840.679
-Loop time of 0.01649 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163729 on 2 procs for 10 steps with 511 atoms
-97.0% CPU use with 2 MPI tasks x no OpenMP threads
+97.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
690 1770.1871 -2091.7205 -2091.7205 13840.679 -13840.679
707 1770.1871 -2213.3059 -2213.3059 8771.7717 -8771.7717
-Loop time of 0.0238445 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0236784 on 2 procs for 17 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
@@ -862,18 +862,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2091.7205 -2091.7205 14045.437 -14045.437
700 1767.5706 -2089.8124 -2089.8124 13796.838 -13796.838
-Loop time of 0.0169864 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0169075 on 2 procs for 10 steps with 511 atoms
-97.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
700 1767.5706 -2089.8124 -2089.8124 13796.838 -13796.838
717 1767.5706 -2213.3045 -2213.3045 8754.3739 -8754.3739
-Loop time of 0.0236945 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0235596 on 2 procs for 17 steps with 511 atoms
-94.9% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -891,18 +891,18 @@ Step Temp PotEng c_pe Press v_press
680 1834.674 -2093.021 -2093.021 13500.71 -13500.71
690 1690.9447 -2082.9537 -2082.9537 13775.138 -13775.138
700 1820.0293 -2090.8186 -2090.8186 13130.501 -13130.501
-Loop time of 0.168597 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167828 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
700 1820.0293 -2090.8186 -2090.8186 13130.501 -13130.501
717 1820.0293 -2213.3066 -2213.3066 9113.8976 -9113.8976
-Loop time of 0.0221891 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.021929 on 2 procs for 17 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
@@ -920,18 +920,18 @@ Step Temp PotEng c_pe Press v_press
780 1770.3649 -2081.7626 -2081.7626 11757.722 -11757.722
790 1754.3666 -2080.047 -2080.047 11580.453 -11580.453
800 1771.6498 -2080.4662 -2080.4662 11388.669 -11388.669
-Loop time of 0.168194 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.164738 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
800 1771.6498 -2080.4662 -2080.4662 11388.669 -11388.669
817 1771.6498 -2213.2995 -2213.2995 8782.1017 -8782.1017
-Loop time of 0.0232134 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0231171 on 2 procs for 17 steps with 511 atoms
-101.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
@@ -949,18 +949,18 @@ Step Temp PotEng c_pe Press v_press
880 1759.1888 -2076.6279 -2076.6279 12195.191 -12195.191
890 1832.2093 -2080.9836 -2080.9836 11659.889 -11659.889
900 1747.1163 -2074.902 -2074.902 11587.628 -11587.628
-Loop time of 0.172395 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.171727 on 2 procs for 100 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
900 1747.1163 -2074.902 -2074.902 11587.628 -11587.628
918 1747.1163 -2213.3043 -2213.3043 8613.9502 -8613.9502
-Loop time of 0.0238099 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0237255 on 2 procs for 18 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -976,18 +976,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1908.7048 -2085.301 -2085.301 12281.463 -12281.463
-Loop time of 0.0163164 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161626 on 2 procs for 10 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+95.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
910 1908.7048 -2085.301 -2085.301 12281.463 -12281.463
927 1908.7048 -2213.2978 -2213.2978 9725.1916 -9725.1916
-Loop time of 0.0230886 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022961 on 2 procs for 17 steps with 511 atoms
-97.4% CPU use with 2 MPI tasks x no OpenMP threads
+102.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
@@ -996,18 +996,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2085.301 -2085.301 11534.871 -11534.871
920 1774.7027 -2083.2357 -2083.2357 11097.876 -11097.876
-Loop time of 0.016414 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163095 on 2 procs for 10 steps with 511 atoms
-103.6% CPU use with 2 MPI tasks x no OpenMP threads
+101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
920 1774.7027 -2083.2357 -2083.2357 11097.876 -11097.876
937 1774.7027 -2213.2973 -2213.2973 8805.4812 -8805.4812
-Loop time of 0.0221729 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022063 on 2 procs for 17 steps with 511 atoms
-101.5% CPU use with 2 MPI tasks x no OpenMP threads
+102.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
@@ -1016,18 +1016,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2083.2357 -2083.2357 11271.619 -11271.619
930 1766.0612 -2080.5832 -2080.5832 11417.688 -11417.688
-Loop time of 0.015857 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157199 on 2 procs for 10 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
930 1766.0612 -2080.5832 -2080.5832 11417.688 -11417.688
948 1766.0612 -2213.311 -2213.311 8744.1641 -8744.1641
-Loop time of 0.0234575 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0233965 on 2 procs for 18 steps with 511 atoms
-102.3% CPU use with 2 MPI tasks x no OpenMP threads
+102.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 930
@@ -1036,18 +1036,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2080.5832 -2080.5832 11650.782 -11650.782
940 1912.5851 -2087.6092 -2087.6092 11589.366 -11589.366
-Loop time of 0.0161836 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016058 on 2 procs for 10 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+102.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
940 1912.5851 -2087.6092 -2087.6092 11589.366 -11589.366
957 1912.5851 -2213.3055 -2213.3055 9749.755 -9749.755
-Loop time of 0.0231328 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0230191 on 2 procs for 17 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
@@ -1056,18 +1056,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2087.6092 -2087.6092 10816.124 -10816.124
950 1755.8094 -2084.33 -2084.33 11831.713 -11831.713
-Loop time of 0.0161955 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016109 on 2 procs for 10 steps with 511 atoms
-101.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
950 1755.8094 -2084.33 -2084.33 11831.713 -11831.713
967 1755.8094 -2213.3089 -2213.3089 8675.7388 -8675.7388
-Loop time of 0.0221889 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.02212 on 2 procs for 17 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
@@ -1076,18 +1076,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2084.33 -2084.33 12135.217 -12135.217
960 1782.2936 -2082.7711 -2082.7711 11733.657 -11733.657
-Loop time of 0.016124 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160496 on 2 procs for 10 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
960 1782.2936 -2082.7711 -2082.7711 11733.657 -11733.657
978 1782.2936 -2213.3155 -2213.3155 8854.0315 -8854.0315
-Loop time of 0.0237033 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0235994 on 2 procs for 18 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
@@ -1096,18 +1096,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2082.7711 -2082.7711 11855.266 -11855.266
970 1762.4747 -2079.8722 -2079.8722 11474.135 -11474.135
-Loop time of 0.0164711 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163536 on 2 procs for 10 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
970 1762.4747 -2079.8722 -2079.8722 11474.135 -11474.135
988 1762.4747 -2213.3124 -2213.3124 8720.25 -8720.25
-Loop time of 0.0245912 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0243011 on 2 procs for 18 steps with 511 atoms
-101.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
@@ -1116,18 +1116,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2079.8722 -2079.8722 11731.862 -11731.862
980 1880.3067 -2084.7208 -2084.7208 12677.172 -12677.172
-Loop time of 0.016789 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016263 on 2 procs for 10 steps with 511 atoms
-101.2% CPU use with 2 MPI tasks x no OpenMP threads
+98.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
980 1880.3067 -2084.7208 -2084.7208 12677.172 -12677.172
997 1880.3067 -2213.31 -2213.31 9531.4404 -9531.4404
-Loop time of 0.0229175 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0227261 on 2 procs for 17 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
@@ -1136,18 +1136,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2084.7208 -2084.7208 12125.62 -12125.62
990 1723.7713 -2079.2551 -2079.2551 12302.453 -12302.453
-Loop time of 0.0164251 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159 on 2 procs for 10 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
990 1723.7713 -2079.2551 -2079.2551 12302.453 -12302.453
1007 1723.7713 -2213.2996 -2213.2996 8454.1149 -8454.1149
-Loop time of 0.0231168 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0229723 on 2 procs for 17 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+102.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
@@ -1156,18 +1156,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2079.2551 -2079.2551 12825.997 -12825.997
1000 1847.7229 -2081.9222 -2081.9222 12957.736 -12957.736
-Loop time of 0.0164881 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160503 on 2 procs for 10 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1847.7229 -2081.9222 -2081.9222 12957.736 -12957.736
1017 1847.7229 -2213.3063 -2213.3063 9309.0063 -9309.0063
-Loop time of 0.0231996 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0229845 on 2 procs for 17 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1185,18 +1185,18 @@ Step Temp PotEng c_pe Press v_press
980 1911.4025 -2084.8937 -2084.8937 11343.506 -11343.506
990 1745.7067 -2074.0508 -2074.0508 12534.315 -12534.315
1000 1762.9922 -2075.2681 -2075.2681 11917.56 -11917.56
-Loop time of 0.164181 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.160233 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1762.9922 -2075.2681 -2075.2681 11917.56 -11917.56
1018 1762.9922 -2213.3102 -2213.3102 8725.5481 -8725.5481
-Loop time of 0.0250759 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0248601 on 2 procs for 18 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
@@ -1214,18 +1214,18 @@ Step Temp PotEng c_pe Press v_press
1080 1730.3297 -2081.8193 -2081.8193 11654.812 -11654.812
1090 1880.0485 -2091.1202 -2091.1202 12095.103 -12095.103
1100 1844.0832 -2088.1365 -2088.1365 13143.118 -13143.118
-Loop time of 0.163697 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.162997 on 2 procs for 100 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1844.0832 -2088.1365 -2088.1365 13143.118 -13143.118
1117 1844.0832 -2213.3069 -2213.3069 9282.6658 -9282.6658
-Loop time of 0.0229831 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0228956 on 2 procs for 17 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1241,18 +1241,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1794.3288 -2076.4679 -2076.4679 13450.511 -13450.511
-Loop time of 0.0165975 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164354 on 2 procs for 10 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+97.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1794.3288 -2076.4679 -2076.4679 13450.511 -13450.511
1129 1794.3288 -2213.3091 -2213.3091 8940.536 -8940.536
-Loop time of 0.0253145 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0252564 on 2 procs for 19 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
@@ -1261,18 +1261,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2076.4679 -2076.4679 13489.461 -13489.461
1120 1788.3721 -2075.0221 -2075.0221 13009.449 -13009.449
-Loop time of 0.0170619 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165751 on 2 procs for 10 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+102.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1788.3721 -2075.0221 -2075.0221 13009.449 -13009.449
1138 1788.3721 -2213.3054 -2213.3054 8898.3926 -8898.3926
-Loop time of 0.0238135 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0235075 on 2 procs for 18 steps with 511 atoms
-100.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
@@ -1281,7 +1281,7 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2075.0221 -2075.0221 13089.31 -13089.31
1130 1856.4475 -2077.9978 -2077.9978 11851.549 -11851.549
-Loop time of 0.0169281 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016431 on 2 procs for 10 steps with 511 atoms
100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1290,9 +1290,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1856.4475 -2077.9978 -2077.9978 11851.549 -11851.549
1149 1856.4475 -2213.315 -2213.315 9368.9769 -9368.9769
-Loop time of 0.026729 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.026377 on 2 procs for 19 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
@@ -1301,18 +1301,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2077.9978 -2077.9978 11463.864 -11463.864
1140 1855.1642 -2080.8639 -2080.8639 12606.289 -12606.289
-Loop time of 0.0165421 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016052 on 2 procs for 10 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+102.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1855.1642 -2080.8639 -2080.8639 12606.289 -12606.289
1158 1855.1642 -2213.2941 -2213.2941 9347.2687 -9347.2687
-Loop time of 0.0243659 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0239896 on 2 procs for 18 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
@@ -1321,18 +1321,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2080.8639 -2080.8639 12227.418 -12227.418
1150 1754.1769 -2077.0391 -2077.0391 12898.982 -12898.982
-Loop time of 0.0165627 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159996 on 2 procs for 10 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1754.1769 -2077.0391 -2077.0391 12898.982 -12898.982
1172 1754.1769 -2213.2904 -2213.2904 8655.0917 -8655.0917
-Loop time of 0.0299563 on 2 procs for 22 steps with 511 atoms
+Loop time of 0.029557 on 2 procs for 22 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+98.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
@@ -1341,18 +1341,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2080.8639 -2080.8639 12227.418 -12227.418
1150 1753.8414 -2076.9412 -2076.9412 11701.088 -11701.088
-Loop time of 0.0165515 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159409 on 2 procs for 10 steps with 511 atoms
-102.7% CPU use with 2 MPI tasks x no OpenMP threads
+103.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1753.8414 -2076.9412 -2076.9412 11701.088 -11701.088
1168 1753.8414 -2213.3136 -2213.3136 8661.2896 -8661.2896
-Loop time of 0.0236095 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0231894 on 2 procs for 18 steps with 511 atoms
-101.6% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
@@ -1361,18 +1361,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2076.9412 -2076.9412 12018.108 -12018.108
1160 1797.7268 -2075.8409 -2075.8409 12196.235 -12196.235
-Loop time of 0.016489 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016089 on 2 procs for 10 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1797.7268 -2075.8409 -2075.8409 12196.235 -12196.235
1178 1797.7268 -2213.3065 -2213.3065 8964.5013 -8964.5013
-Loop time of 0.023643 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0234134 on 2 procs for 18 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
@@ -1381,18 +1381,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2075.8409 -2075.8409 12211.847 -12211.847
1170 1910.303 -2082.144 -2082.144 13529.404 -13529.404
-Loop time of 0.0165129 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.01633 on 2 procs for 10 steps with 511 atoms
-96.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1910.303 -2082.144 -2082.144 13529.404 -13529.404
1188 1910.303 -2213.3042 -2213.3042 9733.1104 -9733.1104
-Loop time of 0.0237606 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0237131 on 2 procs for 18 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
@@ -1401,18 +1401,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2082.144 -2082.144 12771.836 -12771.836
1180 1807.6278 -2081.7394 -2081.7394 11821.393 -11821.393
-Loop time of 0.0166276 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164459 on 2 procs for 10 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1807.6278 -2081.7394 -2081.7394 11821.393 -11821.393
1198 1807.6278 -2213.3074 -2213.3074 9030.6138 -9030.6138
-Loop time of 0.0227215 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0225091 on 2 procs for 18 steps with 511 atoms
-101.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
@@ -1421,18 +1421,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2081.7394 -2081.7394 11769.005 -11769.005
1190 1807.6912 -2081.3402 -2081.3402 12029.101 -12029.101
-Loop time of 0.01613 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159824 on 2 procs for 10 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1807.6912 -2081.3402 -2081.3402 12029.101 -12029.101
1208 1807.6912 -2213.3068 -2213.3068 9028.9158 -9028.9158
-Loop time of 0.0239453 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023844 on 2 procs for 18 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
@@ -1441,18 +1441,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2081.3402 -2081.3402 11976.277 -11976.277
1200 1772.405 -2078.6293 -2078.6293 11504.588 -11504.588
-Loop time of 0.016217 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016094 on 2 procs for 10 steps with 511 atoms
-98.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1772.405 -2078.6293 -2078.6293 11504.588 -11504.588
1218 1772.405 -2213.3045 -2213.3045 8788.2922 -8788.2922
-Loop time of 0.0237031 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0236485 on 2 procs for 18 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1470,18 +1470,18 @@ Step Temp PotEng c_pe Press v_press
1180 1837.9004 -2077.9128 -2077.9128 12473.398 -12473.398
1190 1840.7383 -2077.7693 -2077.7693 12605.625 -12605.625
1200 1914.287 -2082.3787 -2082.3787 12904.92 -12904.92
-Loop time of 0.16403 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.162902 on 2 procs for 100 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1914.287 -2082.3787 -2082.3787 12904.92 -12904.92
1217 1914.287 -2213.3177 -2213.3177 9761.94 -9761.94
-Loop time of 0.0227566 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0226021 on 2 procs for 17 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
@@ -1499,7 +1499,7 @@ Step Temp PotEng c_pe Press v_press
1280 1901.5756 -2074.8648 -2074.8648 11896.27 -11896.27
1290 1965.3902 -2079.7594 -2079.7594 11425.6 -11425.6
1300 1895.3333 -2076.0534 -2076.0534 12322.239 -12322.239
-Loop time of 0.170005 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.169423 on 2 procs for 100 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1508,9 +1508,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1895.3333 -2076.0534 -2076.0534 12322.239 -12322.239
1317 1895.3333 -2213.3039 -2213.3039 9628.1103 -9628.1103
-Loop time of 0.0236719 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0235851 on 2 procs for 17 steps with 511 atoms
-97.1% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1300
@@ -1528,18 +1528,18 @@ Step Temp PotEng c_pe Press v_press
1380 1845.2701 -2075.395 -2075.395 10331.317 -10331.317
1390 1878.5464 -2078.1238 -2078.1238 11915.087 -11915.087
1400 2058.1602 -2090.5677 -2090.5677 11865.763 -11865.763
-Loop time of 0.168836 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167177 on 2 procs for 100 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2058.1602 -2090.5677 -2090.5677 11865.763 -11865.763
1417 2058.1602 -2213.2846 -2213.2846 10753.332 -10753.332
-Loop time of 0.0229449 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0228987 on 2 procs for 17 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1555,18 +1555,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1827.9341 -2076.0048 -2076.0048 11091.717 -11091.717
-Loop time of 0.0162501 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160646 on 2 procs for 10 steps with 511 atoms
-98.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1827.9341 -2076.0048 -2076.0048 11091.717 -11091.717
1427 1827.9341 -2213.3006 -2213.3006 9169.3452 -9169.3452
-Loop time of 0.0237296 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0236095 on 2 procs for 17 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1410
@@ -1575,18 +1575,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2076.0048 -2076.0048 10899.863 -10899.863
1420 1826.4372 -2078.2126 -2078.2126 11205.832 -11205.832
-Loop time of 0.0162556 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160301 on 2 procs for 10 steps with 511 atoms
-98.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1826.4372 -2078.2126 -2078.2126 11205.832 -11205.832
1437 1826.4372 -2213.3007 -2213.3007 9159.7965 -9159.7965
-Loop time of 0.0222255 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0221051 on 2 procs for 17 steps with 511 atoms
-103.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
@@ -1595,18 +1595,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2078.2126 -2078.2126 11024.259 -11024.259
1430 1759.3512 -2075.9084 -2075.9084 11824.146 -11824.146
-Loop time of 0.016296 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161622 on 2 procs for 10 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1759.3512 -2075.9084 -2075.9084 11824.146 -11824.146
1447 1759.3512 -2213.3 -2213.3 8704.4413 -8704.4413
-Loop time of 0.022647 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0225326 on 2 procs for 17 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
@@ -1615,18 +1615,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2075.9084 -2075.9084 12103.324 -12103.324
1440 1874.7141 -2081.2001 -2081.2001 12071.563 -12071.563
-Loop time of 0.016377 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162454 on 2 procs for 10 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1874.7141 -2081.2001 -2081.2001 12071.563 -12071.563
1458 1874.7141 -2213.3151 -2213.3151 9489.1719 -9489.1719
-Loop time of 0.0236365 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0235379 on 2 procs for 18 steps with 511 atoms
-95.2% CPU use with 2 MPI tasks x no OpenMP threads
+95.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
@@ -1635,18 +1635,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2081.2001 -2081.2001 11558.421 -11558.421
1450 1707.8783 -2075.4411 -2075.4411 11922.325 -11922.325
-Loop time of 0.0166731 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016546 on 2 procs for 10 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+93.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1707.8783 -2075.4411 -2075.4411 11922.325 -11922.325
1467 1707.8783 -2213.3064 -2213.3064 8345.7821 -8345.7821
-Loop time of 0.0229146 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0228117 on 2 procs for 17 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
@@ -1655,18 +1655,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2075.4411 -2075.4411 12555.023 -12555.023
1460 1804.5585 -2076.001 -2076.001 12948.752 -12948.752
-Loop time of 0.0165596 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164845 on 2 procs for 10 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1804.5585 -2076.001 -2076.001 12948.752 -12948.752
1477 1804.5585 -2213.3083 -2213.3083 9010.9224 -9010.9224
-Loop time of 0.0233625 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0232245 on 2 procs for 17 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
@@ -1675,18 +1675,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2076.001 -2076.001 12917.444 -12917.444
1470 1769.9141 -2074.2381 -2074.2381 11725.762 -11725.762
-Loop time of 0.0163419 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016185 on 2 procs for 10 steps with 511 atoms
-104.0% CPU use with 2 MPI tasks x no OpenMP threads
+95.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1769.9141 -2074.2381 -2074.2381 11725.762 -11725.762
1488 1769.9141 -2213.3065 -2213.3065 8771.6996 -8771.6996
-Loop time of 0.0248921 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0246665 on 2 procs for 18 steps with 511 atoms
-98.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
@@ -1695,18 +1695,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2074.2381 -2074.2381 11932.394 -11932.394
1480 1877.0657 -2079.5479 -2079.5479 12641.694 -12641.694
-Loop time of 0.0163355 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162176 on 2 procs for 10 steps with 511 atoms
-101.0% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1877.0657 -2079.5479 -2079.5479 12641.694 -12641.694
1498 1877.0657 -2213.3155 -2213.3155 9507.9339 -9507.9339
-Loop time of 0.0245271 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0243585 on 2 procs for 18 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
@@ -1715,18 +1715,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2079.5479 -2079.5479 12112.401 -12112.401
1490 1740.4531 -2075.8361 -2075.8361 12143.035 -12143.035
-Loop time of 0.0166579 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165451 on 2 procs for 10 steps with 511 atoms
-102.0% CPU use with 2 MPI tasks x no OpenMP threads
+96.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1740.4531 -2075.8361 -2075.8361 12143.035 -12143.035
1507 1740.4531 -2213.3013 -2213.3013 8568.745 -8568.745
-Loop time of 0.0243475 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0241785 on 2 procs for 17 steps with 511 atoms
-98.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
@@ -1735,18 +1735,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2075.8361 -2075.8361 12552.007 -12552.007
1500 1865.5056 -2080.3772 -2080.3772 12596.993 -12596.993
-Loop time of 0.0168359 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0167425 on 2 procs for 10 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1865.5056 -2080.3772 -2080.3772 12596.993 -12596.993
1518 1865.5056 -2213.317 -2213.317 9426.9106 -9426.9106
-Loop time of 0.0254381 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0252526 on 2 procs for 18 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+101.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1764,18 +1764,18 @@ Step Temp PotEng c_pe Press v_press
1480 1794.6837 -2080.3923 -2080.3923 11799.95 -11799.95
1490 1798.6926 -2081.3741 -2081.3741 12222.274 -12222.274
1500 1735.077 -2077.8535 -2077.8535 11959.591 -11959.591
-Loop time of 0.169361 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.16826 on 2 procs for 100 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1735.077 -2077.8535 -2077.8535 11959.591 -11959.591
1517 1735.077 -2213.3068 -2213.3068 8531.9697 -8531.9697
-Loop time of 0.0227406 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022454 on 2 procs for 17 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
@@ -1793,16 +1793,16 @@ Step Temp PotEng c_pe Press v_press
1580 1808.763 -2087.6197 -2087.6197 13171.18 -13171.18
1590 1773.8614 -2085.9923 -2085.9923 12595.436 -12595.436
1600 1771.0175 -2086.4398 -2086.4398 11929.008 -11929.008
-Loop time of 0.172025 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166124 on 2 procs for 100 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1771.0175 -2086.4398 -2086.4398 11929.008 -11929.008
1618 1771.0175 -2213.3032 -2213.3032 8776.8174 -8776.8174
-Loop time of 0.0242698 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0237586 on 2 procs for 18 steps with 511 atoms
98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
@@ -1822,18 +1822,18 @@ Step Temp PotEng c_pe Press v_press
1680 1772.6277 -2087.4539 -2087.4539 13279.288 -13279.288
1690 1835.326 -2091.4833 -2091.4833 11730.777 -11730.777
1700 1827.5837 -2090.8956 -2090.8956 11320.78 -11320.78
-Loop time of 0.165746 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.162481 on 2 procs for 100 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1827.5837 -2090.8956 -2090.8956 11320.78 -11320.78
1717 1827.5837 -2213.2966 -2213.2966 9165.6418 -9165.6418
-Loop time of 0.0225986 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0225496 on 2 procs for 17 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
@@ -1851,18 +1851,18 @@ Step Temp PotEng c_pe Press v_press
1780 1854.8082 -2086.7481 -2086.7481 13687.174 -13687.174
1790 1906.1518 -2088.5392 -2088.5392 14217.685 -14217.685
1800 1845.0055 -2082.9776 -2082.9776 13954.597 -13954.597
-Loop time of 0.166075 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.164915 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1845.0055 -2082.9776 -2082.9776 13954.597 -13954.597
1817 1845.0055 -2213.3059 -2213.3059 9289.4874 -9289.4874
-Loop time of 0.022104 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.021944 on 2 procs for 17 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
@@ -1880,18 +1880,18 @@ Step Temp PotEng c_pe Press v_press
1880 1837.3949 -2075.2995 -2075.2995 13130.83 -13130.83
1890 1860.4839 -2076.5602 -2076.5602 12975.533 -12975.533
1900 1842.3036 -2075.1927 -2075.1927 12321.27 -12321.27
-Loop time of 0.168062 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.163481 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1842.3036 -2075.1927 -2075.1927 12321.27 -12321.27
1918 1842.3036 -2213.3071 -2213.3071 9267.4039 -9267.4039
-Loop time of 0.025455 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0249171 on 2 procs for 18 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
@@ -1909,7 +1909,7 @@ Step Temp PotEng c_pe Press v_press
1980 1867.5949 -2080.3378 -2080.3378 13500.908 -13500.908
1990 1900.9708 -2082.9437 -2082.9437 13203.771 -13203.771
2000 1846.7057 -2079.8684 -2079.8684 13038.962 -13038.962
-Loop time of 0.166333 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.164872 on 2 procs for 100 steps with 511 atoms
99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1918,9 +1918,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1846.7057 -2079.8684 -2079.8684 13038.962 -13038.962
2018 1846.7057 -2213.313 -2213.313 9294.7894 -9294.7894
-Loop time of 0.0251534 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0250945 on 2 procs for 18 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -1936,18 +1936,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1796.541 -2083.2984 -2083.2984 12200.004 -12200.004
-Loop time of 0.0161874 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161104 on 2 procs for 10 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1796.541 -2083.2984 -2083.2984 12200.004 -12200.004
2027 1796.541 -2213.3095 -2213.3095 8952.928 -8952.928
-Loop time of 0.0219574 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0218184 on 2 procs for 17 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
@@ -1956,18 +1956,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2083.2984 -2083.2984 12223.76 -12223.76
2020 1866.2236 -2088.2088 -2088.2088 13143.892 -13143.892
-Loop time of 0.0164015 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163221 on 2 procs for 10 steps with 511 atoms
-97.5% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1866.2236 -2088.2088 -2088.2088 13143.892 -13143.892
2037 1866.2236 -2213.3167 -2213.3167 9431.6184 -9431.6184
-Loop time of 0.023483 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0233465 on 2 procs for 17 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+102.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
@@ -1976,18 +1976,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2088.2088 -2088.2088 12689.064 -12689.064
2030 1840.7744 -2091.4781 -2091.4781 11873.352 -11873.352
-Loop time of 0.0160555 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015955 on 2 procs for 10 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1840.7744 -2091.4781 -2091.4781 11873.352 -11873.352
2047 1840.7744 -2213.3107 -2213.3107 9250.3993 -9250.3993
-Loop time of 0.0234439 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.023263 on 2 procs for 17 steps with 511 atoms
-102.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
@@ -1996,18 +1996,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2091.4781 -2091.4781 11593.31 -11593.31
2040 1774.5994 -2090.3837 -2090.3837 12527.692 -12527.692
-Loop time of 0.0157204 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156195 on 2 procs for 10 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1774.5994 -2090.3837 -2090.3837 12527.692 -12527.692
2057 1774.5994 -2213.3125 -2213.3125 8801.2805 -8801.2805
-Loop time of 0.0225747 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0224586 on 2 procs for 17 steps with 511 atoms
-97.4% CPU use with 2 MPI tasks x no OpenMP threads
+97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -2016,18 +2016,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2090.3837 -2090.3837 12702.145 -12702.145
2050 1754.8258 -2087.9592 -2087.9592 12374.555 -12374.555
-Loop time of 0.0158145 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015636 on 2 procs for 10 steps with 511 atoms
-101.2% CPU use with 2 MPI tasks x no OpenMP threads
+95.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1754.8258 -2087.9592 -2087.9592 12374.555 -12374.555
2067 1754.8258 -2213.3071 -2213.3071 8663.5099 -8663.5099
-Loop time of 0.0220449 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0219738 on 2 procs for 17 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
@@ -2036,18 +2036,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2087.9592 -2087.9592 12684.814 -12684.814
2060 1732.9045 -2084.0166 -2084.0166 12837.336 -12837.336
-Loop time of 0.0159121 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157635 on 2 procs for 10 steps with 511 atoms
-97.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1732.9045 -2084.0166 -2084.0166 12837.336 -12837.336
2077 1732.9045 -2213.3164 -2213.3164 8516.646 -8516.646
-Loop time of 0.0229856 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0228236 on 2 procs for 17 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2060
@@ -2056,18 +2056,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2084.0166 -2084.0166 13298.153 -13298.153
2070 1767.2959 -2082.3052 -2082.3052 12802.142 -12802.142
-Loop time of 0.016125 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159905 on 2 procs for 10 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1767.2959 -2082.3052 -2082.3052 12802.142 -12802.142
2087 1767.2959 -2213.3142 -2213.3142 8751.697 -8751.697
-Loop time of 0.0222704 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0221524 on 2 procs for 17 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
@@ -2076,18 +2076,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2082.3052 -2082.3052 13026.756 -13026.756
2080 1803.1762 -2082.9567 -2082.9567 12610.424 -12610.424
-Loop time of 0.0160565 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015908 on 2 procs for 10 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1803.1762 -2082.9567 -2082.9567 12610.424 -12610.424
2096 1803.1762 -2213.3045 -2213.3045 8995.7209 -8995.7209
-Loop time of 0.023216 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0230615 on 2 procs for 16 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+97.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
@@ -2096,18 +2096,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2082.9567 -2082.9567 12588.61 -12588.61
2090 1768.8968 -2081.3166 -2081.3166 12584.029 -12584.029
-Loop time of 0.016318 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162405 on 2 procs for 10 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1768.8968 -2081.3166 -2081.3166 12584.029 -12584.029
2106 1768.8968 -2213.3018 -2213.3018 8759.485 -8759.485
-Loop time of 0.021794 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0216439 on 2 procs for 16 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+97.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
@@ -2116,18 +2116,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2081.3166 -2081.3166 12797.648 -12797.648
2100 1798.8501 -2081.6286 -2081.6286 12456.599 -12456.599
-Loop time of 0.0163186 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162351 on 2 procs for 10 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1798.8501 -2081.6286 -2081.6286 12456.599 -12456.599
2117 1798.8501 -2213.3158 -2213.3158 8968.5283 -8968.5283
-Loop time of 0.023095 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0229766 on 2 procs for 17 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2145,18 +2145,18 @@ Step Temp PotEng c_pe Press v_press
2080 1851.9328 -2088.6821 -2088.6821 12455.428 -12455.428
2090 1704.4903 -2079.4816 -2079.4816 12454.382 -12454.382
2100 1757.2871 -2083.4355 -2083.4355 12381.356 -12381.356
-Loop time of 0.162387 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.161373 on 2 procs for 100 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1757.2871 -2083.4355 -2083.4355 12381.356 -12381.356
2116 1757.2871 -2213.3063 -2213.3063 8686.4518 -8686.4518
-Loop time of 0.022707 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0226495 on 2 procs for 16 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
@@ -2166,27 +2166,27 @@ Step Temp PotEng c_pe Press v_press
2100 1757.2871 -2082.5424 -2082.5424 12845.786 -12845.786
PRD done
-Loop time of 7.46507 on 2 procs for 16 steps with 511 atoms
+Loop time of 7.42888 on 2 procs for 16 steps with 511 atoms
-102.0% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
PRD stats:
- Dephase time (%) = 1.16844 (15.6522)
- Dynamics time (%) = 3.34037 (44.7468)
- Quench time (%) = 2.11267 (28.3007)
- Comm time (%) = 0.378878 (5.07534)
+ Dephase time (%) = 1.15508 (15.5485)
+ Dynamics time (%) = 3.30214 (44.45)
+ Quench time (%) = 2.10064 (28.2767)
+ Comm time (%) = 0.413431 (5.56519)
Output time (%) = 0 (0)
- Other time (%) = 0.903373 (12.1013)
+ Other time (%) = 0.930046 (12.5193)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 5.9979 | 6.0935 | 6.1891 | 3.9 | 81.63
-Neigh | 0.083558 | 0.084378 | 0.085197 | 0.3 | 1.13
-Comm | 0.23942 | 0.33696 | 0.43451 | 16.8 | 4.51
-Output | 0.018361 | 0.018493 | 0.018625 | 0.1 | 0.25
-Modify | 0.027678 | 0.028359 | 0.029039 | 0.4 | 0.38
-Other | | 0.9034 | | | 12.10
+Pair | 5.9013 | 6.0327 | 6.1642 | 5.4 | 81.21
+Neigh | 0.08381 | 0.084967 | 0.086123 | 0.4 | 1.14
+Comm | 0.2012 | 0.33509 | 0.46898 | 23.1 | 4.51
+Output | 0.018105 | 0.018258 | 0.018411 | 0.1 | 0.25
+Modify | 0.027061 | 0.027802 | 0.028543 | 0.4 | 0.37
+Other | | 0.93 | | | 12.52
Nlocal: 255.5 ave 259 max 252 min
Histogram: 1 0 0 0 0 0 0 0 0 1
diff --git a/examples/prd/screen.29Sep16.prd.g++.8.2 b/examples/prd/screen.5Oct16.prd.g++.8.2
similarity index 83%
rename from examples/prd/screen.29Sep16.prd.g++.8.2
rename to examples/prd/screen.5Oct16.prd.g++.8.2
index 334853d6418ae918a7a94dbb15e4ac1d5c61ed72..5149e8332cd77f3eb480ea84fa2cc5f47f3f4342 100644
--- a/examples/prd/screen.29Sep16.prd.g++.8.2
+++ b/examples/prd/screen.5Oct16.prd.g++.8.2
@@ -1,4 +1,4 @@
-LAMMPS (28 Sep 2016)
+LAMMPS (5 Oct 2016)
Processor partition = 2
Lattice spacing in x,y,z = 5.431 5.431 5.431
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
@@ -32,20 +32,20 @@ Step Temp E_pair E_mol TotEng Press
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
-Loop time of 0.140352 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.139851 on 2 procs for 100 steps with 511 atoms
-Performance: 61.560 ns/day, 0.390 hours/ns, 712.494 timesteps/s
+Performance: 61.780 ns/day, 0.388 hours/ns, 715.045 timesteps/s
99.4% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.12585 | 0.13135 | 0.13686 | 1.5 | 93.59
-Neigh | 0.00081706 | 0.00082898 | 0.0008409 | 0.0 | 0.59
-Comm | 0.0012794 | 0.0067912 | 0.012303 | 6.7 | 4.84
-Output | 0.00012755 | 0.00012803 | 0.00012851 | 0.0 | 0.09
-Modify | 0.00099158 | 0.00099182 | 0.00099206 | 0.0 | 0.71
-Other | | 0.000257 | | | 0.18
+Pair | 0.12548 | 0.13091 | 0.13635 | 1.5 | 93.61
+Neigh | 0.00081897 | 0.00083244 | 0.00084591 | 0.0 | 0.60
+Comm | 0.0012796 | 0.0067179 | 0.012156 | 6.6 | 4.80
+Output | 0.00012684 | 0.00012732 | 0.00012779 | 0.0 | 0.09
+Modify | 0.00099468 | 0.00099695 | 0.00099921 | 0.0 | 0.71
+Other | | 0.0002627 | | | 0.19
Nlocal: 255.5 ave 260 max 251 min
Histogram: 1 0 0 0 0 0 0 0 0 1
@@ -75,9 +75,9 @@ Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
-Loop time of 0.0179805 on 2 procs for 14 steps with 511 atoms
+Loop time of 0.0178235 on 2 procs for 14 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+101.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -93,9 +93,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1452.5637 -2126.4895 -2126.4895 17036.042 -17036.042
-Loop time of 0.0148299 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0147669 on 2 procs for 10 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -103,9 +103,9 @@ Step Temp PotEng c_pe Press v_press
110 1452.5637 -2126.4895 -2126.4895 17036.042 -17036.042
120 1452.5637 -2211.3968 -2211.3968 9956.837 -9956.837
125 1452.5637 -2211.6352 -2211.6352 9948.3649 -9948.3649
-Loop time of 0.019001 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0189834 on 2 procs for 15 steps with 511 atoms
-97.3% CPU use with 2 MPI tasks x no OpenMP threads
+102.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
@@ -114,9 +114,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2126.4895 -2126.4895 19422.258 -19422.258
120 1711.9489 -2118.2925 -2118.2925 19240.237 -19240.237
-Loop time of 0.014735 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0146649 on 2 procs for 10 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -124,9 +124,9 @@ Step Temp PotEng c_pe Press v_press
120 1711.9489 -2118.2925 -2118.2925 19240.237 -19240.237
130 1711.9489 -2211.3166 -2211.3166 11727.334 -11727.334
135 1711.9489 -2211.6287 -2211.6287 11727.24 -11727.24
-Loop time of 0.01967 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.019664 on 2 procs for 15 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
@@ -135,9 +135,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2118.2925 -2118.2925 19844.978 -19844.978
130 1815.5485 -2117.2184 -2117.2184 19167.32 -19167.32
-Loop time of 0.0156648 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155931 on 2 procs for 10 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -145,9 +145,9 @@ Step Temp PotEng c_pe Press v_press
130 1815.5485 -2117.2184 -2117.2184 19167.32 -19167.32
140 1815.5485 -2211.3653 -2211.3653 12454.016 -12454.016
145 1815.5485 -2211.6325 -2211.6325 12436.483 -12436.483
-Loop time of 0.0189309 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.018919 on 2 procs for 15 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
@@ -156,9 +156,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2117.2184 -2117.2184 19060.532 -19060.532
140 1741.161 -2111.5203 -2111.5203 18640.088 -18640.088
-Loop time of 0.0154295 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015367 on 2 procs for 10 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -166,9 +166,9 @@ Step Temp PotEng c_pe Press v_press
140 1741.161 -2111.5203 -2111.5203 18640.088 -18640.088
150 1741.161 -2211.3384 -2211.3384 11946.356 -11946.356
155 1741.161 -2211.6305 -2211.6305 11931.998 -11931.998
-Loop time of 0.0191238 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0190651 on 2 procs for 15 steps with 511 atoms
-96.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
@@ -177,9 +177,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2111.5203 -2111.5203 19044.198 -19044.198
150 1778.7851 -2108.4324 -2108.4324 18053.159 -18053.159
-Loop time of 0.015656 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155956 on 2 procs for 10 steps with 511 atoms
-102.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -187,9 +187,9 @@ Step Temp PotEng c_pe Press v_press
150 1778.7851 -2108.4324 -2108.4324 18053.159 -18053.159
160 1778.7851 -2211.1639 -2211.1639 11356.356 -11356.356
167 1778.7851 -2211.7673 -2211.7673 10695.55 -10695.55
-Loop time of 0.0216448 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0216254 on 2 procs for 17 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
@@ -198,9 +198,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2111.5203 -2111.5203 19044.198 -19044.198
150 1745.8362 -2106.377 -2106.377 19074.685 -19074.685
-Loop time of 0.0157363 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156739 on 2 procs for 10 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -208,9 +208,9 @@ Step Temp PotEng c_pe Press v_press
150 1745.8362 -2106.377 -2106.377 19074.685 -19074.685
160 1745.8362 -2211.3267 -2211.3267 12000.744 -12000.744
165 1745.8362 -2211.6275 -2211.6275 11954.413 -11954.413
-Loop time of 0.0186729 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.018636 on 2 procs for 15 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 150
@@ -219,9 +219,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2106.377 -2106.377 19446.685 -19446.685
160 1797.8926 -2104.7328 -2104.7328 19050.224 -19050.224
-Loop time of 0.0150499 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0150702 on 2 procs for 10 steps with 511 atoms
-96.3% CPU use with 2 MPI tasks x no OpenMP threads
+96.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -229,9 +229,9 @@ Step Temp PotEng c_pe Press v_press
160 1797.8926 -2104.7328 -2104.7328 19050.224 -19050.224
170 1797.8926 -2211.3148 -2211.3148 12374.702 -12374.702
175 1797.8926 -2211.6258 -2211.6258 12316.757 -12316.757
-Loop time of 0.0188 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.018774 on 2 procs for 15 steps with 511 atoms
-95.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -240,9 +240,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1779.4237 -2101.9285 -2101.9285 17827.899 -17827.899
-Loop time of 0.015152 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0151551 on 2 procs for 10 steps with 511 atoms
-95.7% CPU use with 2 MPI tasks x no OpenMP threads
+102.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -250,9 +250,9 @@ Step Temp PotEng c_pe Press v_press
170 1779.4237 -2101.9285 -2101.9285 17827.899 -17827.899
180 1779.4237 -2212.8268 -2212.8268 8991.5497 -8991.5497
186 1779.4237 -2213.288 -2213.288 8839.9612 -8839.9612
-Loop time of 0.0200936 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0200541 on 2 procs for 16 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -261,9 +261,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1825.6056 -2105.0225 -2105.0225 17874.353 -17874.353
-Loop time of 0.0150549 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0150495 on 2 procs for 10 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -272,9 +272,9 @@ Step Temp PotEng c_pe Press v_press
180 1825.6056 -2211.4336 -2211.4336 10868.159 -10868.159
190 1825.6056 -2213.0286 -2213.0286 9175.051 -9175.051
194 1825.6056 -2213.3066 -2213.3066 9157.975 -9157.975
-Loop time of 0.0291591 on 2 procs for 24 steps with 511 atoms
+Loop time of 0.0291615 on 2 procs for 24 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -283,9 +283,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1726.024 -2098.545 -2098.545 18139.746 -18139.746
-Loop time of 0.015156 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0152769 on 2 procs for 10 steps with 511 atoms
-102.3% CPU use with 2 MPI tasks x no OpenMP threads
+98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -293,9 +293,9 @@ Step Temp PotEng c_pe Press v_press
170 1726.024 -2098.545 -2098.545 18139.746 -18139.746
180 1726.024 -2212.1779 -2212.1779 8746.1283 -8746.1283
187 1726.024 -2213.3034 -2213.3034 8466.592 -8466.592
-Loop time of 0.0206215 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.020601 on 2 procs for 17 steps with 511 atoms
-97.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -304,9 +304,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2104.7328 -2104.7328 19064.698 -19064.698
170 1783.7103 -2102.3428 -2102.3428 18183.375 -18183.375
-Loop time of 0.015336 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0153151 on 2 procs for 10 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -314,9 +314,9 @@ Step Temp PotEng c_pe Press v_press
170 1783.7103 -2102.3428 -2102.3428 18183.375 -18183.375
180 1783.7103 -2211.2859 -2211.2859 12246.858 -12246.858
185 1783.7103 -2211.6258 -2211.6258 12222.36 -12222.36
-Loop time of 0.0191009 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0190809 on 2 procs for 15 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -325,9 +325,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2102.3428 -2102.3428 18295.254 -18295.254
180 1803.1076 -2101.2582 -2101.2582 17350.035 -17350.035
-Loop time of 0.0158384 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015852 on 2 procs for 10 steps with 511 atoms
-101.0% CPU use with 2 MPI tasks x no OpenMP threads
+97.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -335,9 +335,9 @@ Step Temp PotEng c_pe Press v_press
180 1803.1076 -2101.2582 -2101.2582 17350.035 -17350.035
190 1803.1076 -2212.1498 -2212.1498 9305.4908 -9305.4908
197 1803.1076 -2213.2979 -2213.2979 9000.2238 -9000.2238
-Loop time of 0.0212011 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0211655 on 2 procs for 17 steps with 511 atoms
-96.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -346,9 +346,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2102.3428 -2102.3428 18295.254 -18295.254
180 1833.3788 -2103.3293 -2103.3293 17800.416 -17800.416
-Loop time of 0.0155137 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155339 on 2 procs for 10 steps with 511 atoms
-96.7% CPU use with 2 MPI tasks x no OpenMP threads
+103.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -356,9 +356,9 @@ Step Temp PotEng c_pe Press v_press
180 1833.3788 -2103.3293 -2103.3293 17800.416 -17800.416
190 1833.3788 -2211.2378 -2211.2378 12579.47 -12579.47
196 1833.3788 -2211.6362 -2211.6362 12560.464 -12560.464
-Loop time of 0.0194066 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.019381 on 2 procs for 16 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -367,9 +367,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2103.3293 -2103.3293 17571.168 -17571.168
190 1759.5465 -2099.509 -2099.509 16791.931 -16791.931
-Loop time of 0.0155711 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155549 on 2 procs for 10 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -377,9 +377,9 @@ Step Temp PotEng c_pe Press v_press
190 1759.5465 -2099.509 -2099.509 16791.931 -16791.931
200 1759.5465 -2211.241 -2211.241 12048.423 -12048.423
206 1759.5465 -2211.6368 -2211.6368 12059.931 -12059.931
-Loop time of 0.0194139 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0193939 on 2 procs for 16 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
@@ -388,18 +388,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2099.509 -2099.509 17069.768 -17069.768
200 1778.9865 -2097.004 -2097.004 17039.939 -17039.939
-Loop time of 0.015929 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015955 on 2 procs for 10 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1778.9865 -2097.004 -2097.004 17039.939 -17039.939
218 1778.9865 -2211.6397 -2211.6397 12208.569 -12208.569
-Loop time of 0.021574 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0215309 on 2 procs for 18 steps with 511 atoms
-102.0% CPU use with 2 MPI tasks x no OpenMP threads
+97.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -417,7 +417,7 @@ Step Temp PotEng c_pe Press v_press
180 1872.8115 -2092.0978 -2092.0978 14406.259 -14406.259
190 1839.5274 -2088.2827 -2088.2827 15688.422 -15688.422
200 1811.0276 -2084.9834 -2084.9834 16266.518 -16266.518
-Loop time of 0.161662 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.161116 on 2 procs for 100 steps with 511 atoms
100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -426,9 +426,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1811.0276 -2084.9834 -2084.9834 16266.518 -16266.518
222 1811.0276 -2213.3026 -2213.3026 9058.9837 -9058.9837
-Loop time of 0.027863 on 2 procs for 22 steps with 511 atoms
+Loop time of 0.0276699 on 2 procs for 22 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
@@ -446,18 +446,18 @@ Step Temp PotEng c_pe Press v_press
280 1907.5962 -2081.8615 -2081.8615 12017.786 -12017.786
290 1865.2516 -2077.9155 -2077.9155 14698.942 -14698.942
300 1918.5042 -2080.4408 -2080.4408 16496.591 -16496.591
-Loop time of 0.165154 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.164397 on 2 procs for 100 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
300 1918.5042 -2080.4408 -2080.4408 16496.591 -16496.591
317 1918.5042 -2213.2989 -2213.2989 9792.8227 -9792.8227
-Loop time of 0.0212615 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.021153 on 2 procs for 17 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
@@ -475,18 +475,18 @@ Step Temp PotEng c_pe Press v_press
380 1883.4238 -2072.6091 -2072.6091 12697.866 -12697.866
390 1992.8117 -2079.8259 -2079.8259 15986.471 -15986.471
400 2264.0992 -2098.095 -2098.095 16655.674 -16655.674
-Loop time of 0.166825 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166327 on 2 procs for 100 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
400 2264.0992 -2098.095 -2098.095 16655.674 -16655.674
416 2264.0992 -2213.3016 -2213.3016 12167.77 -12167.77
-Loop time of 0.0221735 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0221128 on 2 procs for 16 steps with 511 atoms
-96.9% CPU use with 2 MPI tasks x no OpenMP threads
+104.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -502,18 +502,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1879.1926 -2087.6556 -2087.6556 15081.291 -15081.291
-Loop time of 0.0165818 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165056 on 2 procs for 10 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
410 1879.1926 -2087.6556 -2087.6556 15081.291 -15081.291
426 1879.1926 -2213.2906 -2213.2906 9527.4124 -9527.4124
-Loop time of 0.0212505 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0212178 on 2 procs for 16 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
@@ -522,18 +522,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2087.6556 -2087.6556 14537.39 -14537.39
420 1821.2212 -2089.646 -2089.646 14613.827 -14613.827
-Loop time of 0.0166252 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165431 on 2 procs for 10 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
420 1821.2212 -2089.646 -2089.646 14613.827 -14613.827
437 1821.2212 -2213.3054 -2213.3054 9123.2394 -9123.2394
-Loop time of 0.0233281 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0232704 on 2 procs for 17 steps with 511 atoms
-100.7% CPU use with 2 MPI tasks x no OpenMP threads
+96.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
@@ -542,18 +542,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2089.646 -2089.646 14468.079 -14468.079
430 1791.9108 -2089.706 -2089.706 13995.031 -13995.031
-Loop time of 0.0162995 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162351 on 2 procs for 10 steps with 511 atoms
-101.2% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
430 1791.9108 -2089.706 -2089.706 13995.031 -13995.031
447 1791.9108 -2213.3062 -2213.3062 8922.7641 -8922.7641
-Loop time of 0.0234556 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0234725 on 2 procs for 17 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 430
@@ -562,18 +562,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2089.706 -2089.706 14050.588 -14050.588
440 1807.8578 -2090.8261 -2090.8261 13053.307 -13053.307
-Loop time of 0.016757 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016701 on 2 procs for 10 steps with 511 atoms
-101.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
440 1807.8578 -2090.8261 -2090.8261 13053.307 -13053.307
457 1807.8578 -2213.2978 -2213.2978 9031.3421 -9031.3421
-Loop time of 0.0221095 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022063 on 2 procs for 17 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
@@ -582,18 +582,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2090.8261 -2090.8261 12999.34 -12999.34
450 1839.9584 -2094.0909 -2094.0909 13538.812 -13538.812
-Loop time of 0.0163645 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163038 on 2 procs for 10 steps with 511 atoms
-100.8% CPU use with 2 MPI tasks x no OpenMP threads
+101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
450 1839.9584 -2094.0909 -2094.0909 13538.812 -13538.812
467 1839.9584 -2213.3021 -2213.3021 9251.0363 -9251.0363
-Loop time of 0.0218664 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0218034 on 2 procs for 17 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
@@ -602,18 +602,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2094.0909 -2094.0909 13264.374 -13264.374
460 1733.4664 -2090.315 -2090.315 13262.413 -13262.413
-Loop time of 0.0165401 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164621 on 2 procs for 10 steps with 511 atoms
-102.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
460 1733.4664 -2090.315 -2090.315 13262.413 -13262.413
477 1733.4664 -2213.3009 -2213.3009 8522.6774 -8522.6774
-Loop time of 0.021975 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0219131 on 2 procs for 17 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
@@ -622,18 +622,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2090.315 -2090.315 13719.371 -13719.371
470 1771.399 -2089.0246 -2089.0246 13080.483 -13080.483
-Loop time of 0.016506 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016428 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+103.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
470 1771.399 -2089.0246 -2089.0246 13080.483 -13080.483
488 1771.399 -2213.3103 -2213.3103 8783.9497 -8783.9497
-Loop time of 0.0236995 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0236559 on 2 procs for 18 steps with 511 atoms
-103.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
@@ -642,18 +642,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2089.0246 -2089.0246 13276.916 -13276.916
480 1798.784 -2089.5446 -2089.5446 13724.405 -13724.405
-Loop time of 0.0164466 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016386 on 2 procs for 10 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+100.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
480 1798.784 -2089.5446 -2089.5446 13724.405 -13724.405
498 1798.784 -2213.3021 -2213.3021 8968.5301 -8968.5301
-Loop time of 0.0228541 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0228169 on 2 procs for 18 steps with 511 atoms
-102.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 480
@@ -662,18 +662,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2089.5446 -2089.5446 13732.757 -13732.757
490 1712.0746 -2084.2927 -2084.2927 14516.902 -14516.902
-Loop time of 0.0162961 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162375 on 2 procs for 10 steps with 511 atoms
-101.2% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
490 1712.0746 -2084.2927 -2084.2927 14516.902 -14516.902
507 1712.0746 -2213.3053 -2213.3053 8376.0454 -8376.0454
-Loop time of 0.0228369 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0227964 on 2 procs for 17 steps with 511 atoms
-100.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
@@ -682,18 +682,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2084.2927 -2084.2927 15120.779 -15120.779
500 1816.2553 -2085.8962 -2085.8962 15524.541 -15524.541
-Loop time of 0.015816 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157707 on 2 procs for 10 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
500 1816.2553 -2085.8962 -2085.8962 15524.541 -15524.541
520 1816.2553 -2213.3106 -2213.3106 9090.5812 -9090.5812
-Loop time of 0.0270791 on 2 procs for 20 steps with 511 atoms
+Loop time of 0.027024 on 2 procs for 20 steps with 511 atoms
-101.5% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -711,18 +711,18 @@ Step Temp PotEng c_pe Press v_press
480 1725.413 -2084.2382 -2084.2382 12726.621 -12726.621
490 1758.2673 -2086.6737 -2086.6737 12984.146 -12984.146
500 1788.9464 -2088.9106 -2088.9106 14164.801 -14164.801
-Loop time of 0.160939 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.160376 on 2 procs for 100 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+100.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
500 1788.9464 -2088.9106 -2088.9106 14164.801 -14164.801
517 1788.9464 -2213.3114 -2213.3114 8897.6842 -8897.6842
-Loop time of 0.0232372 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.02314 on 2 procs for 17 steps with 511 atoms
-96.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
@@ -740,18 +740,18 @@ Step Temp PotEng c_pe Press v_press
580 1690.3688 -2083.2326 -2083.2326 11641.517 -11641.517
590 1718.0728 -2084.8435 -2084.8435 12667.905 -12667.905
600 1737.8996 -2085.8105 -2085.8105 12833.582 -12833.582
-Loop time of 0.164194 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.163675 on 2 procs for 100 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
600 1737.8996 -2085.8105 -2085.8105 12833.582 -12833.582
617 1737.8996 -2213.3014 -2213.3014 8554.0583 -8554.0583
-Loop time of 0.023541 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0234389 on 2 procs for 17 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -767,18 +767,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1895.6408 -2091.7496 -2091.7496 12358.429 -12358.429
-Loop time of 0.0156226 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156119 on 2 procs for 10 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
610 1895.6408 -2091.7496 -2091.7496 12358.429 -12358.429
626 1895.6408 -2213.2882 -2213.2882 9633.1394 -9633.1394
-Loop time of 0.0214756 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0214291 on 2 procs for 16 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
@@ -787,18 +787,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2091.7496 -2091.7496 11701.562 -11701.562
620 1730.1286 -2086.8047 -2086.8047 11820.584 -11820.584
-Loop time of 0.0158992 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159221 on 2 procs for 10 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
620 1730.1286 -2086.8047 -2086.8047 11820.584 -11820.584
637 1730.1286 -2213.3035 -2213.3035 8496.2859 -8496.2859
-Loop time of 0.0225744 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0225201 on 2 procs for 17 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
@@ -807,18 +807,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2086.8047 -2086.8047 12300.466 -12300.466
630 1760.6259 -2083.819 -2083.819 12249.078 -12249.078
-Loop time of 0.0159161 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159359 on 2 procs for 10 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
630 1760.6259 -2083.819 -2083.819 12249.078 -12249.078
647 1760.6259 -2213.3035 -2213.3035 8709.1112 -8709.1112
-Loop time of 0.0230254 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0229959 on 2 procs for 17 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
@@ -827,18 +827,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2083.819 -2083.819 12519.502 -12519.502
640 1757.9717 -2080.6139 -2080.6139 13763.175 -13763.175
-Loop time of 0.0156112 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156 on 2 procs for 10 steps with 511 atoms
-96.1% CPU use with 2 MPI tasks x no OpenMP threads
+102.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
640 1757.9717 -2080.6139 -2080.6139 13763.175 -13763.175
657 1757.9717 -2213.3073 -2213.3073 8689.2913 -8689.2913
-Loop time of 0.0217786 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0217199 on 2 procs for 17 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
@@ -847,18 +847,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2080.6139 -2080.6139 14051.829 -14051.829
650 1831.014 -2082.2042 -2082.2042 13261.06 -13261.06
-Loop time of 0.0161119 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161231 on 2 procs for 10 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+102.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
650 1831.014 -2082.2042 -2082.2042 13261.06 -13261.06
667 1831.014 -2213.3005 -2213.3005 9192.04 -9192.04
-Loop time of 0.0230939 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.023052 on 2 procs for 17 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
@@ -867,18 +867,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2082.2042 -2082.2042 13048.054 -13048.054
660 1813.0539 -2082.6065 -2082.6065 13315.479 -13315.479
-Loop time of 0.0161357 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161715 on 2 procs for 10 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
660 1813.0539 -2082.6065 -2082.6065 13315.479 -13315.479
677 1813.0539 -2213.3055 -2213.3055 9063.6417 -9063.6417
-Loop time of 0.0222075 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0221641 on 2 procs for 17 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+101.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 660
@@ -887,18 +887,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2082.6065 -2082.6065 13225.824 -13225.824
670 1783.5872 -2081.0535 -2081.0535 12734.306 -12734.306
-Loop time of 0.0158489 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157831 on 2 procs for 10 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+95.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
670 1783.5872 -2081.0535 -2081.0535 12734.306 -12734.306
688 1783.5872 -2213.316 -2213.316 8866.3251 -8866.3251
-Loop time of 0.0236671 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0236125 on 2 procs for 18 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
@@ -907,18 +907,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2081.0535 -2081.0535 12847.03 -12847.03
680 1897.4595 -2087.0143 -2087.0143 12589.77 -12589.77
-Loop time of 0.0154724 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015501 on 2 procs for 10 steps with 511 atoms
-103.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
680 1897.4595 -2087.0143 -2087.0143 12589.77 -12589.77
697 1897.4595 -2213.3059 -2213.3059 9646.6024 -9646.6024
-Loop time of 0.0229881 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0229611 on 2 procs for 17 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
@@ -927,18 +927,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2087.0143 -2087.0143 11920.411 -11920.411
690 1769.5241 -2084.5899 -2084.5899 11732.593 -11732.593
-Loop time of 0.01563 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155609 on 2 procs for 10 steps with 511 atoms
-102.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
690 1769.5241 -2084.5899 -2084.5899 11732.593 -11732.593
707 1769.5241 -2213.3043 -2213.3043 8766.1765 -8766.1765
-Loop time of 0.0224557 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0224068 on 2 procs for 17 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
@@ -947,18 +947,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2084.5899 -2084.5899 11941.903 -11941.903
700 1847.7854 -2087.2982 -2087.2982 12496.859 -12496.859
-Loop time of 0.015826 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015743 on 2 procs for 10 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
700 1847.7854 -2087.2982 -2087.2982 12496.859 -12496.859
717 1847.7854 -2213.3051 -2213.3051 9303.9885 -9303.9885
-Loop time of 0.0222001 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.02215 on 2 procs for 17 steps with 511 atoms
-103.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -976,18 +976,18 @@ Step Temp PotEng c_pe Press v_press
680 1802.5045 -2080.5754 -2080.5754 12736.594 -12736.594
690 1879.1445 -2085.1463 -2085.1463 12347.845 -12347.845
700 1865.0813 -2083.8093 -2083.8093 12107.964 -12107.964
-Loop time of 0.162807 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.162184 on 2 procs for 100 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
700 1865.0813 -2083.8093 -2083.8093 12107.964 -12107.964
718 1865.0813 -2213.3077 -2213.3077 9430.6819 -9430.6819
-Loop time of 0.0235779 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0234921 on 2 procs for 18 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
@@ -1005,18 +1005,18 @@ Step Temp PotEng c_pe Press v_press
780 1795.0649 -2076.2856 -2076.2856 13638.518 -13638.518
790 1891.8284 -2082.4326 -2082.4326 12808.462 -12808.462
800 1897.2827 -2082.6513 -2082.6513 12869.755 -12869.755
-Loop time of 0.163604 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.163021 on 2 procs for 100 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
800 1897.2827 -2082.6513 -2082.6513 12869.755 -12869.755
818 1897.2827 -2213.297 -2213.297 9651.0649 -9651.0649
-Loop time of 0.024446 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0243409 on 2 procs for 18 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
@@ -1034,18 +1034,18 @@ Step Temp PotEng c_pe Press v_press
880 1866.2551 -2080.5669 -2080.5669 13416.972 -13416.972
890 1909.9952 -2083.8418 -2083.8418 12892.845 -12892.845
900 1822.2029 -2078.5784 -2078.5784 13109.72 -13109.72
-Loop time of 0.164234 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.163656 on 2 procs for 100 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
900 1822.2029 -2078.5784 -2078.5784 13109.72 -13109.72
919 1822.2029 -2213.32 -2213.32 9131.5061 -9131.5061
-Loop time of 0.0234376 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0233278 on 2 procs for 19 steps with 511 atoms
-102.4% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1061,18 +1061,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1772.748 -2077.3319 -2077.3319 12393.728 -12393.728
-Loop time of 0.0155146 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155339 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+96.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
910 1772.748 -2077.3319 -2077.3319 12393.728 -12393.728
929 1772.748 -2213.3114 -2213.3114 8793.4942 -8793.4942
-Loop time of 0.0239096 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0238556 on 2 procs for 19 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+96.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
@@ -1081,18 +1081,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2077.3319 -2077.3319 12580.896 -12580.896
920 1805.0157 -2078.2255 -2078.2255 11128.611 -11128.611
-Loop time of 0.0158472 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015871 on 2 procs for 10 steps with 511 atoms
-101.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
920 1805.0157 -2078.2255 -2078.2255 11128.611 -11128.611
938 1805.0157 -2213.3113 -2213.3113 9012.306 -9012.306
-Loop time of 0.0226434 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0225911 on 2 procs for 18 steps with 511 atoms
-101.6% CPU use with 2 MPI tasks x no OpenMP threads
+101.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
@@ -1101,18 +1101,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2078.2255 -2078.2255 11094.162 -11094.162
930 1772.1605 -2076.9556 -2076.9556 10964.689 -10964.689
-Loop time of 0.0157615 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157926 on 2 procs for 10 steps with 511 atoms
-98.3% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
930 1772.1605 -2076.9556 -2076.9556 10964.689 -10964.689
948 1772.1605 -2213.3101 -2213.3101 8785.7518 -8785.7518
-Loop time of 0.022496 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0224562 on 2 procs for 18 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 930
@@ -1121,18 +1121,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2076.9556 -2076.9556 11155.892 -11155.892
940 1842.5814 -2080.3657 -2080.3657 11081.129 -11081.129
-Loop time of 0.0154669 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015491 on 2 procs for 10 steps with 511 atoms
-97.0% CPU use with 2 MPI tasks x no OpenMP threads
+103.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
940 1842.5814 -2080.3657 -2080.3657 11081.129 -11081.129
957 1842.5814 -2213.2962 -2213.2962 9270.2964 -9270.2964
-Loop time of 0.021271 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.02123 on 2 procs for 17 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
@@ -1141,7 +1141,7 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2080.3657 -2080.3657 10788.677 -10788.677
950 1796.1824 -2080.7622 -2080.7622 9964.755 -9964.755
-Loop time of 0.015697 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015692 on 2 procs for 10 steps with 511 atoms
101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1150,9 +1150,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
950 1796.1824 -2080.7622 -2080.7622 9964.755 -9964.755
967 1796.1824 -2213.3042 -2213.3042 8955.7541 -8955.7541
-Loop time of 0.021029 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0209994 on 2 procs for 17 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
@@ -1161,18 +1161,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2080.7622 -2080.7622 9990.9745 -9990.9745
960 1819.4907 -2082.7237 -2082.7237 12111.549 -12111.549
-Loop time of 0.0159924 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158975 on 2 procs for 10 steps with 511 atoms
-96.9% CPU use with 2 MPI tasks x no OpenMP threads
+97.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
960 1819.4907 -2082.7237 -2082.7237 12111.549 -12111.549
977 1819.4907 -2213.2981 -2213.2981 9114.7967 -9114.7967
-Loop time of 0.0218501 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0218096 on 2 procs for 17 steps with 511 atoms
-98.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
@@ -1181,18 +1181,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2082.7237 -2082.7237 11977.685 -11977.685
970 1785.5428 -2082.4706 -2082.4706 12512.351 -12512.351
-Loop time of 0.016233 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162079 on 2 procs for 10 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+101.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
970 1785.5428 -2082.4706 -2082.4706 12512.351 -12512.351
986 1785.5428 -2213.2961 -2213.2961 8879.8561 -8879.8561
-Loop time of 0.0201039 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0200951 on 2 procs for 16 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+102.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
@@ -1201,18 +1201,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2082.4706 -2082.4706 12611.644 -12611.644
980 1819.0324 -2084.4673 -2084.4673 11832.356 -11832.356
-Loop time of 0.0161854 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162032 on 2 procs for 10 steps with 511 atoms
-101.9% CPU use with 2 MPI tasks x no OpenMP threads
+108.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
980 1819.0324 -2084.4673 -2084.4673 11832.356 -11832.356
997 1819.0324 -2213.309 -2213.309 9112.4367 -9112.4367
-Loop time of 0.0225915 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0225649 on 2 procs for 17 steps with 511 atoms
-97.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
@@ -1221,18 +1221,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2084.4673 -2084.4673 11701.64 -11701.64
990 1701.0139 -2078.6305 -2078.6305 11827.011 -11827.011
-Loop time of 0.0163665 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162909 on 2 procs for 10 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+95.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
990 1701.0139 -2078.6305 -2078.6305 11827.011 -11827.011
1007 1701.0139 -2213.3037 -2213.3037 8301.941 -8301.941
-Loop time of 0.0228209 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.02279 on 2 procs for 17 steps with 511 atoms
-96.4% CPU use with 2 MPI tasks x no OpenMP threads
+96.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
@@ -1241,18 +1241,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2078.6305 -2078.6305 12506.854 -12506.854
1000 1824.0892 -2080.9213 -2080.9213 11741.634 -11741.634
-Loop time of 0.016468 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163939 on 2 procs for 10 steps with 511 atoms
-97.1% CPU use with 2 MPI tasks x no OpenMP threads
+97.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1824.0892 -2080.9213 -2080.9213 11741.634 -11741.634
1017 1824.0892 -2213.3045 -2213.3045 9146.942 -9146.942
-Loop time of 0.0235779 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0235631 on 2 procs for 17 steps with 511 atoms
-97.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1270,18 +1270,18 @@ Step Temp PotEng c_pe Press v_press
980 1709.8985 -2079.5366 -2079.5366 11496.849 -11496.849
990 1715.088 -2080.5525 -2080.5525 9807.913 -9807.913
1000 1684.0255 -2079.0164 -2079.0164 10355.851 -10355.851
-Loop time of 0.165879 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.165294 on 2 procs for 100 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1684.0255 -2079.0164 -2079.0164 10355.851 -10355.851
1018 1684.0255 -2213.3111 -2213.3111 8182.1627 -8182.1627
-Loop time of 0.0234606 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0233681 on 2 procs for 18 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
@@ -1299,7 +1299,7 @@ Step Temp PotEng c_pe Press v_press
1080 1706.4296 -2086.5772 -2086.5772 11086.892 -11086.892
1090 1767.9513 -2090.2106 -2090.2106 11055.627 -11055.627
1100 1725.2524 -2086.9059 -2086.9059 12809.181 -12809.181
-Loop time of 0.160258 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.159754 on 2 procs for 100 steps with 511 atoms
100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1308,9 +1308,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1725.2524 -2086.9059 -2086.9059 12809.181 -12809.181
1117 1725.2524 -2213.3077 -2213.3077 8462.7455 -8462.7455
-Loop time of 0.0213699 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0212989 on 2 procs for 17 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1326,18 +1326,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1848.2001 -2080.0879 -2080.0879 12126.055 -12126.055
-Loop time of 0.0165029 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164189 on 2 procs for 10 steps with 511 atoms
-103.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1848.2001 -2080.0879 -2080.0879 12126.055 -12126.055
1128 1848.2001 -2213.2923 -2213.2923 9308.335 -9308.335
-Loop time of 0.0248239 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0247319 on 2 procs for 18 steps with 511 atoms
-102.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
@@ -1346,18 +1346,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2080.0879 -2080.0879 11795.014 -11795.014
1120 1837.1776 -2082.0214 -2082.0214 12379.94 -12379.94
-Loop time of 0.0164752 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163989 on 2 procs for 10 steps with 511 atoms
-97.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1837.1776 -2082.0214 -2082.0214 12379.94 -12379.94
1140 1837.1776 -2213.3087 -2213.3087 9230.4213 -9230.4213
-Loop time of 0.0273049 on 2 procs for 20 steps with 511 atoms
+Loop time of 0.0272555 on 2 procs for 20 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
@@ -1366,18 +1366,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2080.0879 -2080.0879 11795.014 -11795.014
1120 1871.5243 -2084.3033 -2084.3033 11901.931 -11901.931
-Loop time of 0.0162476 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016175 on 2 procs for 10 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1871.5243 -2084.3033 -2084.3033 11901.931 -11901.931
1139 1871.5243 -2213.3022 -2213.3022 9469.6525 -9469.6525
-Loop time of 0.0244472 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0244009 on 2 procs for 19 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
@@ -1386,18 +1386,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2084.3033 -2084.3033 11410.697 -11410.697
1130 1670.0776 -2075.2324 -2075.2324 11906.53 -11906.53
-Loop time of 0.0158989 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158222 on 2 procs for 10 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+104.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1670.0776 -2075.2324 -2075.2324 11906.53 -11906.53
1149 1670.0776 -2213.3113 -2213.3113 8083.319 -8083.319
-Loop time of 0.0251865 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.025131 on 2 procs for 19 steps with 511 atoms
-101.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
@@ -1406,18 +1406,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2075.2324 -2075.2324 12798.845 -12798.845
1140 1839.5902 -2077.2523 -2077.2523 13064.262 -13064.262
-Loop time of 0.01601 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159407 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1839.5902 -2077.2523 -2077.2523 13064.262 -13064.262
1161 1839.5902 -2213.3074 -2213.3074 9245.9257 -9245.9257
-Loop time of 0.0290074 on 2 procs for 21 steps with 511 atoms
+Loop time of 0.028959 on 2 procs for 21 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
@@ -1426,18 +1426,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2075.2324 -2075.2324 12798.845 -12798.845
1140 1838.835 -2077.1999 -2077.1999 12822.907 -12822.907
-Loop time of 0.0164561 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016371 on 2 procs for 10 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+97.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1838.835 -2077.1999 -2077.1999 12822.907 -12822.907
1159 1838.835 -2213.3128 -2213.3128 9249.134 -9249.134
-Loop time of 0.0238121 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.023782 on 2 procs for 19 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
@@ -1446,18 +1446,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2077.1999 -2077.1999 12556.186 -12556.186
1150 1815.0281 -2077.5728 -2077.5728 12040.457 -12040.457
-Loop time of 0.01651 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016428 on 2 procs for 10 steps with 511 atoms
-102.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1815.0281 -2077.5728 -2077.5728 12040.457 -12040.457
1168 1815.0281 -2213.3027 -2213.3027 9078.7622 -9078.7622
-Loop time of 0.0232279 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0231929 on 2 procs for 18 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
@@ -1466,18 +1466,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2077.5728 -2077.5728 11937.243 -11937.243
1160 1825.5163 -2078.601 -2078.601 12184.409 -12184.409
-Loop time of 0.0160146 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.01594 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1825.5163 -2078.601 -2078.601 12184.409 -12184.409
1179 1825.5163 -2213.3131 -2213.3131 9155.1217 -9155.1217
-Loop time of 0.02476 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.024729 on 2 procs for 19 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
@@ -1486,18 +1486,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2078.601 -2078.601 12009.162 -12009.162
1170 1794.9988 -2077.5596 -2077.5596 12412.89 -12412.89
-Loop time of 0.016675 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0166016 on 2 procs for 10 steps with 511 atoms
-101.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1794.9988 -2077.5596 -2077.5596 12412.89 -12412.89
1190 1794.9988 -2213.3191 -2213.3191 8948.9049 -8948.9049
-Loop time of 0.0260797 on 2 procs for 20 steps with 511 atoms
+Loop time of 0.0260451 on 2 procs for 20 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
@@ -1506,18 +1506,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2077.5596 -2077.5596 12447.239 -12447.239
1180 1760.1715 -2074.1225 -2074.1225 12346.287 -12346.287
-Loop time of 0.016381 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162904 on 2 procs for 10 steps with 511 atoms
-100.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1760.1715 -2074.1225 -2074.1225 12346.287 -12346.287
1199 1760.1715 -2213.2943 -2213.2943 8705.3761 -8705.3761
-Loop time of 0.02456 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0245519 on 2 procs for 19 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
@@ -1526,18 +1526,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2074.1225 -2074.1225 12619.832 -12619.832
1190 1791.4815 -2072.5841 -2072.5841 13762.338 -13762.338
-Loop time of 0.0162251 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161535 on 2 procs for 10 steps with 511 atoms
-98.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1791.4815 -2072.5841 -2072.5841 13762.338 -13762.338
1209 1791.4815 -2213.3003 -2213.3003 8917.7888 -8917.7888
-Loop time of 0.024543 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.024585 on 2 procs for 19 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
@@ -1546,18 +1546,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2072.5841 -2072.5841 13820.844 -13820.844
1200 1870.5367 -2076.0855 -2076.0855 12718.358 -12718.358
-Loop time of 0.0160902 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159929 on 2 procs for 10 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1870.5367 -2076.0855 -2076.0855 12718.358 -12718.358
1220 1870.5367 -2213.3221 -2213.3221 9463.9045 -9463.9045
-Loop time of 0.0251238 on 2 procs for 20 steps with 511 atoms
+Loop time of 0.0250859 on 2 procs for 20 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1575,18 +1575,18 @@ Step Temp PotEng c_pe Press v_press
1180 1999.6357 -2073.9906 -2073.9906 12953.395 -12953.395
1190 1890.4013 -2065.9616 -2065.9616 13599.62 -13599.62
1200 2023.418 -2074.1482 -2074.1482 12255.436 -12255.436
-Loop time of 0.167064 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166546 on 2 procs for 100 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1200 2023.418 -2074.1482 -2074.1482 12255.436 -12255.436
1218 2023.418 -2213.318 -2213.318 10511.139 -10511.139
-Loop time of 0.025012 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0249081 on 2 procs for 18 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
@@ -1604,18 +1604,18 @@ Step Temp PotEng c_pe Press v_press
1280 1912.4125 -2070.4167 -2070.4167 11954.838 -11954.838
1290 1761.8051 -2061.4798 -2061.4798 11356.25 -11356.25
1300 1863.5534 -2068.9959 -2068.9959 11179.465 -11179.465
-Loop time of 0.165187 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.164707 on 2 procs for 100 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1863.5534 -2068.9959 -2068.9959 11179.465 -11179.465
1317 1863.5534 -2213.291 -2213.291 9414.8403 -9414.8403
-Loop time of 0.0238514 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0237751 on 2 procs for 17 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1300
@@ -1633,18 +1633,18 @@ Step Temp PotEng c_pe Press v_press
1380 1836.204 -2073.0577 -2073.0577 12427.779 -12427.779
1390 1844.6441 -2074.3719 -2074.3719 11455.239 -11455.239
1400 1822.2313 -2073.6269 -2073.6269 11216.73 -11216.73
-Loop time of 0.164194 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.163516 on 2 procs for 100 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1822.2313 -2073.6269 -2073.6269 11216.73 -11216.73
1417 1822.2313 -2213.2961 -2213.2961 9133.2352 -9133.2352
-Loop time of 0.023561 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0234821 on 2 procs for 17 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1660,18 +1660,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1762.1632 -2071.7938 -2071.7938 11104.127 -11104.127
-Loop time of 0.015826 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157881 on 2 procs for 10 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1762.1632 -2071.7938 -2071.7938 11104.127 -11104.127
1428 1762.1632 -2213.3001 -2213.3001 8716.8827 -8716.8827
-Loop time of 0.0239501 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0238979 on 2 procs for 18 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1410
@@ -1680,18 +1680,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2071.7938 -2071.7938 11363.993 -11363.993
1420 1873.1867 -2077.2807 -2077.2807 11127.925 -11127.925
-Loop time of 0.0160651 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160351 on 2 procs for 10 steps with 511 atoms
-102.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1873.1867 -2077.2807 -2077.2807 11127.925 -11127.925
1438 1873.1867 -2213.3114 -2213.3114 9482.001 -9482.001
-Loop time of 0.0234807 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023437 on 2 procs for 18 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
@@ -1700,18 +1700,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2077.2807 -2077.2807 10625.274 -10625.274
1430 1697.5219 -2071.1073 -2071.1073 10697.532 -10697.532
-Loop time of 0.016031 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159969 on 2 procs for 10 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1697.5219 -2071.1073 -2071.1073 10697.532 -10697.532
1448 1697.5219 -2213.3091 -2213.3091 8275.8681 -8275.8681
-Loop time of 0.0235851 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023526 on 2 procs for 18 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+97.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
@@ -1720,18 +1720,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2071.1073 -2071.1073 11401.358 -11401.358
1440 1870.6935 -2076.3431 -2076.3431 10813.132 -10813.132
-Loop time of 0.0160215 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160379 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1870.6935 -2076.3431 -2076.3431 10813.132 -10813.132
1458 1870.6935 -2213.3032 -2213.3032 9460.5475 -9460.5475
-Loop time of 0.0248325 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.024781 on 2 procs for 18 steps with 511 atoms
-98.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
@@ -1740,18 +1740,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2076.3431 -2076.3431 10327.604 -10327.604
1450 1782.9043 -2075.7639 -2075.7639 10576.248 -10576.248
-Loop time of 0.0158958 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158529 on 2 procs for 10 steps with 511 atoms
-97.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1782.9043 -2075.7639 -2075.7639 10576.248 -10576.248
1467 1782.9043 -2213.2936 -2213.2936 8856.3017 -8856.3017
-Loop time of 0.0243261 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0242879 on 2 procs for 17 steps with 511 atoms
-98.6% CPU use with 2 MPI tasks x no OpenMP threads
+98.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
@@ -1760,18 +1760,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2075.7639 -2075.7639 10693.663 -10693.663
1460 1814.9044 -2077.288 -2077.288 10625.577 -10625.577
-Loop time of 0.015913 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159018 on 2 procs for 10 steps with 511 atoms
-97.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1814.9044 -2077.288 -2077.288 10625.577 -10625.577
1477 1814.9044 -2213.2941 -2213.2941 9076.4752 -9076.4752
-Loop time of 0.0225403 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0225201 on 2 procs for 17 steps with 511 atoms
-97.6% CPU use with 2 MPI tasks x no OpenMP threads
+102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
@@ -1780,18 +1780,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2077.288 -2077.288 10523.213 -10523.213
1470 1790.862 -2077.2292 -2077.2292 10347.307 -10347.307
-Loop time of 0.0155609 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015568 on 2 procs for 10 steps with 511 atoms
-96.4% CPU use with 2 MPI tasks x no OpenMP threads
+102.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1790.862 -2077.2292 -2077.2292 10347.307 -10347.307
1488 1790.862 -2213.2995 -2213.2995 8916.3549 -8916.3549
-Loop time of 0.02423 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0242019 on 2 procs for 18 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+97.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
@@ -1800,18 +1800,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2077.2292 -2077.2292 10410.067 -10410.067
1480 1768.9527 -2075.7061 -2075.7061 9803.0141 -9803.0141
-Loop time of 0.0160248 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016053 on 2 procs for 10 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+96.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1768.9527 -2075.7061 -2075.7061 9803.0141 -9803.0141
1497 1768.9527 -2213.2882 -2213.2882 8760.4899 -8760.4899
-Loop time of 0.0225 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022512 on 2 procs for 17 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
@@ -1820,18 +1820,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2075.7061 -2075.7061 10016.249 -10016.249
1490 1799.9425 -2076.2276 -2076.2276 10865.545 -10865.545
-Loop time of 0.015799 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158105 on 2 procs for 10 steps with 511 atoms
-94.9% CPU use with 2 MPI tasks x no OpenMP threads
+101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1799.9425 -2076.2276 -2076.2276 10865.545 -10865.545
1508 1799.9425 -2213.2975 -2213.2975 8977.917 -8977.917
-Loop time of 0.023962 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0239069 on 2 procs for 18 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
@@ -1840,18 +1840,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2076.2276 -2076.2276 10865.94 -10865.94
1500 1791.6213 -2076.1984 -2076.1984 10970.463 -10970.463
-Loop time of 0.0156941 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156144 on 2 procs for 10 steps with 511 atoms
-101.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1791.6213 -2076.1984 -2076.1984 10970.463 -10970.463
1519 1791.6213 -2213.3201 -2213.3201 8920.7371 -8920.7371
-Loop time of 0.0244 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0243731 on 2 procs for 19 steps with 511 atoms
-98.3% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1869,18 +1869,18 @@ Step Temp PotEng c_pe Press v_press
1480 1868.3072 -2085.7439 -2085.7439 12965.243 -12965.243
1490 1882.7399 -2087.3797 -2087.3797 13478.137 -13478.137
1500 1871.8977 -2087.4556 -2087.4556 13493.308 -13493.308
-Loop time of 0.168279 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167549 on 2 procs for 100 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1871.8977 -2087.4556 -2087.4556 13493.308 -13493.308
1517 1871.8977 -2213.3078 -2213.3078 9472.0743 -9472.0743
-Loop time of 0.0216069 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0215261 on 2 procs for 17 steps with 511 atoms
-97.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
@@ -1898,18 +1898,18 @@ Step Temp PotEng c_pe Press v_press
1580 1801.7223 -2087.7142 -2087.7142 12441.211 -12441.211
1590 1747.2988 -2084.3611 -2084.3611 12603.02 -12603.02
1600 1836.4674 -2090.456 -2090.456 11585.229 -11585.229
-Loop time of 0.167988 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167463 on 2 procs for 100 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1836.4674 -2090.456 -2090.456 11585.229 -11585.229
1617 1836.4674 -2213.3086 -2213.3086 9225.7575 -9225.7575
-Loop time of 0.0255734 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0254569 on 2 procs for 17 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1600
@@ -1927,18 +1927,18 @@ Step Temp PotEng c_pe Press v_press
1680 1761.3304 -2086.248 -2086.248 10880.336 -10880.336
1690 1689.572 -2081.2751 -2081.2751 11592.278 -11592.278
1700 1769.1659 -2086.1473 -2086.1473 11629.709 -11629.709
-Loop time of 0.168605 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167938 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1769.1659 -2086.1473 -2086.1473 11629.709 -11629.709
1718 1769.1659 -2213.2989 -2213.2989 8761.7142 -8761.7142
-Loop time of 0.0237696 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0236769 on 2 procs for 18 steps with 511 atoms
-103.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
@@ -1956,18 +1956,18 @@ Step Temp PotEng c_pe Press v_press
1780 1767.4706 -2078.4676 -2078.4676 12276.772 -12276.772
1790 1765.868 -2077.1675 -2077.1675 11512.287 -11512.287
1800 1803.381 -2078.3912 -2078.3912 10681.114 -10681.114
-Loop time of 0.17066 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.169891 on 2 procs for 100 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1803.381 -2078.3912 -2078.3912 10681.114 -10681.114
1819 1803.381 -2213.3199 -2213.3199 8998.5984 -8998.5984
-Loop time of 0.0237886 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0236981 on 2 procs for 19 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
@@ -1985,18 +1985,18 @@ Step Temp PotEng c_pe Press v_press
1880 1805.1991 -2073.0038 -2073.0038 12579.868 -12579.868
1890 1829.9331 -2074.6069 -2074.6069 11685.855 -11685.855
1900 1872.1318 -2077.4139 -2077.4139 11327.749 -11327.749
-Loop time of 0.170224 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.169725 on 2 procs for 100 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1872.1318 -2077.4139 -2077.4139 11327.749 -11327.749
1920 1872.1318 -2213.3072 -2213.3072 9472.1565 -9472.1565
-Loop time of 0.0265851 on 2 procs for 20 steps with 511 atoms
+Loop time of 0.0264461 on 2 procs for 20 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
@@ -2014,18 +2014,18 @@ Step Temp PotEng c_pe Press v_press
1980 1826.9862 -2076.7829 -2076.7829 13657.369 -13657.369
1990 1902.6219 -2082.2103 -2082.2103 14063.782 -14063.782
2000 1966.4041 -2087.0031 -2087.0031 13804.311 -13804.311
-Loop time of 0.167346 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.16662 on 2 procs for 100 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1966.4041 -2087.0031 -2087.0031 13804.311 -13804.311
2018 1966.4041 -2213.3071 -2213.3071 10119.291 -10119.291
-Loop time of 0.0239475 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0238111 on 2 procs for 18 steps with 511 atoms
-98.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2041,18 +2041,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1746.9752 -2080.1126 -2080.1126 12942.732 -12942.732
-Loop time of 0.0162505 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016273 on 2 procs for 10 steps with 511 atoms
-95.4% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1746.9752 -2080.1126 -2080.1126 12942.732 -12942.732
2033 1746.9752 -2213.2919 -2213.2919 8605.2531 -8605.2531
-Loop time of 0.03146 on 2 procs for 23 steps with 511 atoms
+Loop time of 0.031363 on 2 procs for 23 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+102.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
@@ -2061,18 +2061,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2080.1126 -2080.1126 13306.91 -13306.91
2020 1788.0843 -2079.8523 -2079.8523 12918.122 -12918.122
-Loop time of 0.0162249 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016233 on 2 procs for 10 steps with 511 atoms
-98.6% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1788.0843 -2079.8523 -2079.8523 12918.122 -12918.122
2037 1788.0843 -2213.3097 -2213.3097 8895.8223 -8895.8223
-Loop time of 0.0234759 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0234392 on 2 procs for 17 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
@@ -2081,18 +2081,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2079.8523 -2079.8523 12999.96 -12999.96
2030 1766.8371 -2078.1414 -2078.1414 12802.68 -12802.68
-Loop time of 0.0164955 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0165085 on 2 procs for 10 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+96.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1766.8371 -2078.1414 -2078.1414 12802.68 -12802.68
2047 1766.8371 -2213.3131 -2213.3131 8748.0798 -8748.0798
-Loop time of 0.0233026 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.023222 on 2 procs for 17 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
@@ -2101,18 +2101,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2078.1414 -2078.1414 13030.445 -13030.445
2040 1731.2732 -2073.9982 -2073.9982 12883.354 -12883.354
-Loop time of 0.0167149 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0167286 on 2 procs for 10 steps with 511 atoms
-101.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1731.2732 -2073.9982 -2073.9982 12883.354 -12883.354
2058 1731.2732 -2213.3122 -2213.3122 8516.5899 -8516.5899
-Loop time of 0.0238988 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023833 on 2 procs for 18 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -2121,18 +2121,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2073.9982 -2073.9982 13355.375 -13355.375
2050 1882.6931 -2079.8309 -2079.8309 13370.759 -13370.759
-Loop time of 0.0161982 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162079 on 2 procs for 10 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+98.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1882.6931 -2079.8309 -2079.8309 13370.759 -13370.759
2070 1882.6931 -2213.3038 -2213.3038 9546.2812 -9546.2812
-Loop time of 0.0264139 on 2 procs for 20 steps with 511 atoms
+Loop time of 0.0263422 on 2 procs for 20 steps with 511 atoms
-98.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -2141,7 +2141,7 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2073.9982 -2073.9982 13355.375 -13355.375
2050 1873.0586 -2079.2452 -2079.2452 13194.201 -13194.201
-Loop time of 0.016058 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160565 on 2 procs for 10 steps with 511 atoms
99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -2150,9 +2150,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1873.0586 -2079.2452 -2079.2452 13194.201 -13194.201
2068 1873.0586 -2213.3105 -2213.3105 9479.1571 -9479.1571
-Loop time of 0.0245786 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0244839 on 2 procs for 18 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
@@ -2161,7 +2161,7 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2079.2452 -2079.2452 12692.43 -12692.43
2060 1839.3366 -2082.2941 -2082.2941 13500.509 -13500.509
-Loop time of 0.0159945 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016 on 2 procs for 10 steps with 511 atoms
100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -2170,9 +2170,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1839.3366 -2082.2941 -2082.2941 13500.509 -13500.509
2078 1839.3366 -2213.3091 -2213.3091 9244.5653 -9244.5653
-Loop time of 0.024472 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.024399 on 2 procs for 18 steps with 511 atoms
-98.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2060
@@ -2181,18 +2181,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2082.2941 -2082.2941 13230.343 -13230.343
2070 1812.0102 -2083.5507 -2083.5507 12608.142 -12608.142
-Loop time of 0.0160818 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160382 on 2 procs for 10 steps with 511 atoms
-102.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1812.0102 -2083.5507 -2083.5507 12608.142 -12608.142
2087 1812.0102 -2213.3012 -2213.3012 9057.8505 -9057.8505
-Loop time of 0.0236413 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.02355 on 2 procs for 17 steps with 511 atoms
-101.5% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
@@ -2203,16 +2203,16 @@ Step Temp PotEng c_pe Press v_press
2080 1786.8296 -2083.1364 -2083.1364 12637.816 -12637.816
Loop time of 0.016428 on 2 procs for 10 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+97.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1786.8296 -2083.1364 -2083.1364 12637.816 -12637.816
2097 1786.8296 -2213.3074 -2213.3074 8885.1611 -8885.1611
-Loop time of 0.0233605 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0232855 on 2 procs for 17 steps with 511 atoms
-102.7% CPU use with 2 MPI tasks x no OpenMP threads
+103.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
@@ -2221,18 +2221,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2083.1364 -2083.1364 12728.272 -12728.272
2090 1814.9037 -2084.5568 -2084.5568 12946.336 -12946.336
-Loop time of 0.0164095 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164289 on 2 procs for 10 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+97.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1814.9037 -2084.5568 -2084.5568 12946.336 -12946.336
2110 1814.9037 -2213.2954 -2213.2954 9079.141 -9079.141
-Loop time of 0.0277824 on 2 procs for 20 steps with 511 atoms
+Loop time of 0.0276902 on 2 procs for 20 steps with 511 atoms
-100.8% CPU use with 2 MPI tasks x no OpenMP threads
+101.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
@@ -2241,18 +2241,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2083.1364 -2083.1364 12728.272 -12728.272
2090 1807.3685 -2084.0342 -2084.0342 12519.024 -12519.024
-Loop time of 0.0162636 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162835 on 2 procs for 10 steps with 511 atoms
-98.4% CPU use with 2 MPI tasks x no OpenMP threads
+98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1807.3685 -2084.0342 -2084.0342 12519.024 -12519.024
2108 1807.3685 -2213.3124 -2213.3124 9031.6368 -9031.6368
-Loop time of 0.0255635 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.025496 on 2 procs for 18 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
@@ -2261,18 +2261,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2084.0342 -2084.0342 12468.417 -12468.417
2100 1811.2907 -2085.1912 -2085.1912 12216.944 -12216.944
-Loop time of 0.0163629 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016376 on 2 procs for 10 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1811.2907 -2085.1912 -2085.1912 12216.944 -12216.944
2119 1811.2907 -2213.3011 -2213.3011 9054.5635 -9054.5635
-Loop time of 0.0265305 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0264349 on 2 procs for 19 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2290,18 +2290,18 @@ Step Temp PotEng c_pe Press v_press
2080 1770.4652 -2085.2112 -2085.2112 12487.005 -12487.005
2090 1780.0577 -2085.9973 -2085.9973 11957.188 -11957.188
2100 1762.0263 -2084.9344 -2084.9344 11720.251 -11720.251
-Loop time of 0.1642 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.163606 on 2 procs for 100 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1762.0263 -2084.9344 -2084.9344 11720.251 -11720.251
2117 1762.0263 -2213.3066 -2213.3066 8720.0208 -8720.0208
-Loop time of 0.022393 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0222859 on 2 procs for 17 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
@@ -2311,27 +2311,27 @@ Step Temp PotEng c_pe Press v_press
2100 1762.0263 -2082.5424 -2082.5424 12878.335 -12878.335
PRD done
-Loop time of 7.46534 on 2 procs for 17 steps with 511 atoms
+Loop time of 7.4289 on 2 procs for 17 steps with 511 atoms
-101.9% CPU use with 2 MPI tasks x no OpenMP threads
+102.1% CPU use with 2 MPI tasks x no OpenMP threads
PRD stats:
- Dephase time (%) = 1.26229 (16.9087)
- Dynamics time (%) = 3.3093 (44.3289)
- Quench time (%) = 2.30425 (30.8659)
- Comm time (%) = 0.101045 (1.35353)
+ Dephase time (%) = 1.26008 (16.9618)
+ Dynamics time (%) = 3.29736 (44.3856)
+ Quench time (%) = 2.29888 (30.9451)
+ Comm time (%) = 0.086907 (1.16985)
Output time (%) = 0 (0)
- Other time (%) = 0.645115 (8.64147)
+ Other time (%) = 0.628093 (8.45472)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 6.2072 | 6.331 | 6.4548 | 4.9 | 84.81
-Neigh | 0.10099 | 0.10289 | 0.10478 | 0.6 | 1.38
-Comm | 0.21609 | 0.34237 | 0.46864 | 21.6 | 4.59
-Output | 0.016265 | 0.016335 | 0.016404 | 0.1 | 0.22
-Modify | 0.02715 | 0.027615 | 0.02808 | 0.3 | 0.37
-Other | | 0.6451 | | | 8.64
+Pair | 6.1794 | 6.3093 | 6.4392 | 5.2 | 84.93
+Neigh | 0.10215 | 0.10398 | 0.10581 | 0.6 | 1.40
+Comm | 0.21034 | 0.34245 | 0.47456 | 22.6 | 4.61
+Output | 0.016468 | 0.016582 | 0.016695 | 0.1 | 0.22
+Modify | 0.028143 | 0.028517 | 0.028892 | 0.2 | 0.38
+Other | | 0.6281 | | | 8.45
Nlocal: 255.5 ave 259 max 252 min
Histogram: 1 0 0 0 0 0 0 0 0 1
diff --git a/examples/prd/screen.29Sep16.prd.g++.8.3 b/examples/prd/screen.5Oct16.prd.g++.8.3
similarity index 83%
rename from examples/prd/screen.29Sep16.prd.g++.8.3
rename to examples/prd/screen.5Oct16.prd.g++.8.3
index e5d2f7187635144a28f7b4684e2f3f2bc05afaf5..075ab683bc7f49e13da82b64e2500c18da3bfb2b 100644
--- a/examples/prd/screen.29Sep16.prd.g++.8.3
+++ b/examples/prd/screen.5Oct16.prd.g++.8.3
@@ -1,4 +1,4 @@
-LAMMPS (28 Sep 2016)
+LAMMPS (5 Oct 2016)
Processor partition = 3
Lattice spacing in x,y,z = 5.431 5.431 5.431
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
@@ -32,20 +32,20 @@ Step Temp E_pair E_mol TotEng Press
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
-Loop time of 0.141103 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.140259 on 2 procs for 100 steps with 511 atoms
-Performance: 61.232 ns/day, 0.392 hours/ns, 708.704 timesteps/s
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+Performance: 61.600 ns/day, 0.390 hours/ns, 712.967 timesteps/s
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.1262 | 0.13149 | 0.13678 | 1.5 | 93.19
-Neigh | 0.00081778 | 0.00083053 | 0.00084329 | 0.0 | 0.59
-Comm | 0.0020068 | 0.0072888 | 0.012571 | 6.2 | 5.17
-Output | 0.00015426 | 0.00016069 | 0.00016713 | 0.1 | 0.11
-Modify | 0.0010071 | 0.0010278 | 0.0010486 | 0.1 | 0.73
-Other | | 0.0003073 | | | 0.22
+Pair | 0.12527 | 0.13073 | 0.1362 | 1.5 | 93.21
+Neigh | 0.00081992 | 0.00083852 | 0.00085711 | 0.1 | 0.60
+Comm | 0.0017591 | 0.0072179 | 0.012677 | 6.4 | 5.15
+Output | 0.00014806 | 0.00014997 | 0.00015187 | 0.0 | 0.11
+Modify | 0.00099421 | 0.001017 | 0.0010397 | 0.1 | 0.73
+Other | | 0.0003043 | | | 0.22
Nlocal: 255.5 ave 260 max 251 min
Histogram: 1 0 0 0 0 0 0 0 0 1
@@ -75,9 +75,9 @@ Step Temp PotEng c_pe Press v_press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.4354 -2211.4354 7410.368 -7410.368
114 1083.0647 -2211.6275 -2211.6275 7404.1637 -7404.1637
-Loop time of 0.0181055 on 2 procs for 14 steps with 511 atoms
+Loop time of 0.0179837 on 2 procs for 14 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -93,9 +93,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
100 1800 -2152.0805 -2152.0805 16938.978 -16938.978
110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085
-Loop time of 0.0146542 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.014611 on 2 procs for 10 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+102.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -103,9 +103,9 @@ Step Temp PotEng c_pe Press v_press
110 1494.6273 -2129.2503 -2129.2503 17288.085 -17288.085
120 1494.6273 -2211.3899 -2211.3899 10262.192 -10262.192
125 1494.6273 -2211.6349 -2211.6349 10230.997 -10230.997
-Loop time of 0.0185324 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0183899 on 2 procs for 15 steps with 511 atoms
-97.1% CPU use with 2 MPI tasks x no OpenMP threads
+103.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 110
@@ -114,9 +114,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
110 1800 -2129.2503 -2129.2503 19385.406 -19385.406
120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081
-Loop time of 0.0153036 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015249 on 2 procs for 10 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -124,9 +124,9 @@ Step Temp PotEng c_pe Press v_press
120 1695.1011 -2119.9674 -2119.9674 19390.081 -19390.081
130 1695.1011 -2211.3599 -2211.3599 11635.772 -11635.772
135 1695.1011 -2211.6332 -2211.6332 11602.572 -11602.572
-Loop time of 0.019289 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0191145 on 2 procs for 15 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+102.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 120
@@ -135,9 +135,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
120 1800 -2119.9674 -2119.9674 20110.534 -20110.534
130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195
-Loop time of 0.0153441 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0152631 on 2 procs for 10 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -145,9 +145,9 @@ Step Temp PotEng c_pe Press v_press
130 1719.7087 -2112.603 -2112.603 19375.195 -19375.195
140 1719.7087 -2211.3021 -2211.3021 11804.192 -11804.192
146 1719.7087 -2211.6429 -2211.6429 11774.448 -11774.448
-Loop time of 0.020684 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0205219 on 2 procs for 16 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 130
@@ -156,9 +156,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
130 1800 -2112.603 -2112.603 19926.642 -19926.642
140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695
-Loop time of 0.0155231 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015465 on 2 procs for 10 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -166,9 +166,9 @@ Step Temp PotEng c_pe Press v_press
140 1792.4441 -2110.213 -2110.213 20158.695 -20158.695
150 1792.4441 -2211.2967 -2211.2967 12299.577 -12299.577
156 1792.4441 -2211.6429 -2211.6429 12274.873 -12274.873
-Loop time of 0.020664 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0204725 on 2 procs for 16 steps with 511 atoms
-96.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 140
@@ -177,9 +177,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
140 1800 -2110.213 -2110.213 20210.589 -20210.589
150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418
-Loop time of 0.0158064 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157099 on 2 procs for 10 steps with 511 atoms
-98.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -187,9 +187,9 @@ Step Temp PotEng c_pe Press v_press
150 1826.0947 -2110.1993 -2110.1993 19818.418 -19818.418
160 1826.0947 -2211.3065 -2211.3065 12514.257 -12514.257
165 1826.0947 -2211.6316 -2211.6316 12513.643 -12513.643
-Loop time of 0.0180173 on 2 procs for 15 steps with 511 atoms
+Loop time of 0.0178406 on 2 procs for 15 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 150
@@ -198,9 +198,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
150 1800 -2110.1993 -2110.1993 19639.197 -19639.197
160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513
-Loop time of 0.0154845 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0154055 on 2 procs for 10 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -208,9 +208,9 @@ Step Temp PotEng c_pe Press v_press
160 1706.8822 -2102.4671 -2102.4671 19281.513 -19281.513
170 1706.8822 -2211.191 -2211.191 11685.981 -11685.981
176 1706.8822 -2211.6404 -2211.6404 11693.559 -11693.559
-Loop time of 0.0196824 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0195124 on 2 procs for 16 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+94.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 160
@@ -219,9 +219,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
160 1800 -2102.4671 -2102.4671 19921.052 -19921.052
170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833
-Loop time of 0.0159204 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158595 on 2 procs for 10 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+97.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -229,9 +229,9 @@ Step Temp PotEng c_pe Press v_press
170 1889.4296 -2106.7949 -2106.7949 19118.833 -19118.833
180 1889.4296 -2211.2394 -2211.2394 12925.336 -12925.336
186 1889.4296 -2211.6413 -2211.6413 12949.766 -12949.766
-Loop time of 0.0197525 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0195515 on 2 procs for 16 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+94.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 170
@@ -240,9 +240,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
170 1800 -2106.7949 -2106.7949 18504.624 -18504.624
180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733
-Loop time of 0.0159998 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159271 on 2 procs for 10 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+97.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -250,9 +250,9 @@ Step Temp PotEng c_pe Press v_press
180 1725.9652 -2100.5113 -2100.5113 17911.733 -17911.733
190 1725.9652 -2211.2004 -2211.2004 11805.486 -11805.486
196 1725.9652 -2211.6408 -2211.6408 11828.396 -11828.396
-Loop time of 0.0199516 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0197616 on 2 procs for 16 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+98.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 180
@@ -261,9 +261,9 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
180 1800 -2100.5113 -2100.5113 18420.209 -18420.209
190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331
-Loop time of 0.015974 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015925 on 2 procs for 10 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
@@ -271,9 +271,9 @@ Step Temp PotEng c_pe Press v_press
190 1725.0922 -2094.1893 -2094.1893 17835.331 -17835.331
200 1725.0922 -2211.2378 -2211.2378 11786.155 -11786.155
206 1725.0922 -2211.6394 -2211.6394 11823.08 -11823.08
-Loop time of 0.019673 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0195639 on 2 procs for 16 steps with 511 atoms
-96.6% CPU use with 2 MPI tasks x no OpenMP threads
+97.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
@@ -282,18 +282,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2094.1893 -2094.1893 18349.803 -18349.803
200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547
-Loop time of 0.0159996 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159276 on 2 procs for 10 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+97.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1797.161 -2092.6225 -2092.6225 17747.547 -17747.547
216 1797.161 -2211.7709 -2211.7709 10646.98 -10646.98
-Loop time of 0.0198315 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0197699 on 2 procs for 16 steps with 511 atoms
-98.3% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 190
@@ -302,18 +302,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
190 1800 -2094.1893 -2094.1893 18349.803 -18349.803
200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
-Loop time of 0.0160244 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159428 on 2 procs for 10 steps with 511 atoms
-96.7% CPU use with 2 MPI tasks x no OpenMP threads
+97.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1871.1596 -2097.5383 -2097.5383 19523.763 -19523.763
216 1871.1596 -2211.6385 -2211.6385 12829.989 -12829.989
-Loop time of 0.0206721 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0204897 on 2 procs for 16 steps with 511 atoms
-99.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 100
@@ -331,18 +331,18 @@ Step Temp PotEng c_pe Press v_press
180 1838.9422 -2085.2173 -2085.2173 14160.597 -14160.597
190 1895.3068 -2087.3776 -2087.3776 15006.983 -15006.983
200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716
-Loop time of 0.165143 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.164373 on 2 procs for 100 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
200 1840.631 -2082.4041 -2082.4041 16035.716 -16035.716
217 1840.631 -2213.3071 -2213.3071 9258.7703 -9258.7703
-Loop time of 0.0221279 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0220006 on 2 procs for 17 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 200
@@ -360,7 +360,7 @@ Step Temp PotEng c_pe Press v_press
280 1853.1898 -2076.5438 -2076.5438 14148.641 -14148.641
290 1876.144 -2077.0979 -2077.0979 15189.755 -15189.755
300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131
-Loop time of 0.163124 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.162136 on 2 procs for 100 steps with 511 atoms
99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -369,9 +369,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
300 1957.6737 -2081.6235 -2081.6235 15475.131 -15475.131
316 1957.6737 -2213.3047 -2213.3047 10059.357 -10059.357
-Loop time of 0.0206184 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.020499 on 2 procs for 16 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 300
@@ -389,18 +389,18 @@ Step Temp PotEng c_pe Press v_press
380 1834.0259 -2069.2229 -2069.2229 13804.939 -13804.939
390 1941.5258 -2076.7816 -2076.7816 16553.893 -16553.893
400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283
-Loop time of 0.167514 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166713 on 2 procs for 100 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
400 2276.4068 -2099.7153 -2099.7153 18008.283 -18008.283
417 2276.4068 -2213.3141 -2213.3141 12251.357 -12251.357
-Loop time of 0.0228391 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022706 on 2 procs for 17 steps with 511 atoms
-100.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -416,18 +416,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
400 1800 -2081.8654 -2081.8654 15093.016 -15093.016
410 1758.9073 -2080.0553 -2080.0553 14791.898 -14791.898
-Loop time of 0.0165081 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0164499 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+97.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
410 1758.9073 -2080.0553 -2080.0553 14791.898 -14791.898
427 1758.9073 -2213.3038 -2213.3038 8693.6551 -8693.6551
-Loop time of 0.0231091 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0229044 on 2 procs for 17 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 410
@@ -436,18 +436,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
410 1800 -2080.0553 -2080.0553 15074.125 -15074.125
420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369
-Loop time of 0.0158336 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157659 on 2 procs for 10 steps with 511 atoms
-101.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
420 1805.0863 -2081.2638 -2081.2638 14077.369 -14077.369
437 1805.0863 -2213.3043 -2213.3043 9007.7065 -9007.7065
-Loop time of 0.0230117 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022839 on 2 procs for 17 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 420
@@ -456,18 +456,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
420 1800 -2081.2638 -2081.2638 14042.436 -14042.436
430 1864.0387 -2086.3826 -2086.3826 13172.422 -13172.422
-Loop time of 0.016021 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159628 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
430 1864.0387 -2086.3826 -2086.3826 13172.422 -13172.422
447 1864.0387 -2213.3027 -2213.3027 9415.0318 -9415.0318
-Loop time of 0.022297 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0221155 on 2 procs for 17 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 430
@@ -476,18 +476,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
430 1800 -2086.3826 -2086.3826 12732.6 -12732.6
440 1811.2834 -2088.021 -2088.021 12272.314 -12272.314
-Loop time of 0.0160465 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159974 on 2 procs for 10 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
440 1811.2834 -2088.021 -2088.021 12272.314 -12272.314
457 1811.2834 -2213.3033 -2213.3033 9052.9429 -9052.9429
-Loop time of 0.0229986 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0228176 on 2 procs for 17 steps with 511 atoms
-97.8% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 440
@@ -496,18 +496,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
440 1800 -2088.021 -2088.021 12194.819 -12194.819
450 1818.5868 -2090.1574 -2090.1574 12610.2 -12610.2
-Loop time of 0.0160896 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016106 on 2 procs for 10 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
450 1818.5868 -2090.1574 -2090.1574 12610.2 -12610.2
467 1818.5868 -2213.3087 -2213.3087 9108.4247 -9108.4247
-Loop time of 0.0230551 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0228524 on 2 procs for 17 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 450
@@ -516,18 +516,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
450 1800 -2090.1574 -2090.1574 12482.544 -12482.544
460 1808.6901 -2091.639 -2091.639 12763.901 -12763.901
-Loop time of 0.0159509 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015883 on 2 procs for 10 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+100.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
460 1808.6901 -2091.639 -2091.639 12763.901 -12763.901
477 1808.6901 -2213.3106 -2213.3106 9036.7014 -9036.7014
-Loop time of 0.0237405 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0235381 on 2 procs for 17 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 460
@@ -536,18 +536,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
460 1800 -2091.639 -2091.639 12704.217 -12704.217
470 1790.8994 -2091.9526 -2091.9526 13063.705 -13063.705
-Loop time of 0.0161541 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160849 on 2 procs for 10 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
470 1790.8994 -2091.9526 -2091.9526 13063.705 -13063.705
487 1790.8994 -2213.3084 -2213.3084 8913.5383 -8913.5383
-Loop time of 0.0228741 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0226779 on 2 procs for 17 steps with 511 atoms
-96.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 470
@@ -556,18 +556,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
470 1800 -2091.9526 -2091.9526 13126.209 -13126.209
480 1696.5225 -2085.9575 -2085.9575 12900.678 -12900.678
-Loop time of 0.0158789 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157865 on 2 procs for 10 steps with 511 atoms
-100.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
480 1696.5225 -2085.9575 -2085.9575 12900.678 -12900.678
496 1696.5225 -2213.2958 -2213.2958 8267.2037 -8267.2037
-Loop time of 0.0205455 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0203841 on 2 procs for 16 steps with 511 atoms
-102.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 480
@@ -576,18 +576,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
480 1800 -2085.9575 -2085.9575 13611.369 -13611.369
490 1791.4031 -2086.194 -2086.194 12692.074 -12692.074
-Loop time of 0.0160944 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160241 on 2 procs for 10 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
490 1791.4031 -2086.194 -2086.194 12692.074 -12692.074
506 1791.4031 -2213.2998 -2213.2998 8921.5437 -8921.5437
-Loop time of 0.0215945 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0214276 on 2 procs for 16 steps with 511 atoms
-97.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 490
@@ -596,18 +596,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
490 1800 -2086.194 -2086.194 12751.118 -12751.118
500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
-Loop time of 0.0161633 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161066 on 2 procs for 10 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
500 1887.0037 -2092.7917 -2092.7917 11276.544 -11276.544
516 1887.0037 -2213.3023 -2213.3023 9576.2226 -9576.2226
-Loop time of 0.0226319 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0224831 on 2 procs for 16 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 400
@@ -625,18 +625,18 @@ Step Temp PotEng c_pe Press v_press
480 1762.791 -2088.7644 -2088.7644 11924.277 -11924.277
490 1769.3646 -2089.4768 -2089.4768 12383.777 -12383.777
500 1796.2024 -2091.5066 -2091.5066 12434.923 -12434.923
-Loop time of 0.165777 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.164969 on 2 procs for 100 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
500 1796.2024 -2091.5066 -2091.5066 12434.923 -12434.923
517 1796.2024 -2213.314 -2213.314 8954.204 -8954.204
-Loop time of 0.0237749 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.023618 on 2 procs for 17 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+101.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 500
@@ -654,18 +654,18 @@ Step Temp PotEng c_pe Press v_press
580 1732.0768 -2084.6394 -2084.6394 12053.325 -12053.325
590 1839.7213 -2091.1499 -2091.1499 13040.925 -13040.925
600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
-Loop time of 0.168363 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167378 on 2 procs for 100 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
600 1869.5697 -2092.5366 -2092.5366 14413.399 -14413.399
616 1869.5697 -2213.2971 -2213.2971 9455.0761 -9455.0761
-Loop time of 0.0222496 on 2 procs for 16 steps with 511 atoms
+Loop time of 0.0221071 on 2 procs for 16 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -681,18 +681,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
600 1800 -2085.8105 -2085.8105 13260.091 -13260.091
610 1799.8237 -2085.281 -2085.281 13603.763 -13603.763
-Loop time of 0.015527 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0154324 on 2 procs for 10 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+97.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
610 1799.8237 -2085.281 -2085.281 13603.763 -13603.763
627 1799.8237 -2213.2987 -2213.2987 8978.9139 -8978.9139
-Loop time of 0.0241024 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0238576 on 2 procs for 17 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 610
@@ -701,18 +701,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
610 1800 -2085.281 -2085.281 13604.973 -13604.973
620 1906.3995 -2091.8063 -2091.8063 13740.414 -13740.414
-Loop time of 0.0155261 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0154254 on 2 procs for 10 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+97.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
620 1906.3995 -2091.8063 -2091.8063 13740.414 -13740.414
637 1906.3995 -2213.3008 -2213.3008 9708.7879 -9708.7879
-Loop time of 0.0236366 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0234131 on 2 procs for 17 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 620
@@ -721,18 +721,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
620 1800 -2091.8063 -2091.8063 13009.655 -13009.655
630 1779.7062 -2090.0279 -2090.0279 11941.646 -11941.646
-Loop time of 0.01596 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158505 on 2 procs for 10 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
630 1779.7062 -2090.0279 -2090.0279 11941.646 -11941.646
647 1779.7062 -2213.2977 -2213.2977 8840.1839 -8840.1839
-Loop time of 0.02317 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0229505 on 2 procs for 17 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 630
@@ -741,18 +741,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
630 1800 -2090.0279 -2090.0279 12081.025 -12081.025
640 1829.6769 -2091.557 -2091.557 12826.911 -12826.911
-Loop time of 0.016345 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162294 on 2 procs for 10 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
640 1829.6769 -2091.557 -2091.557 12826.911 -12826.911
657 1829.6769 -2213.3048 -2213.3048 9180.9045 -9180.9045
-Loop time of 0.0225902 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0223811 on 2 procs for 17 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+102.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 640
@@ -761,18 +761,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
640 1800 -2091.557 -2091.557 12623.088 -12623.088
650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381
-Loop time of 0.0159045 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015798 on 2 procs for 10 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
650 1743.4633 -2087.41 -2087.41 13198.381 -13198.381
668 1743.4633 -2213.3125 -2213.3125 8590.2464 -8590.2464
-Loop time of 0.0239065 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0236833 on 2 procs for 18 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 650
@@ -781,18 +781,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
650 1800 -2087.41 -2087.41 13586.679 -13586.679
660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133
-Loop time of 0.0161555 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160608 on 2 procs for 10 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
660 1807.7066 -2087.483 -2087.483 12634.133 -12634.133
677 1807.7066 -2213.299 -2213.299 9035.3853 -9035.3853
-Loop time of 0.0224271 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0222125 on 2 procs for 17 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 660
@@ -801,18 +801,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
660 1800 -2087.483 -2087.483 12581.203 -12581.203
670 1782.6288 -2085.8976 -2085.8976 11803.713 -11803.713
-Loop time of 0.0161245 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160315 on 2 procs for 10 steps with 511 atoms
-102.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
670 1782.6288 -2085.8976 -2085.8976 11803.713 -11803.713
687 1782.6288 -2213.3057 -2213.3057 8859.6858 -8859.6858
-Loop time of 0.0222664 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022137 on 2 procs for 17 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+97.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 670
@@ -821,18 +821,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
670 1800 -2085.8976 -2085.8976 11923.02 -11923.02
680 1750.5482 -2082.1704 -2082.1704 12415.164 -12415.164
-Loop time of 0.016124 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016055 on 2 procs for 10 steps with 511 atoms
-96.1% CPU use with 2 MPI tasks x no OpenMP threads
+96.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
680 1750.5482 -2082.1704 -2082.1704 12415.164 -12415.164
697 1750.5482 -2213.2974 -2213.2974 8635.6458 -8635.6458
-Loop time of 0.02259 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022373 on 2 procs for 17 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+96.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 680
@@ -841,18 +841,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
680 1800 -2082.1704 -2082.1704 12754.803 -12754.803
690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457
-Loop time of 0.0158324 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158465 on 2 procs for 10 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+97.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
690 1842.7186 -2084.5008 -2084.5008 13597.457 -13597.457
707 1842.7186 -2213.3026 -2213.3026 9273.0651 -9273.0651
-Loop time of 0.023934 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0237141 on 2 procs for 17 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 690
@@ -861,18 +861,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
690 1800 -2084.5008 -2084.5008 13304.063 -13304.063
700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
-Loop time of 0.015981 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159156 on 2 procs for 10 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
700 1845.5262 -2087.0468 -2087.0468 12525.996 -12525.996
717 1845.5262 -2213.3071 -2213.3071 9292.3043 -9292.3043
-Loop time of 0.0236785 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0234549 on 2 procs for 17 steps with 511 atoms
-97.1% CPU use with 2 MPI tasks x no OpenMP threads
+102.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 600
@@ -890,7 +890,7 @@ Step Temp PotEng c_pe Press v_press
680 1738.4201 -2077.2973 -2077.2973 13096.81 -13096.81
690 1804.188 -2081.2681 -2081.2681 13080.593 -13080.593
700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997
-Loop time of 0.168137 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167212 on 2 procs for 100 steps with 511 atoms
99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -899,9 +899,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
700 1826.1805 -2082.3286 -2082.3286 13588.997 -13588.997
718 1826.1805 -2213.313 -2213.313 9157.1032 -9157.1032
-Loop time of 0.0237501 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0235814 on 2 procs for 18 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+97.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 700
@@ -919,18 +919,18 @@ Step Temp PotEng c_pe Press v_press
780 1760.316 -2076.6103 -2076.6103 12452.682 -12452.682
790 1751.5889 -2076.0594 -2076.0594 11666.796 -11666.796
800 1746.8598 -2075.7036 -2075.7036 11844.159 -11844.159
-Loop time of 0.164827 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.164038 on 2 procs for 100 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
800 1746.8598 -2075.7036 -2075.7036 11844.159 -11844.159
819 1746.8598 -2213.3104 -2213.3104 8611.661 -8611.661
-Loop time of 0.0256724 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0255235 on 2 procs for 19 steps with 511 atoms
-97.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 800
@@ -948,7 +948,7 @@ Step Temp PotEng c_pe Press v_press
880 1644.5413 -2075.3267 -2075.3267 11039.021 -11039.021
890 1677.6231 -2077.3399 -2077.3399 10152.151 -10152.151
900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851
-Loop time of 0.163406 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.162488 on 2 procs for 100 steps with 511 atoms
99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -957,9 +957,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
900 1765.7104 -2082.809 -2082.809 10558.851 -10558.851
918 1765.7104 -2213.3053 -2213.3053 8742.65 -8742.65
-Loop time of 0.0229211 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0227835 on 2 procs for 18 steps with 511 atoms
-98.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -975,18 +975,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
900 1800 -2078.5784 -2078.5784 12957.229 -12957.229
910 1858.0747 -2082.0116 -2082.0116 12692.901 -12692.901
-Loop time of 0.015862 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015763 on 2 procs for 10 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
910 1858.0747 -2082.0116 -2082.0116 12692.901 -12692.901
928 1858.0747 -2213.3113 -2213.3113 9375.3419 -9375.3419
-Loop time of 0.0233734 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023168 on 2 procs for 18 steps with 511 atoms
-102.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 910
@@ -995,18 +995,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
910 1800 -2082.0116 -2082.0116 12294.04 -12294.04
920 1868.0697 -2086.1433 -2086.1433 12868.759 -12868.759
-Loop time of 0.0160387 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159235 on 2 procs for 10 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
920 1868.0697 -2086.1433 -2086.1433 12868.759 -12868.759
938 1868.0697 -2213.3127 -2213.3127 9449.1082 -9449.1082
-Loop time of 0.0234835 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023262 on 2 procs for 18 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+101.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 920
@@ -1015,18 +1015,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
920 1800 -2086.1433 -2086.1433 12401.251 -12401.251
930 1824.3517 -2087.4355 -2087.4355 12559.463 -12559.463
-Loop time of 0.0157449 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156441 on 2 procs for 10 steps with 511 atoms
-98.4% CPU use with 2 MPI tasks x no OpenMP threads
+102.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
930 1824.3517 -2087.4355 -2087.4355 12559.463 -12559.463
947 1824.3517 -2213.3069 -2213.3069 9147.3767 -9147.3767
-Loop time of 0.0217199 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0215214 on 2 procs for 17 steps with 511 atoms
-96.7% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 930
@@ -1035,18 +1035,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
930 1800 -2087.4355 -2087.4355 12392.215 -12392.215
940 1774.4714 -2085.4371 -2085.4371 12982.833 -12982.833
-Loop time of 0.016104 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015964 on 2 procs for 10 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
940 1774.4714 -2085.4371 -2085.4371 12982.833 -12982.833
957 1774.4714 -2213.3003 -2213.3003 8802.6153 -8802.6153
-Loop time of 0.0212835 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0210805 on 2 procs for 17 steps with 511 atoms
-103.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 940
@@ -1055,18 +1055,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
940 1800 -2085.4371 -2085.4371 13158.165 -13158.165
950 1836.8868 -2087.5318 -2087.5318 12586.713 -12586.713
-Loop time of 0.0160811 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159912 on 2 procs for 10 steps with 511 atoms
-99.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
950 1836.8868 -2087.5318 -2087.5318 12586.713 -12586.713
968 1836.8868 -2213.3136 -2213.3136 9228.4341 -9228.4341
-Loop time of 0.022758 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0226896 on 2 procs for 18 steps with 511 atoms
-96.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 950
@@ -1075,18 +1075,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
950 1800 -2087.5318 -2087.5318 12333.372 -12333.372
960 1809.7159 -2087.8455 -2087.8455 11910.251 -11910.251
-Loop time of 0.0160105 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0159135 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
960 1809.7159 -2087.8455 -2087.8455 11910.251 -11910.251
977 1809.7159 -2213.3101 -2213.3101 9047.3044 -9047.3044
-Loop time of 0.0221682 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0219334 on 2 procs for 17 steps with 511 atoms
-101.5% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 960
@@ -1095,18 +1095,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
960 1800 -2087.8455 -2087.8455 11843.521 -11843.521
970 1772.607 -2085.7056 -2085.7056 11630.436 -11630.436
-Loop time of 0.0162413 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016155 on 2 procs for 10 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
970 1772.607 -2085.7056 -2085.7056 11630.436 -11630.436
987 1772.607 -2213.3014 -2213.3014 8793.0459 -8793.0459
-Loop time of 0.0215034 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.021307 on 2 procs for 17 steps with 511 atoms
-97.6% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 970
@@ -1115,18 +1115,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
970 1800 -2085.7056 -2085.7056 11818.573 -11818.573
980 1864.1659 -2089.5888 -2089.5888 11678.315 -11678.315
-Loop time of 0.015889 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158045 on 2 procs for 10 steps with 511 atoms
-94.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
980 1864.1659 -2089.5888 -2089.5888 11678.315 -11678.315
998 1864.1659 -2213.3132 -2213.3132 9417.9403 -9417.9403
-Loop time of 0.0235715 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0233786 on 2 procs for 18 steps with 511 atoms
-97.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 980
@@ -1135,18 +1135,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
980 1800 -2089.5888 -2089.5888 11237.62 -11237.62
990 1748.382 -2085.8484 -2085.8484 11099.356 -11099.356
-Loop time of 0.0162416 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016134 on 2 procs for 10 steps with 511 atoms
-98.5% CPU use with 2 MPI tasks x no OpenMP threads
+99.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
990 1748.382 -2085.8484 -2085.8484 11099.356 -11099.356
1008 1748.382 -2213.3108 -2213.3108 8623.1906 -8623.1906
-Loop time of 0.0226262 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0224226 on 2 procs for 18 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 990
@@ -1155,18 +1155,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
990 1800 -2085.8484 -2085.8484 11453.872 -11453.872
1000 1796.6038 -2085.25 -2085.25 11496.716 -11496.716
-Loop time of 0.0157764 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156856 on 2 procs for 10 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1796.6038 -2085.25 -2085.25 11496.716 -11496.716
1018 1796.6038 -2213.3039 -2213.3039 8953.0204 -8953.0204
-Loop time of 0.022402 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0221995 on 2 procs for 18 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 900
@@ -1184,18 +1184,18 @@ Step Temp PotEng c_pe Press v_press
980 1773.4979 -2079.136 -2079.136 12563.727 -12563.727
990 1831.7069 -2082.0403 -2082.0403 12869.987 -12869.987
1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
-Loop time of 0.167065 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.166276 on 2 procs for 100 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1000 1882.6735 -2084.4584 -2084.4584 13599.622 -13599.622
1017 1882.6735 -2213.3149 -2213.3149 9546.4879 -9546.4879
-Loop time of 0.0232329 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0230896 on 2 procs for 17 steps with 511 atoms
-96.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1000
@@ -1213,18 +1213,18 @@ Step Temp PotEng c_pe Press v_press
1080 1783.5932 -2073.6699 -2073.6699 13412.567 -13412.567
1090 1845.2786 -2077.4357 -2077.4357 12588.732 -12588.732
1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
-Loop time of 0.164198 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.163412 on 2 procs for 100 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1849.7687 -2077.4466 -2077.4466 12716.494 -12716.494
1118 1849.7687 -2213.3048 -2213.3048 9315.5309 -9315.5309
-Loop time of 0.0245485 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.024353 on 2 procs for 18 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1240,18 +1240,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1100 1800 -2077.4466 -2077.4466 12374.68 -12374.68
1110 1824.6131 -2078.8292 -2078.8292 12410.044 -12410.044
-Loop time of 0.0164146 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163569 on 2 procs for 10 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+97.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1824.6131 -2078.8292 -2078.8292 12410.044 -12410.044
1129 1824.6131 -2213.3128 -2213.3128 9150.1514 -9150.1514
-Loop time of 0.0259774 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0257725 on 2 procs for 19 steps with 511 atoms
-102.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1110
@@ -1260,18 +1260,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1110 1800 -2078.8292 -2078.8292 12241 -12241
1120 1756.7324 -2075.7335 -2075.7335 12650.16 -12650.16
-Loop time of 0.0162965 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016238 on 2 procs for 10 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1756.7324 -2075.7335 -2075.7335 12650.16 -12650.16
1139 1756.7324 -2213.3126 -2213.3126 8683.0206 -8683.0206
-Loop time of 0.025703 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0254591 on 2 procs for 19 steps with 511 atoms
-97.3% CPU use with 2 MPI tasks x no OpenMP threads
+98.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1120
@@ -1280,18 +1280,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1120 1800 -2075.7335 -2075.7335 12947.325 -12947.325
1130 1776.3354 -2073.8606 -2073.8606 13569.058 -13569.058
-Loop time of 0.016197 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161216 on 2 procs for 10 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+105.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1776.3354 -2073.8606 -2073.8606 13569.058 -13569.058
1148 1776.3354 -2213.2995 -2213.2995 8810.002 -8810.002
-Loop time of 0.024286 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0240735 on 2 procs for 18 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1130
@@ -1300,18 +1300,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1130 1800 -2073.8606 -2073.8606 13731.588 -13731.588
1140 1935.7181 -2082.4891 -2082.4891 13498.265 -13498.265
-Loop time of 0.0158005 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157355 on 2 procs for 10 steps with 511 atoms
-104.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1935.7181 -2082.4891 -2082.4891 13498.265 -13498.265
1157 1935.7181 -2213.2828 -2213.2828 9906.1205 -9906.1205
-Loop time of 0.0222745 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0221119 on 2 procs for 17 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+101.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1140
@@ -1320,18 +1320,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1140 1800 -2082.4891 -2082.4891 12566.144 -12566.144
1150 1771.3521 -2080.286 -2080.286 12494.764 -12494.764
-Loop time of 0.0157424 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015692 on 2 procs for 10 steps with 511 atoms
-95.3% CPU use with 2 MPI tasks x no OpenMP threads
+101.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1771.3521 -2080.286 -2080.286 12494.764 -12494.764
1170 1771.3521 -2213.3219 -2213.3219 8779.1293 -8779.1293
-Loop time of 0.0252864 on 2 procs for 20 steps with 511 atoms
+Loop time of 0.0250825 on 2 procs for 20 steps with 511 atoms
-100.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1150
@@ -1340,18 +1340,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1150 1800 -2080.286 -2080.286 12691.52 -12691.52
1160 1805.6336 -2080.2654 -2080.2654 11923.522 -11923.522
-Loop time of 0.0158432 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157707 on 2 procs for 10 steps with 511 atoms
-101.0% CPU use with 2 MPI tasks x no OpenMP threads
+101.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1805.6336 -2080.2654 -2080.2654 11923.522 -11923.522
1178 1805.6336 -2213.3022 -2213.3022 9014.9845 -9014.9845
-Loop time of 0.0227859 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0225914 on 2 procs for 18 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1160
@@ -1360,18 +1360,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1160 1800 -2080.2654 -2080.2654 11884.83 -11884.83
1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502
-Loop time of 0.0161099 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160296 on 2 procs for 10 steps with 511 atoms
-99.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1803.6244 -2080.0286 -2080.0286 11671.502 -11671.502
1189 1803.6244 -2213.3084 -2213.3084 9011.195 -9011.195
-Loop time of 0.024102 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0239071 on 2 procs for 19 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+100.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1170
@@ -1380,18 +1380,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1170 1800 -2080.0286 -2080.0286 11646.61 -11646.61
1180 1766.9044 -2077.2773 -2077.2773 12578.51 -12578.51
-Loop time of 0.0160956 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160121 on 2 procs for 10 steps with 511 atoms
-96.3% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1766.9044 -2077.2773 -2077.2773 12578.51 -12578.51
1200 1766.9044 -2213.3147 -2213.3147 8739.947 -8739.947
-Loop time of 0.0249381 on 2 procs for 20 steps with 511 atoms
+Loop time of 0.024729 on 2 procs for 20 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+101.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1180
@@ -1400,18 +1400,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1180 1800 -2077.2773 -2077.2773 12805.813 -12805.813
1190 1807.2227 -2077.0372 -2077.0372 12632.364 -12632.364
-Loop time of 0.0159512 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158939 on 2 procs for 10 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+97.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1807.2227 -2077.0372 -2077.0372 12632.364 -12632.364
1209 1807.2227 -2213.3166 -2213.3166 9029.2067 -9029.2067
-Loop time of 0.02345 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0232291 on 2 procs for 19 steps with 511 atoms
-98.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1190
@@ -1420,18 +1420,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1190 1800 -2077.0372 -2077.0372 12582.757 -12582.757
1200 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231
-Loop time of 0.0163809 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016293 on 2 procs for 10 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+104.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1831.2735 -2078.2467 -2078.2467 12680.231 -12680.231
1218 1831.2735 -2213.2823 -2213.2823 9190.3164 -9190.3164
-Loop time of 0.0219769 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.021831 on 2 procs for 18 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+98.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1100
@@ -1449,18 +1449,18 @@ Step Temp PotEng c_pe Press v_press
1180 1877.4767 -2073.4734 -2073.4734 12484.463 -12484.463
1190 1914.3188 -2075.1181 -2075.1181 12920.788 -12920.788
1200 1843.3121 -2069.7488 -2069.7488 13933.354 -13933.354
-Loop time of 0.167913 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167132 on 2 procs for 100 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1200 1843.3121 -2069.7488 -2069.7488 13933.354 -13933.354
1217 1843.3121 -2213.3021 -2213.3021 9272.2033 -9272.2033
-Loop time of 0.0225494 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022436 on 2 procs for 17 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+98.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1200
@@ -1478,18 +1478,18 @@ Step Temp PotEng c_pe Press v_press
1280 1797.9402 -2070.5212 -2070.5212 12623.591 -12623.591
1290 1941.7414 -2080.3918 -2080.3918 12442.126 -12442.126
1300 1910.6547 -2078.9516 -2078.9516 12986.829 -12986.829
-Loop time of 0.168036 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167276 on 2 procs for 100 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1300 1910.6547 -2078.9516 -2078.9516 12986.829 -12986.829
1317 1910.6547 -2213.3047 -2213.3047 9739.1475 -9739.1475
-Loop time of 0.021683 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.021559 on 2 procs for 17 steps with 511 atoms
-101.4% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1300
@@ -1507,18 +1507,18 @@ Step Temp PotEng c_pe Press v_press
1380 1710.1725 -2068.1063 -2068.1063 11239.386 -11239.386
1390 1858.265 -2078.4876 -2078.4876 12628.569 -12628.569
1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859
-Loop time of 0.164251 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.163433 on 2 procs for 100 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1400 2158.8248 -2099.0182 -2099.0182 13848.859 -13848.859
1417 2158.8248 -2213.3101 -2213.3101 11445.42 -11445.42
-Loop time of 0.0224036 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0222476 on 2 procs for 17 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+98.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1534,18 +1534,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1400 1800 -2073.6269 -2073.6269 11064.044 -11064.044
1410 1705.6898 -2068.0079 -2068.0079 12622.642 -12622.642
-Loop time of 0.0160955 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160284 on 2 procs for 10 steps with 511 atoms
-99.4% CPU use with 2 MPI tasks x no OpenMP threads
+102.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1705.6898 -2068.0079 -2068.0079 12622.642 -12622.642
1428 1705.6898 -2213.316 -2213.316 8332.1707 -8332.1707
-Loop time of 0.0237691 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0235891 on 2 procs for 18 steps with 511 atoms
-98.9% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1410
@@ -1554,18 +1554,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1410 1800 -2068.0079 -2068.0079 13270.37 -13270.37
1420 1870.8513 -2073.2242 -2073.2242 11400.091 -11400.091
-Loop time of 0.0160171 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015973 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+100.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1870.8513 -2073.2242 -2073.2242 11400.091 -11400.091
1437 1870.8513 -2213.2954 -2213.2954 9463.8708 -9463.8708
-Loop time of 0.0232046 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022995 on 2 procs for 17 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1420
@@ -1574,18 +1574,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1420 1800 -2073.2242 -2073.2242 10913.48 -10913.48
1430 1727.6864 -2068.8973 -2068.8973 12023.196 -12023.196
-Loop time of 0.016191 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161054 on 2 procs for 10 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1727.6864 -2068.8973 -2068.8973 12023.196 -12023.196
1448 1727.6864 -2213.31 -2213.31 8480.0076 -8480.0076
-Loop time of 0.023874 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0236845 on 2 procs for 18 steps with 511 atoms
-100.5% CPU use with 2 MPI tasks x no OpenMP threads
+101.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1430
@@ -1594,18 +1594,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1430 1800 -2068.8973 -2068.8973 12519.85 -12519.85
1440 1858.3909 -2073.1348 -2073.1348 12506.946 -12506.946
-Loop time of 0.0161405 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016072 on 2 procs for 10 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1858.3909 -2073.1348 -2073.1348 12506.946 -12506.946
1458 1858.3909 -2213.3151 -2213.3151 9377.9472 -9377.9472
-Loop time of 0.0232861 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0230874 on 2 procs for 18 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+97.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1440
@@ -1614,18 +1614,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1440 1800 -2073.1348 -2073.1348 12105.913 -12105.913
1450 1796.5538 -2073.2652 -2073.2652 12792.511 -12792.511
-Loop time of 0.015785 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015717 on 2 procs for 10 steps with 511 atoms
-101.3% CPU use with 2 MPI tasks x no OpenMP threads
+101.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1796.5538 -2073.2652 -2073.2652 12792.511 -12792.511
1468 1796.5538 -2213.3121 -2213.3121 8952.939 -8952.939
-Loop time of 0.0249465 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.024749 on 2 procs for 18 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1450
@@ -1634,18 +1634,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1450 1800 -2073.2652 -2073.2652 12816.179 -12816.179
1460 1851.388 -2077.0076 -2077.0076 11453.588 -11453.588
-Loop time of 0.0159795 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158908 on 2 procs for 10 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+100.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1851.388 -2077.0076 -2077.0076 11453.588 -11453.588
1477 1851.388 -2213.3031 -2213.3031 9330.3807 -9330.3807
-Loop time of 0.022296 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0220716 on 2 procs for 17 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1460
@@ -1654,18 +1654,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1460 1800 -2077.0076 -2077.0076 11100.652 -11100.652
1470 1815.9471 -2078.4295 -2078.4295 11034.558 -11034.558
-Loop time of 0.016192 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0160835 on 2 procs for 10 steps with 511 atoms
-98.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1815.9471 -2078.4295 -2078.4295 11034.558 -11034.558
1488 1815.9471 -2213.3041 -2213.3041 9087.1166 -9087.1166
-Loop time of 0.0240686 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0238525 on 2 procs for 18 steps with 511 atoms
-101.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1470
@@ -1674,18 +1674,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1470 1800 -2078.4295 -2078.4295 10925.032 -10925.032
1480 1754.7094 -2075.7674 -2075.7674 11282.704 -11282.704
-Loop time of 0.0163426 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0162506 on 2 procs for 10 steps with 511 atoms
-97.9% CPU use with 2 MPI tasks x no OpenMP threads
+98.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1754.7094 -2075.7674 -2075.7674 11282.704 -11282.704
1498 1754.7094 -2213.313 -2213.313 8666.5397 -8666.5397
-Loop time of 0.0237169 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0234995 on 2 procs for 18 steps with 511 atoms
-101.2% CPU use with 2 MPI tasks x no OpenMP threads
+102.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1480
@@ -1694,18 +1694,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1480 1800 -2075.7674 -2075.7674 11593.763 -11593.763
1490 1871.4508 -2080.8167 -2080.8167 11326.367 -11326.367
-Loop time of 0.0162346 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0161455 on 2 procs for 10 steps with 511 atoms
-104.7% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1871.4508 -2080.8167 -2080.8167 11326.367 -11326.367
1507 1871.4508 -2213.3053 -2213.3053 9468.6298 -9468.6298
-Loop time of 0.022819 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022603 on 2 procs for 17 steps with 511 atoms
-100.8% CPU use with 2 MPI tasks x no OpenMP threads
+97.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1490
@@ -1714,18 +1714,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
1490 1800 -2080.8167 -2080.8167 10835.638 -10835.638
1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
-Loop time of 0.0160021 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0158989 on 2 procs for 10 steps with 511 atoms
-103.1% CPU use with 2 MPI tasks x no OpenMP threads
+97.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1842.9314 -2084.0309 -2084.0309 10141.471 -10141.471
1518 1842.9314 -2213.3146 -2213.3146 9269.4229 -9269.4229
-Loop time of 0.024236 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0240165 on 2 procs for 18 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1400
@@ -1743,18 +1743,18 @@ Step Temp PotEng c_pe Press v_press
1480 1794.6833 -2084.2631 -2084.2631 12419.134 -12419.134
1490 1783.9308 -2084.0686 -2084.0686 12377.703 -12377.703
1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424
-Loop time of 0.168831 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.167988 on 2 procs for 100 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1500 1821.132 -2087.0566 -2087.0566 11960.424 -11960.424
1518 1821.132 -2213.3143 -2213.3143 9124.8241 -9124.8241
-Loop time of 0.0243014 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.024142 on 2 procs for 18 steps with 511 atoms
-94.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.4% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1500
@@ -1772,18 +1772,18 @@ Step Temp PotEng c_pe Press v_press
1580 1660.5136 -2079.043 -2079.043 10940.08 -10940.08
1590 1751.6723 -2085.1527 -2085.1527 11107.182 -11107.182
1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947
-Loop time of 0.163387 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.162614 on 2 procs for 100 steps with 511 atoms
-99.7% CPU use with 2 MPI tasks x no OpenMP threads
+99.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1600 1788.286 -2087.5835 -2087.5835 11128.947 -11128.947
1618 1788.286 -2213.3102 -2213.3102 8893.1734 -8893.1734
-Loop time of 0.0231001 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.023011 on 2 procs for 18 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1600
@@ -1801,18 +1801,18 @@ Step Temp PotEng c_pe Press v_press
1680 1682.4128 -2078.1023 -2078.1023 10662.786 -10662.786
1690 1769.9959 -2082.9231 -2082.9231 11573.098 -11573.098
1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2
-Loop time of 0.163855 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.163044 on 2 procs for 100 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1700 1804.1876 -2084.0109 -2084.0109 12586.2 -12586.2
1717 1804.1876 -2213.3109 -2213.3109 9007.418 -9007.418
-Loop time of 0.0229039 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0227906 on 2 procs for 17 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1700
@@ -1830,18 +1830,18 @@ Step Temp PotEng c_pe Press v_press
1780 1761.2833 -2073.6493 -2073.6493 10208.171 -10208.171
1790 1813.5162 -2076.3801 -2076.3801 11469.244 -11469.244
1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012
-Loop time of 0.170836 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.169886 on 2 procs for 100 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+100.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1800 1845.1849 -2077.7846 -2077.7846 12139.012 -12139.012
1818 1845.1849 -2213.2978 -2213.2978 9271.5867 -9271.5867
-Loop time of 0.0239199 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0237851 on 2 procs for 18 steps with 511 atoms
-98.2% CPU use with 2 MPI tasks x no OpenMP threads
+96.7% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1800
@@ -1859,18 +1859,18 @@ Step Temp PotEng c_pe Press v_press
1880 1818.7496 -2074.7059 -2074.7059 11420.341 -11420.341
1890 1840.3332 -2076.3282 -2076.3282 11569.486 -11569.486
1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138
-Loop time of 0.168878 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.168239 on 2 procs for 100 steps with 511 atoms
-99.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
1900 1857.2869 -2077.6965 -2077.6965 12274.138 -12274.138
1919 1857.2869 -2213.3042 -2213.3042 9380.353 -9380.353
-Loop time of 0.0253975 on 2 procs for 19 steps with 511 atoms
+Loop time of 0.0252481 on 2 procs for 19 steps with 511 atoms
-100.4% CPU use with 2 MPI tasks x no OpenMP threads
+101.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 1900
@@ -1888,18 +1888,18 @@ Step Temp PotEng c_pe Press v_press
1980 1862.3042 -2081.4078 -2081.4078 13053.204 -13053.204
1990 1889.9726 -2083.8641 -2083.8641 12502.607 -12502.607
2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
-Loop time of 0.162363 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.162238 on 2 procs for 100 steps with 511 atoms
-100.1% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1865.4767 -2083.0214 -2083.0214 12806.542 -12806.542
2017 1865.4767 -2213.3059 -2213.3059 9425.9293 -9425.9293
-Loop time of 0.0229321 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0230834 on 2 procs for 17 steps with 511 atoms
-100.3% CPU use with 2 MPI tasks x no OpenMP threads
+101.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -1915,7 +1915,7 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2000 1800 -2083.0214 -2083.0214 12356.844 -12356.844
2010 1722.5252 -2078.6906 -2078.6906 12607.709 -12607.709
-Loop time of 0.0163102 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016295 on 2 procs for 10 steps with 511 atoms
101.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
@@ -1924,9 +1924,9 @@ Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1722.5252 -2078.6906 -2078.6906 12607.709 -12607.709
2027 1722.5252 -2213.3096 -2213.3096 8447.7008 -8447.7008
-Loop time of 0.0217714 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0218215 on 2 procs for 17 steps with 511 atoms
-101.0% CPU use with 2 MPI tasks x no OpenMP threads
+100.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2010
@@ -1935,18 +1935,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2010 1800 -2078.6906 -2078.6906 13139.811 -13139.811
2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097
-Loop time of 0.0161591 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016143 on 2 procs for 10 steps with 511 atoms
-102.1% CPU use with 2 MPI tasks x no OpenMP threads
+102.2% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1778.6897 -2078.0533 -2078.0533 13230.097 -13230.097
2037 1778.6897 -2213.3137 -2213.3137 8832.7031 -8832.7031
-Loop time of 0.0231979 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0232656 on 2 procs for 17 steps with 511 atoms
-99.1% CPU use with 2 MPI tasks x no OpenMP threads
+101.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2020
@@ -1955,18 +1955,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2020 1800 -2078.0533 -2078.0533 13376.458 -13376.458
2030 1926.9867 -2087.3007 -2087.3007 13295.42 -13295.42
-Loop time of 0.0158629 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015857 on 2 procs for 10 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+104.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1926.9867 -2087.3007 -2087.3007 13295.42 -13295.42
2047 1926.9867 -2213.316 -2213.316 9846.0854 -9846.0854
-Loop time of 0.0219538 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0220056 on 2 procs for 17 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.0% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2030
@@ -1975,18 +1975,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2030 1800 -2087.3007 -2087.3007 12423.268 -12423.268
2040 1827.5207 -2090.0697 -2090.0697 13180.521 -13180.521
-Loop time of 0.015538 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155137 on 2 procs for 10 steps with 511 atoms
-103.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1827.5207 -2090.0697 -2090.0697 13180.521 -13180.521
2058 1827.5207 -2213.3206 -2213.3206 9164.0533 -9164.0533
-Loop time of 0.02279 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0254965 on 2 procs for 18 steps with 511 atoms
-100.9% CPU use with 2 MPI tasks x no OpenMP threads
+96.1% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2040
@@ -1995,18 +1995,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2040 1800 -2090.0697 -2090.0697 12991.507 -12991.507
2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78
-Loop time of 0.0156336 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0156324 on 2 procs for 10 steps with 511 atoms
-102.3% CPU use with 2 MPI tasks x no OpenMP threads
+105.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1770.7505 -2089.1561 -2089.1561 12699.78 -12699.78
2067 1770.7505 -2213.3117 -2213.3117 8775.654 -8775.654
-Loop time of 0.0232298 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0232944 on 2 procs for 17 steps with 511 atoms
-101.2% CPU use with 2 MPI tasks x no OpenMP threads
+100.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2050
@@ -2015,18 +2015,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2050 1800 -2089.1561 -2089.1561 12900.668 -12900.668
2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854
-Loop time of 0.015507 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0155129 on 2 procs for 10 steps with 511 atoms
-99.9% CPU use with 2 MPI tasks x no OpenMP threads
+93.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1751.815 -2087.0165 -2087.0165 12060.854 -12060.854
2078 1751.815 -2213.3118 -2213.3118 8644.1919 -8644.1919
-Loop time of 0.024441 on 2 procs for 18 steps with 511 atoms
+Loop time of 0.0245136 on 2 procs for 18 steps with 511 atoms
-100.2% CPU use with 2 MPI tasks x no OpenMP threads
+97.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2060
@@ -2035,18 +2035,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2060 1800 -2087.0165 -2087.0165 12391.791 -12391.791
2070 1899.0534 -2094.7284 -2094.7284 12511.81 -12511.81
-Loop time of 0.0154984 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.015521 on 2 procs for 10 steps with 511 atoms
-100.0% CPU use with 2 MPI tasks x no OpenMP threads
+99.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1899.0534 -2094.7284 -2094.7284 12511.81 -12511.81
2087 1899.0534 -2213.3144 -2213.3144 9653.3508 -9653.3508
-Loop time of 0.021373 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.021435 on 2 procs for 17 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+102.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2070
@@ -2055,18 +2055,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2070 1800 -2094.7284 -2094.7284 11831.505 -11831.505
2080 1724.0162 -2090.9029 -2090.9029 12096.759 -12096.759
-Loop time of 0.0157084 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0157094 on 2 procs for 10 steps with 511 atoms
-98.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1724.0162 -2090.9029 -2090.9029 12096.759 -12096.759
2097 1724.0162 -2213.3144 -2213.3144 8450.47 -8450.47
-Loop time of 0.0225036 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.022583 on 2 procs for 17 steps with 511 atoms
-97.7% CPU use with 2 MPI tasks x no OpenMP threads
+101.8% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2080
@@ -2075,18 +2075,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2080 1800 -2090.9029 -2090.9029 12618.621 -12618.621
2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612
-Loop time of 0.0160165 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.016016 on 2 procs for 10 steps with 511 atoms
-96.8% CPU use with 2 MPI tasks x no OpenMP threads
+99.9% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1706.4586 -2085.8758 -2085.8758 10840.612 -10840.612
2107 1706.4586 -2213.3141 -2213.3141 8335.8386 -8335.8386
-Loop time of 0.021755 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0218036 on 2 procs for 17 steps with 511 atoms
-101.1% CPU use with 2 MPI tasks x no OpenMP threads
+96.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2090
@@ -2095,18 +2095,18 @@ Memory usage per processor = 5.70803 Mbytes
Step Temp PotEng c_pe Press v_press
2090 1800 -2085.8758 -2085.8758 11483.06 -11483.06
2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
-Loop time of 0.0164053 on 2 procs for 10 steps with 511 atoms
+Loop time of 0.0163834 on 2 procs for 10 steps with 511 atoms
-100.6% CPU use with 2 MPI tasks x no OpenMP threads
+97.6% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1809.3191 -2087.6346 -2087.6346 11520.226 -11520.226
2117 1809.3191 -2213.308 -2213.308 9036.331 -9036.331
-Loop time of 0.0216796 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0217481 on 2 procs for 17 steps with 511 atoms
-101.5% CPU use with 2 MPI tasks x no OpenMP threads
+96.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2000
@@ -2124,18 +2124,18 @@ Step Temp PotEng c_pe Press v_press
2080 1867.9046 -2095.3388 -2095.3388 12327.805 -12327.805
2090 1804.5384 -2091.2394 -2091.2394 11625.544 -11625.544
2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
-Loop time of 0.164657 on 2 procs for 100 steps with 511 atoms
+Loop time of 0.164719 on 2 procs for 100 steps with 511 atoms
-99.6% CPU use with 2 MPI tasks x no OpenMP threads
+99.5% CPU use with 2 MPI tasks x no OpenMP threads
Setting up cg style minimization ...
Unit style : metal
Memory usage per processor = 6.83303 Mbytes
Step Temp PotEng c_pe Press v_press
2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
2117 1671.9424 -2213.3073 -2213.3073 8096.5834 -8096.5834
-Loop time of 0.0227334 on 2 procs for 17 steps with 511 atoms
+Loop time of 0.0228951 on 2 procs for 17 steps with 511 atoms
-99.0% CPU use with 2 MPI tasks x no OpenMP threads
+98.3% CPU use with 2 MPI tasks x no OpenMP threads
Setting up Verlet run ...
Unit style : metal
Current step : 2100
@@ -2145,27 +2145,27 @@ Step Temp PotEng c_pe Press v_press
2100 1671.9424 -2082.5424 -2082.5424 12259.633 -12259.633
PRD done
-Loop time of 7.46525 on 2 procs for 17 steps with 511 atoms
+Loop time of 7.42887 on 2 procs for 17 steps with 511 atoms
101.9% CPU use with 2 MPI tasks x no OpenMP threads
PRD stats:
- Dephase time (%) = 1.1327 (15.1729)
- Dynamics time (%) = 3.32056 (44.4803)
- Quench time (%) = 2.06515 (27.6635)
- Comm time (%) = 0.492484 (6.59703)
+ Dephase time (%) = 1.12797 (15.1836)
+ Dynamics time (%) = 3.30556 (44.4962)
+ Quench time (%) = 2.05453 (27.656)
+ Comm time (%) = 0.490573 (6.60361)
Output time (%) = 0 (0)
- Other time (%) = 1.00592 (13.4747)
+ Other time (%) = 0.998478 (13.4405)
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 5.8647 | 5.9922 | 6.1198 | 5.2 | 80.27
-Neigh | 0.088173 | 0.089525 | 0.090876 | 0.5 | 1.20
-Comm | 0.20142 | 0.33135 | 0.46128 | 22.6 | 4.44
-Output | 0.018095 | 0.018184 | 0.018274 | 0.1 | 0.24
-Modify | 0.027414 | 0.02805 | 0.028686 | 0.4 | 0.38
-Other | | 1.006 | | | 13.47
+Pair | 5.8405 | 5.9632 | 6.0858 | 5.0 | 80.27
+Neigh | 0.089076 | 0.090338 | 0.0916 | 0.4 | 1.22
+Comm | 0.20576 | 0.33086 | 0.45596 | 21.7 | 4.45
+Output | 0.017923 | 0.018048 | 0.018173 | 0.1 | 0.24
+Modify | 0.027124 | 0.027993 | 0.028862 | 0.5 | 0.38
+Other | | 0.9985 | | | 13.44
Nlocal: 255.5 ave 259 max 252 min
Histogram: 1 0 0 0 0 0 0 0 0 1
diff --git a/examples/python/log.python.17Mar15.linux.1 b/examples/python/log.5Oct16.python.g++.1
similarity index 53%
rename from examples/python/log.python.17Mar15.linux.1
rename to examples/python/log.5Oct16.python.g++.1
index 9d3d865680e270556286ac350d3a338994420c43..1f58c691653ca474a54003bbb6e8632cda12843d 100644
--- a/examples/python/log.python.17Mar15.linux.1
+++ b/examples/python/log.5Oct16.python.g++.1
@@ -1,5 +1,5 @@
-LAMMPS (12 Mar 2015)
-# 3d Lennard-Jones melt
+LAMMPS (5 Oct 2016)
+# 3d Lennard-Jones melt with Python functions added
units lj
atom_style atomic
@@ -28,18 +28,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
+ ghost atom cutoff = 2.8
+ binsize = 1.4 -> bins = 12 12 12
Memory usage per processor = 2.69271 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6139081 -5.0199732
10 1.1259767 -6.3010653 0 -4.6125225 -2.5704638
-Loop time of 0.03213 on 1 procs for 10 steps with 4000 atoms
+Loop time of 0.0323398 on 1 procs for 10 steps with 4000 atoms
-Pair time (%) = 0.0242701 (75.5371)
-Neigh time (%) = 0.006531 (20.3268)
-Comm time (%) = 0.000502825 (1.56497)
-Outpt time (%) = 2.09808e-05 (0.0652998)
-Other time (%) = 0.00080514 (2.50588)
+Performance: 133581.484 tau/day, 309.216 timesteps/s
+102.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.024638 | 0.024638 | 0.024638 | 0.0 | 76.18
+Neigh | 0.0063899 | 0.0063899 | 0.0063899 | 0.0 | 19.76
+Comm | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 1.54
+Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06
+Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 1.55
+Other | | 0.0002944 | | | 0.91
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -103,18 +113,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
+ ghost atom cutoff = 1.3
+ binsize = 0.65 -> bins = 26 26 26
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
10 1.1259767 0.016557378 0 1.7051002 1.2784679
20 0.87608998 0.39300382 0 1.7068103 6.0488236
-Loop time of 0.00451207 on 1 procs for 10 steps with 4000 atoms
+Loop time of 0.0046258 on 1 procs for 10 steps with 4000 atoms
+
+Performance: 933893.067 tau/day, 2161.790 timesteps/s
+86.4% CPU use with 1 MPI tasks x no OpenMP threads
-Pair time (%) = 0.00158691 (35.1704)
-Neigh time (%) = 0.00194287 (43.0594)
-Comm time (%) = 0.000257015 (5.69617)
-Outpt time (%) = 2.09808e-05 (0.464993)
-Other time (%) = 0.000704288 (15.609)
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.001574 | 0.001574 | 0.001574 | 0.0 | 34.03
+Neigh | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 44.14
+Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 5.50
+Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39
+Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 10.73
+Other | | 0.000241 | | | 5.21
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -134,18 +154,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.4
+ ghost atom cutoff = 1.4
+ binsize = 0.7 -> bins = 24 24 24
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
20 0.87608998 -0.33042884 0 0.9833776 8.5817494
30 1.0155079 -0.83166219 0 0.69121891 7.9905553
-Loop time of 0.00607896 on 1 procs for 10 steps with 4000 atoms
+Loop time of 0.00619817 on 1 procs for 10 steps with 4000 atoms
-Pair time (%) = 0.00298262 (49.0646)
-Neigh time (%) = 0.00210714 (34.6629)
-Comm time (%) = 0.000262499 (4.31816)
-Outpt time (%) = 2.00272e-05 (0.329451)
-Other time (%) = 0.000706673 (11.6249)
+Performance: 696980.162 tau/day, 1613.380 timesteps/s
+96.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0029786 | 0.0029786 | 0.0029786 | 0.0 | 48.06
+Neigh | 0.002203 | 0.002203 | 0.002203 | 0.0 | 35.54
+Comm | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 4.14
+Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.29
+Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 7.98
+Other | | 0.0002472 | | | 3.99
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -165,18 +195,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.5
+ ghost atom cutoff = 1.5
+ binsize = 0.75 -> bins = 23 23 23
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
30 1.0155079 -2.0616558 0 -0.53877467 7.6238572
40 1.0490928 -2.1868324 0 -0.61358669 7.2084131
-Loop time of 0.00735807 on 1 procs for 10 steps with 4000 atoms
+Loop time of 0.00750899 on 1 procs for 10 steps with 4000 atoms
+
+Performance: 575310.153 tau/day, 1331.736 timesteps/s
+93.2% CPU use with 1 MPI tasks x no OpenMP threads
-Pair time (%) = 0.00416398 (56.5906)
-Neigh time (%) = 0.00219989 (29.8976)
-Comm time (%) = 0.000262022 (3.56101)
-Outpt time (%) = 1.90735e-05 (0.259218)
-Other time (%) = 0.00071311 (9.69153)
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.004189 | 0.004189 | 0.004189 | 0.0 | 55.79
+Neigh | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 30.62
+Comm | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 3.45
+Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.24
+Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 6.61
+Other | | 0.0002475 | | | 3.30
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -196,18 +236,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.6
+ ghost atom cutoff = 1.6
+ binsize = 0.8 -> bins = 21 21 21
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
40 1.0490928 -3.0667608 0 -1.493515 6.2796311
50 1.0764484 -3.1173704 0 -1.5031014 6.0850409
-Loop time of 0.0085659 on 1 procs for 10 steps with 4000 atoms
+Loop time of 0.00869107 on 1 procs for 10 steps with 4000 atoms
-Pair time (%) = 0.00486517 (56.7969)
-Neigh time (%) = 0.00266886 (31.1568)
-Comm time (%) = 0.000301838 (3.52371)
-Outpt time (%) = 2.00272e-05 (0.233801)
-Other time (%) = 0.000710011 (8.2888)
+Performance: 497061.786 tau/day, 1150.606 timesteps/s
+103.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0049038 | 0.0049038 | 0.0049038 | 0.0 | 56.42
+Neigh | 0.0027289 | 0.0027289 | 0.0027289 | 0.0 | 31.40
+Comm | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 3.31
+Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.23
+Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 5.73
+Other | | 0.0002532 | | | 2.91
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -227,18 +277,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.7
+ ghost atom cutoff = 1.7
+ binsize = 0.85 -> bins = 20 20 20
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
50 1.0764484 -3.6112241 0 -1.9969552 5.4223348
60 1.1101013 -3.6616014 0 -1.9968657 5.2348251
-Loop time of 0.0091939 on 1 procs for 10 steps with 4000 atoms
+Loop time of 0.00934482 on 1 procs for 10 steps with 4000 atoms
+
+Performance: 462288.386 tau/day, 1070.112 timesteps/s
+96.3% CPU use with 1 MPI tasks x no OpenMP threads
-Pair time (%) = 0.00552583 (60.1032)
-Neigh time (%) = 0.00259781 (28.2558)
-Comm time (%) = 0.000323296 (3.51642)
-Outpt time (%) = 2.00272e-05 (0.217831)
-Other time (%) = 0.000726938 (7.90675)
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0055761 | 0.0055761 | 0.0055761 | 0.0 | 59.67
+Neigh | 0.002676 | 0.002676 | 0.002676 | 0.0 | 28.64
+Comm | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 3.44
+Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.19
+Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 5.34
+Other | | 0.0002542 | | | 2.72
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -258,18 +318,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.8
+ ghost atom cutoff = 1.8
+ binsize = 0.9 -> bins = 19 19 19
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
60 1.1101013 -3.9655053 0 -2.3007696 4.7849008
70 1.1122144 -3.9657095 0 -2.297805 4.8014106
-Loop time of 0.0102301 on 1 procs for 10 steps with 4000 atoms
+Loop time of 0.0103869 on 1 procs for 10 steps with 4000 atoms
-Pair time (%) = 0.00630403 (61.6225)
-Neigh time (%) = 0.00282717 (27.6359)
-Comm time (%) = 0.000349283 (3.41428)
-Outpt time (%) = 2.00272e-05 (0.195768)
-Other time (%) = 0.000729561 (7.13154)
+Performance: 415906.746 tau/day, 962.747 timesteps/s
+96.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0063703 | 0.0063703 | 0.0063703 | 0.0 | 61.33
+Neigh | 0.002893 | 0.002893 | 0.002893 | 0.0 | 27.85
+Comm | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 3.32
+Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.17
+Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 4.83
+Other | | 0.0002594 | | | 2.50
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -289,18 +359,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.9
+ ghost atom cutoff = 1.9
+ binsize = 0.95 -> bins = 18 18 18
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
70 1.1122144 -4.1752688 0 -2.5073643 4.4755409
80 1.117224 -4.1831357 0 -2.5077187 4.446079
-Loop time of 0.011508 on 1 procs for 10 steps with 4000 atoms
+Loop time of 0.0116282 on 1 procs for 10 steps with 4000 atoms
+
+Performance: 371512.205 tau/day, 859.982 timesteps/s
+103.2% CPU use with 1 MPI tasks x no OpenMP threads
-Pair time (%) = 0.00736189 (63.972)
-Neigh time (%) = 0.00303006 (26.3301)
-Comm time (%) = 0.000365019 (3.17187)
-Outpt time (%) = 2.00272e-05 (0.174028)
-Other time (%) = 0.000730991 (6.35203)
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0074186 | 0.0074186 | 0.0074186 | 0.0 | 63.80
+Neigh | 0.0030658 | 0.0030658 | 0.0030658 | 0.0 | 26.37
+Comm | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 3.10
+Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.15
+Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 4.33
+Other | | 0.000263 | | | 2.26
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -313,3 +393,4 @@ Total # of neighbors = 43239
Ave neighs/atom = 10.8097
Neighbor list builds = 1
Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/python/log.python.17Mar15.linux.4 b/examples/python/log.5Oct16.python.g++.4
similarity index 53%
rename from examples/python/log.python.17Mar15.linux.4
rename to examples/python/log.5Oct16.python.g++.4
index 11a9693bcbc0af27ea9101a74e1ac6ccc104549a..816fbf977b028bb5ff63f946827f8be310621869 100644
--- a/examples/python/log.python.17Mar15.linux.4
+++ b/examples/python/log.5Oct16.python.g++.4
@@ -1,5 +1,5 @@
-LAMMPS (12 Mar 2015)
-# 3d Lennard-Jones melt
+LAMMPS (5 Oct 2016)
+# 3d Lennard-Jones melt with Python functions added
units lj
atom_style atomic
@@ -28,18 +28,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
+ ghost atom cutoff = 2.8
+ binsize = 1.4 -> bins = 12 12 12
Memory usage per processor = 2.60344 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6139081 -5.0199732
10 1.1259767 -6.3010653 0 -4.6125225 -2.5704638
-Loop time of 0.00962114 on 4 procs for 10 steps with 4000 atoms
+Loop time of 0.00930309 on 4 procs for 10 steps with 4000 atoms
-Pair time (%) = 0.00643039 (66.836)
-Neigh time (%) = 0.00174427 (18.1296)
-Comm time (%) = 0.00106865 (11.1073)
-Outpt time (%) = 3.48091e-05 (0.361798)
-Other time (%) = 0.000343025 (3.56532)
+Performance: 464361.693 tau/day, 1074.911 timesteps/s
+96.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0064399 | 0.0064787 | 0.0065157 | 0.0 | 69.64
+Neigh | 0.0017071 | 0.0017205 | 0.0017281 | 0.0 | 18.49
+Comm | 0.00073171 | 0.00077122 | 0.00081086 | 0.1 | 8.29
+Output | 1.9789e-05 | 2.3663e-05 | 2.9087e-05 | 0.1 | 0.25
+Modify | 0.00012827 | 0.00012904 | 0.00013018 | 0.0 | 1.39
+Other | | 0.0001799 | | | 1.93
Nlocal: 1000 ave 1013 max 989 min
Histogram: 1 0 1 0 0 1 0 0 0 1
@@ -103,18 +113,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
+ ghost atom cutoff = 1.3
+ binsize = 0.65 -> bins = 26 26 26
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
10 1.1259767 0.016557378 0 1.7051002 1.2784679
20 0.87608998 0.39300382 0 1.7068103 6.0488236
-Loop time of 0.00155491 on 4 procs for 10 steps with 4000 atoms
+Loop time of 0.00152922 on 4 procs for 10 steps with 4000 atoms
+
+Performance: 2824975.566 tau/day, 6539.295 timesteps/s
+130.8% CPU use with 4 MPI tasks x no OpenMP threads
-Pair time (%) = 0.000403821 (25.9708)
-Neigh time (%) = 0.00049901 (32.0926)
-Comm time (%) = 0.000386357 (24.8476)
-Outpt time (%) = 2.87294e-05 (1.84766)
-Other time (%) = 0.000236988 (15.2413)
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.00040293 | 0.0004105 | 0.00041485 | 0.0 | 26.84
+Neigh | 0.00057507 | 0.00060332 | 0.00062108 | 0.1 | 39.45
+Comm | 0.0002377 | 0.00025356 | 0.00026774 | 0.1 | 16.58
+Output | 1.9073e-05 | 1.9789e-05 | 2.1935e-05 | 0.0 | 1.29
+Modify | 0.00012994 | 0.00013161 | 0.00013328 | 0.0 | 8.61
+Other | | 0.0001104 | | | 7.22
Nlocal: 1000 ave 1015 max 987 min
Histogram: 1 0 0 1 0 1 0 0 0 1
@@ -134,18 +154,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.4
+ ghost atom cutoff = 1.4
+ binsize = 0.7 -> bins = 24 24 24
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
20 0.87608998 -0.33042884 0 0.9833776 8.5817494
30 1.0155079 -0.83166219 0 0.69121891 7.9905553
-Loop time of 0.00199097 on 4 procs for 10 steps with 4000 atoms
+Loop time of 0.00186676 on 4 procs for 10 steps with 4000 atoms
-Pair time (%) = 0.000789523 (39.6551)
-Neigh time (%) = 0.000541985 (27.2221)
-Comm time (%) = 0.000392973 (19.7377)
-Outpt time (%) = 2.49147e-05 (1.25138)
-Other time (%) = 0.000241578 (12.1336)
+Performance: 2314172.647 tau/day, 5356.881 timesteps/s
+107.1% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.00075388 | 0.00077951 | 0.00079727 | 0.1 | 41.76
+Neigh | 0.00057292 | 0.00058091 | 0.00058484 | 0.0 | 31.12
+Comm | 0.00022578 | 0.00024849 | 0.00028563 | 0.1 | 13.31
+Output | 1.7881e-05 | 1.8656e-05 | 2.0981e-05 | 0.0 | 1.00
+Modify | 0.00012493 | 0.00012845 | 0.00013137 | 0.0 | 6.88
+Other | | 0.0001107 | | | 5.93
Nlocal: 1000 ave 1019 max 983 min
Histogram: 1 0 1 0 0 0 1 0 0 1
@@ -165,18 +195,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.5
+ ghost atom cutoff = 1.5
+ binsize = 0.75 -> bins = 23 23 23
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
30 1.0155079 -2.0616558 0 -0.53877467 7.6238572
40 1.0490928 -2.1868324 0 -0.61358669 7.2084131
-Loop time of 0.00233454 on 4 procs for 10 steps with 4000 atoms
+Loop time of 0.00224304 on 4 procs for 10 steps with 4000 atoms
+
+Performance: 1925955.918 tau/day, 4458.231 timesteps/s
+89.2% CPU use with 4 MPI tasks x no OpenMP threads
-Pair time (%) = 0.00106812 (45.7528)
-Neigh time (%) = 0.000583589 (24.9981)
-Comm time (%) = 0.000406563 (17.4152)
-Outpt time (%) = 2.41399e-05 (1.03403)
-Other time (%) = 0.000252128 (10.7999)
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0010781 | 0.0011036 | 0.0011303 | 0.1 | 49.20
+Neigh | 0.00060606 | 0.00060952 | 0.00061703 | 0.0 | 27.17
+Comm | 0.00023556 | 0.0002715 | 0.00029659 | 0.1 | 12.10
+Output | 1.7881e-05 | 1.8656e-05 | 2.0981e-05 | 0.0 | 0.83
+Modify | 0.00012541 | 0.00012833 | 0.00013351 | 0.0 | 5.72
+Other | | 0.0001114 | | | 4.97
Nlocal: 1000 ave 1013 max 984 min
Histogram: 1 0 0 1 0 0 0 0 1 1
@@ -196,18 +236,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.6
+ ghost atom cutoff = 1.6
+ binsize = 0.8 -> bins = 21 21 21
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
40 1.0490928 -3.0667608 0 -1.493515 6.2796311
50 1.0764484 -3.1173704 0 -1.5031014 6.0850409
-Loop time of 0.00265193 on 4 procs for 10 steps with 4000 atoms
+Loop time of 0.00257862 on 4 procs for 10 steps with 4000 atoms
-Pair time (%) = 0.00123417 (46.5387)
-Neigh time (%) = 0.000687182 (25.9125)
-Comm time (%) = 0.000449538 (16.9514)
-Outpt time (%) = 2.40803e-05 (0.908028)
-Other time (%) = 0.000256956 (9.68938)
+Performance: 1675317.210 tau/day, 3878.049 timesteps/s
+77.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0012422 | 0.0012776 | 0.0013103 | 0.1 | 49.55
+Neigh | 0.0007019 | 0.00072145 | 0.00073099 | 0.0 | 27.98
+Comm | 0.00027132 | 0.00031221 | 0.00036168 | 0.2 | 12.11
+Output | 1.7881e-05 | 1.9133e-05 | 2.1935e-05 | 0.0 | 0.74
+Modify | 0.00012279 | 0.00012654 | 0.00012875 | 0.0 | 4.91
+Other | | 0.0001217 | | | 4.72
Nlocal: 1000 ave 1013 max 974 min
Histogram: 1 0 0 0 0 0 0 1 0 2
@@ -227,18 +277,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.7
+ ghost atom cutoff = 1.7
+ binsize = 0.85 -> bins = 20 20 20
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
50 1.0764484 -3.6112241 0 -1.9969552 5.4223348
60 1.1101013 -3.6616014 0 -1.9968657 5.2348251
-Loop time of 0.00285125 on 4 procs for 10 steps with 4000 atoms
+Loop time of 0.00283062 on 4 procs for 10 steps with 4000 atoms
+
+Performance: 1526164.943 tau/day, 3532.789 timesteps/s
+97.1% CPU use with 4 MPI tasks x no OpenMP threads
-Pair time (%) = 0.00141847 (49.7491)
-Neigh time (%) = 0.000675321 (23.6851)
-Comm time (%) = 0.000490129 (17.19)
-Outpt time (%) = 2.77162e-05 (0.972071)
-Other time (%) = 0.000239611 (8.40371)
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0014381 | 0.0014688 | 0.0015128 | 0.1 | 51.89
+Neigh | 0.00070405 | 0.000714 | 0.00071907 | 0.0 | 25.22
+Comm | 0.00032473 | 0.00037426 | 0.0004046 | 0.2 | 13.22
+Output | 1.8835e-05 | 1.961e-05 | 2.1935e-05 | 0.0 | 0.69
+Modify | 0.00012612 | 0.00012892 | 0.00013089 | 0.0 | 4.55
+Other | | 0.000125 | | | 4.42
Nlocal: 1000 ave 1016 max 981 min
Histogram: 1 0 0 0 1 0 1 0 0 1
@@ -258,18 +318,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.8
+ ghost atom cutoff = 1.8
+ binsize = 0.9 -> bins = 19 19 19
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
60 1.1101013 -3.9655053 0 -2.3007696 4.7849008
70 1.1122144 -3.9657095 0 -2.297805 4.8014106
-Loop time of 0.00325108 on 4 procs for 10 steps with 4000 atoms
+Loop time of 0.00313491 on 4 procs for 10 steps with 4000 atoms
-Pair time (%) = 0.00161421 (49.6517)
-Neigh time (%) = 0.000730813 (22.4791)
-Comm time (%) = 0.000600517 (18.4713)
-Outpt time (%) = 2.87294e-05 (0.88369)
-Other time (%) = 0.000276804 (8.51423)
+Performance: 1378031.621 tau/day, 3189.888 timesteps/s
+87.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0016167 | 0.001663 | 0.0016985 | 0.1 | 53.05
+Neigh | 0.00075388 | 0.00076818 | 0.00078201 | 0.0 | 24.50
+Comm | 0.00037456 | 0.00042272 | 0.00048018 | 0.2 | 13.48
+Output | 1.7881e-05 | 1.9133e-05 | 2.1935e-05 | 0.0 | 0.61
+Modify | 0.00012636 | 0.00012881 | 0.00013304 | 0.0 | 4.11
+Other | | 0.0001331 | | | 4.25
Nlocal: 1000 ave 1022 max 982 min
Histogram: 1 0 0 1 0 1 0 0 0 1
@@ -289,18 +359,28 @@ run 10
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.9
+ ghost atom cutoff = 1.9
+ binsize = 0.95 -> bins = 18 18 18
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
70 1.1122144 -4.1752688 0 -2.5073643 4.4755409
80 1.117224 -4.1831357 0 -2.5077187 4.446079
-Loop time of 0.00360203 on 4 procs for 10 steps with 4000 atoms
+Loop time of 0.00345927 on 4 procs for 10 steps with 4000 atoms
+
+Performance: 1248816.671 tau/day, 2890.779 timesteps/s
+79.5% CPU use with 4 MPI tasks x no OpenMP threads
-Pair time (%) = 0.00191045 (53.0381)
-Neigh time (%) = 0.000787675 (21.8676)
-Comm time (%) = 0.000629485 (17.4758)
-Outpt time (%) = 2.46167e-05 (0.683413)
-Other time (%) = 0.000249803 (6.93507)
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.0019331 | 0.0019561 | 0.0019834 | 0.0 | 56.55
+Neigh | 0.00081587 | 0.00081897 | 0.00082588 | 0.0 | 23.67
+Comm | 0.00037837 | 0.00040215 | 0.00041842 | 0.1 | 11.63
+Output | 1.812e-05 | 1.9312e-05 | 2.1935e-05 | 0.0 | 0.56
+Modify | 0.00012708 | 0.00013059 | 0.00013423 | 0.0 | 3.78
+Other | | 0.0001321 | | | 3.82
Nlocal: 1000 ave 1013 max 987 min
Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -313,3 +393,4 @@ Total # of neighbors = 43239
Ave neighs/atom = 10.8097
Neighbor list builds = 1
Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/qeq/log.15Feb16.qeq.buck.g++.1 b/examples/qeq/log.5Oct16.qeq.buck.g++.1
similarity index 64%
rename from examples/qeq/log.15Feb16.qeq.buck.g++.1
rename to examples/qeq/log.5Oct16.qeq.buck.g++.1
index 089ecf8571fd7437772bdff8f1c48160706085ff..2dbd6674aec1704831a876d26bf8baf25eda36fe 100644
--- a/examples/qeq/log.15Feb16.qeq.buck.g++.1
+++ b/examples/qeq/log.5Oct16.qeq.buck.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# This example demonstrates the use of various fix qeq variants with
# that defines and uses charges, in this case pair_style buck/coul/long
@@ -50,6 +50,7 @@ fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2
run 100
Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.305064
estimated absolute RMS force accuracy = 2.07629e-05
estimated relative force accuracy = 1.44191e-06
@@ -62,34 +63,34 @@ Neighbor list info ...
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 8 8 9
-Memory usage per processor = 70.3977 Mbytes
-Step PotEng q1 q2 qtot S/CPU
+Memory usage per processor = 110.875 Mbytes
+Step PotEng c_q1 c_q2 v_qtot S/CPU
0 -27457.219 0.85227886 -0.42613943 -2.1827873e-10 0
- 10 -27626.057 0.85486228 -0.42743114 -2.14186e-10 0.65299981
- 20 -27975.085 0.85968531 -0.42984266 -9.5496944e-11 0.55284542
- 30 -28552.628 0.86755661 -0.4337783 -2.7284841e-11 0.52549773
- 40 -29133.643 0.87426387 -0.43713193 -1.8098945e-10 0.52418671
- 50 -29697.011 0.8794039 -0.43970195 -7.4578566e-11 0.51636783
- 60 -30342.001 0.88478594 -0.44239297 -1.200533e-10 0.52492361
- 70 -31081.138 0.8906973 -0.44534865 5.7752914e-11 0.56248275
- 80 -31792.732 0.89506635 -0.44753317 2.2782842e-10 0.59687627
- 90 -32424.749 0.89714841 -0.44857421 2.3510438e-10 0.58629238
- 100 -32998.353 0.89755721 -0.44877861 1.5006663e-11 0.60415017
-Loop time of 178.066 on 1 procs for 100 steps with 9600 atoms
+ 10 -27626.057 0.85486228 -0.42743114 -2.0372681e-10 0.64960264
+ 20 -27975.085 0.85968531 -0.42984266 -8.8220986e-11 0.55300005
+ 30 -28552.628 0.86755661 -0.4337783 1.4142643e-10 0.52434987
+ 40 -29133.643 0.87426387 -0.43713193 1.6871127e-10 0.52326849
+ 50 -29697.011 0.8794039 -0.43970195 1.2460077e-10 0.52083626
+ 60 -30342.001 0.88478594 -0.44239297 -4.3655746e-11 0.52824882
+ 70 -31081.138 0.8906973 -0.44534865 -4.7293724e-11 0.56010601
+ 80 -31792.732 0.89506635 -0.44753317 -3.774403e-11 0.60040973
+ 90 -32424.749 0.89714841 -0.44857421 -1.0004442e-10 0.57758717
+ 100 -32998.353 0.89755721 -0.44877861 -1.0231815e-10 0.59560798
+Loop time of 178.401 on 1 procs for 100 steps with 9600 atoms
-Performance: 0.005 ns/day, 4946.280 hours/ns, 0.562 timesteps/s
+Performance: 0.005 ns/day, 4955.597 hours/ns, 0.561 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 15.335 | 15.335 | 15.335 | 0.0 | 8.61
-Kspace | 96.45 | 96.45 | 96.45 | 0.0 | 54.17
+Pair | 15.042 | 15.042 | 15.042 | 0.0 | 8.43
+Kspace | 98.245 | 98.245 | 98.245 | 0.0 | 55.07
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.022512 | 0.022512 | 0.022512 | 0.0 | 0.01
-Output | 0.0019941 | 0.0019941 | 0.0019941 | 0.0 | 0.00
-Modify | 66.247 | 66.247 | 66.247 | 0.0 | 37.20
-Other | | 0.01012 | | | 0.01
+Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 0.01
+Output | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.00
+Modify | 65.083 | 65.083 | 65.083 | 0.0 | 36.48
+Other | | 0.009152 | | | 0.01
Nlocal: 9600 ave 9600 max 9600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/qeq/log.15Feb16.qeq.buck.g++.4 b/examples/qeq/log.5Oct16.qeq.buck.g++.4
similarity index 64%
rename from examples/qeq/log.15Feb16.qeq.buck.g++.4
rename to examples/qeq/log.5Oct16.qeq.buck.g++.4
index 9df7a88caadd8fca759cfe8250e430bb55214117..0f628740bd39487ff85fe455675488fc0bd0a142 100644
--- a/examples/qeq/log.15Feb16.qeq.buck.g++.4
+++ b/examples/qeq/log.5Oct16.qeq.buck.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# This example demonstrates the use of various fix qeq variants with
# that defines and uses charges, in this case pair_style buck/coul/long
@@ -50,6 +50,7 @@ fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2
run 100
Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.305064
estimated absolute RMS force accuracy = 2.07629e-05
estimated relative force accuracy = 1.44191e-06
@@ -62,34 +63,34 @@ Neighbor list info ...
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 8 8 9
-Memory usage per processor = 22.8544 Mbytes
-Step PotEng q1 q2 qtot S/CPU
+Memory usage per processor = 46.867 Mbytes
+Step PotEng c_q1 c_q2 v_qtot S/CPU
0 -27457.215 0.85227886 -0.42613943 2.1373125e-11 0
- 10 -27626.057 0.85486228 -0.42743114 2.4556357e-11 2.5540579
- 20 -27975.085 0.85968531 -0.42984266 6.0481398e-11 2.1404073
- 30 -28552.627 0.86755661 -0.4337783 1.3278623e-10 2.0419173
- 40 -29133.643 0.87426387 -0.43713193 6.3664629e-11 2.0338224
- 50 -29697.01 0.8794039 -0.43970195 8.5492502e-11 2.0248457
- 60 -30342 0.88478594 -0.44239297 1.3096724e-10 2.0459077
- 70 -31081.139 0.89069733 -0.44534866 1.5188562e-10 2.1726062
- 80 -31792.732 0.89506635 -0.44753317 1.3960744e-10 2.3350176
- 90 -32424.752 0.89714841 -0.44857421 1.1641532e-10 2.2406318
- 100 -32998.353 0.89755721 -0.44877861 8.0035534e-11 2.3247991
-Loop time of 45.8779 on 4 procs for 100 steps with 9600 atoms
+ 10 -27626.057 0.85486228 -0.42743114 3.0468073e-11 2.561772
+ 20 -27975.085 0.85968531 -0.42984266 9.777068e-11 2.1470405
+ 30 -28552.627 0.86755661 -0.4337783 1.2823875e-10 2.0585052
+ 40 -29133.643 0.87426387 -0.43713193 1.5506885e-10 2.0319632
+ 50 -29697.01 0.8794039 -0.43970195 2.1873348e-10 2.0350244
+ 60 -30342 0.88478594 -0.44239297 1.891749e-10 2.0793976
+ 70 -31081.139 0.89069733 -0.44534866 1.4688339e-10 2.1759002
+ 80 -31792.732 0.89506635 -0.44753317 1.4142643e-10 2.3320978
+ 90 -32424.752 0.89714841 -0.44857421 9.9134922e-11 2.2673305
+ 100 -32998.353 0.89755721 -0.44877861 1.5097612e-10 2.3389389
+Loop time of 45.6331 on 4 procs for 100 steps with 9600 atoms
-Performance: 0.019 ns/day, 1274.386 hours/ns, 2.180 timesteps/s
+Performance: 0.019 ns/day, 1267.586 hours/ns, 2.191 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.9256 | 4.0039 | 4.0664 | 2.6 | 8.73
-Kspace | 24.225 | 24.347 | 24.445 | 1.6 | 53.07
+Pair | 3.8297 | 3.8983 | 3.938 | 2.1 | 8.54
+Kspace | 24.434 | 24.579 | 24.78 | 2.9 | 53.86
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.12152 | 0.21473 | 0.28551 | 14.7 | 0.47
-Output | 0.0010197 | 0.0011217 | 0.0011744 | 0.2 | 0.00
-Modify | 17.303 | 17.304 | 17.304 | 0.0 | 37.72
-Other | | 0.007412 | | | 0.02
+Comm | 0.078239 | 0.31795 | 0.53069 | 30.8 | 0.70
+Output | 0.00097322 | 0.0010365 | 0.0011294 | 0.2 | 0.00
+Modify | 16.831 | 16.832 | 16.832 | 0.0 | 36.88
+Other | | 0.005259 | | | 0.01
Nlocal: 2400 ave 2400 max 2400 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/qeq/log.15Feb16.qeq.reaxc.g++.1 b/examples/qeq/log.5Oct16.qeq.reaxc.g++.1
similarity index 85%
rename from examples/qeq/log.15Feb16.qeq.reaxc.g++.1
rename to examples/qeq/log.5Oct16.qeq.reaxc.g++.1
index f71a7f97ed07f602021a1ff01402ba214956e08d..493b4b62d86bbbb3e742f1e3a2d112e385f4ea49 100644
--- a/examples/qeq/log.15Feb16.qeq.reaxc.g++.1
+++ b/examples/qeq/log.5Oct16.qeq.reaxc.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# This example demonstrates the use of various fix qeq variants with pair reax/c
# You can comment in/out various versions below
#
@@ -60,8 +60,8 @@ Neighbor list info ...
master list distance cutoff = 11
ghost atom cutoff = 11
binsize = 5.5 -> bins = 5 5 5
-Memory usage per processor = 15.3036 Mbytes
-Step PotEng q1 q2 q3 qtot
+Memory usage per processor = 15.8004 Mbytes
+Step PotEng c_q1 c_q2 c_q3 v_qtot
0 -10226.557 0.095634063 -0.15658793 -0.091167279 4.4408921e-16
1 -10225.799 0.095649584 -0.1566219 -0.091171371 7.1054274e-15
2 -10223.656 0.095669731 -0.15666714 -0.091175264 -6.4392935e-15
@@ -73,20 +73,20 @@ Step PotEng q1 q2 q3 qtot
8 -10194.646 0.095767243 -0.15689184 -0.091186932 -2.4424907e-15
9 -10190.016 0.095760528 -0.15687664 -0.091185782 -4.4408921e-16
10 -10186.168 0.095748006 -0.15684815 -0.09118383 1.110223e-15
-Loop time of 0.0423889 on 1 procs for 10 steps with 105 atoms
+Loop time of 0.0398569 on 1 procs for 10 steps with 105 atoms
-Performance: 5.096 ns/day, 4.710 hours/ns, 235.911 timesteps/s
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 5.419 ns/day, 4.429 hours/ns, 250.898 timesteps/s
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.037234 | 0.037234 | 0.037234 | 0.0 | 87.84
+Pair | 0.034917 | 0.034917 | 0.034917 | 0.0 | 87.61
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.10
-Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.46
-Modify | 0.0048897 | 0.0048897 | 0.0048897 | 0.0 | 11.54
-Other | | 2.766e-05 | | | 0.07
+Comm | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08
+Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.43
+Modify | 0.0047123 | 0.0047123 | 0.0047123 | 0.0 | 11.82
+Other | | 2.527e-05 | | | 0.06
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/qeq/log.15Feb16.qeq.reaxc.g++.4 b/examples/qeq/log.5Oct16.qeq.reaxc.g++.4
similarity index 85%
rename from examples/qeq/log.15Feb16.qeq.reaxc.g++.4
rename to examples/qeq/log.5Oct16.qeq.reaxc.g++.4
index ea1a7152a76009e80b4a0478d90a366172213ea3..834c8170c89096fa3f52983de1cec184ebffafd2 100644
--- a/examples/qeq/log.15Feb16.qeq.reaxc.g++.4
+++ b/examples/qeq/log.5Oct16.qeq.reaxc.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# This example demonstrates the use of various fix qeq variants with pair reax/c
# You can comment in/out various versions below
#
@@ -60,8 +60,8 @@ Neighbor list info ...
master list distance cutoff = 11
ghost atom cutoff = 11
binsize = 5.5 -> bins = 5 5 5
-Memory usage per processor = 11.1055 Mbytes
-Step PotEng q1 q2 q3 qtot
+Memory usage per processor = 11.6046 Mbytes
+Step PotEng c_q1 c_q2 c_q3 v_qtot
0 -10226.557 0.095633919 -0.15658765 -0.091167194 1.7763568e-15
1 -10225.799 0.0956503 -0.15662357 -0.09117143 2.8865799e-15
2 -10223.656 0.095669684 -0.15666698 -0.091175327 1.110223e-15
@@ -73,20 +73,20 @@ Step PotEng q1 q2 q3 qtot
8 -10194.646 0.095766449 -0.15689014 -0.091186673 -4.4408921e-16
9 -10190.016 0.095761078 -0.15687818 -0.09118551 -4.4408921e-16
10 -10186.168 0.095747223 -0.15684634 -0.091183742 0
-Loop time of 0.0712105 on 4 procs for 10 steps with 105 atoms
+Loop time of 0.0217528 on 4 procs for 10 steps with 105 atoms
-Performance: 3.033 ns/day, 7.912 hours/ns, 140.429 timesteps/s
-72.0% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 9.930 ns/day, 2.417 hours/ns, 459.710 timesteps/s
+93.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.014191 | 0.015309 | 0.016687 | 0.7 | 21.50
+Pair | 0.012203 | 0.014022 | 0.015427 | 1.0 | 64.46
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0013485 | 0.010136 | 0.018539 | 7.8 | 14.23
-Output | 0.0023825 | 0.002628 | 0.0029249 | 0.4 | 3.69
-Modify | 0.035412 | 0.042747 | 0.050082 | 3.5 | 60.03
-Other | | 0.0003899 | | | 0.55
+Comm | 0.00011754 | 0.0015323 | 0.0033445 | 3.0 | 7.04
+Output | 0.00041366 | 0.00044626 | 0.00048447 | 0.1 | 2.05
+Modify | 0.0056725 | 0.0056758 | 0.0056815 | 0.0 | 26.09
+Other | | 7.629e-05 | | | 0.35
Nlocal: 26.25 ave 35 max 15 min
Histogram: 1 0 0 1 0 0 0 0 0 2
diff --git a/examples/reax/AB/log.15Feb16.AB.g++.1 b/examples/reax/AB/log.5Oct16.AB.g++.1
similarity index 72%
rename from examples/reax/AB/log.15Feb16.AB.g++.1
rename to examples/reax/AB/log.5Oct16.AB.g++.1
index 4f8581c772a3684b97d19d382013f8aff303404e..df7d20d8bcebb00be7dddd8c207ee8944c8ac472 100644
--- a/examples/reax/AB/log.15Feb16.AB.g++.1
+++ b/examples/reax/AB/log.5Oct16.AB.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for Nitroamines system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 18.4119 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8505.1816 0 -8505.1816 -673.36566
3000 499.30579 -8405.1387 0 -8251.8401 -94.844317
-Loop time of 13.0873 on 1 procs for 3000 steps with 104 atoms
+Loop time of 12.5114 on 1 procs for 3000 steps with 104 atoms
-Performance: 4.951 ns/day, 4.847 hours/ns, 229.230 timesteps/s
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 5.179 ns/day, 4.634 hours/ns, 239.782 timesteps/s
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 11.677 | 11.677 | 11.677 | 0.0 | 89.22
-Neigh | 0.30209 | 0.30209 | 0.30209 | 0.0 | 2.31
-Comm | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.16
-Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00
-Modify | 1.0816 | 1.0816 | 1.0816 | 0.0 | 8.26
-Other | | 0.005851 | | | 0.04
+Pair | 11.137 | 11.137 | 11.137 | 0.0 | 89.01
+Neigh | 0.29816 | 0.29816 | 0.29816 | 0.0 | 2.38
+Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 0.14
+Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
+Modify | 1.0552 | 1.0552 | 1.0552 | 0.0 | 8.43
+Other | | 0.004142 | | | 0.03
Nlocal: 104 ave 104 max 104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -67,4 +67,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:13
+Total wall time: 0:00:12
diff --git a/examples/reax/AB/log.15Feb16.AB.g++.4 b/examples/reax/AB/log.5Oct16.AB.g++.4
similarity index 73%
rename from examples/reax/AB/log.15Feb16.AB.g++.4
rename to examples/reax/AB/log.5Oct16.AB.g++.4
index 32a2e0028fdd1c6f8e8fc575fb8fb48d511bd049..cfc4476ef58a1ed94168c277db5e48ff5ce3fb70 100644
--- a/examples/reax/AB/log.15Feb16.AB.g++.4
+++ b/examples/reax/AB/log.5Oct16.AB.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for Nitroamines system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 12.622 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8505.1816 0 -8505.1816 -673.36566
3000 496.56561 -8405.3755 0 -8252.9182 472.58916
-Loop time of 7.75039 on 4 procs for 3000 steps with 104 atoms
+Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms
-Performance: 8.361 ns/day, 2.871 hours/ns, 387.077 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 6.2104 | 6.2314 | 6.2572 | 0.7 | 80.40
-Neigh | 0.14908 | 0.16363 | 0.17274 | 2.3 | 2.11
-Comm | 0.061391 | 0.089224 | 0.11185 | 6.1 | 1.15
-Output | 1.8835e-05 | 2.1577e-05 | 2.7895e-05 | 0.1 | 0.00
-Modify | 1.2535 | 1.2609 | 1.2736 | 0.7 | 16.27
-Other | | 0.005226 | | | 0.07
+Pair | 5.705 | 5.7262 | 5.7504 | 0.7 | 79.19
+Neigh | 0.14367 | 0.15976 | 0.16805 | 2.4 | 2.21
+Comm | 0.053353 | 0.077311 | 0.097821 | 5.7 | 1.07
+Output | 1.812e-05 | 1.9848e-05 | 2.408e-05 | 0.1 | 0.00
+Modify | 1.2559 | 1.2647 | 1.2818 | 0.9 | 17.49
+Other | | 0.003126 | | | 0.04
Nlocal: 26 ave 35 max 13 min
Histogram: 1 0 0 0 0 1 0 0 1 1
diff --git a/examples/reax/AB/log.cite b/examples/reax/AB/log.cite
deleted file mode 100644
index 9aa702cc382bb1ee7b66661b41efb98586d8cb10..0000000000000000000000000000000000000000
--- a/examples/reax/AB/log.cite
+++ /dev/null
@@ -1,26 +0,0 @@
-This LAMMPS simulation made specific use of work described in the
-following references. See http://lammps.sandia.gov/cite.html
-for details.
-
-pair reax/c command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year = 2012,
- volume = 38,
- pages = {245--259}
-}
-
-fix qeq/reax command:
-
-@Article{Aktulga12,
- author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
- title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
- journal = {Parallel Computing},
- year = 2012,
- volume = 38,
- pages = {245--259}
-}
-
diff --git a/examples/reax/AB/log.lammps b/examples/reax/AB/log.lammps
deleted file mode 100644
index 76557e0738ef1edc244ca0abd8a194202e9759c7..0000000000000000000000000000000000000000
--- a/examples/reax/AB/log.lammps
+++ /dev/null
@@ -1,54 +0,0 @@
-LAMMPS (12 Apr 2014)
-# REAX potential for Nitroamines system
-# .....
-
-units real
-
-atom_style charge
-read_data data.AB
- orthogonal box = (0 0 0) to (25 25 25)
- 1 by 2 by 2 MPI processor grid
- reading atoms ...
- 104 atoms
-
-pair_style reax/c lmp_control
-pair_coeff * * ffield.reax.AB H B N
-
-neighbor 2 bin
-neigh_modify every 10 delay 0 check no
-
-fix 1 all nve
-fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
-fix 3 all temp/berendsen 500.0 500.0 100.0
-
-timestep 0.25
-
-#dump 1 all atom 30 dump.reax.ab
-
-run 3000
-Memory usage per processor = 10.8036 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 0 -8505.1816 0 -8505.1816 -673.36566
- 3000 505.80651 -8408.2747 0 -8252.9802 851.95508
-Loop time of 5.75922 on 4 procs for 3000 steps with 104 atoms
-
-Pair time (%) = 4.25008 (73.7961)
-Neigh time (%) = 0.158397 (2.75033)
-Comm time (%) = 0.086283 (1.49817)
-Outpt time (%) = 3.58224e-05 (0.000622001)
-Other time (%) = 1.26442 (21.9547)
-
-Nlocal: 26 ave 35 max 13 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-Nghost: 422.5 ave 452 max 377 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-Neighs: 868 ave 1168 max 440 min
-Histogram: 1 0 0 0 1 0 0 0 1 1
-
-Total # of neighbors = 3472
-Ave neighs/atom = 33.3846
-Neighbor list builds = 300
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
diff --git a/examples/reax/AuO/log.15Feb16.AuO.g++.1 b/examples/reax/AuO/log.5Oct16.AuO.g++.1
similarity index 76%
rename from examples/reax/AuO/log.15Feb16.AuO.g++.1
rename to examples/reax/AuO/log.5Oct16.AuO.g++.1
index e0db78d6041adddeb00092953cb3dd0e52d9756f..7ae86b9d60c413b7c23b946d5b20c5fff7c99363 100644
--- a/examples/reax/AuO/log.15Feb16.AuO.g++.1
+++ b/examples/reax/AuO/log.5Oct16.AuO.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for AuO system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 144.382 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -72201.743 0 -72201.743 -166.1947
100 69.043346 -72076.31 0 -71878.943 22702.308
-Loop time of 18.2931 on 1 procs for 100 steps with 960 atoms
+Loop time of 17.7559 on 1 procs for 100 steps with 960 atoms
-Performance: 0.118 ns/day, 203.257 hours/ns, 5.467 timesteps/s
+Performance: 0.122 ns/day, 197.288 hours/ns, 5.632 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 15.586 | 15.586 | 15.586 | 0.0 | 85.20
-Neigh | 0.50122 | 0.50122 | 0.50122 | 0.0 | 2.74
-Comm | 0.0077791 | 0.0077791 | 0.0077791 | 0.0 | 0.04
-Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00
-Modify | 2.197 | 2.197 | 2.197 | 0.0 | 12.01
-Other | | 0.001302 | | | 0.01
+Pair | 15.102 | 15.102 | 15.102 | 0.0 | 85.05
+Neigh | 0.49358 | 0.49358 | 0.49358 | 0.0 | 2.78
+Comm | 0.0067561 | 0.0067561 | 0.0067561 | 0.0 | 0.04
+Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00
+Modify | 2.1525 | 2.1525 | 2.1525 | 0.0 | 12.12
+Other | | 0.001267 | | | 0.01
Nlocal: 960 ave 960 max 960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/AuO/log.15Feb16.AuO.g++.4 b/examples/reax/AuO/log.5Oct16.AuO.g++.4
similarity index 75%
rename from examples/reax/AuO/log.15Feb16.AuO.g++.4
rename to examples/reax/AuO/log.5Oct16.AuO.g++.4
index f48c203059bcfbcec07b8650fd27d8f21d40861d..01f29738f26cfe56a2bc313f0b8babd3b4b33ace 100644
--- a/examples/reax/AuO/log.15Feb16.AuO.g++.4
+++ b/examples/reax/AuO/log.5Oct16.AuO.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for AuO system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 80.1039 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -72201.743 0 -72201.743 -166.20356
100 69.043372 -72076.31 0 -71878.943 22701.855
-Loop time of 8.09559 on 4 procs for 100 steps with 960 atoms
+Loop time of 7.66838 on 4 procs for 100 steps with 960 atoms
-Performance: 0.267 ns/day, 89.951 hours/ns, 12.352 timesteps/s
+Performance: 0.282 ns/day, 85.204 hours/ns, 13.041 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 7.1597 | 7.1631 | 7.1726 | 0.2 | 88.48
-Neigh | 0.24882 | 0.25035 | 0.25292 | 0.3 | 3.09
-Comm | 0.014022 | 0.023715 | 0.027271 | 3.6 | 0.29
-Output | 2.0981e-05 | 2.4438e-05 | 3.1948e-05 | 0.1 | 0.00
-Modify | 0.65479 | 0.65755 | 0.65898 | 0.2 | 8.12
-Other | | 0.0008445 | | | 0.01
+Pair | 6.7833 | 6.7864 | 6.7951 | 0.2 | 88.50
+Neigh | 0.2412 | 0.24206 | 0.24396 | 0.2 | 3.16
+Comm | 0.010402 | 0.019419 | 0.022561 | 3.7 | 0.25
+Output | 2.0981e-05 | 2.3007e-05 | 2.9087e-05 | 0.1 | 0.00
+Modify | 0.61733 | 0.61964 | 0.62064 | 0.2 | 8.08
+Other | | 0.0007888 | | | 0.01
Nlocal: 240 ave 240 max 240 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -67,4 +67,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:08
+Total wall time: 0:00:07
diff --git a/examples/reax/CHO/log.15Feb16.CHO.g++.1 b/examples/reax/CHO/log.5Oct16.CHO.g++.1
similarity index 72%
rename from examples/reax/CHO/log.15Feb16.CHO.g++.1
rename to examples/reax/CHO/log.5Oct16.CHO.g++.1
index 6dc64a05a1db9afc9361f64c2da545cf07ac535d..2e346f75853ec2dd8f8979a04dd63e56f26f5c85 100644
--- a/examples/reax/CHO/log.15Feb16.CHO.g++.1
+++ b/examples/reax/CHO/log.5Oct16.CHO.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for CHO system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 17.7936 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10226.557 0 -10226.557 -106.09789
3000 548.72503 -10170.457 0 -10000.349 34.314945
-Loop time of 12.0481 on 1 procs for 3000 steps with 105 atoms
+Loop time of 11.5678 on 1 procs for 3000 steps with 105 atoms
-Performance: 5.378 ns/day, 4.462 hours/ns, 249.002 timesteps/s
-99.2% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 5.602 ns/day, 4.284 hours/ns, 259.340 timesteps/s
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 10.583 | 10.583 | 10.583 | 0.0 | 87.84
-Neigh | 0.27723 | 0.27723 | 0.27723 | 0.0 | 2.30
-Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 0.16
-Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00
-Modify | 1.1632 | 1.1632 | 1.1632 | 0.0 | 9.65
-Other | | 0.005427 | | | 0.05
+Pair | 10.111 | 10.111 | 10.111 | 0.0 | 87.41
+Neigh | 0.27992 | 0.27992 | 0.27992 | 0.0 | 2.42
+Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 0.14
+Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00
+Modify | 1.1563 | 1.1563 | 1.1563 | 0.0 | 10.00
+Other | | 0.004084 | | | 0.04
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -67,4 +67,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:12
+Total wall time: 0:00:11
diff --git a/examples/reax/CHO/log.15Feb16.CHO.g++.4 b/examples/reax/CHO/log.5Oct16.CHO.g++.4
similarity index 72%
rename from examples/reax/CHO/log.15Feb16.CHO.g++.4
rename to examples/reax/CHO/log.5Oct16.CHO.g++.4
index 32fed3cc6f34e35c7498ba913573eb1cf0987c4e..3536b912281186df6d4be7c6df34e2ee044d19ba 100644
--- a/examples/reax/CHO/log.15Feb16.CHO.g++.4
+++ b/examples/reax/CHO/log.5Oct16.CHO.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for CHO system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 12.9938 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10226.557 0 -10226.557 -106.0974
3000 547.91377 -10170.194 0 -10000.338 61.118402
-Loop time of 6.89145 on 4 procs for 3000 steps with 105 atoms
+Loop time of 6.51546 on 4 procs for 3000 steps with 105 atoms
-Performance: 9.403 ns/day, 2.552 hours/ns, 435.322 timesteps/s
-99.3% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 9.946 ns/day, 2.413 hours/ns, 460.443 timesteps/s
+99.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 5.3385 | 5.4148 | 5.4777 | 2.3 | 78.57
-Neigh | 0.12555 | 0.14991 | 0.17429 | 5.3 | 2.18
-Comm | 0.060516 | 0.1258 | 0.20039 | 15.0 | 1.83
-Output | 2.1935e-05 | 3.8922e-05 | 8.9884e-05 | 0.5 | 0.00
-Modify | 1.1746 | 1.1967 | 1.2183 | 1.7 | 17.36
-Other | | 0.004254 | | | 0.06
+Pair | 4.9869 | 5.0615 | 5.1246 | 2.3 | 77.68
+Neigh | 0.12213 | 0.14723 | 0.17304 | 5.5 | 2.26
+Comm | 0.05189 | 0.11582 | 0.18932 | 15.4 | 1.78
+Output | 1.812e-05 | 2.0564e-05 | 2.5988e-05 | 0.1 | 0.00
+Modify | 1.1626 | 1.1878 | 1.2122 | 1.9 | 18.23
+Other | | 0.003059 | | | 0.05
Nlocal: 26.25 ave 45 max 6 min
Histogram: 1 0 1 0 0 0 0 0 1 1
@@ -67,4 +67,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:07
+Total wall time: 0:00:06
diff --git a/examples/reax/FC/log.15Feb16.FC.g++.1 b/examples/reax/FC/log.5Oct16.FC.g++.1
similarity index 78%
rename from examples/reax/FC/log.15Feb16.FC.g++.1
rename to examples/reax/FC/log.5Oct16.FC.g++.1
index 020ec6107c508416a80e231080f78a8fea2a3f37..e669c3916986242889bfb3174b52b1ee376febd8 100644
--- a/examples/reax/FC/log.15Feb16.FC.g++.1
+++ b/examples/reax/FC/log.5Oct16.FC.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for Nitroamines system
# .....
@@ -48,20 +48,20 @@ Step Temp E_pair TotEng Press
8 320.17692 -826387.27 -809896.43 58886.877
9 404.17073 -831129.48 -810312.5 59064.551
10 497.02486 -836425.19 -810825.72 59260.714
-Loop time of 20.6358 on 1 procs for 10 steps with 17280 atoms
+Loop time of 20.3094 on 1 procs for 10 steps with 17280 atoms
-Performance: 0.008 ns/day, 2866.083 hours/ns, 0.485 timesteps/s
+Performance: 0.009 ns/day, 2820.746 hours/ns, 0.492 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 18.423 | 18.423 | 18.423 | 0.0 | 89.27
-Neigh | 0.072093 | 0.072093 | 0.072093 | 0.0 | 0.35
-Comm | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.00
-Output | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.00
-Modify | 2.1393 | 2.1393 | 2.1393 | 0.0 | 10.37
-Other | | 0.000437 | | | 0.00
+Pair | 18.124 | 18.124 | 18.124 | 0.0 | 89.24
+Neigh | 0.072459 | 0.072459 | 0.072459 | 0.0 | 0.36
+Comm | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.00
+Output | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.00
+Modify | 2.1109 | 2.1109 | 2.1109 | 0.0 | 10.39
+Other | | 0.0005426 | | | 0.00
Nlocal: 17280 ave 17280 max 17280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -98,20 +98,20 @@ Step Temp E_pair TotEng Press
18 1623.072 -894534.04 -810937.04 61739.541
19 1812.1865 -904337.99 -811000.57 62200.561
20 2011.5899 -915379.19 -811771.41 63361.151
-Loop time of 20.7637 on 1 procs for 10 steps with 17280 atoms
+Loop time of 20.3051 on 1 procs for 10 steps with 17280 atoms
-Performance: 0.008 ns/day, 2883.852 hours/ns, 0.482 timesteps/s
+Performance: 0.009 ns/day, 2820.155 hours/ns, 0.492 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 18.402 | 18.402 | 18.402 | 0.0 | 88.63
-Neigh | 0.069966 | 0.069966 | 0.069966 | 0.0 | 0.34
-Comm | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.00
-Output | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.00
-Modify | 2.2899 | 2.2899 | 2.2899 | 0.0 | 11.03
-Other | | 0.0004134 | | | 0.00
+Pair | 18.008 | 18.008 | 18.008 | 0.0 | 88.69
+Neigh | 0.069963 | 0.069963 | 0.069963 | 0.0 | 0.34
+Comm | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.00
+Output | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.00
+Modify | 2.225 | 2.225 | 2.225 | 0.0 | 10.96
+Other | | 0.0005276 | | | 0.00
Nlocal: 17280 ave 17280 max 17280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -127,4 +127,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:46
+Total wall time: 0:00:45
diff --git a/examples/reax/FC/log.15Feb16.FC.g++.4 b/examples/reax/FC/log.5Oct16.FC.g++.4
similarity index 77%
rename from examples/reax/FC/log.15Feb16.FC.g++.4
rename to examples/reax/FC/log.5Oct16.FC.g++.4
index a8dee08c823739d9325cc66b88ee32d67ac77abe..f231107270786e0398f4e1b88525019072e2a11d 100644
--- a/examples/reax/FC/log.15Feb16.FC.g++.4
+++ b/examples/reax/FC/log.5Oct16.FC.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for Nitroamines system
# .....
@@ -48,20 +48,20 @@ Step Temp E_pair TotEng Press
8 320.17692 -826387.27 -809896.43 58886.877
9 404.17073 -831129.48 -810312.5 59064.551
10 497.02486 -836425.19 -810825.72 59260.714
-Loop time of 5.54432 on 4 procs for 10 steps with 17280 atoms
+Loop time of 5.47494 on 4 procs for 10 steps with 17280 atoms
-Performance: 0.031 ns/day, 770.045 hours/ns, 1.804 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.032 ns/day, 760.408 hours/ns, 1.827 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 4.5977 | 4.7745 | 4.9548 | 6.5 | 86.12
-Neigh | 0.021587 | 0.021811 | 0.022181 | 0.2 | 0.39
-Comm | 0.0037627 | 0.18409 | 0.36085 | 33.1 | 3.32
-Output | 0.0004704 | 0.00050116 | 0.00058055 | 0.2 | 0.01
-Modify | 0.56294 | 0.56319 | 0.56353 | 0.0 | 10.16
-Other | | 0.0001838 | | | 0.00
+Pair | 4.5958 | 4.7748 | 4.8852 | 5.4 | 87.21
+Neigh | 0.021961 | 0.022104 | 0.022431 | 0.1 | 0.40
+Comm | 0.0077388 | 0.11804 | 0.29694 | 34.2 | 2.16
+Output | 0.00047708 | 0.00051123 | 0.0005939 | 0.2 | 0.01
+Modify | 0.55906 | 0.55927 | 0.55946 | 0.0 | 10.22
+Other | | 0.0002034 | | | 0.00
Nlocal: 4320 ave 4320 max 4320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -98,20 +98,20 @@ Step Temp E_pair TotEng Press
18 1623.072 -894534.04 -810937.04 61739.541
19 1812.1865 -904337.99 -811000.57 62200.561
20 2011.5899 -915379.19 -811771.41 63361.151
-Loop time of 5.5599 on 4 procs for 10 steps with 17280 atoms
+Loop time of 5.49026 on 4 procs for 10 steps with 17280 atoms
-Performance: 0.031 ns/day, 772.208 hours/ns, 1.799 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.031 ns/day, 762.536 hours/ns, 1.821 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 4.5701 | 4.7479 | 4.9282 | 6.5 | 85.39
-Neigh | 0.020794 | 0.020827 | 0.020859 | 0.0 | 0.37
-Comm | 0.010314 | 0.19056 | 0.36825 | 32.3 | 3.43
-Output | 0.00047398 | 0.00054657 | 0.00067258 | 0.3 | 0.01
-Modify | 0.59986 | 0.59993 | 0.60004 | 0.0 | 10.79
-Other | | 0.0001658 | | | 0.00
+Pair | 4.5657 | 4.7603 | 4.8596 | 5.4 | 86.70
+Neigh | 0.021023 | 0.021468 | 0.022176 | 0.3 | 0.39
+Comm | 0.016467 | 0.1157 | 0.31031 | 34.7 | 2.11
+Output | 0.00047684 | 0.00050694 | 0.00059295 | 0.2 | 0.01
+Modify | 0.59135 | 0.59207 | 0.59251 | 0.1 | 10.78
+Other | | 0.0001938 | | | 0.00
Nlocal: 4320 ave 4320 max 4320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/FeOH3/log.15Feb16.FeOH3.g++.1 b/examples/reax/FeOH3/log.5Oct16.FeOH3.g++.1
similarity index 75%
rename from examples/reax/FeOH3/log.15Feb16.FeOH3.g++.1
rename to examples/reax/FeOH3/log.5Oct16.FeOH3.g++.1
index 853e53de5b0665cb7fa78d0c21a642e96d656436..fd9b310bb2387ce1bdbe517d63e89934ad31456f 100644
--- a/examples/reax/FeOH3/log.15Feb16.FeOH3.g++.1
+++ b/examples/reax/FeOH3/log.5Oct16.FeOH3.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for Fe/O/H system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 17.7294 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -9715.3326 0 -9715.3326 -139.61126
3000 529.72301 -9636.7144 0 -9472.498 127.52152
-Loop time of 9.22174 on 1 procs for 3000 steps with 105 atoms
+Loop time of 8.40814 on 1 procs for 3000 steps with 105 atoms
-Performance: 7.027 ns/day, 3.415 hours/ns, 325.318 timesteps/s
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 7.707 ns/day, 3.114 hours/ns, 356.797 timesteps/s
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 8.0759 | 8.0759 | 8.0759 | 0.0 | 87.57
-Neigh | 0.29475 | 0.29475 | 0.29475 | 0.0 | 3.20
-Comm | 0.023255 | 0.023255 | 0.023255 | 0.0 | 0.25
+Pair | 7.3193 | 7.3193 | 7.3193 | 0.0 | 87.05
+Neigh | 0.29032 | 0.29032 | 0.29032 | 0.0 | 3.45
+Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 0.19
Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00
-Modify | 0.82127 | 0.82127 | 0.82127 | 0.0 | 8.91
-Other | | 0.006592 | | | 0.07
+Modify | 0.77846 | 0.77846 | 0.77846 | 0.0 | 9.26
+Other | | 0.004053 | | | 0.05
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -67,4 +67,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:09
+Total wall time: 0:00:08
diff --git a/examples/reax/FeOH3/log.15Feb16.FeOH3.g++.4 b/examples/reax/FeOH3/log.5Oct16.FeOH3.g++.4
similarity index 73%
rename from examples/reax/FeOH3/log.15Feb16.FeOH3.g++.4
rename to examples/reax/FeOH3/log.5Oct16.FeOH3.g++.4
index 0adeecb8bb6649c68222bd26f48c679d71d42a1d..399c5dbe3c655b31a094032ac5026dc038c59eb4 100644
--- a/examples/reax/FeOH3/log.15Feb16.FeOH3.g++.4
+++ b/examples/reax/FeOH3/log.5Oct16.FeOH3.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for Fe/O/H system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 12.3695 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -9715.3326 0 -9715.3326 -139.61126
3000 534.48882 -9638.0405 0 -9472.3467 127.47989
-Loop time of 4.88466 on 4 procs for 3000 steps with 105 atoms
+Loop time of 4.78344 on 4 procs for 3000 steps with 105 atoms
-Performance: 13.266 ns/day, 1.809 hours/ns, 614.167 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 13.547 ns/day, 1.772 hours/ns, 627.164 timesteps/s
+99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.8928 | 3.9383 | 3.9752 | 1.5 | 80.63
-Neigh | 0.14376 | 0.16561 | 0.18254 | 3.4 | 3.39
-Comm | 0.05343 | 0.089916 | 0.13635 | 9.9 | 1.84
-Output | 2.0027e-05 | 2.2888e-05 | 2.8133e-05 | 0.1 | 0.00
-Modify | 0.6695 | 0.68739 | 0.71029 | 1.8 | 14.07
-Other | | 0.003379 | | | 0.07
+Pair | 3.7061 | 3.7503 | 3.7853 | 1.5 | 78.40
+Neigh | 0.14361 | 0.16388 | 0.18297 | 3.4 | 3.43
+Comm | 0.062001 | 0.098492 | 0.14111 | 9.0 | 2.06
+Output | 2.0981e-05 | 2.2948e-05 | 2.7895e-05 | 0.1 | 0.00
+Modify | 0.75012 | 0.76764 | 0.78678 | 1.5 | 16.05
+Other | | 0.003105 | | | 0.06
Nlocal: 26.25 ave 35 max 12 min
Histogram: 1 0 0 0 0 0 0 2 0 1
diff --git a/examples/reax/RDX/log.15Feb16.RDX.g++.1 b/examples/reax/RDX/log.5Oct16.RDX.g++.1
similarity index 76%
rename from examples/reax/RDX/log.15Feb16.RDX.g++.1
rename to examples/reax/RDX/log.5Oct16.RDX.g++.1
index 4a2181fb70c97443133270c47ddb38441fcae793..92bb048d435f3e0290add82792bd372c4186af51 100644
--- a/examples/reax/RDX/log.15Feb16.RDX.g++.1
+++ b/examples/reax/RDX/log.5Oct16.RDX.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for high energy CHON systems
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 18.1116 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10197.932 0 -10197.932 38.347492
3000 510.85923 -10091.694 0 -9933.3253 1668.5084
-Loop time of 19.6346 on 1 procs for 3000 steps with 105 atoms
+Loop time of 18.9088 on 1 procs for 3000 steps with 105 atoms
-Performance: 3.300 ns/day, 7.272 hours/ns, 152.792 timesteps/s
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 3.427 ns/day, 7.003 hours/ns, 158.657 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 18.418 | 18.418 | 18.418 | 0.0 | 93.80
-Neigh | 0.27759 | 0.27759 | 0.27759 | 0.0 | 1.41
-Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 0.10
+Pair | 17.724 | 17.724 | 17.724 | 0.0 | 93.73
+Neigh | 0.27457 | 0.27457 | 0.27457 | 0.0 | 1.45
+Comm | 0.015814 | 0.015814 | 0.015814 | 0.0 | 0.08
Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
-Modify | 0.91562 | 0.91562 | 0.91562 | 0.0 | 4.66
-Other | | 0.004457 | | | 0.02
+Modify | 0.89014 | 0.89014 | 0.89014 | 0.0 | 4.71
+Other | | 0.004246 | | | 0.02
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/RDX/log.15Feb16.RDX.g++.4 b/examples/reax/RDX/log.5Oct16.RDX.g++.4
similarity index 73%
rename from examples/reax/RDX/log.15Feb16.RDX.g++.4
rename to examples/reax/RDX/log.5Oct16.RDX.g++.4
index ea32b71745df334db120ffaaccabe14a8efb038e..bcffe8f813d6bfe2150c77bc78e847c5e2582215 100644
--- a/examples/reax/RDX/log.15Feb16.RDX.g++.4
+++ b/examples/reax/RDX/log.5Oct16.RDX.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for high energy CHON systems
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 12.2102 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10197.932 0 -10197.932 38.347492
3000 504.05354 -10089.494 0 -9933.2351 868.32505
-Loop time of 10.1007 on 4 procs for 3000 steps with 105 atoms
+Loop time of 9.70759 on 4 procs for 3000 steps with 105 atoms
-Performance: 6.415 ns/day, 3.741 hours/ns, 297.008 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 6.675 ns/day, 3.595 hours/ns, 309.037 timesteps/s
+99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 8.8302 | 8.8977 | 8.9665 | 1.9 | 88.09
-Neigh | 0.12746 | 0.15208 | 0.17707 | 4.6 | 1.51
-Comm | 0.058354 | 0.12782 | 0.19715 | 15.8 | 1.27
-Output | 2.0027e-05 | 2.1517e-05 | 2.5988e-05 | 0.1 | 0.00
-Modify | 0.89238 | 0.91915 | 0.94509 | 2.0 | 9.10
-Other | | 0.004008 | | | 0.04
+Pair | 8.4621 | 8.5307 | 8.6001 | 1.9 | 87.88
+Neigh | 0.12583 | 0.14931 | 0.17341 | 4.5 | 1.54
+Comm | 0.053017 | 0.12311 | 0.19244 | 16.2 | 1.27
+Output | 1.9073e-05 | 2.0802e-05 | 2.408e-05 | 0.0 | 0.00
+Modify | 0.87638 | 0.9012 | 0.92557 | 1.9 | 9.28
+Other | | 0.003213 | | | 0.03
Nlocal: 26.25 ave 46 max 8 min
Histogram: 1 0 0 1 0 1 0 0 0 1
diff --git a/examples/reax/VOH/log.15Feb16.VOH.g++.1 b/examples/reax/VOH/log.5Oct16.VOH.g++.1
similarity index 76%
rename from examples/reax/VOH/log.15Feb16.VOH.g++.1
rename to examples/reax/VOH/log.5Oct16.VOH.g++.1
index f64020d215c1f28cd25ed30e4558f5c51ca86a1b..9a7a6a59c727275e463aa10ba88b6c7e3093380b 100644
--- a/examples/reax/VOH/log.15Feb16.VOH.g++.1
+++ b/examples/reax/VOH/log.5Oct16.VOH.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for VOH system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 16.9211 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10246.825 0 -10246.825 42.256089
3000 479.39686 -10186.225 0 -10044.755 -454.82798
-Loop time of 10.7026 on 1 procs for 3000 steps with 100 atoms
+Loop time of 10.4348 on 1 procs for 3000 steps with 100 atoms
-Performance: 6.055 ns/day, 3.964 hours/ns, 280.306 timesteps/s
-99.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 6.210 ns/day, 3.865 hours/ns, 287.499 timesteps/s
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 9.4861 | 9.4861 | 9.4861 | 0.0 | 88.63
-Neigh | 0.27283 | 0.27283 | 0.27283 | 0.0 | 2.55
-Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 0.16
+Pair | 9.2216 | 9.2216 | 9.2216 | 0.0 | 88.37
+Neigh | 0.2757 | 0.2757 | 0.2757 | 0.0 | 2.64
+Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 0.15
Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
-Modify | 0.92201 | 0.92201 | 0.92201 | 0.0 | 8.61
-Other | | 0.004265 | | | 0.04
+Modify | 0.91782 | 0.91782 | 0.91782 | 0.0 | 8.80
+Other | | 0.004039 | | | 0.04
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/VOH/log.15Feb16.VOH.g++.4 b/examples/reax/VOH/log.5Oct16.VOH.g++.4
similarity index 72%
rename from examples/reax/VOH/log.15Feb16.VOH.g++.4
rename to examples/reax/VOH/log.5Oct16.VOH.g++.4
index 8a2cc00786d83b5755a3ed79584697b0fbcb122e..8afe957732d2bf67fe2dfdbe08df794fd7c439f6 100644
--- a/examples/reax/VOH/log.15Feb16.VOH.g++.4
+++ b/examples/reax/VOH/log.5Oct16.VOH.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for VOH system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 12.1769 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10246.825 0 -10246.825 42.256092
3000 518.1493 -10196.234 0 -10043.328 -334.5971
-Loop time of 5.77014 on 4 procs for 3000 steps with 100 atoms
+Loop time of 5.59178 on 4 procs for 3000 steps with 100 atoms
-Performance: 11.230 ns/day, 2.137 hours/ns, 519.918 timesteps/s
-99.2% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 11.588 ns/day, 2.071 hours/ns, 536.502 timesteps/s
+99.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 4.4978 | 4.5711 | 4.6131 | 2.1 | 79.22
-Neigh | 0.12373 | 0.14746 | 0.17055 | 4.4 | 2.56
-Comm | 0.056234 | 0.099641 | 0.17068 | 13.6 | 1.73
-Output | 1.5974e-05 | 1.7703e-05 | 2.2888e-05 | 0.1 | 0.00
-Modify | 0.92777 | 0.94829 | 0.9708 | 1.6 | 16.43
-Other | | 0.003614 | | | 0.06
+Pair | 4.2807 | 4.3532 | 4.398 | 2.1 | 77.85
+Neigh | 0.12328 | 0.14561 | 0.16815 | 4.2 | 2.60
+Comm | 0.051619 | 0.097282 | 0.1697 | 14.1 | 1.74
+Output | 1.7881e-05 | 1.9372e-05 | 2.3842e-05 | 0.1 | 0.00
+Modify | 0.9701 | 0.99258 | 1.0148 | 1.6 | 17.75
+Other | | 0.003097 | | | 0.06
Nlocal: 25 ave 38 max 11 min
Histogram: 1 0 0 0 1 0 1 0 0 1
@@ -67,4 +67,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:06
+Total wall time: 0:00:05
diff --git a/examples/reax/ZnOH2/log.15Feb16.ZnOH2.g++.1 b/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.1
similarity index 73%
rename from examples/reax/ZnOH2/log.15Feb16.ZnOH2.g++.1
rename to examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.1
index b0908fc7d053998092b48ef7ef0c9a55383e5bdb..8fcc86dd17b0375bb1b0263c0c2495dd7b9ee538 100644
--- a/examples/reax/ZnOH2/log.15Feb16.ZnOH2.g++.1
+++ b/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for ZnOH2 system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 17.485 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -7900.2668 0 -7900.2668 60.076093
3000 522.42599 -7928.9641 0 -7767.0098 -755.28778
-Loop time of 6.66809 on 1 procs for 3000 steps with 105 atoms
+Loop time of 6.38119 on 1 procs for 3000 steps with 105 atoms
-Performance: 9.718 ns/day, 2.470 hours/ns, 449.904 timesteps/s
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 10.155 ns/day, 2.363 hours/ns, 470.132 timesteps/s
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 5.5332 | 5.5332 | 5.5332 | 0.0 | 82.98
-Neigh | 0.31129 | 0.31129 | 0.31129 | 0.0 | 4.67
-Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 0.25
-Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00
-Modify | 0.80287 | 0.80287 | 0.80287 | 0.0 | 12.04
-Other | | 0.003943 | | | 0.06
+Pair | 5.2711 | 5.2711 | 5.2711 | 0.0 | 82.60
+Neigh | 0.30669 | 0.30669 | 0.30669 | 0.0 | 4.81
+Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 0.24
+Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00
+Modify | 0.78376 | 0.78376 | 0.78376 | 0.0 | 12.28
+Other | | 0.004036 | | | 0.06
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/ZnOH2/log.15Feb16.ZnOH2.g++.4 b/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.4
similarity index 73%
rename from examples/reax/ZnOH2/log.15Feb16.ZnOH2.g++.4
rename to examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.4
index b7ec6352448c5c8ab0bdafb8d51059bfbd016acc..104d806c33bf2deb3dc9e50884fd7b3ffa966a81 100644
--- a/examples/reax/ZnOH2/log.15Feb16.ZnOH2.g++.4
+++ b/examples/reax/ZnOH2/log.5Oct16.ZnOH2.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# REAX potential for ZnOH2 system
# .....
@@ -38,20 +38,20 @@ Memory usage per processor = 12.0066 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -7900.2668 0 -7900.2668 60.076093
3000 536.8256 -7935.1437 0 -7768.7255 -479.27959
-Loop time of 3.85905 on 4 procs for 3000 steps with 105 atoms
+Loop time of 3.77632 on 4 procs for 3000 steps with 105 atoms
-Performance: 16.792 ns/day, 1.429 hours/ns, 777.394 timesteps/s
-98.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 17.160 ns/day, 1.399 hours/ns, 794.423 timesteps/s
+99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.813 | 2.8605 | 2.9098 | 2.5 | 74.12
-Neigh | 0.13408 | 0.16518 | 0.19598 | 5.4 | 4.28
-Comm | 0.05125 | 0.10211 | 0.1488 | 13.2 | 2.65
-Output | 1.812e-05 | 2.0325e-05 | 2.5034e-05 | 0.1 | 0.00
-Modify | 0.69789 | 0.72802 | 0.75916 | 2.6 | 18.87
-Other | | 0.003249 | | | 0.08
+Pair | 2.7337 | 2.7808 | 2.8316 | 2.5 | 73.64
+Neigh | 0.13455 | 0.16558 | 0.19493 | 5.3 | 4.38
+Comm | 0.046741 | 0.099375 | 0.14663 | 13.6 | 2.63
+Output | 1.7881e-05 | 2.0027e-05 | 2.408e-05 | 0.1 | 0.00
+Modify | 0.69792 | 0.7275 | 0.75887 | 2.5 | 19.26
+Other | | 0.003084 | | | 0.08
Nlocal: 26.25 ave 45 max 15 min
Histogram: 1 0 2 0 0 0 0 0 0 1
diff --git a/examples/reax/log.15Feb16.reax.rdx.g++.1 b/examples/reax/log.5Oct16.reax.rdx.g++.1
similarity index 86%
rename from examples/reax/log.15Feb16.reax.rdx.g++.1
rename to examples/reax/log.5Oct16.reax.rdx.g++.1
index 32e2f198d7b5c7df9e4111dc953894b658b622f7..08a24cf635a91f9ef23bdc46241dd100bff8a207 100644
--- a/examples/reax/log.15Feb16.reax.rdx.g++.1
+++ b/examples/reax/log.5Oct16.reax.rdx.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# ReaxFF potential for RDX system
units real
@@ -13,7 +13,7 @@ read_data data.rdx
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 6.0 1 1 1.0e-6
-WARNING: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c (../pair_reax.cpp:48)
+WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49)
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
@@ -60,7 +60,7 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 3 3 3
Memory usage per processor = 2.95105 Mbytes
-Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79971 0 168.88435
10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070522 -77.710916 0 14.963568 -5.8082204 843.41939 -180.17724 0 107.5115
20 516.83079 -1941.677 -1910.8655 -12525.41 -2801.8626 7.4107974 0.073134188 0 81.986982 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574158
@@ -72,20 +72,20 @@ Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi e
80 840.23687 -1955.4768 -1905.3851 -17731.383 -2755.7295 -8.0168306 0.13867962 0 86.14748 2.2387306 -76.945841 0 23.595858 -7.2609645 853.6346 -167.88289 0 94.603895
90 365.79169 -1926.406 -1904.5989 898.37155 -2842.183 47.368211 0.23109 0 92.288131 0.38031313 -61.361483 0 18.476377 -12.255472 900.24202 -186.48056 0 116.88831
100 801.32078 -1953.4177 -1905.646 -2417.5518 -2802.7244 4.6676973 0.18046558 0 76.730114 5.4177372 -77.102556 0 24.997234 -7.7554179 898.67306 -196.8912 0 120.38952
-Loop time of 0.523648 on 1 procs for 100 steps with 21 atoms
+Loop time of 0.512828 on 1 procs for 100 steps with 21 atoms
-Performance: 16.500 ns/day, 1.455 hours/ns, 190.968 timesteps/s
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 16.848 ns/day, 1.425 hours/ns, 194.997 timesteps/s
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.52205 | 0.52205 | 0.52205 | 0.0 | 99.70
-Neigh | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.14
-Comm | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.08
+Pair | 0.51126 | 0.51126 | 0.51126 | 0.0 | 99.69
+Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.14
+Comm | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08
Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.05
-Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01
-Other | | 0.0001328 | | | 0.03
+Modify | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01
+Other | | 0.000108 | | | 0.02
Nlocal: 21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/log.15Feb16.reax.rdx.g++.4 b/examples/reax/log.5Oct16.reax.rdx.g++.4
similarity index 85%
rename from examples/reax/log.15Feb16.reax.rdx.g++.4
rename to examples/reax/log.5Oct16.reax.rdx.g++.4
index dbae3b9098615c6530321cb7ea657e3b69234b87..2f052fbf74a95681728b83341392dfa0f13a284a 100644
--- a/examples/reax/log.15Feb16.reax.rdx.g++.4
+++ b/examples/reax/log.5Oct16.reax.rdx.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# ReaxFF potential for RDX system
units real
@@ -13,7 +13,7 @@ read_data data.rdx
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 6.0 1 1 1.0e-6
-WARNING: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c (../pair_reax.cpp:48)
+WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49)
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
@@ -60,7 +60,7 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 3 3 3
Memory usage per processor = 3.0718 Mbytes
-Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.8843
10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082204 843.41939 -180.17725 0 107.51148
20 516.8308 -1941.677 -1910.8655 -12525.411 -2801.8626 7.4107973 0.07313419 0 81.986982 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574155
@@ -72,20 +72,20 @@ Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi e
80 840.3323 -1955.4867 -1905.3893 -17732.956 -2755.7336 -8.0168615 0.13869303 0 86.143454 2.2388975 -76.946365 0 23.594977 -7.2608903 853.63682 -167.88599 0 94.604168
90 365.75853 -1926.4192 -1904.6141 902.29004 -2842.1715 47.360077 0.23110905 0 92.28805 0.38040356 -61.364192 0 18.473252 -12.253964 900.23128 -186.47889 0 116.88518
100 801.64661 -1953.4392 -1905.6481 -2464.5533 -2802.6922 4.6510183 0.18048786 0 76.715675 5.41849 -77.102069 0 24.987058 -7.7531389 898.65974 -196.87724 0 120.37303
-Loop time of 0.433318 on 4 procs for 100 steps with 21 atoms
+Loop time of 0.405054 on 4 procs for 100 steps with 21 atoms
-Performance: 19.939 ns/day, 1.204 hours/ns, 230.777 timesteps/s
-97.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 21.331 ns/day, 1.125 hours/ns, 246.881 timesteps/s
+96.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.16821 | 0.25684 | 0.42837 | 20.0 | 59.27
-Neigh | 4.0293e-05 | 0.00022489 | 0.00054836 | 1.3 | 0.05
-Comm | 0.0036013 | 0.17559 | 0.26447 | 24.3 | 40.52
-Output | 0.00044513 | 0.00048918 | 0.00056028 | 0.2 | 0.11
-Modify | 3.4571e-05 | 6.1274e-05 | 8.2731e-05 | 0.2 | 0.01
-Other | | 0.0001184 | | | 0.03
+Pair | 0.16194 | 0.24674 | 0.40012 | 18.4 | 60.92
+Neigh | 7.3671e-05 | 0.00024015 | 0.00053477 | 1.1 | 0.06
+Comm | 0.0037704 | 0.1575 | 0.24247 | 23.1 | 38.88
+Output | 0.00037122 | 0.00040913 | 0.0004406 | 0.1 | 0.10
+Modify | 4.22e-05 | 6.175e-05 | 8.3685e-05 | 0.2 | 0.02
+Other | | 0.0001087 | | | 0.03
Nlocal: 5.25 ave 15 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
diff --git a/examples/reax/log.15Feb16.reax.tatb.g++.1 b/examples/reax/log.5Oct16.reax.tatb.g++.1
similarity index 82%
rename from examples/reax/log.15Feb16.reax.tatb.g++.1
rename to examples/reax/log.5Oct16.reax.tatb.g++.1
index 8774ed30a8edb23e54c409e609f6f2181a63c3f3..cc8d42a583891b216e9631eb3103a73b67bf9db4 100644
--- a/examples/reax/log.15Feb16.reax.tatb.g++.1
+++ b/examples/reax/log.5Oct16.reax.tatb.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# ReaxFF potential for TATB system
units real
@@ -12,7 +12,7 @@ read_data data.tatb
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 6.0 1 1 1.0e-6
-WARNING: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c (../pair_reax.cpp:48)
+WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49)
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
@@ -61,27 +61,27 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 4 3
Memory usage per processor = 6.61277 Mbytes
-Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231
5 0.63682807 -44767.737 -44767.01 8391.5966 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.2727 0 6388.8127
10 2.4306957 -44769.41 -44766.635 11717.369 -61113.142 487.89093 4.7227063 0 1567.2936 20.705084 -274.37509 -1560.8546 252.87219 -655.43578 18850.19 -8731.0713 0 6381.7946
15 5.0590478 -44772.63 -44766.854 17125.033 -61103.34 489.28007 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3112 0 6370.4665
20 8.0678579 -44775.923 -44766.713 24620.824 -61088.791 490.42346 4.7193467 0 1565.5541 20.415031 -260.38512 -1574.1001 253.39805 -654.26837 18815.312 -8703.3104 0 6355.1097
25 10.975539 -44777.231 -44764.701 34381.278 -61068.889 490.53149 4.7164093 0 1566.5715 20.169755 -251.2311 -1582.8552 253.88696 -653.46042 18790.855 -8683.8362 0 6336.3099
-Loop time of 7.52359 on 1 procs for 25 steps with 384 atoms
+Loop time of 7.48375 on 1 procs for 25 steps with 384 atoms
-Performance: 0.018 ns/day, 1337.526 hours/ns, 3.323 timesteps/s
+Performance: 0.018 ns/day, 1330.444 hours/ns, 3.341 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 7.4675 | 7.4675 | 7.4675 | 0.0 | 99.25
-Neigh | 0.052319 | 0.052319 | 0.052319 | 0.0 | 0.70
-Comm | 0.0021715 | 0.0021715 | 0.0021715 | 0.0 | 0.03
-Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00
-Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.01
-Other | | 0.000315 | | | 0.00
+Pair | 7.4284 | 7.4284 | 7.4284 | 0.0 | 99.26
+Neigh | 0.051549 | 0.051549 | 0.051549 | 0.0 | 0.69
+Comm | 0.0021887 | 0.0021887 | 0.0021887 | 0.0 | 0.03
+Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00
+Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.01
+Other | | 0.0003154 | | | 0.00
Nlocal: 384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/log.15Feb16.reax.tatb.g++.4 b/examples/reax/log.5Oct16.reax.tatb.g++.4
similarity index 82%
rename from examples/reax/log.15Feb16.reax.tatb.g++.4
rename to examples/reax/log.5Oct16.reax.tatb.g++.4
index a72198bc960a645f39f86b1239665e617f41e715..8fa9a608cfbd7862a6ff0f2e79f981efcc4f26a4 100644
--- a/examples/reax/log.15Feb16.reax.tatb.g++.4
+++ b/examples/reax/log.5Oct16.reax.tatb.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# ReaxFF potential for TATB system
units real
@@ -12,7 +12,7 @@ read_data data.tatb
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 6.0 1 1 1.0e-6
-WARNING: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c (../pair_reax.cpp:48)
+WARNING: The pair_style reax command will be deprecated soon - users should switch to pair_style reax/c (../pair_reax.cpp:49)
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
@@ -61,27 +61,27 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 4 3
Memory usage per processor = 4.03843 Mbytes
-Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231
5 0.63682726 -44767.816 -44767.089 8391.165 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3995 0 6388.86
10 2.4306905 -44769.408 -44766.633 11717.247 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.0965 0 6381.8216
15 5.0590422 -44772.626 -44766.85 17124.943 -61103.34 489.2801 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3383 0 6370.4973
20 8.0678512 -44775.934 -44766.723 24620.531 -61088.791 490.42349 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39804 -654.26837 18815.312 -8703.4033 0 6355.1921
25 10.97553 -44777.231 -44764.701 34381.242 -61068.889 490.53154 4.7164093 0 1566.5715 20.169755 -251.23111 -1582.8552 253.88696 -653.46042 18790.855 -8683.8451 0 6336.3185
-Loop time of 3.35853 on 4 procs for 25 steps with 384 atoms
+Loop time of 3.27945 on 4 procs for 25 steps with 384 atoms
-Performance: 0.040 ns/day, 597.072 hours/ns, 7.444 timesteps/s
+Performance: 0.041 ns/day, 583.013 hours/ns, 7.623 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.1029 | 3.2261 | 3.3401 | 5.3 | 96.06
-Neigh | 0.011399 | 0.011589 | 0.011772 | 0.1 | 0.35
-Comm | 0.0055692 | 0.11938 | 0.24261 | 27.6 | 3.55
-Output | 0.00039721 | 0.0005976 | 0.00081921 | 0.7 | 0.02
-Modify | 0.00036359 | 0.00061446 | 0.00086737 | 0.8 | 0.02
-Other | | 0.0002854 | | | 0.01
+Pair | 3.0329 | 3.1456 | 3.2612 | 5.2 | 95.92
+Neigh | 0.011087 | 0.011261 | 0.011608 | 0.2 | 0.34
+Comm | 0.0057111 | 0.12121 | 0.23398 | 26.2 | 3.70
+Output | 0.00039172 | 0.0005855 | 0.00080633 | 0.6 | 0.02
+Modify | 0.00035787 | 0.00059456 | 0.00082469 | 0.7 | 0.02
+Other | | 0.0002265 | | | 0.01
Nlocal: 96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/log.15Feb16.reaxc.rdx.g++.1 b/examples/reax/log.5Oct16.reaxc.rdx.g++.1
similarity index 87%
rename from examples/reax/log.15Feb16.reaxc.rdx.g++.1
rename to examples/reax/log.5Oct16.reaxc.rdx.g++.1
index 9915a2c5a22cb5d09ea55b9377826fd8995e7e86..5c8bb737b90bb1d8f15323a6b03eea1762fd4ad8 100644
--- a/examples/reax/log.15Feb16.reaxc.rdx.g++.1
+++ b/examples/reax/log.5Oct16.reaxc.rdx.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# ReaxFF potential for RDX system
# this run is equivalent to reax/in.reax.rdx
@@ -60,7 +60,7 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 3 3 3
Memory usage per processor = 14.4462 Mbytes
-Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
0 0 -1884.3081 -1884.3081 27186.181 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79931 0 168.88396
10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.607221 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108541 843.92073 -180.43321 0 107.75935
20 538.95819 -1942.7037 -1910.5731 -10725.639 -2803.7394 7.9078269 0.07792668 0 81.610053 0.22951941 -57.557107 0 30.331207 -10.178049 878.99009 -159.68914 0 89.313379
@@ -72,20 +72,20 @@ Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi e
80 502.39438 -1930.7544 -1900.8035 -20356.316 -2703.8115 -18.662467 0.11286011 0 99.804201 2.0329024 -76.171317 0 19.237028 -6.2786907 826.47451 -166.03125 0 92.539398
90 749.08499 -1946.9838 -1902.3262 17798.51 -2863.7576 42.068717 0.2433807 0 96.181613 0.96184887 -69.955448 0 24.615302 -11.582765 903.68818 -190.13843 0 120.69141
100 1109.6968 -1968.5874 -1902.4315 -4490.1018 -2755.8965 -7.1231014 0.21757699 0 61.806018 7.0827673 -75.645345 0 20.114997 -6.2371964 863.5635 -198.56976 0 122.09961
-Loop time of 0.372956 on 1 procs for 100 steps with 21 atoms
+Loop time of 0.362895 on 1 procs for 100 steps with 21 atoms
-Performance: 23.166 ns/day, 1.036 hours/ns, 268.128 timesteps/s
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 23.809 ns/day, 1.008 hours/ns, 275.562 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.35299 | 0.35299 | 0.35299 | 0.0 | 94.65
-Neigh | 0.008096 | 0.008096 | 0.008096 | 0.0 | 2.17
-Comm | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.12
-Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.06
-Modify | 0.011089 | 0.011089 | 0.011089 | 0.0 | 2.97
-Other | | 0.0001314 | | | 0.04
+Pair | 0.34367 | 0.34367 | 0.34367 | 0.0 | 94.70
+Neigh | 0.0078354 | 0.0078354 | 0.0078354 | 0.0 | 2.16
+Comm | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.12
+Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.05
+Modify | 0.010645 | 0.010645 | 0.010645 | 0.0 | 2.93
+Other | | 0.0001094 | | | 0.03
Nlocal: 21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/log.15Feb16.reaxc.rdx.g++.4 b/examples/reax/log.5Oct16.reaxc.rdx.g++.4
similarity index 87%
rename from examples/reax/log.15Feb16.reaxc.rdx.g++.4
rename to examples/reax/log.5Oct16.reaxc.rdx.g++.4
index 1c0a7daf5942c73411892a82cb079c8c88e8a83a..10f11811cfaccb047df1e71ee7ba31b8e5ee26fe 100644
--- a/examples/reax/log.15Feb16.reaxc.rdx.g++.4
+++ b/examples/reax/log.5Oct16.reaxc.rdx.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# ReaxFF potential for RDX system
# this run is equivalent to reax/in.reax.rdx
@@ -60,7 +60,7 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 3 3 3
Memory usage per processor = 12.531 Mbytes
-Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
0 0 -1884.3081 -1884.3081 27186.18 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79953 0 168.88418
10 1288.6115 -1989.6644 -1912.8422 -19456.354 -2734.6769 -15.60722 0.2017796 0 54.629558 3.1252288 -77.7067 0 14.933901 -5.8108542 843.92073 -180.43321 0 107.75934
20 538.95831 -1942.7037 -1910.5731 -10725.671 -2803.7395 7.9078306 0.077926651 0 81.610051 0.22951926 -57.557099 0 30.331204 -10.178049 878.99014 -159.69268 0 89.316921
@@ -72,20 +72,20 @@ Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi e
80 502.39535 -1930.7548 -1900.8039 -20356.194 -2703.8126 -18.662209 0.11286005 0 99.803849 2.0329206 -76.171278 0 19.23716 -6.2787147 826.47505 -166.03123 0 92.539386
90 749.07874 -1946.9841 -1902.3269 17798.394 -2863.7576 42.068612 0.24338059 0 96.181423 0.96185061 -69.95542 0 24.615344 -11.582758 903.68812 -190.13826 0 120.69124
100 1109.6904 -1968.5879 -1902.4323 -4490.0667 -2755.8991 -7.1224194 0.21757691 0 61.805857 7.0827218 -75.645383 0 20.115437 -6.23727 863.56487 -198.56975 0 122.09963
-Loop time of 0.301445 on 4 procs for 100 steps with 21 atoms
+Loop time of 0.293673 on 4 procs for 100 steps with 21 atoms
-Performance: 28.662 ns/day, 0.837 hours/ns, 331.736 timesteps/s
-99.2% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 29.420 ns/day, 0.816 hours/ns, 340.514 timesteps/s
+99.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.2505 | 0.25132 | 0.25322 | 0.2 | 83.37
-Neigh | 0.0036662 | 0.0049902 | 0.006367 | 1.4 | 1.66
-Comm | 0.0030849 | 0.0049003 | 0.0058699 | 1.5 | 1.63
-Output | 0.00038004 | 0.00043535 | 0.00049639 | 0.2 | 0.14
-Modify | 0.038152 | 0.03968 | 0.041151 | 0.5 | 13.16
-Other | | 0.0001191 | | | 0.04
+Pair | 0.24143 | 0.24223 | 0.24409 | 0.2 | 82.48
+Neigh | 0.003767 | 0.0049117 | 0.0061524 | 1.2 | 1.67
+Comm | 0.0030656 | 0.0048578 | 0.0057402 | 1.5 | 1.65
+Output | 0.00033545 | 0.00036347 | 0.00038052 | 0.1 | 0.12
+Modify | 0.039885 | 0.041207 | 0.042435 | 0.4 | 14.03
+Other | | 0.0001001 | | | 0.03
Nlocal: 5.25 ave 15 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
diff --git a/examples/reax/log.15Feb16.reaxc.tatb.g++.1 b/examples/reax/log.5Oct16.reaxc.tatb.g++.1
similarity index 84%
rename from examples/reax/log.15Feb16.reaxc.tatb.g++.1
rename to examples/reax/log.5Oct16.reaxc.tatb.g++.1
index 7c330f0138eb652ca7f30d66530471f1a175bc39..deb1c5f1d79855de007b4041cd9bdff1293495af 100644
--- a/examples/reax/log.15Feb16.reaxc.tatb.g++.1
+++ b/examples/reax/log.5Oct16.reaxc.tatb.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# ReaxFF potential for TATB system
# this run is equivalent to reax/in.reax.tatb,
@@ -63,27 +63,27 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 4 3
Memory usage per processor = 155.82 Mbytes
-Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
0 0 -44760.998 -44760.998 7827.7879 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6394 0 6391.0274
5 0.61603942 -44761.698 -44760.994 8934.6281 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.193 0 6388.6691
10 2.3525551 -44763.227 -44760.541 12288.607 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9688 0 6381.7066
15 4.9013326 -44766.36 -44760.764 17717.015 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.237 0 6370.4033
20 7.829471 -44769.686 -44760.747 25205.558 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5091 0 6355.2604
25 10.697926 -44772.904 -44760.691 34232.793 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3608 0 6336.8416
-Loop time of 4.39835 on 1 procs for 25 steps with 384 atoms
+Loop time of 4.34725 on 1 procs for 25 steps with 384 atoms
-Performance: 0.031 ns/day, 781.929 hours/ns, 5.684 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.031 ns/day, 772.845 hours/ns, 5.751 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.5683 | 3.5683 | 3.5683 | 0.0 | 81.13
-Neigh | 0.40996 | 0.40996 | 0.40996 | 0.0 | 9.32
-Comm | 0.0022433 | 0.0022433 | 0.0022433 | 0.0 | 0.05
-Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00
-Modify | 0.41718 | 0.41718 | 0.41718 | 0.0 | 9.49
-Other | | 0.0004306 | | | 0.01
+Pair | 3.5264 | 3.5264 | 3.5264 | 0.0 | 81.12
+Neigh | 0.40335 | 0.40335 | 0.40335 | 0.0 | 9.28
+Comm | 0.0021031 | 0.0021031 | 0.0021031 | 0.0 | 0.05
+Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00
+Modify | 0.41479 | 0.41479 | 0.41479 | 0.0 | 9.54
+Other | | 0.0004084 | | | 0.01
Nlocal: 384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/reax/log.15Feb16.reaxc.tatb.g++.4 b/examples/reax/log.5Oct16.reaxc.tatb.g++.4
similarity index 84%
rename from examples/reax/log.15Feb16.reaxc.tatb.g++.4
rename to examples/reax/log.5Oct16.reaxc.tatb.g++.4
index 38875723aeb9aa67d22f779597acdbb2c9a78040..064a4da54c0e9742b65715443a0fd63d37061498 100644
--- a/examples/reax/log.15Feb16.reaxc.tatb.g++.4
+++ b/examples/reax/log.5Oct16.reaxc.tatb.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# ReaxFF potential for TATB system
# this run is equivalent to reax/in.reax.tatb,
@@ -63,27 +63,27 @@ Neighbor list info ...
ghost atom cutoff = 12.5
binsize = 6.25 -> bins = 5 4 3
Memory usage per processor = 105.386 Mbytes
-Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
+Step Temp E_pair TotEng Press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
0 0 -44760.998 -44760.998 7827.7867 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277
5 0.61603967 -44761.698 -44760.994 8934.6339 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1905 0 6388.6665
10 2.3525545 -44763.227 -44760.541 12288.586 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.714
15 4.9013281 -44766.36 -44760.764 17716.982 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2476 0 6370.4138
20 7.8294637 -44769.686 -44760.747 25205.512 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.518 0 6355.2692
25 10.697905 -44772.904 -44760.691 34232.815 -61069.308 490.25887 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3481 0 6336.829
-Loop time of 2.68044 on 4 procs for 25 steps with 384 atoms
+Loop time of 2.60733 on 4 procs for 25 steps with 384 atoms
-Performance: 0.050 ns/day, 476.523 hours/ns, 9.327 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.052 ns/day, 463.526 hours/ns, 9.588 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.255 | 2.2552 | 2.2557 | 0.0 | 84.13
-Neigh | 0.22861 | 0.22899 | 0.22971 | 0.1 | 8.54
-Comm | 0.005641 | 0.006301 | 0.0065787 | 0.5 | 0.24
-Output | 0.00036383 | 0.002835 | 0.0036614 | 2.7 | 0.11
-Modify | 0.18515 | 0.18673 | 0.18977 | 0.4 | 6.97
-Other | | 0.0004016 | | | 0.01
+Pair | 2.1835 | 2.1843 | 2.1854 | 0.0 | 83.77
+Neigh | 0.22091 | 0.22364 | 0.22821 | 0.6 | 8.58
+Comm | 0.005677 | 0.0069622 | 0.0078082 | 1.0 | 0.27
+Output | 0.00036621 | 0.0028675 | 0.0037034 | 2.7 | 0.11
+Modify | 0.18736 | 0.18921 | 0.19102 | 0.4 | 7.26
+Other | | 0.0003636 | | | 0.01
Nlocal: 96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/rigid/log.15Feb16.rigid.g++.1 b/examples/rigid/log.5Oct16.rigid.g++.1
similarity index 96%
rename from examples/rigid/log.15Feb16.rigid.g++.1
rename to examples/rigid/log.5Oct16.rigid.g++.1
index 437fb7c821680c859a98b8e343e59a9189da43e0..9b84f89c95e3182a0875dedd6ef0d13aa131af08 100644
--- a/examples/rigid/log.15Feb16.rigid.g++.1
+++ b/examples/rigid/log.5Oct16.rigid.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Simple rigid body system
units lj
@@ -97,7 +97,7 @@ Neighbor list info ...
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 18 18 18
-Memory usage per processor = 3.15778 Mbytes
+Memory usage per processor = 3.65531 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@@ -300,20 +300,20 @@ Step Temp E_pair E_mol TotEng Press
9900 16738.489 -0.00024984554 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
-Loop time of 0.122539 on 1 procs for 10000 steps with 81 atoms
+Loop time of 0.125672 on 1 procs for 10000 steps with 81 atoms
-Performance: 705081.398 tau/day, 81606.643 timesteps/s
-100.4% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 687503.421 tau/day, 79572.155 timesteps/s
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0094028 | 0.0094028 | 0.0094028 | 0.0 | 7.67
-Neigh | 0.03594 | 0.03594 | 0.03594 | 0.0 | 29.33
-Comm | 0.00758 | 0.00758 | 0.00758 | 0.0 | 6.19
-Output | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.92
-Modify | 0.065143 | 0.065143 | 0.065143 | 0.0 | 53.16
-Other | | 0.003345 | | | 2.73
+Pair | 0.0097554 | 0.0097554 | 0.0097554 | 0.0 | 7.76
+Neigh | 0.038657 | 0.038657 | 0.038657 | 0.0 | 30.76
+Comm | 0.0074 | 0.0074 | 0.0074 | 0.0 | 5.89
+Output | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.86
+Modify | 0.064604 | 0.064604 | 0.064604 | 0.0 | 51.41
+Other | | 0.004176 | | | 3.32
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/rigid/log.15Feb16.rigid.g++.4 b/examples/rigid/log.5Oct16.rigid.g++.4
similarity index 96%
rename from examples/rigid/log.15Feb16.rigid.g++.4
rename to examples/rigid/log.5Oct16.rigid.g++.4
index 0e8157316fcee3fc916de4d252d1928399ef1134..968f3a2d99bab33a911e22007e3ebc8548aba0ab 100644
--- a/examples/rigid/log.15Feb16.rigid.g++.4
+++ b/examples/rigid/log.5Oct16.rigid.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Simple rigid body system
units lj
@@ -97,7 +97,7 @@ Neighbor list info ...
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 18 18 18
-Memory usage per processor = 3.1287 Mbytes
+Memory usage per processor = 3.62803 Mbytes
Step Temp E_pair E_mol TotEng Press
0 115.29439 5235.9179 0 5272.2142 -2.7403788
50 14910.685 571.71558 0 5265.82 32.006171
@@ -300,20 +300,20 @@ Step Temp E_pair E_mol TotEng Press
9900 16738.489 -0.00024984555 0 5269.5242 11.395085
9950 16738.49 0 0 5269.5245 11.395076
10000 16738.49 0 0 5269.5246 11.395075
-Loop time of 0.187163 on 4 procs for 10000 steps with 81 atoms
+Loop time of 0.169479 on 4 procs for 10000 steps with 81 atoms
-Performance: 461628.979 tau/day, 53429.280 timesteps/s
-95.5% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 509796.561 tau/day, 59004.232 timesteps/s
+98.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0022814 | 0.0031556 | 0.0039577 | 1.1 | 1.69
-Neigh | 0.010708 | 0.011337 | 0.012736 | 0.8 | 6.06
-Comm | 0.084257 | 0.090435 | 0.10014 | 2.1 | 48.32
-Output | 0.003355 | 0.0035859 | 0.0039752 | 0.4 | 1.92
-Modify | 0.062852 | 0.072432 | 0.07759 | 2.1 | 38.70
-Other | | 0.006218 | | | 3.32
+Pair | 0.0024633 | 0.0031875 | 0.0039403 | 0.9 | 1.88
+Neigh | 0.010975 | 0.011817 | 0.013459 | 0.9 | 6.97
+Comm | 0.072126 | 0.074024 | 0.076456 | 0.7 | 43.68
+Output | 0.0034711 | 0.0036327 | 0.0040615 | 0.4 | 2.14
+Modify | 0.069286 | 0.070574 | 0.073233 | 0.6 | 41.64
+Other | | 0.006244 | | | 3.68
Nlocal: 20.25 ave 38 max 3 min
Histogram: 1 0 1 0 0 0 1 0 0 1
diff --git a/examples/rigid/log.15Feb16.rigid.poems.g++.1 b/examples/rigid/log.5Oct16.rigid.poems.g++.1
similarity index 97%
rename from examples/rigid/log.15Feb16.rigid.poems.g++.1
rename to examples/rigid/log.5Oct16.rigid.poems.g++.1
index 1aa3cd82be93493275da048c2e0c641b9b0344ea..8b5e47c00a078b92f4a66c0fb0a4cf30229c1949 100644
--- a/examples/rigid/log.15Feb16.rigid.poems.g++.1
+++ b/examples/rigid/log.5Oct16.rigid.poems.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Simple rigid body system
units lj
@@ -97,7 +97,7 @@ Neighbor list info ...
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 18 18 18
-Memory usage per processor = 2.47028 Mbytes
+Memory usage per processor = 2.96781 Mbytes
Step Temp E_pair E_mol TotEng Press
0 217.7783 3430.3907 0 3466.6871 -2.7403788
50 13679.637 1404.2468 0 3684.1863 12.446066
@@ -300,20 +300,20 @@ Step Temp E_pair E_mol TotEng Press
9900 20288.244 306.5013 0 3687.8753 3.6196618
9950 19271.015 475.88527 0 3687.7211 -1.8196764
10000 21122.24 167.82714 0 3688.2005 -3.8464842
-Loop time of 3.72277 on 1 procs for 10000 steps with 81 atoms
+Loop time of 3.6648 on 1 procs for 10000 steps with 81 atoms
-Performance: 23208.538 tau/day, 2686.173 timesteps/s
+Performance: 23575.670 tau/day, 2728.665 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.16199 | 0.16199 | 0.16199 | 0.0 | 4.35
-Neigh | 0.098636 | 0.098636 | 0.098636 | 0.0 | 2.65
-Comm | 0.010331 | 0.010331 | 0.010331 | 0.0 | 0.28
-Output | 0.0020616 | 0.0020616 | 0.0020616 | 0.0 | 0.06
-Modify | 3.4423 | 3.4423 | 3.4423 | 0.0 | 92.47
-Other | | 0.007444 | | | 0.20
+Pair | 0.15599 | 0.15599 | 0.15599 | 0.0 | 4.26
+Neigh | 0.099093 | 0.099093 | 0.099093 | 0.0 | 2.70
+Comm | 0.0088665 | 0.0088665 | 0.0088665 | 0.0 | 0.24
+Output | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.04
+Modify | 3.392 | 3.392 | 3.392 | 0.0 | 92.56
+Other | | 0.007194 | | | 0.20
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/rigid/log.15Feb16.rigid.poems.g++.4 b/examples/rigid/log.5Oct16.rigid.poems.g++.4
similarity index 97%
rename from examples/rigid/log.15Feb16.rigid.poems.g++.4
rename to examples/rigid/log.5Oct16.rigid.poems.g++.4
index ac89378ab709da4e93971624b866f322c2ffef52..06610ea5c8e9ece3f154dc4c9d1730e592c7bc69 100644
--- a/examples/rigid/log.15Feb16.rigid.poems.g++.4
+++ b/examples/rigid/log.5Oct16.rigid.poems.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Simple rigid body system
units lj
@@ -97,7 +97,7 @@ Neighbor list info ...
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 18 18 18
-Memory usage per processor = 2.4412 Mbytes
+Memory usage per processor = 2.94053 Mbytes
Step Temp E_pair E_mol TotEng Press
0 217.7783 3430.3907 0 3466.6871 -2.7403788
50 13679.637 1404.2468 0 3684.1863 12.446066
@@ -300,20 +300,20 @@ Step Temp E_pair E_mol TotEng Press
9900 21450.963 109.58687 0 3684.7474 -4.8001999
9950 20664.461 240.66995 0 3684.7468 -3.4840781
10000 18951.367 526.45428 0 3685.0155 21.512727
-Loop time of 3.8586 on 4 procs for 10000 steps with 81 atoms
+Loop time of 3.89095 on 4 procs for 10000 steps with 81 atoms
-Performance: 22391.551 tau/day, 2591.615 timesteps/s
+Performance: 22205.346 tau/day, 2570.063 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.014034 | 0.040794 | 0.089783 | 14.9 | 1.06
-Neigh | 0.012468 | 0.027018 | 0.055093 | 10.5 | 0.70
-Comm | 0.13187 | 0.18206 | 0.2474 | 11.1 | 4.72
-Output | 0.0053496 | 0.0060334 | 0.0076718 | 1.2 | 0.16
-Modify | 3.5463 | 3.5828 | 3.6347 | 2.0 | 92.85
-Other | | 0.01995 | | | 0.52
+Pair | 0.012426 | 0.039516 | 0.089301 | 15.3 | 1.02
+Neigh | 0.012618 | 0.027118 | 0.055113 | 10.4 | 0.70
+Comm | 0.16629 | 0.21469 | 0.26329 | 8.2 | 5.52
+Output | 0.0051188 | 0.0053029 | 0.0055087 | 0.2 | 0.14
+Modify | 3.5241 | 3.5783 | 3.6729 | 3.0 | 91.96
+Other | | 0.02605 | | | 0.67
Nlocal: 20.25 ave 81 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
diff --git a/examples/rigid/log.15Feb16.rigid.poems2.g++.1 b/examples/rigid/log.5Oct16.rigid.poems2.g++.1
similarity index 96%
rename from examples/rigid/log.15Feb16.rigid.poems2.g++.1
rename to examples/rigid/log.5Oct16.rigid.poems2.g++.1
index 033fb06999594395eee92fb291aa2449dd8baf10..edbef2d5b691d05bff1f665704301a72079aadc0 100644
--- a/examples/rigid/log.15Feb16.rigid.poems2.g++.1
+++ b/examples/rigid/log.5Oct16.rigid.poems2.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Simple rigid body system
units lj
@@ -93,7 +93,7 @@ thermo 50
run 10000
WARNING: More than one fix poems (../fix_poems.cpp:352)
WARNING: More than one fix poems (../fix_poems.cpp:352)
-WARNING: One or more atoms are time integrated more than once (../modify.cpp:266)
+WARNING: One or more atoms are time integrated more than once (../modify.cpp:269)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
@@ -101,7 +101,7 @@ Neighbor list info ...
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 18 18 18
-Memory usage per processor = 3.03278 Mbytes
+Memory usage per processor = 3.53031 Mbytes
Step Temp E_pair E_mol TotEng Press
0 196.00047 3632.2347 0 3668.5311 -2.7403788
50 12167.633 1505.5478 0 3758.8133 35.125973
@@ -304,20 +304,20 @@ Step Temp E_pair E_mol TotEng Press
9900 19864.564 83.502384 0 3762.1253 -0.65360617
9950 18996.789 244.25101 0 3762.1749 -2.4961826
10000 17933.494 441.33587 0 3762.3532 -6.0731708
-Loop time of 3.92046 on 1 procs for 10000 steps with 81 atoms
+Loop time of 3.80061 on 1 procs for 10000 steps with 81 atoms
-Performance: 22038.237 tau/day, 2550.722 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 22733.175 tau/day, 2631.155 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.11453 | 0.11453 | 0.11453 | 0.0 | 2.92
-Neigh | 0.076222 | 0.076222 | 0.076222 | 0.0 | 1.94
-Comm | 0.011672 | 0.011672 | 0.011672 | 0.0 | 0.30
-Output | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.04
-Modify | 3.7089 | 3.7089 | 3.7089 | 0.0 | 94.60
-Other | | 0.007422 | | | 0.19
+Pair | 0.11276 | 0.11276 | 0.11276 | 0.0 | 2.97
+Neigh | 0.075881 | 0.075881 | 0.075881 | 0.0 | 2.00
+Comm | 0.011113 | 0.011113 | 0.011113 | 0.0 | 0.29
+Output | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.04
+Modify | 3.5918 | 3.5918 | 3.5918 | 0.0 | 94.51
+Other | | 0.007383 | | | 0.19
Nlocal: 81 ave 81 max 81 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/rigid/log.15Feb16.rigid.poems2.g++.4 b/examples/rigid/log.5Oct16.rigid.poems2.g++.4
similarity index 96%
rename from examples/rigid/log.15Feb16.rigid.poems2.g++.4
rename to examples/rigid/log.5Oct16.rigid.poems2.g++.4
index 694e7988e720fc191871f571d31cf93b3fbb7867..b408fb6f098ec6b74d06d4b9f44cf19efdbf47fc 100644
--- a/examples/rigid/log.15Feb16.rigid.poems2.g++.4
+++ b/examples/rigid/log.5Oct16.rigid.poems2.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Simple rigid body system
units lj
@@ -93,7 +93,7 @@ thermo 50
run 10000
WARNING: More than one fix poems (../fix_poems.cpp:352)
WARNING: More than one fix poems (../fix_poems.cpp:352)
-WARNING: One or more atoms are time integrated more than once (../modify.cpp:266)
+WARNING: One or more atoms are time integrated more than once (../modify.cpp:269)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
@@ -101,7 +101,7 @@ Neighbor list info ...
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 18 18 18
-Memory usage per processor = 3.0037 Mbytes
+Memory usage per processor = 3.50303 Mbytes
Step Temp E_pair E_mol TotEng Press
0 196.00047 3632.2347 0 3668.5311 -2.7403788
50 12167.633 1505.5478 0 3758.8133 35.125973
@@ -304,20 +304,20 @@ Step Temp E_pair E_mol TotEng Press
9900 19447.247 161.27279 0 3762.6149 -6.4166376
9950 19807.083 95.152663 0 3763.1309 -0.88933698
10000 18972.157 249.56342 0 3762.9258 1.9189241
-Loop time of 4.00036 on 4 procs for 10000 steps with 81 atoms
+Loop time of 3.99472 on 4 procs for 10000 steps with 81 atoms
-Performance: 21598.043 tau/day, 2499.774 timesteps/s
+Performance: 21628.565 tau/day, 2503.306 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0092638 | 0.031034 | 0.052506 | 8.9 | 0.78
-Neigh | 0.0083086 | 0.021315 | 0.035568 | 6.7 | 0.53
-Comm | 0.10259 | 0.1356 | 0.16345 | 6.8 | 3.39
-Output | 0.0045969 | 0.0049881 | 0.0056102 | 0.5 | 0.12
-Modify | 3.7245 | 3.7919 | 3.8593 | 2.5 | 94.79
-Other | | 0.01554 | | | 0.39
+Pair | 0.0090363 | 0.029554 | 0.05092 | 8.8 | 0.74
+Neigh | 0.0090437 | 0.021045 | 0.034359 | 6.3 | 0.53
+Comm | 0.1326 | 0.17829 | 0.2132 | 7.3 | 4.46
+Output | 0.0044832 | 0.0048217 | 0.0053875 | 0.5 | 0.12
+Modify | 3.6632 | 3.7381 | 3.8211 | 2.9 | 93.58
+Other | | 0.02291 | | | 0.57
Nlocal: 20.25 ave 37 max 0 min
Histogram: 1 0 1 0 0 0 0 0 0 2
@@ -333,4 +333,4 @@ Dangerous builds = 958
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:04
+Total wall time: 0:00:03
diff --git a/examples/rigid/log.15Feb16.rigid.tnr.g++.1 b/examples/rigid/log.5Oct16.rigid.tnr.g++.1
similarity index 85%
rename from examples/rigid/log.15Feb16.rigid.tnr.g++.1
rename to examples/rigid/log.5Oct16.rigid.tnr.g++.1
index 4c2010c1df51eba37b959105a0f73a53a91f9309..935b7eaf073db00214c230a128fc1e43153dad2e 100644
--- a/examples/rigid/log.15Feb16.rigid.tnr.g++.1
+++ b/examples/rigid/log.5Oct16.rigid.tnr.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Tethered nanorods
atom_style molecular
@@ -67,7 +67,7 @@ Neighbor list info ...
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 45 45 45
-Memory usage per processor = 6.99131 Mbytes
+Memory usage per processor = 7.32042 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458
100 1.3418512 5.9671777 7.0211299 0.025020362 8.0985822 62.244 62.244 62.244 0.02036076 0.038265078 0.016435248
@@ -120,21 +120,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
4800 1.4393258 5.9148464 7.0453597 0.015311954 7.7047386 62.244 62.244 62.244 0.014718813 0.01801777 0.013199278
4900 1.4500008 5.9076899 7.0465879 0.0075111779 7.3700419 62.244 62.244 62.244 0.0091865271 0.0080981174 0.0052488891
5000 1.4279632 5.9111567 7.0327453 -0.0014189553 6.9716408 62.244 62.244 62.244 -0.0046013754 0.0019937576 -0.001649248
-Loop time of 6.61347 on 1 procs for 5000 steps with 5600 atoms
+Loop time of 6.51777 on 1 procs for 5000 steps with 5600 atoms
-Performance: 326606.103 tau/day, 756.033 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 331401.531 tau/day, 767.133 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.53158 | 0.53158 | 0.53158 | 0.0 | 8.04
-Bond | 0.24987 | 0.24987 | 0.24987 | 0.0 | 3.78
-Neigh | 1.8367 | 1.8367 | 1.8367 | 0.0 | 27.77
-Comm | 0.17261 | 0.17261 | 0.17261 | 0.0 | 2.61
-Output | 0.0035651 | 0.0035651 | 0.0035651 | 0.0 | 0.05
-Modify | 3.6673 | 3.6673 | 3.6673 | 0.0 | 55.45
-Other | | 0.1519 | | | 2.30
+Pair | 0.51894 | 0.51894 | 0.51894 | 0.0 | 7.96
+Bond | 0.24096 | 0.24096 | 0.24096 | 0.0 | 3.70
+Neigh | 1.8769 | 1.8769 | 1.8769 | 0.0 | 28.80
+Comm | 0.16548 | 0.16548 | 0.16548 | 0.0 | 2.54
+Output | 0.0032616 | 0.0032616 | 0.0032616 | 0.0 | 0.05
+Modify | 3.5349 | 3.5349 | 3.5349 | 0.0 | 54.23
+Other | | 0.1774 | | | 2.72
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -163,7 +163,7 @@ fix 1 rods rigid/nve molecule
print "rigid/nve"
rigid/nve
run 1000
-Memory usage per processor = 6.99131 Mbytes
+Memory usage per processor = 7.32042 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
5000 1.4279632 5.9111567 7.0327453 0.027874409 8.2331015 62.244 62.244 62.244 0.018992956 0.039655696 0.024974575
5100 1.439608 5.9052128 7.0359478 0.0060989863 7.2985885 62.244 62.244 62.244 0.0087364157 0.004022839 0.0055377041
@@ -176,21 +176,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
5800 1.4079051 5.8940739 6.999908 0.0015946158 7.0685769 62.244 62.244 62.244 0.0037830287 0.00021751956 0.00078329927
5900 1.4076047 5.8941577 6.9997558 0.005189853 7.2232465 62.244 62.244 62.244 -0.00093244616 0.0096403542 0.0068616509
6000 1.4322772 5.8903539 7.0153309 0.00029752476 7.0281432 62.244 62.244 62.244 0.001913333 -0.00073790796 -0.00028285075
-Loop time of 1.34998 on 1 procs for 1000 steps with 5600 atoms
+Loop time of 1.37139 on 1 procs for 1000 steps with 5600 atoms
-Performance: 320004.261 tau/day, 740.751 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 315008.398 tau/day, 729.186 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.14397 | 0.14397 | 0.14397 | 0.0 | 10.66
-Bond | 0.049438 | 0.049438 | 0.049438 | 0.0 | 3.66
-Neigh | 0.39013 | 0.39013 | 0.39013 | 0.0 | 28.90
-Comm | 0.033965 | 0.033965 | 0.033965 | 0.0 | 2.52
-Output | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.07
-Modify | 0.70139 | 0.70139 | 0.70139 | 0.0 | 51.96
-Other | | 0.03017 | | | 2.23
+Pair | 0.1443 | 0.1443 | 0.1443 | 0.0 | 10.52
+Bond | 0.049211 | 0.049211 | 0.049211 | 0.0 | 3.59
+Neigh | 0.40564 | 0.40564 | 0.40564 | 0.0 | 29.58
+Comm | 0.033721 | 0.033721 | 0.033721 | 0.0 | 2.46
+Output | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.05
+Modify | 0.70225 | 0.70225 | 0.70225 | 0.0 | 51.21
+Other | | 0.03562 | | | 2.60
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -211,7 +211,7 @@ fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0
print "rigid/nvt"
rigid/nvt
run 1000
-Memory usage per processor = 6.99131 Mbytes
+Memory usage per processor = 7.32042 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
6000 1.4322772 5.8903539 7.0153309 0.012980585 7.574314 62.244 62.244 62.244 0.058317363 0.0073619377 -0.026737547
6100 1.4199699 5.8764035 6.9917138 0.0054065567 7.2245364 62.244 62.244 62.244 0.0092276454 0.0019623806 0.005029644
@@ -224,21 +224,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
6800 1.4017002 5.9015884 7.0025488 0.0039067256 7.1707842 62.244 62.244 62.244 0.0068315449 0.0020054024 0.0028832295
6900 1.4136756 5.8914708 7.0018372 0.005175385 7.2247049 62.244 62.244 62.244 0.0028462217 0.009405517 0.0032744161
7000 1.4286618 5.8935692 7.0157065 0.0062967875 7.2868652 62.244 62.244 62.244 0.0047257503 0.0093417536 0.0048228587
-Loop time of 1.36768 on 1 procs for 1000 steps with 5600 atoms
+Loop time of 1.38662 on 1 procs for 1000 steps with 5600 atoms
-Performance: 315862.242 tau/day, 731.163 timesteps/s
+Performance: 311550.061 tau/day, 721.181 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.14502 | 0.14502 | 0.14502 | 0.0 | 10.60
-Bond | 0.049546 | 0.049546 | 0.049546 | 0.0 | 3.62
-Neigh | 0.38711 | 0.38711 | 0.38711 | 0.0 | 28.30
-Comm | 0.033742 | 0.033742 | 0.033742 | 0.0 | 2.47
-Output | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.07
-Modify | 0.72137 | 0.72137 | 0.72137 | 0.0 | 52.74
-Other | | 0.03 | | | 2.19
+Pair | 0.14525 | 0.14525 | 0.14525 | 0.0 | 10.48
+Bond | 0.048966 | 0.048966 | 0.048966 | 0.0 | 3.53
+Neigh | 0.40266 | 0.40266 | 0.40266 | 0.0 | 29.04
+Comm | 0.033521 | 0.033521 | 0.033521 | 0.0 | 2.42
+Output | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.05
+Modify | 0.71998 | 0.71998 | 0.71998 | 0.0 | 51.92
+Other | | 0.03559 | | | 2.57
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -263,7 +263,7 @@ rigid/npt iso
fix_modify 1 temp myTemp
run 1000
-Memory usage per processor = 6.99131 Mbytes
+Memory usage per processor = 7.32042 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
7000 1.4286618 5.8935692 7.0157065 0.032107544 8.3983542 62.244 62.244 62.244 0.0040119822 0.040455544 0.051855105
7100 1.4709107 5.8870981 7.0424197 0.019698532 7.6954221 57.045709 57.045709 57.045709 0.012930036 0.020495433 0.025670125
@@ -276,21 +276,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
7800 1.5106894 5.6005849 6.7871505 0.028896219 6.982719 33.59041 33.59041 33.59041 0.031167851 0.013090267 0.042430539
7900 1.472566 5.5634394 6.7200611 0.092340877 7.2955261 32.679168 32.679168 32.679168 0.060527481 0.10093222 0.11556293
8000 1.4805391 5.5132684 6.6761526 0.040035619 6.9105042 32.003919 32.003919 32.003919 0.04381615 0.023706176 0.052584532
-Loop time of 3.01539 on 1 procs for 1000 steps with 5600 atoms
+Loop time of 3.05773 on 1 procs for 1000 steps with 5600 atoms
-Performance: 143265.281 tau/day, 331.633 timesteps/s
+Performance: 141281.224 tau/day, 327.040 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.37256 | 0.37256 | 0.37256 | 0.0 | 12.36
-Bond | 0.072008 | 0.072008 | 0.072008 | 0.0 | 2.39
-Neigh | 1.3608 | 1.3608 | 1.3608 | 0.0 | 45.13
-Comm | 0.073025 | 0.073025 | 0.073025 | 0.0 | 2.42
-Output | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.03
-Modify | 1.099 | 1.099 | 1.099 | 0.0 | 36.45
-Other | | 0.03715 | | | 1.23
+Pair | 0.37231 | 0.37231 | 0.37231 | 0.0 | 12.18
+Bond | 0.07144 | 0.07144 | 0.07144 | 0.0 | 2.34
+Neigh | 1.3968 | 1.3968 | 1.3968 | 0.0 | 45.68
+Comm | 0.071773 | 0.071773 | 0.071773 | 0.0 | 2.35
+Output | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.02
+Modify | 1.0951 | 1.0951 | 1.0951 | 0.0 | 35.82
+Other | | 0.04962 | | | 1.62
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -311,7 +311,7 @@ fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all
print "rigid/npt x"
rigid/npt x
run 1000
-Memory usage per processor = 6.99518 Mbytes
+Memory usage per processor = 7.32428 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
8000 1.4805391 5.5132684 6.6761526 0.10591497 7.2961342 32.003919 32.003919 32.003919 -0.0085253101 0.12196602 0.20430422
8100 1.4629588 5.5087415 6.6578173 0.080159269 7.1245058 31.831354 32.003919 32.003919 0.078046473 0.088201582 0.074229751
@@ -324,21 +324,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
8800 1.3993066 5.4243917 6.5234721 0.030638337 6.683965 28.639961 32.003919 32.003919 0.08972583 0.0089328704 -0.0067436909
8900 1.4429241 5.3850352 6.5183748 0.0053167016 6.5458205 28.223699 32.003919 32.003919 0.052590681 -0.031563606 -0.0050769701
9000 1.41963 5.3772308 6.4922741 0.040105311 6.6961497 27.793622 32.003919 32.003919 0.070575176 0.0044551641 0.045285594
-Loop time of 3.0303 on 1 procs for 1000 steps with 5600 atoms
+Loop time of 2.94424 on 1 procs for 1000 steps with 5600 atoms
-Performance: 142560.181 tau/day, 330.000 timesteps/s
+Performance: 146727.069 tau/day, 339.646 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.59848 | 0.59848 | 0.59848 | 0.0 | 19.75
-Bond | 0.075771 | 0.075771 | 0.075771 | 0.0 | 2.50
-Neigh | 1.0984 | 1.0984 | 1.0984 | 0.0 | 36.25
-Comm | 0.055339 | 0.055339 | 0.055339 | 0.0 | 1.83
-Output | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.03
-Modify | 1.1671 | 1.1671 | 1.1671 | 0.0 | 38.51
-Other | | 0.03439 | | | 1.13
+Pair | 0.57781 | 0.57781 | 0.57781 | 0.0 | 19.63
+Bond | 0.072705 | 0.072705 | 0.072705 | 0.0 | 2.47
+Neigh | 1.0768 | 1.0768 | 1.0768 | 0.0 | 36.57
+Comm | 0.052799 | 0.052799 | 0.052799 | 0.0 | 1.79
+Output | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.02
+Modify | 1.1247 | 1.1247 | 1.1247 | 0.0 | 38.20
+Other | | 0.03878 | | | 1.32
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -359,7 +359,7 @@ fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all
print "rigid/nph iso"
rigid/nph iso
run 1000
-Memory usage per processor = 6.99518 Mbytes
+Memory usage per processor = 7.32428 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
9000 1.41963 5.3772308 6.4922741 0.054032922 6.7669508 27.793622 32.003919 32.003919 0.36183473 -0.1011685 -0.098567468
9100 1.468276 5.3693533 6.5226054 0.062009135 6.8364521 27.753087 31.957243 31.957243 0.072952506 0.067965393 0.045109506
@@ -372,21 +372,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
9800 1.4701089 5.2202499 6.3749417 0.055758411 6.6108197 26.142656 30.102857 30.102857 0.045171706 0.039488766 0.082614761
9900 1.4518855 5.2148116 6.3551898 0.011510897 6.4028899 25.963345 29.896384 29.896384 0.0060934464 0.010841773 0.017597473
10000 1.4445828 5.2098073 6.3444498 0.075197507 6.654918 25.931556 29.859779 29.859779 0.08350416 0.066240185 0.075848177
-Loop time of 3.1675 on 1 procs for 1000 steps with 5600 atoms
+Loop time of 3.13351 on 1 procs for 1000 steps with 5600 atoms
-Performance: 136384.997 tau/day, 315.706 timesteps/s
+Performance: 137864.384 tau/day, 319.131 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.68944 | 0.68944 | 0.68944 | 0.0 | 21.77
-Bond | 0.074669 | 0.074669 | 0.074669 | 0.0 | 2.36
-Neigh | 1.1761 | 1.1761 | 1.1761 | 0.0 | 37.13
-Comm | 0.058399 | 0.058399 | 0.058399 | 0.0 | 1.84
-Output | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.02
-Modify | 1.1339 | 1.1339 | 1.1339 | 0.0 | 35.80
-Other | | 0.03435 | | | 1.08
+Pair | 0.68 | 0.68 | 0.68 | 0.0 | 21.70
+Bond | 0.073233 | 0.073233 | 0.073233 | 0.0 | 2.34
+Neigh | 1.1775 | 1.1775 | 1.1775 | 0.0 | 37.58
+Comm | 0.057102 | 0.057102 | 0.057102 | 0.0 | 1.82
+Output | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.02
+Modify | 1.1058 | 1.1058 | 1.1058 | 0.0 | 35.29
+Other | | 0.03924 | | | 1.25
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -407,7 +407,7 @@ fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy
print "rigid/nph xy couple"
rigid/nph xy couple
run 1000
-Memory usage per processor = 6.999 Mbytes
+Memory usage per processor = 7.32811 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
10000 1.4445828 5.2098073 6.3444498 0.001962567 6.3525526 25.931556 29.859779 29.859779 0.18484796 -0.22902272 0.050062455
10100 1.4368894 5.2096239 6.3382235 0.10403552 6.7662753 25.886842 29.808292 29.859779 0.12565247 0.094955776 0.091498324
@@ -420,21 +420,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
10800 1.4358912 5.1798018 6.3076174 0.10549358 6.747456 26.058856 30.006363 29.859779 0.1992503 0.046346044 0.070884395
10900 1.4470038 5.1528383 6.2893823 0.045720444 6.4780533 25.92502 29.852253 29.859779 0.041394051 0.026837211 0.068930071
11000 1.437397 5.1841678 6.3131661 0.070020768 6.6023557 25.935798 29.864664 29.859779 0.11790932 0.072745235 0.019407746
-Loop time of 3.24668 on 1 procs for 1000 steps with 5600 atoms
+Loop time of 3.22377 on 1 procs for 1000 steps with 5600 atoms
-Performance: 133059.040 tau/day, 308.007 timesteps/s
+Performance: 134004.591 tau/day, 310.196 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.75941 | 0.75941 | 0.75941 | 0.0 | 23.39
-Bond | 0.075467 | 0.075467 | 0.075467 | 0.0 | 2.32
-Neigh | 1.1751 | 1.1751 | 1.1751 | 0.0 | 36.19
-Comm | 0.059018 | 0.059018 | 0.059018 | 0.0 | 1.82
-Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.02
-Modify | 1.1432 | 1.1432 | 1.1432 | 0.0 | 35.21
-Other | | 0.03387 | | | 1.04
+Pair | 0.74959 | 0.74959 | 0.74959 | 0.0 | 23.25
+Bond | 0.073572 | 0.073572 | 0.073572 | 0.0 | 2.28
+Neigh | 1.1793 | 1.1793 | 1.1793 | 0.0 | 36.58
+Comm | 0.057446 | 0.057446 | 0.057446 | 0.0 | 1.78
+Output | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.02
+Modify | 1.1241 | 1.1241 | 1.1241 | 0.0 | 34.87
+Other | | 0.03903 | | | 1.21
Nlocal: 5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/rigid/log.15Feb16.rigid.tnr.g++.4 b/examples/rigid/log.5Oct16.rigid.tnr.g++.4
similarity index 85%
rename from examples/rigid/log.15Feb16.rigid.tnr.g++.4
rename to examples/rigid/log.5Oct16.rigid.tnr.g++.4
index 001a065823b13dc851d608e7f3a87b4af6f75677..2a27702446e57a6adc0b139c69592a1b3594b6ed 100644
--- a/examples/rigid/log.15Feb16.rigid.tnr.g++.4
+++ b/examples/rigid/log.5Oct16.rigid.tnr.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Tethered nanorods
atom_style molecular
@@ -120,21 +120,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
4800 1.401683 5.9023505 7.0032974 0.002504877 7.1111649 62.244 62.244 62.244 0.0016543718 -0.0001813413 0.0060416007
4900 1.446628 5.9050553 7.0413042 -0.0026645902 6.9265589 62.244 62.244 62.244 -0.00069368076 -0.0073984763 9.8386402e-05
5000 1.4387091 5.9077604 7.0377893 0.0049468048 7.2508137 62.244 62.244 62.244 0.0042902506 0.0046715523 0.0058786114
-Loop time of 3.13958 on 4 procs for 5000 steps with 5600 atoms
+Loop time of 3.14543 on 4 procs for 5000 steps with 5600 atoms
-Performance: 687990.006 tau/day, 1592.569 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 686709.553 tau/day, 1589.605 timesteps/s
+99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.079872 | 0.12791 | 0.18245 | 13.2 | 4.07
-Bond | 0.038984 | 0.058535 | 0.077727 | 7.4 | 1.86
-Neigh | 0.63649 | 0.63904 | 0.64148 | 0.2 | 20.35
-Comm | 0.15118 | 0.22089 | 0.28197 | 13.0 | 7.04
-Output | 0.0019264 | 0.0028899 | 0.0034878 | 1.1 | 0.09
-Modify | 1.8465 | 1.9323 | 2.0081 | 5.4 | 61.55
-Other | | 0.158 | | | 5.03
+Pair | 0.081628 | 0.12747 | 0.17984 | 12.8 | 4.05
+Bond | 0.037502 | 0.057149 | 0.076595 | 7.6 | 1.82
+Neigh | 0.65705 | 0.6588 | 0.66084 | 0.2 | 20.94
+Comm | 0.1653 | 0.23616 | 0.29975 | 12.9 | 7.51
+Output | 0.0021076 | 0.0028133 | 0.003227 | 0.9 | 0.09
+Modify | 1.8231 | 1.8972 | 1.9713 | 5.2 | 60.32
+Other | | 0.1658 | | | 5.27
Nlocal: 1400 ave 1868 max 905 min
Histogram: 1 1 0 0 0 0 0 0 0 2
@@ -176,21 +176,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
5800 1.4215681 5.9048555 7.0214211 0.0015070444 7.086319 62.244 62.244 62.244 -5.6858344e-05 0.0023644208 0.0022135708
5900 1.3992461 5.8949367 6.9939696 0.0062425817 7.262794 62.244 62.244 62.244 0.0056972212 0.0095293238 0.0035012003
6000 1.385289 5.8972105 6.9852808 0.0043255163 7.1715506 62.244 62.244 62.244 0.0040215567 0.0026330714 0.0063219208
-Loop time of 0.745001 on 4 procs for 1000 steps with 5600 atoms
+Loop time of 0.74555 on 4 procs for 1000 steps with 5600 atoms
-Performance: 579865.026 tau/day, 1342.280 timesteps/s
+Performance: 579437.739 tau/day, 1341.291 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.020505 | 0.033631 | 0.048735 | 7.0 | 4.51
-Bond | 0.0078509 | 0.011774 | 0.015532 | 3.2 | 1.58
-Neigh | 0.13791 | 0.13834 | 0.13874 | 0.1 | 18.57
-Comm | 0.029133 | 0.04799 | 0.064085 | 7.4 | 6.44
-Output | 0.0004046 | 0.00066173 | 0.00084162 | 0.6 | 0.09
-Modify | 0.46937 | 0.48315 | 0.4976 | 1.9 | 64.85
-Other | | 0.02945 | | | 3.95
+Pair | 0.020915 | 0.033416 | 0.047822 | 6.7 | 4.48
+Bond | 0.0076883 | 0.011506 | 0.015239 | 3.3 | 1.54
+Neigh | 0.14225 | 0.14262 | 0.14297 | 0.1 | 19.13
+Comm | 0.030192 | 0.0485 | 0.064376 | 7.2 | 6.51
+Output | 0.00039148 | 0.0005275 | 0.00062299 | 0.4 | 0.07
+Modify | 0.46557 | 0.47773 | 0.49051 | 1.7 | 64.08
+Other | | 0.03125 | | | 4.19
Nlocal: 1400 ave 1868 max 935 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -224,21 +224,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
6800 1.3816731 5.8909305 6.9761607 -9.1110394e-05 6.9722372 62.244 62.244 62.244 -0.0048195881 -0.00080983527 0.0053560922
6900 1.4011479 5.8881921 6.9887187 0.0010084642 7.0321462 62.244 62.244 62.244 0.0012132523 -0.0025918018 0.0044039422
7000 1.3973667 5.8867951 6.9843517 0.0070023833 7.2858955 62.244 62.244 62.244 0.0058928565 0.0076813429 0.0074329504
-Loop time of 0.760565 on 4 procs for 1000 steps with 5600 atoms
+Loop time of 0.761012 on 4 procs for 1000 steps with 5600 atoms
-Performance: 567998.937 tau/day, 1314.812 timesteps/s
-99.5% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 567665.504 tau/day, 1314.041 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.021564 | 0.034813 | 0.049583 | 6.9 | 4.58
-Bond | 0.0080154 | 0.011744 | 0.015375 | 3.2 | 1.54
-Neigh | 0.13546 | 0.13583 | 0.13616 | 0.1 | 17.86
-Comm | 0.029489 | 0.047668 | 0.06437 | 7.4 | 6.27
-Output | 0.00040579 | 0.00063974 | 0.00079918 | 0.6 | 0.08
-Modify | 0.48726 | 0.50088 | 0.51473 | 1.7 | 65.86
-Other | | 0.02899 | | | 3.81
+Pair | 0.022122 | 0.034862 | 0.048912 | 6.6 | 4.58
+Bond | 0.0078702 | 0.011574 | 0.015191 | 3.2 | 1.52
+Neigh | 0.1398 | 0.14013 | 0.14044 | 0.1 | 18.41
+Comm | 0.029736 | 0.047586 | 0.064077 | 7.3 | 6.25
+Output | 0.00039291 | 0.00053465 | 0.00063396 | 0.4 | 0.07
+Modify | 0.48838 | 0.49907 | 0.50959 | 1.4 | 65.58
+Other | | 0.02726 | | | 3.58
Nlocal: 1400 ave 1832 max 970 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@@ -276,21 +276,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
7800 1.4922447 5.6135845 6.7856627 0.066398531 7.2467615 33.879827 33.879827 33.879827 0.05766722 0.07643975 0.065088623
7900 1.5126099 5.5498409 6.7379149 0.060758513 7.1190044 32.749346 32.749346 32.749346 0.045401188 0.069519167 0.067355184
8000 1.498932 5.5307653 6.708096 0.0068958389 6.7481394 31.918601 31.918601 31.918601 0.004934357 -0.0067897493 0.022542909
-Loop time of 1.41333 on 4 procs for 1000 steps with 5600 atoms
+Loop time of 1.40621 on 4 procs for 1000 steps with 5600 atoms
-Performance: 305661.545 tau/day, 707.550 timesteps/s
-99.2% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 307209.818 tau/day, 711.134 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.057705 | 0.096282 | 0.13813 | 11.4 | 6.81
-Bond | 0.012531 | 0.01785 | 0.023392 | 3.7 | 1.26
-Neigh | 0.50189 | 0.5024 | 0.50294 | 0.1 | 35.55
-Comm | 0.058384 | 0.10518 | 0.14841 | 12.2 | 7.44
-Output | 0.00038195 | 0.00049835 | 0.0007689 | 0.7 | 0.04
-Modify | 0.62292 | 0.64876 | 0.67248 | 2.8 | 45.90
-Other | | 0.04236 | | | 3.00
+Pair | 0.057011 | 0.094542 | 0.13471 | 11.0 | 6.72
+Bond | 0.012043 | 0.017356 | 0.022935 | 3.8 | 1.23
+Neigh | 0.50655 | 0.50716 | 0.50781 | 0.1 | 36.07
+Comm | 0.060325 | 0.10627 | 0.14985 | 12.0 | 7.56
+Output | 0.0003705 | 0.00040978 | 0.00051475 | 0.3 | 0.03
+Modify | 0.60798 | 0.63453 | 0.65863 | 2.9 | 45.12
+Other | | 0.04594 | | | 3.27
Nlocal: 1400 ave 1820 max 1010 min
Histogram: 1 1 0 0 0 0 0 0 1 1
@@ -324,21 +324,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
8800 1.4272224 5.3956531 6.5166598 0.051937078 6.7855855 28.46133 31.918601 31.918601 0.038718856 0.054121272 0.062971108
8900 1.430201 5.3881483 6.5114945 0.042705385 6.728515 27.933053 31.918601 31.918601 0.053090216 0.033892798 0.04113314
9000 1.4147254 5.3571794 6.4683705 0.015474623 6.5454193 27.368213 31.918601 31.918601 0.018517547 0.023668345 0.0042379783
-Loop time of 1.40527 on 4 procs for 1000 steps with 5600 atoms
+Loop time of 1.3981 on 4 procs for 1000 steps with 5600 atoms
-Performance: 307413.312 tau/day, 711.605 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 308990.110 tau/day, 715.255 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.09198 | 0.15293 | 0.22726 | 14.1 | 10.88
-Bond | 0.01415 | 0.01816 | 0.022801 | 2.8 | 1.29
-Neigh | 0.40174 | 0.40202 | 0.40228 | 0.0 | 28.61
-Comm | 0.053445 | 0.13222 | 0.19624 | 16.1 | 9.41
-Output | 0.00037909 | 0.00046462 | 0.00065279 | 0.5 | 0.03
-Modify | 0.6409 | 0.65867 | 0.6806 | 2.2 | 46.87
-Other | | 0.04081 | | | 2.90
+Pair | 0.090644 | 0.15054 | 0.22186 | 13.5 | 10.77
+Bond | 0.013196 | 0.017756 | 0.022439 | 2.9 | 1.27
+Neigh | 0.40253 | 0.40269 | 0.40288 | 0.0 | 28.80
+Comm | 0.057128 | 0.13282 | 0.1979 | 15.4 | 9.50
+Output | 0.00036597 | 0.00040632 | 0.0004673 | 0.2 | 0.03
+Modify | 0.62613 | 0.65125 | 0.67228 | 2.1 | 46.58
+Other | | 0.04265 | | | 3.05
Nlocal: 1400 ave 1770 max 1095 min
Histogram: 1 1 0 0 0 0 1 0 0 1
@@ -372,21 +372,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
9800 1.4311568 5.268838 6.392935 0.056161789 6.637248 26.163729 30.513853 30.513853 0.071096045 0.048086199 0.049303122
9900 1.4437347 5.2369801 6.3709564 0.11335968 6.8497267 25.907207 30.214681 30.214681 0.1259046 0.10149135 0.11268308
10000 1.4627878 5.2272205 6.376162 0.082077049 6.7164073 25.746677 30.02746 30.02746 0.060839015 0.13885619 0.046535946
-Loop time of 1.41589 on 4 procs for 1000 steps with 5600 atoms
+Loop time of 1.38185 on 4 procs for 1000 steps with 5600 atoms
-Performance: 305107.630 tau/day, 706.268 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 312625.215 tau/day, 723.669 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.11437 | 0.17662 | 0.24699 | 12.6 | 12.47
-Bond | 0.014617 | 0.018159 | 0.022451 | 2.4 | 1.28
-Neigh | 0.40766 | 0.40784 | 0.40799 | 0.0 | 28.80
-Comm | 0.054544 | 0.12898 | 0.19363 | 15.6 | 9.11
-Output | 0.00037289 | 0.00046611 | 0.00066733 | 0.6 | 0.03
-Modify | 0.62801 | 0.64468 | 0.6664 | 2.1 | 45.53
-Other | | 0.03915 | | | 2.76
+Pair | 0.11291 | 0.17289 | 0.23942 | 12.0 | 12.51
+Bond | 0.013814 | 0.017709 | 0.022031 | 2.5 | 1.28
+Neigh | 0.40444 | 0.4048 | 0.40511 | 0.0 | 29.29
+Comm | 0.055045 | 0.12527 | 0.18875 | 14.9 | 9.07
+Output | 0.0003531 | 0.00038058 | 0.00045681 | 0.2 | 0.03
+Modify | 0.60769 | 0.62523 | 0.64283 | 1.7 | 45.25
+Other | | 0.03557 | | | 2.57
Nlocal: 1400 ave 1669 max 1139 min
Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -420,21 +420,21 @@ Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz
10800 1.4661732 5.1586918 6.3102923 0.084525247 6.6478976 25.272455 29.474391 30.02746 0.10699807 0.070825674 0.075751992
10900 1.4301511 5.1743273 6.2976344 0.014007746 6.3539547 25.356203 29.572064 30.02746 -0.015258276 -0.0047253148 0.06200683
11000 1.4346828 5.1625047 6.2893712 0.034027405 6.4273459 25.463687 29.697419 30.02746 0.041309225 0.014001823 0.046771165
-Loop time of 1.39005 on 4 procs for 1000 steps with 5600 atoms
+Loop time of 1.36647 on 4 procs for 1000 steps with 5600 atoms
-Performance: 310781.162 tau/day, 719.401 timesteps/s
+Performance: 316143.197 tau/day, 731.813 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.14204 | 0.19795 | 0.25554 | 10.2 | 14.24
-Bond | 0.015064 | 0.018318 | 0.021846 | 2.0 | 1.32
-Neigh | 0.37625 | 0.37681 | 0.37726 | 0.1 | 27.11
-Comm | 0.058424 | 0.11817 | 0.17563 | 13.6 | 8.50
-Output | 0.00036097 | 0.00047255 | 0.00073051 | 0.7 | 0.03
-Modify | 0.63824 | 0.64799 | 0.66001 | 1.1 | 46.62
-Other | | 0.03034 | | | 2.18
+Pair | 0.13847 | 0.19365 | 0.24916 | 9.9 | 14.17
+Bond | 0.014236 | 0.017841 | 0.02132 | 2.2 | 1.31
+Neigh | 0.37634 | 0.37662 | 0.37685 | 0.0 | 27.56
+Comm | 0.057297 | 0.11588 | 0.17429 | 13.5 | 8.48
+Output | 0.00035167 | 0.00037664 | 0.00044203 | 0.2 | 0.03
+Modify | 0.61282 | 0.62929 | 0.64128 | 1.4 | 46.05
+Other | | 0.03282 | | | 2.40
Nlocal: 1400 ave 1607 max 1199 min
Histogram: 1 0 1 0 0 0 0 1 0 1
diff --git a/examples/shear/log.15Feb16.shear.g++.1 b/examples/shear/log.15Feb16.shear.g++.1
deleted file mode 100644
index 4643b05bdd8faea435f100a426ab72d0551dad73..0000000000000000000000000000000000000000
--- a/examples/shear/log.15Feb16.shear.g++.1
+++ /dev/null
@@ -1,191 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 3d metal shear simulation
-
-units metal
-boundary s s p
-
-atom_style atomic
-lattice fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region box block 0 16.0 0 10.0 0 2.828427
-create_box 3 box
-Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
- 1 by 1 by 1 MPI processor grid
-
-lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
-Lattice spacing in x,y,z = 3.52 4.97803 4.97803
-create_atoms 1 box
-Created 1912 atoms
-
-pair_style eam
-pair_coeff * * Ni_u3.eam
-Reading potential file Ni_u3.eam with DATE: 2007-06-11
-
-neighbor 0.3 bin
-neigh_modify delay 5
-
-region lower block INF INF INF 0.9 INF INF
-region upper block INF INF 6.1 INF INF INF
-group lower region lower
-264 atoms in group lower
-group upper region upper
-264 atoms in group upper
-group boundary union lower upper
-528 atoms in group boundary
-group mobile subtract all boundary
-1384 atoms in group mobile
-
-set group lower type 2
- 264 settings made for type
-set group upper type 3
- 264 settings made for type
-
-# void
-
-#region void cylinder z 8 5 2.5 INF INF
-#delete_atoms region void
-
-# temp controllers
-
-compute new3d mobile temp
-compute new2d mobile temp/partial 0 1 1
-
-# equilibrate
-
-velocity mobile create 300.0 5812775 temp new3d
-fix 1 all nve
-fix 2 boundary setforce 0.0 0.0 0.0
-
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new3d
-
-thermo 25
-thermo_modify temp new3d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-timestep 0.001
-run 100
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 5 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 5.1
- ghost atom cutoff = 5.1
- binsize = 2.55 -> bins = 23 14 4
-Memory usage per processor = 2.88718 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
- 25 220.34459 -8272.5701 0 -8233.1798 5168.6655 19547.02
- 50 300 -8237.7876 0 -8184.1576 13741.264 19686.493
- 75 292.67269 -8229.8093 0 -8177.4891 14319.387 19744.946
- 100 300 -8245.8191 0 -8192.189 9034.8776 19778.592
-Loop time of 0.265527 on 1 procs for 100 steps with 1912 atoms
-
-Performance: 32.539 ns/day, 0.738 hours/ns, 376.610 timesteps/s
-100.2% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.25024 | 0.25024 | 0.25024 | 0.0 | 94.24
-Neigh | 0.0091426 | 0.0091426 | 0.0091426 | 0.0 | 3.44
-Comm | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.55
-Output | 5.3644e-05 | 5.3644e-05 | 5.3644e-05 | 0.0 | 0.02
-Modify | 0.0034783 | 0.0034783 | 0.0034783 | 0.0 | 1.31
-Other | | 0.001166 | | | 0.44
-
-Nlocal: 1912 ave 1912 max 1912 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 2122 ave 2122 max 2122 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 45975 ave 45975 max 45975 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 45975
-Ave neighs/atom = 24.0455
-Neighbor list builds = 4
-Dangerous builds = 0
-
-# shear
-
-velocity upper set 1.0 0 0
-velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
-
-unfix 3
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new2d
-
-#dump 1 all atom 100 dump.shear
-
-#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 2 pad 4
-
-#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 3 pad 4
-
-thermo 100
-thermo_modify temp new2d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-reset_timestep 0
-run 3000
-Memory usage per processor = 2.88909 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 298.53339 -8245.8191 0 -8210.2533 8056.2702 19786.12
- 100 300 -8260.7953 0 -8225.0549 3176.1215 19817.501
- 200 298.50746 -8257.8441 0 -8222.2815 1695.9804 19934.196
- 300 296.80999 -8250.2343 0 -8214.8739 -338.79329 20058.878
- 400 306.47135 -8245.2265 0 -8208.7151 9.7568356 20142.386
- 500 298.68843 -8240.244 0 -8204.6599 722.21355 20168.894
- 600 302.37622 -8230.4652 0 -8194.4417 4005.8413 20287.297
- 700 300 -8222.0223 0 -8186.2819 6766.8121 20413.543
- 800 303.21952 -8210.998 0 -8174.874 8149.6736 20518.069
- 900 297.74338 -8197.2403 0 -8161.7687 10760.713 20642.656
- 1000 300 -8180.7508 0 -8145.0104 14222.046 20768.465
- 1100 305.89822 -8166.6544 0 -8130.2113 18071.408 20883.281
- 1200 295.27459 -8152.0699 0 -8116.8924 21320.011 21009.09
- 1300 300 -8141.732 0 -8105.9916 22791.087 21123.905
- 1400 300 -8130.0647 0 -8094.3243 23517.708 21254.6
- 1500 300 -8125.4387 0 -8089.6983 21994.275 21364.53
- 1600 300 -8128.9533 0 -8093.2128 18321.801 21494.003
- 1700 300 -8151.4563 0 -8115.7159 11507 21608.819
- 1800 300 -8160.1502 0 -8124.4098 7544.7477 21732.185
- 1900 309.29943 -8153.7122 0 -8116.8639 8406.6165 21866.544
- 2000 307.15092 -8160.675 0 -8124.0826 5891.9485 21985.024
- 2100 308.54207 -8156.5601 0 -8119.802 4915.0348 22103.504
- 2200 300 -8157.4804 0 -8121.74 2411.006 22225.648
- 2300 300 -8162.7297 0 -8126.9893 -128.06955 22342.907
- 2400 300 -8166.1396 0 -8130.3991 -1504.3669 22467.494
- 2500 300 -8169.094 0 -8133.3536 -119.92093 22587.196
- 2600 304.76063 -8162.5898 0 -8126.2822 2245.7194 22722.776
- 2700 308.04872 -8167.1208 0 -8130.4215 77.123843 22842.478
- 2800 300 -8167.1381 0 -8131.3977 -2884.8582 22959.736
- 2900 308.65071 -8164.1796 0 -8127.4086 -7535.1379 23084.324
- 3000 302.42612 -8159.1684 0 -8123.139 -9971.2947 23197.918
-Loop time of 8.08013 on 1 procs for 3000 steps with 1912 atoms
-
-Performance: 32.079 ns/day, 0.748 hours/ns, 371.281 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 7.3947 | 7.3947 | 7.3947 | 0.0 | 91.52
-Neigh | 0.50351 | 0.50351 | 0.50351 | 0.0 | 6.23
-Comm | 0.046209 | 0.046209 | 0.046209 | 0.0 | 0.57
-Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.01
-Modify | 0.10414 | 0.10414 | 0.10414 | 0.0 | 1.29
-Other | | 0.03096 | | | 0.38
-
-Nlocal: 1912 ave 1912 max 1912 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 2104 ave 2104 max 2104 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 44986 ave 44986 max 44986 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 44986
-Ave neighs/atom = 23.5282
-Neighbor list builds = 221
-Dangerous builds = 0
-Total wall time: 0:00:08
diff --git a/examples/shear/log.15Feb16.shear.g++.4 b/examples/shear/log.15Feb16.shear.g++.4
deleted file mode 100644
index 5b1c5a49476319a579916fc76f322c0bfb1c5bbc..0000000000000000000000000000000000000000
--- a/examples/shear/log.15Feb16.shear.g++.4
+++ /dev/null
@@ -1,191 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 3d metal shear simulation
-
-units metal
-boundary s s p
-
-atom_style atomic
-lattice fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region box block 0 16.0 0 10.0 0 2.828427
-create_box 3 box
-Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
- 2 by 2 by 1 MPI processor grid
-
-lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
-Lattice spacing in x,y,z = 3.52 4.97803 4.97803
-create_atoms 1 box
-Created 1912 atoms
-
-pair_style eam
-pair_coeff * * Ni_u3.eam
-Reading potential file Ni_u3.eam with DATE: 2007-06-11
-
-neighbor 0.3 bin
-neigh_modify delay 5
-
-region lower block INF INF INF 0.9 INF INF
-region upper block INF INF 6.1 INF INF INF
-group lower region lower
-264 atoms in group lower
-group upper region upper
-264 atoms in group upper
-group boundary union lower upper
-528 atoms in group boundary
-group mobile subtract all boundary
-1384 atoms in group mobile
-
-set group lower type 2
- 264 settings made for type
-set group upper type 3
- 264 settings made for type
-
-# void
-
-#region void cylinder z 8 5 2.5 INF INF
-#delete_atoms region void
-
-# temp controllers
-
-compute new3d mobile temp
-compute new2d mobile temp/partial 0 1 1
-
-# equilibrate
-
-velocity mobile create 300.0 5812775 temp new3d
-fix 1 all nve
-fix 2 boundary setforce 0.0 0.0 0.0
-
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new3d
-
-thermo 25
-thermo_modify temp new3d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-timestep 0.001
-run 100
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 5 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 5.1
- ghost atom cutoff = 5.1
- binsize = 2.55 -> bins = 23 14 4
-Memory usage per processor = 2.78742 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
- 25 219.81848 -8272.1577 0 -8232.8615 5206.8057 19547.02
- 50 300 -8238.3413 0 -8184.7112 13308.809 19688.933
- 75 294.78636 -8232.2217 0 -8179.5237 13192.782 19748.176
- 100 300 -8248.1223 0 -8194.4923 7352.0246 19816.321
-Loop time of 0.0741301 on 4 procs for 100 steps with 1912 atoms
-
-Performance: 116.552 ns/day, 0.206 hours/ns, 1348.979 timesteps/s
-98.8% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.065906 | 0.066814 | 0.068289 | 0.3 | 90.13
-Neigh | 0.0022991 | 0.0023468 | 0.002413 | 0.1 | 3.17
-Comm | 0.0016782 | 0.0031904 | 0.0041595 | 1.7 | 4.30
-Output | 0.00010109 | 0.00011116 | 0.00013566 | 0.1 | 0.15
-Modify | 0.0009551 | 0.00096709 | 0.00098085 | 0.0 | 1.30
-Other | | 0.0007005 | | | 0.95
-
-Nlocal: 478 ave 490 max 466 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Nghost: 1036.25 ave 1046 max 1027 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-Neighs: 11488 ave 11948 max 11157 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-
-Total # of neighbors = 45952
-Ave neighs/atom = 24.0335
-Neighbor list builds = 4
-Dangerous builds = 0
-
-# shear
-
-velocity upper set 1.0 0 0
-velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
-
-unfix 3
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new2d
-
-#dump 1 all atom 100 dump.shear
-
-#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 2 pad 4
-
-#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 3 pad 4
-
-thermo 100
-thermo_modify temp new2d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-reset_timestep 0
-run 3000
-Memory usage per processor = 2.78742 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 302.4034 -8248.1223 0 -8212.0956 6393.6774 19845.81
- 100 291.62219 -8259.5645 0 -8224.8222 -1305.829 19874.353
- 200 293.37436 -8257.0158 0 -8222.0647 -803.21007 19965.105
- 300 305.94964 -8252.9337 0 -8216.4845 -1338.206 20062.042
- 400 309.97419 -8247.5911 0 -8210.6624 -1064.8166 20094.42
- 500 301.9509 -8239.3761 0 -8203.4033 794.43498 20172.617
- 600 302.22577 -8230.7201 0 -8194.7145 3984.6172 20265.23
- 700 296.33661 -8221.2208 0 -8185.9168 5407.761 20394.703
- 800 291.23709 -8207.8855 0 -8173.1891 10664.616 20510.74
- 900 297.90023 -8196.1342 0 -8160.6439 13966.21 20646.32
- 1000 301.54908 -8182.0178 0 -8146.0928 17938.624 20752.586
- 1100 309.01306 -8164.9485 0 -8128.1343 22821.748 20889.388
- 1200 301.9299 -8153.5108 0 -8117.5405 25613.387 21000.539
- 1300 300 -8143.4144 0 -8107.674 26662.495 21122.684
- 1400 300 -8136.3101 0 -8100.5697 26322.787 21254.6
- 1500 300 -8132.5702 0 -8096.8297 23577.661 21379.187
- 1600 300 -8129.9485 0 -8094.2081 20683.092 21497.667
- 1700 300 -8131.6622 0 -8095.9218 15384.841 21617.369
- 1800 300 -8149.3274 0 -8113.587 9702.6228 21738.292
- 1900 300 -8156.1594 0 -8120.419 9896.6056 21861.658
- 2000 300 -8162.0579 0 -8126.3174 8370.0255 21987.467
- 2100 300 -8164.32 0 -8128.5796 5207.4966 22105.947
- 2200 309.50383 -8171.5055 0 -8134.6328 263.16699 22234.198
- 2300 300 -8173.946 0 -8138.2056 -2861.1575 22346.571
- 2400 300 -8184.1165 0 -8148.3761 -6684.5831 22471.159
- 2500 308.09598 -8186.7631 0 -8150.0582 -8719.8136 22598.189
- 2600 293.95252 -8179.2012 0 -8144.1813 -8299.1668 22720.333
- 2700 300 -8173.1769 0 -8137.4365 -8570.4623 22831.485
- 2800 307.83907 -8172.8218 0 -8136.1475 -10364.571 22959.736
- 2900 299.48361 -8169.4289 0 -8133.75 -8567.3623 23079.438
- 3000 300 -8167.764 0 -8132.0236 -11479.844 23206.468
-Loop time of 2.29026 on 4 procs for 3000 steps with 1912 atoms
-
-Performance: 113.175 ns/day, 0.212 hours/ns, 1309.896 timesteps/s
-99.7% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 1.9595 | 2.0004 | 2.0443 | 2.1 | 87.34
-Neigh | 0.12535 | 0.13213 | 0.1389 | 1.4 | 5.77
-Comm | 0.055656 | 0.10778 | 0.15512 | 10.7 | 4.71
-Output | 0.00081396 | 0.0008868 | 0.0010929 | 0.4 | 0.04
-Modify | 0.028605 | 0.029578 | 0.03042 | 0.4 | 1.29
-Other | | 0.01951 | | | 0.85
-
-Nlocal: 478 ave 510 max 443 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-Nghost: 1018.25 ave 1064 max 972 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs: 11225.8 ave 12344 max 10134 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-
-Total # of neighbors = 44903
-Ave neighs/atom = 23.4848
-Neighbor list builds = 226
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/shear/log.15Feb16.shear.void.g++.1 b/examples/shear/log.15Feb16.shear.void.g++.1
deleted file mode 100644
index b8a32fb09c0f92b9f201d6a73b5f9ae9a28f9074..0000000000000000000000000000000000000000
--- a/examples/shear/log.15Feb16.shear.void.g++.1
+++ /dev/null
@@ -1,192 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 3d metal shear simulation
-
-units metal
-boundary s s p
-
-atom_style atomic
-lattice fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region box block 0 16.0 0 10.0 0 2.828427
-create_box 3 box
-Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
- 1 by 1 by 1 MPI processor grid
-
-lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
-Lattice spacing in x,y,z = 3.52 4.97803 4.97803
-create_atoms 1 box
-Created 1912 atoms
-
-pair_style eam
-pair_coeff * * Ni_u3.eam
-Reading potential file Ni_u3.eam with DATE: 2007-06-11
-
-neighbor 0.3 bin
-neigh_modify delay 5
-
-region lower block INF INF INF 0.9 INF INF
-region upper block INF INF 6.1 INF INF INF
-group lower region lower
-264 atoms in group lower
-group upper region upper
-264 atoms in group upper
-group boundary union lower upper
-528 atoms in group boundary
-group mobile subtract all boundary
-1384 atoms in group mobile
-
-set group lower type 2
- 264 settings made for type
-set group upper type 3
- 264 settings made for type
-
-# void
-
-region void cylinder z 8 3.535534 2.5 INF INF
-delete_atoms region void
-Deleted 204 atoms, new total = 1708
-
-# temp controllers
-
-compute new3d mobile temp
-compute new2d mobile temp/partial 0 1 1
-
-# equilibrate
-
-velocity mobile create 300.0 5812775 temp new3d
-fix 1 all nve
-fix 2 boundary setforce 0.0 0.0 0.0
-
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new3d
-
-thermo 25
-thermo_modify temp new3d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-timestep 0.001
-run 100
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 5 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 5.1
- ghost atom cutoff = 5.1
- binsize = 2.55 -> bins = 23 14 4
-Memory usage per processor = 2.86988 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02
- 25 222.66197 -7321.4403 0 -7287.5071 562.28854 19547.02
- 50 300 -7292.2273 0 -7246.508 7555.5059 19688.542
- 75 292.67603 -7286.2016 0 -7241.5984 6825.409 19746.217
- 100 300 -7297.4174 0 -7251.698 1627.2455 19775.648
-Loop time of 0.228758 on 1 procs for 100 steps with 1708 atoms
-
-Performance: 37.769 ns/day, 0.635 hours/ns, 437.143 timesteps/s
-99.7% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.21504 | 0.21504 | 0.21504 | 0.0 | 94.00
-Neigh | 0.0082476 | 0.0082476 | 0.0082476 | 0.0 | 3.61
-Comm | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.56
-Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.04
-Modify | 0.0031452 | 0.0031452 | 0.0031452 | 0.0 | 1.37
-Other | | 0.0009589 | | | 0.42
-
-Nlocal: 1708 ave 1708 max 1708 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 1898 ave 1898 max 1898 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 39444 ave 39444 max 39444 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 39444
-Ave neighs/atom = 23.0937
-Neighbor list builds = 4
-Dangerous builds = 0
-
-# shear
-
-velocity upper set 1.0 0 0
-velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
-
-unfix 3
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new2d
-
-#dump 1 all atom 100 dump.shear.void
-
-#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 2 pad 4
-
-#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 3 pad 4
-
-thermo 100
-thermo_modify temp new2d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-reset_timestep 0
-run 3000
-Memory usage per processor = 2.86988 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 296.81549 -7297.4174 0 -7267.2741 785.80272 19779.424
- 100 290.32156 -7309.73 0 -7280.2463 -5960.68 19838.822
- 200 290.76236 -7306.4805 0 -7276.952 -7418.7514 19927.076
- 300 293.25821 -7304.1086 0 -7274.3267 -11009.15 20043.748
- 400 293.84766 -7299.0985 0 -7269.2567 -7883.11 20105.777
- 500 291.74499 -7299.9751 0 -7270.3468 -5633.9534 20145.528
- 600 303.46664 -7291.5162 0 -7260.6975 -1009.8362 20277.444
- 700 300 -7287.9569 0 -7257.4903 -2204.427 20399.405
- 800 300 -7280.4222 0 -7249.9555 -2875.1442 20520.781
- 900 292.92463 -7272.7361 0 -7242.9881 -1776.2948 20641.435
- 1000 307.93499 -7265.1866 0 -7233.9141 -1238.1504 20758.693
- 1100 300.17079 -7260.1229 0 -7229.6389 -1842.3017 20889.388
- 1200 302.06128 -7255.9277 0 -7225.2517 -1888.5899 21012.754
- 1300 300 -7259.2664 0 -7228.7998 -3184.8863 21119.02
- 1400 300 -7265.444 0 -7234.9774 -6107.2621 21252.157
- 1500 308.79162 -7271.0073 0 -7239.6478 -6104.8023 21369.416
- 1600 300 -7275.2324 0 -7244.7658 -8516.6115 21500.11
- 1700 309.22602 -7278.5756 0 -7247.172 -13747.711 21618.59
- 1800 300 -7284.3068 0 -7253.8402 -14332.302 21728.52
- 1900 299.75827 -7283.413 0 -7252.9709 -14457.778 21854.329
- 2000 297.70312 -7274.9007 0 -7244.6674 -20473.262 21986.245
- 2100 304.09482 -7269.8328 0 -7238.9503 -19783.936 22101.061
- 2200 299.66443 -7269.2566 0 -7238.8241 -16596.846 22224.427
- 2300 299.27231 -7268.2781 0 -7237.8853 -15841.479 22345.35
- 2400 300.69324 -7259.5316 0 -7228.9946 -14593.472 22471.159
- 2500 297.44581 -7258.0006 0 -7227.7934 -17840.459 22589.639
- 2600 300 -7253.3731 0 -7222.9065 -18551.141 22719.112
- 2700 305.12651 -7253.1648 0 -7222.1775 -20324.426 22832.706
- 2800 294.14063 -7249.1464 0 -7219.2748 -17535.191 22960.958
- 2900 307.30441 -7249.4895 0 -7218.281 -17444.188 23079.438
- 3000 304.44871 -7244.9559 0 -7214.0374 -15836.731 23207.69
-Loop time of 6.93892 on 1 procs for 3000 steps with 1708 atoms
-
-Performance: 37.355 ns/day, 0.642 hours/ns, 432.344 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 6.3414 | 6.3414 | 6.3414 | 0.0 | 91.39
-Neigh | 0.43388 | 0.43388 | 0.43388 | 0.0 | 6.25
-Comm | 0.041184 | 0.041184 | 0.041184 | 0.0 | 0.59
-Output | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.01
-Modify | 0.093581 | 0.093581 | 0.093581 | 0.0 | 1.35
-Other | | 0.02807 | | | 0.40
-
-Nlocal: 1708 ave 1708 max 1708 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 1879 ave 1879 max 1879 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 38632 ave 38632 max 38632 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 38632
-Ave neighs/atom = 22.6183
-Neighbor list builds = 209
-Dangerous builds = 0
-Total wall time: 0:00:07
diff --git a/examples/shear/log.15Feb16.shear.void.g++.4 b/examples/shear/log.15Feb16.shear.void.g++.4
deleted file mode 100644
index dc9a7b430993b1023985bb9dc292ec84591db7e5..0000000000000000000000000000000000000000
--- a/examples/shear/log.15Feb16.shear.void.g++.4
+++ /dev/null
@@ -1,192 +0,0 @@
-LAMMPS (15 Feb 2016)
-# 3d metal shear simulation
-
-units metal
-boundary s s p
-
-atom_style atomic
-lattice fcc 3.52
-Lattice spacing in x,y,z = 3.52 3.52 3.52
-region box block 0 16.0 0 10.0 0 2.828427
-create_box 3 box
-Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
- 2 by 2 by 1 MPI processor grid
-
-lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
-Lattice spacing in x,y,z = 3.52 4.97803 4.97803
-create_atoms 1 box
-Created 1912 atoms
-
-pair_style eam
-pair_coeff * * Ni_u3.eam
-Reading potential file Ni_u3.eam with DATE: 2007-06-11
-
-neighbor 0.3 bin
-neigh_modify delay 5
-
-region lower block INF INF INF 0.9 INF INF
-region upper block INF INF 6.1 INF INF INF
-group lower region lower
-264 atoms in group lower
-group upper region upper
-264 atoms in group upper
-group boundary union lower upper
-528 atoms in group boundary
-group mobile subtract all boundary
-1384 atoms in group mobile
-
-set group lower type 2
- 264 settings made for type
-set group upper type 3
- 264 settings made for type
-
-# void
-
-region void cylinder z 8 3.535534 2.5 INF INF
-delete_atoms region void
-Deleted 204 atoms, new total = 1708
-
-# temp controllers
-
-compute new3d mobile temp
-compute new2d mobile temp/partial 0 1 1
-
-# equilibrate
-
-velocity mobile create 300.0 5812775 temp new3d
-fix 1 all nve
-fix 2 boundary setforce 0.0 0.0 0.0
-
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new3d
-
-thermo 25
-thermo_modify temp new3d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-timestep 0.001
-run 100
-Neighbor list info ...
- 1 neighbor list requests
- update every 1 steps, delay 5 steps, check yes
- max neighbors/atom: 2000, page size: 100000
- master list distance cutoff = 5.1
- ghost atom cutoff = 5.1
- binsize = 2.55 -> bins = 23 14 4
-Memory usage per processor = 2.7752 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02
- 25 220.57465 -7320.4003 0 -7286.7852 832.69858 19547.02
- 50 300 -7292.1121 0 -7246.3928 7101.9213 19686.075
- 75 295.2793 -7286.9013 0 -7241.9014 5282.1114 19746.39
- 100 300 -7301.0026 0 -7255.2833 -1939.7714 19790.975
-Loop time of 0.0633137 on 4 procs for 100 steps with 1708 atoms
-
-Performance: 136.463 ns/day, 0.176 hours/ns, 1579.436 timesteps/s
-98.7% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 0.056509 | 0.057388 | 0.058275 | 0.3 | 90.64
-Neigh | 0.001965 | 0.0020149 | 0.0020759 | 0.1 | 3.18
-Comm | 0.0013819 | 0.0022985 | 0.003196 | 1.6 | 3.63
-Output | 9.8705e-05 | 0.0001052 | 0.00012016 | 0.1 | 0.17
-Modify | 0.00085497 | 0.00087214 | 0.00089121 | 0.1 | 1.38
-Other | | 0.0006346 | | | 1.00
-
-Nlocal: 427 ave 437 max 419 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-Nghost: 780 ave 788 max 774 min
-Histogram: 1 1 0 0 0 1 0 0 0 1
-Neighs: 9859.75 ave 10248 max 9544 min
-Histogram: 1 0 1 0 0 1 0 0 0 1
-
-Total # of neighbors = 39439
-Ave neighs/atom = 23.0907
-Neighbor list builds = 4
-Dangerous builds = 0
-
-# shear
-
-velocity upper set 1.0 0 0
-velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
-
-unfix 3
-fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
-fix_modify 3 temp new2d
-
-#dump 1 all atom 100 dump.shear.void
-
-#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 2 pad 4
-
-#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
-#dump_modify 3 pad 4
-
-thermo 100
-thermo_modify temp new2d
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
-
-reset_timestep 0
-run 3000
-Memory usage per processor = 2.7752 Mbytes
-Step Temp E_pair E_mol TotEng Press Volume
- 0 299.05825 -7301.0026 0 -7270.6316 -2766.8643 19799.958
- 100 301.19116 -7308.1272 0 -7277.5397 -8905.8025 19851.046
- 200 296.34396 -7306.2167 0 -7276.1214 -9976.4707 19977.676
- 300 301.10727 -7303.6912 0 -7273.1122 -9863.5572 20024.08
- 400 303.06413 -7299.743 0 -7268.9652 -7947.839 20095.051
- 500 298.67442 -7297.287 0 -7266.955 -5764.8779 20168.374
- 600 296.13094 -7292.6877 0 -7262.614 -1786.0615 20265.23
- 700 305.86337 -7287.378 0 -7256.3159 -1049.7285 20413.77
- 800 297.25967 -7280.2104 0 -7250.0221 -1484.4549 20516.847
- 900 305.16151 -7272.5608 0 -7241.57 -808.36942 20629.22
- 1000 303.28807 -7264.3771 0 -7233.5765 -2139.5907 20763.579
- 1100 297.67659 -7258.2851 0 -7228.0544 -770.05741 20890.609
- 1200 309.60751 -7254.7626 0 -7223.3203 819.60099 20995.654
- 1300 300 -7251.8704 0 -7221.4038 -1919.6357 21121.462
- 1400 300 -7258.7732 0 -7228.3066 -5164.6854 21253.378
- 1500 304.51839 -7269.5164 0 -7238.5909 -8462.6306 21376.744
- 1600 302.30135 -7270.4656 0 -7239.7653 -10283.715 21489.117
- 1700 300 -7273.6082 0 -7243.1416 -11338.311 21616.147
- 1800 306.59272 -7269.4364 0 -7238.3003 -14218.514 21740.735
- 1900 306.24897 -7271.6064 0 -7240.5052 -19238.112 21854.329
- 2000 302.17783 -7267.1183 0 -7236.4305 -20204.467 21975.252
- 2100 308.30693 -7268.4528 0 -7237.1425 -25338.75 22097.397
- 2200 306.39487 -7266.6795 0 -7235.5635 -27066.965 22230.534
- 2300 300 -7262.1576 0 -7231.691 -24009.895 22351.457
- 2400 300 -7261.5352 0 -7231.0686 -20454.104 22478.487
- 2500 300.08812 -7260.6902 0 -7230.2146 -15315.132 22587.196
- 2600 296.32147 -7257.4049 0 -7227.3118 -13410.947 22722.776
- 2700 300 -7256.5862 0 -7226.1196 -15961.676 22830.263
- 2800 298.83111 -7256.171 0 -7225.8231 -20667.094 22960.958
- 2900 291.53879 -7248.9903 0 -7219.3829 -23968.563 23081.881
- 3000 293.96302 -7243.6435 0 -7213.79 -25021.209 23200.361
-Loop time of 1.9353 on 4 procs for 3000 steps with 1708 atoms
-
-Performance: 133.933 ns/day, 0.179 hours/ns, 1550.145 timesteps/s
-99.7% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section | min time | avg time | max time |%varavg| %total
----------------------------------------------------------------
-Pair | 1.6683 | 1.6925 | 1.736 | 2.0 | 87.46
-Neigh | 0.10491 | 0.10797 | 0.11187 | 0.8 | 5.58
-Comm | 0.041337 | 0.089808 | 0.11691 | 9.6 | 4.64
-Output | 0.00081921 | 0.00085014 | 0.00093603 | 0.2 | 0.04
-Modify | 0.025656 | 0.026361 | 0.027086 | 0.3 | 1.36
-Other | | 0.01777 | | | 0.92
-
-Nlocal: 427 ave 450 max 403 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-Nghost: 785 ave 843 max 722 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-Neighs: 9576.75 ave 10183 max 9094 min
-Histogram: 2 0 0 0 0 0 0 1 0 1
-
-Total # of neighbors = 38307
-Ave neighs/atom = 22.428
-Neighbor list builds = 215
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/shear/log.5Oct16.shear.g++.1 b/examples/shear/log.5Oct16.shear.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..2a9d4e4b93c9b13f93c715629261124d3e4fd1db
--- /dev/null
+++ b/examples/shear/log.5Oct16.shear.g++.1
@@ -0,0 +1,191 @@
+LAMMPS (5 Oct 2016)
+# 3d metal shear simulation
+
+units metal
+boundary s s p
+
+atom_style atomic
+lattice fcc 3.52
+Lattice spacing in x,y,z = 3.52 3.52 3.52
+region box block 0 16.0 0 10.0 0 2.828427
+create_box 3 box
+Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
+ 1 by 1 by 1 MPI processor grid
+
+lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
+Lattice spacing in x,y,z = 3.52 4.97803 4.97803
+create_atoms 1 box
+Created 1912 atoms
+
+pair_style eam
+pair_coeff * * Ni_u3.eam
+Reading potential file Ni_u3.eam with DATE: 2007-06-11
+
+neighbor 0.3 bin
+neigh_modify delay 5
+
+region lower block INF INF INF 0.9 INF INF
+region upper block INF INF 6.1 INF INF INF
+group lower region lower
+264 atoms in group lower
+group upper region upper
+264 atoms in group upper
+group boundary union lower upper
+528 atoms in group boundary
+group mobile subtract all boundary
+1384 atoms in group mobile
+
+set group lower type 2
+ 264 settings made for type
+set group upper type 3
+ 264 settings made for type
+
+# void
+
+#region void cylinder z 8 5 2.5 INF INF
+#delete_atoms region void
+
+# temp controllers
+
+compute new3d mobile temp
+compute new2d mobile temp/partial 0 1 1
+
+# equilibrate
+
+velocity mobile create 300.0 5812775 temp new3d
+fix 1 all nve
+fix 2 boundary setforce 0.0 0.0 0.0
+
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new3d
+
+thermo 25
+thermo_modify temp new3d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+timestep 0.001
+run 100
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 5.1
+ ghost atom cutoff = 5.1
+ binsize = 2.55 -> bins = 23 14 4
+Memory usage per processor = 2.88718 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
+ 25 220.34459 -8272.5701 0 -8233.1798 5168.6655 19547.02
+ 50 300 -8237.7876 0 -8184.1576 13741.264 19686.493
+ 75 292.67269 -8229.8093 0 -8177.4891 14319.387 19744.946
+ 100 300 -8245.8191 0 -8192.189 9034.8776 19778.592
+Loop time of 0.259133 on 1 procs for 100 steps with 1912 atoms
+
+Performance: 33.342 ns/day, 0.720 hours/ns, 385.902 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.2446 | 0.2446 | 0.2446 | 0.0 | 94.39
+Neigh | 0.0086329 | 0.0086329 | 0.0086329 | 0.0 | 3.33
+Comm | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.55
+Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02
+Modify | 0.0033374 | 0.0033374 | 0.0033374 | 0.0 | 1.29
+Other | | 0.001081 | | | 0.42
+
+Nlocal: 1912 ave 1912 max 1912 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 2122 ave 2122 max 2122 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 45975 ave 45975 max 45975 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 45975
+Ave neighs/atom = 24.0455
+Neighbor list builds = 4
+Dangerous builds = 0
+
+# shear
+
+velocity upper set 1.0 0 0
+velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
+
+unfix 3
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new2d
+
+#dump 1 all atom 100 dump.shear
+
+#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 2 pad 4
+
+#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 3 pad 4
+
+thermo 100
+thermo_modify temp new2d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+reset_timestep 0
+run 3000
+Memory usage per processor = 2.88909 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 298.42546 -8245.8191 0 -8210.2533 8056.2702 19786.12
+ 100 300 -8260.779 0 -8225.0257 3180.8817 19817.51
+ 200 298.49477 -8257.8274 0 -8222.2534 1700.0333 19934.216
+ 300 296.80877 -8250.217 0 -8214.8439 -335.0728 20058.906
+ 400 306.4648 -8245.2088 0 -8208.6849 12.980341 20142.437
+ 500 298.68513 -8240.2265 0 -8204.6298 724.74628 20168.921
+ 600 302.36747 -8230.4475 0 -8194.412 4008.1803 20287.313
+ 700 300 -8222.0049 0 -8186.2515 6769.0085 20413.548
+ 800 303.21455 -8210.9809 0 -8174.8444 8151.2853 20518.069
+ 900 297.73976 -8197.2227 0 -8161.7387 10762.493 20642.656
+ 1000 300 -8180.7322 0 -8144.9788 14223.501 20768.465
+ 1100 305.90212 -8166.6385 0 -8130.1817 18071.031 20883.281
+ 1200 295.28708 -8152.0566 0 -8116.865 21319.983 21009.09
+ 1300 300 -8141.735 0 -8105.9817 22789.953 21123.905
+ 1400 300 -8130.0945 0 -8094.3412 23506.161 21254.6
+ 1500 300 -8125.491 0 -8089.7376 21984.112 21364.53
+ 1600 300 -8129.0114 0 -8093.2581 18298.088 21494.003
+ 1700 300 -8151.5114 0 -8115.758 11476.041 21608.819
+ 1800 300 -8160.1734 0 -8124.42 7531.8995 21732.185
+ 1900 309.49207 -8153.8281 0 -8116.9435 8365.4734 21865.322
+ 2000 300 -8160.422 0 -8124.6687 5899.5578 21983.802
+ 2100 308.20427 -8156.5089 0 -8119.7778 4890.4919 22102.282
+ 2200 300 -8157.3295 0 -8121.5761 2430.2444 22223.205
+ 2300 300 -8162.8531 0 -8127.0998 -196.01631 22340.464
+ 2400 309.85806 -8165.8024 0 -8128.8741 -1402.5251 22463.83
+ 2500 300 -8168.8805 0 -8133.1271 -60.525408 22599.41
+ 2600 300 -8161.8771 0 -8126.1237 2356.1773 22720.333
+ 2700 300 -8165.9618 0 -8130.2084 239.23169 22841.256
+ 2800 306.61457 -8165.9986 0 -8129.457 -2360.5296 22954.851
+ 2900 305.42952 -8161.9351 0 -8125.5347 -6928.3135 23081.881
+ 3000 292.3109 -8156.8668 0 -8122.0298 -9481.3532 23197.918
+Loop time of 7.96699 on 1 procs for 3000 steps with 1912 atoms
+
+Performance: 32.534 ns/day, 0.738 hours/ns, 376.554 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 7.3036 | 7.3036 | 7.3036 | 0.0 | 91.67
+Neigh | 0.48164 | 0.48164 | 0.48164 | 0.0 | 6.05
+Comm | 0.045735 | 0.045735 | 0.045735 | 0.0 | 0.57
+Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.01
+Modify | 0.10228 | 0.10228 | 0.10228 | 0.0 | 1.28
+Other | | 0.03312 | | | 0.42
+
+Nlocal: 1912 ave 1912 max 1912 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 2095 ave 2095 max 2095 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 45027 ave 45027 max 45027 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 45027
+Ave neighs/atom = 23.5497
+Neighbor list builds = 222
+Dangerous builds = 0
+Total wall time: 0:00:08
diff --git a/examples/shear/log.5Oct16.shear.g++.4 b/examples/shear/log.5Oct16.shear.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..ac94b389188d03b90b85f376abbe0ae1df5c72f6
--- /dev/null
+++ b/examples/shear/log.5Oct16.shear.g++.4
@@ -0,0 +1,191 @@
+LAMMPS (5 Oct 2016)
+# 3d metal shear simulation
+
+units metal
+boundary s s p
+
+atom_style atomic
+lattice fcc 3.52
+Lattice spacing in x,y,z = 3.52 3.52 3.52
+region box block 0 16.0 0 10.0 0 2.828427
+create_box 3 box
+Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
+ 2 by 2 by 1 MPI processor grid
+
+lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
+Lattice spacing in x,y,z = 3.52 4.97803 4.97803
+create_atoms 1 box
+Created 1912 atoms
+
+pair_style eam
+pair_coeff * * Ni_u3.eam
+Reading potential file Ni_u3.eam with DATE: 2007-06-11
+
+neighbor 0.3 bin
+neigh_modify delay 5
+
+region lower block INF INF INF 0.9 INF INF
+region upper block INF INF 6.1 INF INF INF
+group lower region lower
+264 atoms in group lower
+group upper region upper
+264 atoms in group upper
+group boundary union lower upper
+528 atoms in group boundary
+group mobile subtract all boundary
+1384 atoms in group mobile
+
+set group lower type 2
+ 264 settings made for type
+set group upper type 3
+ 264 settings made for type
+
+# void
+
+#region void cylinder z 8 5 2.5 INF INF
+#delete_atoms region void
+
+# temp controllers
+
+compute new3d mobile temp
+compute new2d mobile temp/partial 0 1 1
+
+# equilibrate
+
+velocity mobile create 300.0 5812775 temp new3d
+fix 1 all nve
+fix 2 boundary setforce 0.0 0.0 0.0
+
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new3d
+
+thermo 25
+thermo_modify temp new3d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+timestep 0.001
+run 100
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 5.1
+ ghost atom cutoff = 5.1
+ binsize = 2.55 -> bins = 23 14 4
+Memory usage per processor = 2.78742 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
+ 25 219.81848 -8272.1577 0 -8232.8615 5206.8057 19547.02
+ 50 300 -8238.3413 0 -8184.7112 13308.809 19688.933
+ 75 294.78636 -8232.2217 0 -8179.5237 13192.782 19748.176
+ 100 300 -8248.1223 0 -8194.4923 7352.0246 19816.321
+Loop time of 0.0729427 on 4 procs for 100 steps with 1912 atoms
+
+Performance: 118.449 ns/day, 0.203 hours/ns, 1370.938 timesteps/s
+100.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.063756 | 0.065014 | 0.06712 | 0.5 | 89.13
+Neigh | 0.0021732 | 0.0022199 | 0.0022831 | 0.1 | 3.04
+Comm | 0.0017257 | 0.0039253 | 0.0052609 | 2.1 | 5.38
+Output | 8.7023e-05 | 9.3579e-05 | 0.00010633 | 0.1 | 0.13
+Modify | 0.00090957 | 0.00092477 | 0.00093555 | 0.0 | 1.27
+Other | | 0.0007653 | | | 1.05
+
+Nlocal: 478 ave 490 max 466 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Nghost: 1036.25 ave 1046 max 1027 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
+Neighs: 11488 ave 11948 max 11157 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+
+Total # of neighbors = 45952
+Ave neighs/atom = 24.0335
+Neighbor list builds = 4
+Dangerous builds = 0
+
+# shear
+
+velocity upper set 1.0 0 0
+velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
+
+unfix 3
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new2d
+
+#dump 1 all atom 100 dump.shear
+
+#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 2 pad 4
+
+#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 3 pad 4
+
+thermo 100
+thermo_modify temp new2d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+reset_timestep 0
+run 3000
+Memory usage per processor = 2.78742 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 302.29407 -8248.1223 0 -8212.0956 6393.6774 19845.81
+ 100 291.61298 -8259.5472 0 -8224.7933 -1300.9229 19874.36
+ 200 293.36405 -8256.9998 0 -8222.0373 -799.49219 19965.148
+ 300 305.94188 -8252.9181 0 -8216.4566 -1335.0012 20062.063
+ 400 309.95918 -8247.5756 0 -8210.6354 -1062.2448 20094.446
+ 500 301.94062 -8239.3596 0 -8203.375 797.08496 20172.635
+ 600 302.21507 -8230.7027 0 -8194.6854 3987.1988 20265.23
+ 700 296.32595 -8221.2036 0 -8185.8881 5409.7911 20394.703
+ 800 291.23487 -8207.8671 0 -8173.1583 10667.09 20510.74
+ 900 297.88948 -8196.1164 0 -8160.6146 13967.96 20646.32
+ 1000 301.54921 -8182.0007 0 -8146.0627 17939.885 20752.586
+ 1100 308.95153 -8164.9247 0 -8128.1046 22823.971 20889.388
+ 1200 301.95399 -8153.476 0 -8117.4898 25618.698 21000.539
+ 1300 300 -8143.3818 0 -8107.6284 26668.263 21122.684
+ 1400 300 -8136.2928 0 -8100.5395 26328.325 21252.157
+ 1500 300 -8132.5465 0 -8096.7931 23584.447 21379.187
+ 1600 300 -8129.9298 0 -8094.1764 20684.486 21497.667
+ 1700 300 -8131.655 0 -8095.9016 15384.272 21617.369
+ 1800 300 -8149.3135 0 -8113.5601 9698.7054 21738.292
+ 1900 300 -8156.1776 0 -8120.4243 9887.2669 21861.658
+ 2000 300 -8161.9857 0 -8126.2324 8382.4517 21988.688
+ 2100 300 -8163.9644 0 -8128.211 5288.1872 22107.168
+ 2200 309.9432 -8171.1806 0 -8134.2422 331.97612 22234.198
+ 2300 300 -8173.679 0 -8137.9256 -2756.1784 22346.571
+ 2400 300 -8183.2429 0 -8147.4895 -6494.1612 22472.38
+ 2500 309.13407 -8186.7918 0 -8149.9499 -8827.4368 22599.41
+ 2600 299.71761 -8177.7445 0 -8142.0248 -7906.1647 22721.555
+ 2700 300 -8174.4672 0 -8138.7138 -8920.5441 22832.706
+ 2800 306.09492 -8173.4147 0 -8136.935 -10981.226 22960.958
+ 2900 303.27397 -8168.2141 0 -8132.0706 -8905.5017 23078.216
+ 3000 301.48023 -8165.8151 0 -8129.8854 -10668.385 23201.582
+Loop time of 2.25377 on 4 procs for 3000 steps with 1912 atoms
+
+Performance: 115.007 ns/day, 0.209 hours/ns, 1331.105 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.8854 | 1.9462 | 2.0017 | 3.0 | 86.35
+Neigh | 0.11869 | 0.12531 | 0.13086 | 1.2 | 5.56
+Comm | 0.0676 | 0.13095 | 0.19879 | 13.0 | 5.81
+Output | 0.0006516 | 0.00068212 | 0.00076056 | 0.2 | 0.03
+Modify | 0.028034 | 0.028804 | 0.029825 | 0.5 | 1.28
+Other | | 0.02182 | | | 0.97
+
+Nlocal: 478 ave 509 max 446 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost: 1009.5 ave 1054 max 963 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs: 11210.5 ave 12215 max 10197 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+
+Total # of neighbors = 44842
+Ave neighs/atom = 23.4529
+Neighbor list builds = 225
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/shear/log.5Oct16.shear.void.g++.1 b/examples/shear/log.5Oct16.shear.void.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..2eb48c76d8da2312149bf6761d1967521c9f10fa
--- /dev/null
+++ b/examples/shear/log.5Oct16.shear.void.g++.1
@@ -0,0 +1,192 @@
+LAMMPS (5 Oct 2016)
+# 3d metal shear simulation
+
+units metal
+boundary s s p
+
+atom_style atomic
+lattice fcc 3.52
+Lattice spacing in x,y,z = 3.52 3.52 3.52
+region box block 0 16.0 0 10.0 0 2.828427
+create_box 3 box
+Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
+ 1 by 1 by 1 MPI processor grid
+
+lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
+Lattice spacing in x,y,z = 3.52 4.97803 4.97803
+create_atoms 1 box
+Created 1912 atoms
+
+pair_style eam
+pair_coeff * * Ni_u3.eam
+Reading potential file Ni_u3.eam with DATE: 2007-06-11
+
+neighbor 0.3 bin
+neigh_modify delay 5
+
+region lower block INF INF INF 0.9 INF INF
+region upper block INF INF 6.1 INF INF INF
+group lower region lower
+264 atoms in group lower
+group upper region upper
+264 atoms in group upper
+group boundary union lower upper
+528 atoms in group boundary
+group mobile subtract all boundary
+1384 atoms in group mobile
+
+set group lower type 2
+ 264 settings made for type
+set group upper type 3
+ 264 settings made for type
+
+# void
+
+region void cylinder z 8 3.535534 2.5 INF INF
+delete_atoms region void
+Deleted 204 atoms, new total = 1708
+
+# temp controllers
+
+compute new3d mobile temp
+compute new2d mobile temp/partial 0 1 1
+
+# equilibrate
+
+velocity mobile create 300.0 5812775 temp new3d
+fix 1 all nve
+fix 2 boundary setforce 0.0 0.0 0.0
+
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new3d
+
+thermo 25
+thermo_modify temp new3d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+timestep 0.001
+run 100
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 5.1
+ ghost atom cutoff = 5.1
+ binsize = 2.55 -> bins = 23 14 4
+Memory usage per processor = 2.86988 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02
+ 25 222.66197 -7321.4403 0 -7287.5071 562.28854 19547.02
+ 50 300 -7292.2273 0 -7246.508 7555.5059 19688.542
+ 75 292.67603 -7286.2016 0 -7241.5984 6825.409 19746.217
+ 100 300 -7297.4174 0 -7251.698 1627.2455 19775.648
+Loop time of 0.228115 on 1 procs for 100 steps with 1708 atoms
+
+Performance: 37.876 ns/day, 0.634 hours/ns, 438.375 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.21523 | 0.21523 | 0.21523 | 0.0 | 94.35
+Neigh | 0.0075827 | 0.0075827 | 0.0075827 | 0.0 | 3.32
+Comm | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.55
+Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02
+Modify | 0.0030229 | 0.0030229 | 0.0030229 | 0.0 | 1.33
+Other | | 0.0009584 | | | 0.42
+
+Nlocal: 1708 ave 1708 max 1708 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 1898 ave 1898 max 1898 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 39444 ave 39444 max 39444 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 39444
+Ave neighs/atom = 23.0937
+Neighbor list builds = 4
+Dangerous builds = 0
+
+# shear
+
+velocity upper set 1.0 0 0
+velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
+
+unfix 3
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new2d
+
+#dump 1 all atom 100 dump.shear.void
+
+#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 2 pad 4
+
+#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 3 pad 4
+
+thermo 100
+thermo_modify temp new2d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+reset_timestep 0
+run 3000
+Memory usage per processor = 2.86988 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 296.68961 -7297.4174 0 -7267.2741 785.80272 19779.424
+ 100 290.29095 -7309.7136 0 -7280.2205 -5956.8739 19838.833
+ 200 290.7321 -7306.4656 0 -7276.9277 -7416.8075 19927.094
+ 300 293.23139 -7304.0943 0 -7274.3024 -11007.913 20043.774
+ 400 293.81383 -7299.0837 0 -7269.2327 -7881.9544 20105.809
+ 500 291.74006 -7299.9579 0 -7270.3176 -5632.3029 20145.528
+ 600 303.46178 -7291.4986 0 -7260.6673 -1007.7166 20277.444
+ 700 300 -7287.94 0 -7257.4605 -2202.5895 20399.422
+ 800 300 -7280.4057 0 -7249.9261 -2873.4512 20520.809
+ 900 292.91304 -7272.7185 0 -7242.959 -1775.2103 20641.435
+ 1000 307.95389 -7265.1734 0 -7233.8857 -1238.3887 20758.693
+ 1100 300.18687 -7260.1143 0 -7229.6158 -1847.3847 20889.388
+ 1200 302.0476 -7255.9161 0 -7225.2285 -1891.5186 21012.754
+ 1300 300 -7259.2628 0 -7228.7833 -3188.9692 21119.02
+ 1400 300 -7265.4307 0 -7234.9511 -6111.2082 21252.157
+ 1500 308.76375 -7271.0052 0 -7239.6352 -6108.8951 21369.416
+ 1600 300 -7275.2316 0 -7244.7521 -8524.4552 21500.11
+ 1700 309.2379 -7278.5657 0 -7247.1476 -13756.27 21618.59
+ 1800 300 -7284.3098 0 -7253.8303 -14336.393 21728.52
+ 1900 299.68683 -7283.3891 0 -7252.9413 -14440.43 21854.329
+ 2000 297.67313 -7274.874 0 -7244.6309 -20446.625 21986.245
+ 2100 304.15363 -7269.8329 0 -7238.9314 -19764.677 22101.061
+ 2200 299.81061 -7269.2652 0 -7238.8049 -16585.297 22224.427
+ 2300 299.34921 -7268.2843 0 -7237.8709 -15838.717 22345.35
+ 2400 300.9448 -7259.5402 0 -7228.9646 -14597.506 22471.159
+ 2500 297.43667 -7257.9882 0 -7227.7691 -17830.252 22589.639
+ 2600 300 -7253.3202 0 -7222.8407 -18528.376 22717.89
+ 2700 304.89923 -7253.0865 0 -7222.1092 -20198.406 22831.485
+ 2800 293.40764 -7248.9658 0 -7219.156 -17298.989 22959.736
+ 2900 306.87934 -7249.3942 0 -7218.2158 -17152.689 23078.216
+ 3000 308.14535 -7244.6151 0 -7213.308 -15383.029 23210.132
+Loop time of 6.91463 on 1 procs for 3000 steps with 1708 atoms
+
+Performance: 37.486 ns/day, 0.640 hours/ns, 433.863 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 6.3607 | 6.3607 | 6.3607 | 0.0 | 91.99
+Neigh | 0.39249 | 0.39249 | 0.39249 | 0.0 | 5.68
+Comm | 0.040066 | 0.040066 | 0.040066 | 0.0 | 0.58
+Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.01
+Modify | 0.092056 | 0.092056 | 0.092056 | 0.0 | 1.33
+Other | | 0.02877 | | | 0.42
+
+Nlocal: 1708 ave 1708 max 1708 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 1875 ave 1875 max 1875 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 38660 ave 38660 max 38660 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 38660
+Ave neighs/atom = 22.6347
+Neighbor list builds = 209
+Dangerous builds = 0
+Total wall time: 0:00:07
diff --git a/examples/shear/log.5Oct16.shear.void.g++.4 b/examples/shear/log.5Oct16.shear.void.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..89c88d2ecf2bae491d56ec0a19368bc9382ebf96
--- /dev/null
+++ b/examples/shear/log.5Oct16.shear.void.g++.4
@@ -0,0 +1,192 @@
+LAMMPS (5 Oct 2016)
+# 3d metal shear simulation
+
+units metal
+boundary s s p
+
+atom_style atomic
+lattice fcc 3.52
+Lattice spacing in x,y,z = 3.52 3.52 3.52
+region box block 0 16.0 0 10.0 0 2.828427
+create_box 3 box
+Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
+ 2 by 2 by 1 MPI processor grid
+
+lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
+Lattice spacing in x,y,z = 3.52 4.97803 4.97803
+create_atoms 1 box
+Created 1912 atoms
+
+pair_style eam
+pair_coeff * * Ni_u3.eam
+Reading potential file Ni_u3.eam with DATE: 2007-06-11
+
+neighbor 0.3 bin
+neigh_modify delay 5
+
+region lower block INF INF INF 0.9 INF INF
+region upper block INF INF 6.1 INF INF INF
+group lower region lower
+264 atoms in group lower
+group upper region upper
+264 atoms in group upper
+group boundary union lower upper
+528 atoms in group boundary
+group mobile subtract all boundary
+1384 atoms in group mobile
+
+set group lower type 2
+ 264 settings made for type
+set group upper type 3
+ 264 settings made for type
+
+# void
+
+region void cylinder z 8 3.535534 2.5 INF INF
+delete_atoms region void
+Deleted 204 atoms, new total = 1708
+
+# temp controllers
+
+compute new3d mobile temp
+compute new2d mobile temp/partial 0 1 1
+
+# equilibrate
+
+velocity mobile create 300.0 5812775 temp new3d
+fix 1 all nve
+fix 2 boundary setforce 0.0 0.0 0.0
+
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new3d
+
+thermo 25
+thermo_modify temp new3d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+timestep 0.001
+run 100
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 5.1
+ ghost atom cutoff = 5.1
+ binsize = 2.55 -> bins = 23 14 4
+Memory usage per processor = 2.7752 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02
+ 25 220.57465 -7320.4003 0 -7286.7852 832.69858 19547.02
+ 50 300 -7292.1121 0 -7246.3928 7101.9213 19686.075
+ 75 295.2793 -7286.9013 0 -7241.9014 5282.1114 19746.39
+ 100 300 -7301.0026 0 -7255.2833 -1939.7714 19790.975
+Loop time of 0.0665765 on 4 procs for 100 steps with 1708 atoms
+
+Performance: 129.776 ns/day, 0.185 hours/ns, 1502.032 timesteps/s
+98.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.056678 | 0.05843 | 0.061234 | 0.7 | 87.76
+Neigh | 0.001873 | 0.0019386 | 0.0019932 | 0.1 | 2.91
+Comm | 0.0016048 | 0.0044546 | 0.0062997 | 2.6 | 6.69
+Output | 8.2016e-05 | 8.6188e-05 | 9.6321e-05 | 0.1 | 0.13
+Modify | 0.0008502 | 0.00086212 | 0.00087571 | 0.0 | 1.29
+Other | | 0.0008054 | | | 1.21
+
+Nlocal: 427 ave 437 max 419 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Nghost: 780 ave 788 max 774 min
+Histogram: 1 1 0 0 0 1 0 0 0 1
+Neighs: 9859.75 ave 10248 max 9544 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+
+Total # of neighbors = 39439
+Ave neighs/atom = 23.0907
+Neighbor list builds = 4
+Dangerous builds = 0
+
+# shear
+
+velocity upper set 1.0 0 0
+velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
+
+unfix 3
+fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
+fix_modify 3 temp new2d
+
+#dump 1 all atom 100 dump.shear.void
+
+#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 2 pad 4
+
+#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
+#dump_modify 3 pad 4
+
+thermo 100
+thermo_modify temp new2d
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
+
+reset_timestep 0
+run 3000
+Memory usage per processor = 2.7752 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume
+ 0 298.93143 -7301.0026 0 -7270.6316 -2766.8643 19799.958
+ 100 301.13545 -7308.1131 0 -7277.5182 -8902.3332 19851.054
+ 200 296.29577 -7306.2042 0 -7276.101 -9974.9354 19977.713
+ 300 301.05914 -7303.6788 0 -7273.0916 -9862.4944 20024.1
+ 400 303.0153 -7299.731 0 -7268.9451 -7947.0168 20095.075
+ 500 298.65447 -7297.2717 0 -7266.9288 -5763.5283 20168.398
+ 600 296.11526 -7292.6719 0 -7262.5871 -1784.5157 20265.23
+ 700 305.84406 -7287.3611 0 -7256.2878 -1047.7333 20413.775
+ 800 297.24737 -7280.1938 0 -7249.9939 -1482.5729 20516.847
+ 900 305.15166 -7272.5442 0 -7241.5412 -806.41836 20629.22
+ 1000 303.27519 -7264.3603 0 -7233.548 -2138.7382 20763.579
+ 1100 297.64923 -7258.2644 0 -7228.0237 -768.39318 20890.609
+ 1200 309.57038 -7254.7251 0 -7223.2732 826.2357 20995.654
+ 1300 300 -7251.8391 0 -7221.3595 -1913.381 21121.462
+ 1400 300 -7258.6892 0 -7228.2096 -5149.1767 21253.378
+ 1500 304.55119 -7269.4714 0 -7238.5294 -8459.0382 21376.744
+ 1600 302.21492 -7270.4103 0 -7239.7057 -10281.182 21489.117
+ 1700 300 -7273.5589 0 -7243.0794 -11327.559 21616.147
+ 1800 306.43021 -7269.3385 0 -7238.2057 -14197.412 21741.956
+ 1900 306.23041 -7271.5332 0 -7240.4207 -19223.302 21854.329
+ 2000 302.23263 -7267.091 0 -7236.3847 -20191.798 21975.252
+ 2100 308.71627 -7268.4269 0 -7237.0618 -25282.39 22097.397
+ 2200 306.77342 -7266.6664 0 -7235.4987 -27060.48 22230.534
+ 2300 300 -7262.0978 0 -7231.6182 -24060.909 22351.457
+ 2400 300 -7261.4125 0 -7230.9329 -20517.199 22462.608
+ 2500 300.21813 -7260.6381 0 -7230.1364 -15407.463 22589.639
+ 2600 296.24006 -7257.2142 0 -7227.1167 -13436.36 22711.783
+ 2700 300 -7256.4647 0 -7225.9852 -15922.92 22830.263
+ 2800 298.94765 -7255.6331 0 -7225.2605 -20555.015 22959.736
+ 2900 294.98551 -7249.0201 0 -7219.05 -23986.374 23079.438
+ 3000 291.21483 -7244.1837 0 -7214.5967 -25356.925 23197.918
+Loop time of 1.88696 on 4 procs for 3000 steps with 1708 atoms
+
+Performance: 137.364 ns/day, 0.175 hours/ns, 1589.856 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.608 | 1.6534 | 1.6897 | 2.3 | 87.62
+Neigh | 0.099209 | 0.10261 | 0.10744 | 0.9 | 5.44
+Comm | 0.044314 | 0.086752 | 0.13601 | 11.1 | 4.60
+Output | 0.00059652 | 0.00062531 | 0.00070548 | 0.2 | 0.03
+Modify | 0.024703 | 0.025439 | 0.026699 | 0.5 | 1.35
+Other | | 0.01814 | | | 0.96
+
+Nlocal: 427 ave 450 max 403 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost: 785.25 ave 844 max 723 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs: 9581.25 ave 10185 max 9102 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+
+Total # of neighbors = 38325
+Ave neighs/atom = 22.4385
+Neighbor list builds = 215
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/snap/log.15Feb16.snap.g++.1 b/examples/snap/log.5Oct16.snap.g++.1
similarity index 85%
rename from examples/snap/log.15Feb16.snap.g++.1
rename to examples/snap/log.5Oct16.snap.g++.1
index 82f86edea23782440b30aa0337e36d8c35235be9..647ffac8b4326efa8ce7f6fca6b4ee9e577d32f5 100644
--- a/examples/snap/log.15Feb16.snap.g++.1
+++ b/examples/snap/log.5Oct16.snap.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Demonstrate SNAP Ta potential
# Initialize simulation
@@ -48,9 +48,10 @@ variable zblz equal 73
# Specify hybrid with SNAP, ZBL
-pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
-pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
-pair_style hybrid/overlay zbl 4 4.8 snap
+pair_style hybrid/overlay snap zbl ${zblcutinner} ${zblcutouter}
+pair_style hybrid/overlay snap zbl 4 ${zblcutouter}
+pair_style hybrid/overlay snap zbl 4 4.8
+
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff 1 1 zbl 73 ${zblz}
pair_coeff 1 1 zbl 73 73
@@ -103,20 +104,20 @@ Step Temp E_pair E_mol TotEng Press
80 124.04276 -11.829003 0 -11.813094 1537.703
90 97.37622 -11.825582 0 -11.813094 1734.9662
100 75.007873 -11.822714 0 -11.813094 1930.8005
-Loop time of 3.58062 on 1 procs for 100 steps with 128 atoms
+Loop time of 3.43062 on 1 procs for 100 steps with 128 atoms
-Performance: 1.206 ns/day, 19.892 hours/ns, 27.928 timesteps/s
+Performance: 1.259 ns/day, 19.059 hours/ns, 29.149 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 3.5795 | 3.5795 | 3.5795 | 0.0 | 99.97
+Pair | 3.4295 | 3.4295 | 3.4295 | 0.0 | 99.97
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.01
-Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00
-Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01
-Other | | 0.0003033 | | | 0.01
+Comm | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.01
+Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.00
+Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01
+Other | | 0.0002978 | | | 0.01
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/snap/log.15Feb16.snap.g++.4 b/examples/snap/log.5Oct16.snap.g++.4
similarity index 85%
rename from examples/snap/log.15Feb16.snap.g++.4
rename to examples/snap/log.5Oct16.snap.g++.4
index 65b3be1eddaf778f8adec71842560787cfb15d69..19d64c557c33538c702da0ddfb4fa1b30c336f8e 100644
--- a/examples/snap/log.15Feb16.snap.g++.4
+++ b/examples/snap/log.5Oct16.snap.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Demonstrate SNAP Ta potential
# Initialize simulation
@@ -48,9 +48,10 @@ variable zblz equal 73
# Specify hybrid with SNAP, ZBL
-pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
-pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
-pair_style hybrid/overlay zbl 4 4.8 snap
+pair_style hybrid/overlay snap zbl ${zblcutinner} ${zblcutouter}
+pair_style hybrid/overlay snap zbl 4 ${zblcutouter}
+pair_style hybrid/overlay snap zbl 4 4.8
+
pair_coeff 1 1 zbl ${zblz} ${zblz}
pair_coeff 1 1 zbl 73 ${zblz}
pair_coeff 1 1 zbl 73 73
@@ -103,20 +104,20 @@ Step Temp E_pair E_mol TotEng Press
80 121.80051 -11.828715 0 -11.813094 1627.6911
90 95.262635 -11.825311 0 -11.813094 1812.9327
100 73.194645 -11.822481 0 -11.813094 1995.2199
-Loop time of 0.899437 on 4 procs for 100 steps with 128 atoms
+Loop time of 0.89193 on 4 procs for 100 steps with 128 atoms
-Performance: 4.803 ns/day, 4.997 hours/ns, 111.181 timesteps/s
+Performance: 4.843 ns/day, 4.955 hours/ns, 112.116 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.87007 | 0.88069 | 0.8961 | 1.0 | 97.92
+Pair | 0.84444 | 0.86772 | 0.88108 | 1.6 | 97.29
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0022893 | 0.017643 | 0.02821 | 7.2 | 1.96
-Output | 0.00027275 | 0.00029993 | 0.00037384 | 0.2 | 0.03
-Modify | 9.203e-05 | 0.00010943 | 0.0001235 | 0.1 | 0.01
-Other | | 0.0006917 | | | 0.08
+Comm | 0.009577 | 0.023049 | 0.046417 | 9.8 | 2.58
+Output | 0.00024009 | 0.00026137 | 0.00027895 | 0.1 | 0.03
+Modify | 8.2493e-05 | 9.352e-05 | 0.00010061 | 0.1 | 0.01
+Other | | 0.0008071 | | | 0.09
Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/srd/log.15Feb16.srd.mixture.g++.1 b/examples/srd/log.5Oct16.srd.mixture.g++.1
similarity index 92%
rename from examples/srd/log.15Feb16.srd.mixture.g++.1
rename to examples/srd/log.5Oct16.srd.mixture.g++.1
index bff83e4a9c0e1520e13f1ab708b4741d1eb1ddf0..d7c9fe5bab549771b2ca826aa184f6ad2f30049f 100644
--- a/examples/srd/log.15Feb16.srd.mixture.g++.1
+++ b/examples/srd/log.5Oct16.srd.mixture.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d SRD test: big + small particles
units lj
@@ -50,20 +50,20 @@ Memory usage per processor = 3.60175 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -0.54272 0 0.88288 -0.041088
1000 1.8791467 -0.97185784 0 0.8884974 0.61487656
-Loop time of 0.0150781 on 1 procs for 1000 steps with 100 atoms
+Loop time of 0.0151019 on 1 procs for 1000 steps with 100 atoms
-Performance: 28650885.930 tau/day, 66321.495 timesteps/s
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 28605653.879 tau/day, 66216.791 timesteps/s
+105.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0081143 | 0.0081143 | 0.0081143 | 0.0 | 53.82
-Neigh | 0.0028751 | 0.0028751 | 0.0028751 | 0.0 | 19.07
-Comm | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 9.70
-Output | 7.1526e-06 | 7.1526e-06 | 7.1526e-06 | 0.0 | 0.05
-Modify | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 11.39
-Other | | 0.000901 | | | 5.98
+Pair | 0.0079689 | 0.0079689 | 0.0079689 | 0.0 | 52.77
+Neigh | 0.0030537 | 0.0030537 | 0.0030537 | 0.0 | 20.22
+Comm | 0.001416 | 0.001416 | 0.001416 | 0.0 | 9.38
+Output | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.04
+Modify | 0.001749 | 0.001749 | 0.001749 | 0.0 | 11.58
+Other | | 0.0009084 | | | 6.01
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -115,7 +115,7 @@ Neighbor list info ...
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 2
-WARNING: Delete_atoms cutoff > minimum neighbor cutoff (../delete_atoms.cpp:277)
+WARNING: Delete_atoms cutoff > minimum neighbor cutoff (../delete_atoms.cpp:278)
Deleted 6700 atoms, new total = 14716
# SRD run
@@ -151,7 +151,7 @@ variable ebig equal etotal*atoms/count(big)
thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
thermo_modify temp tbig
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
thermo 100
#dump 1 all atom 250 dump.srd.mixture
@@ -185,7 +185,7 @@ Neighbor list info ...
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 2
Memory usage per processor = 14.7783 Mbytes
-Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2[10]
+Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487656 0 0 0 0 0 0 0 0 0
100 1.1596877 3969 0.00179671 -0.88368701 0.26440385 0.85824547 7578 83 83 0 14 12996 3000 1.0041859 0
200 1.2193132 3969 0.0018345215 -0.93715187 0.26996819 0.70474845 7511 90 90 0 53 12996 3022 1.0188815 0
@@ -237,20 +237,20 @@ Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2
4800 1.2169028 3969 0.0010831546 -1.0453368 0.15939704 0.42728069 7444 80 80 0 1560 12996 2997 1.0300677 0
4900 0.90968786 3969 -0.0010022199 -1.0480777 -0.14748667 0.37681568 7563 88 88 0 1592 12996 2997 1.0257714 0
5000 1.0856525 3969 0.0001301746 -1.0556395 0.019156494 0.55496941 7439 78 78 0 1633 12996 3008 1.0343075 0
-Loop time of 3.01867 on 1 procs for 5000 steps with 14716 atoms
+Loop time of 2.9124 on 1 procs for 5000 steps with 14716 atoms
-Performance: 143109.526 tau/day, 1656.360 timesteps/s
+Performance: 148331.176 tau/day, 1716.796 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.044753 | 0.044753 | 0.044753 | 0.0 | 1.48
-Neigh | 0.006125 | 0.006125 | 0.006125 | 0.0 | 0.20
-Comm | 0.028884 | 0.028884 | 0.028884 | 0.0 | 0.96
-Output | 0.002805 | 0.002805 | 0.002805 | 0.0 | 0.09
-Modify | 2.9085 | 2.9085 | 2.9085 | 0.0 | 96.35
-Other | | 0.02758 | | | 0.91
+Pair | 0.041905 | 0.041905 | 0.041905 | 0.0 | 1.44
+Neigh | 0.0063758 | 0.0063758 | 0.0063758 | 0.0 | 0.22
+Comm | 0.027464 | 0.027464 | 0.027464 | 0.0 | 0.94
+Output | 0.0026662 | 0.0026662 | 0.0026662 | 0.0 | 0.09
+Modify | 2.7808 | 2.7808 | 2.7808 | 0.0 | 95.48
+Other | | 0.0532 | | | 1.83
Nlocal: 14716 ave 14716 max 14716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/srd/log.15Feb16.srd.mixture.g++.4 b/examples/srd/log.5Oct16.srd.mixture.g++.4
similarity index 92%
rename from examples/srd/log.15Feb16.srd.mixture.g++.4
rename to examples/srd/log.5Oct16.srd.mixture.g++.4
index f41d3e0aaa2c21fe5fcf01dffa94719c586b4200..6962f331d5cfc8072e9c8a12482e50ba79e613a3 100644
--- a/examples/srd/log.15Feb16.srd.mixture.g++.4
+++ b/examples/srd/log.5Oct16.srd.mixture.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d SRD test: big + small particles
units lj
@@ -50,20 +50,20 @@ Memory usage per processor = 3.60121 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -0.54272 0 0.88288 -0.041088
1000 1.8791467 -0.97185784 0 0.8884974 0.61487657
-Loop time of 0.012567 on 4 procs for 1000 steps with 100 atoms
+Loop time of 0.0114341 on 4 procs for 1000 steps with 100 atoms
-Performance: 34375627.547 tau/day, 79573.212 timesteps/s
-87.5% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 37781795.071 tau/day, 87457.859 timesteps/s
+94.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.001833 | 0.0021114 | 0.0025189 | 0.6 | 16.80
-Neigh | 0.00072002 | 0.00076324 | 0.0008471 | 0.2 | 6.07
-Comm | 0.0066237 | 0.0067103 | 0.0069342 | 0.2 | 53.40
-Output | 2.1935e-05 | 2.4259e-05 | 2.5988e-05 | 0.0 | 0.19
-Modify | 0.00064278 | 0.00070089 | 0.0008285 | 0.3 | 5.58
-Other | | 0.002257 | | | 17.96
+Pair | 0.001864 | 0.0021054 | 0.0024471 | 0.5 | 18.41
+Neigh | 0.00081182 | 0.00085837 | 0.00093675 | 0.2 | 7.51
+Comm | 0.005461 | 0.0057024 | 0.0059059 | 0.2 | 49.87
+Output | 1.3113e-05 | 1.3828e-05 | 1.5974e-05 | 0.0 | 0.12
+Modify | 0.00065017 | 0.00068271 | 0.00069666 | 0.1 | 5.97
+Other | | 0.002071 | | | 18.12
Nlocal: 25 ave 26 max 23 min
Histogram: 1 0 0 0 0 0 1 0 0 2
@@ -115,7 +115,7 @@ Neighbor list info ...
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 2
-WARNING: Delete_atoms cutoff > minimum neighbor cutoff (../delete_atoms.cpp:277)
+WARNING: Delete_atoms cutoff > minimum neighbor cutoff (../delete_atoms.cpp:278)
Deleted 6700 atoms, new total = 14716
# SRD run
@@ -151,7 +151,7 @@ variable ebig equal etotal*atoms/count(big)
thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
thermo_modify temp tbig
-WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:445)
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474)
thermo 100
#dump 1 all atom 250 dump.srd.mixture
@@ -185,7 +185,7 @@ Neighbor list info ...
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 12 12 2
Memory usage per processor = 5.3246 Mbytes
-Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2[10]
+Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487657 0 0 0 0 0 0 0 0 0
100 1.4044369 3969 0.0030633093 -0.93959598 0.4507966 0.78900119 7464 99 99 0 17 22500 3005 1.028131 0
200 1.1569383 3969 0.0010543995 -0.99020352 0.15516543 0.50132981 7393 82 82 0 43 22500 2996 1.014347 0
@@ -237,20 +237,20 @@ Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2
4800 1.0506575 3969 -0.00043345499 -1.1039381 -0.063787236 0.30643257 7543 87 87 0 1524 22500 2995 1.0210242 0
4900 1.1479137 3969 -0.00019383126 -1.1649587 -0.028524208 0.28842185 7416 91 91 0 1557 22500 2988 1.0063463 0
5000 0.9092746 3969 -0.00087214131 -1.0285262 -0.12834432 0.76635862 7389 85 85 0 1589 22500 3000 1.0157079 0
-Loop time of 0.924227 on 4 procs for 5000 steps with 14716 atoms
+Loop time of 0.845193 on 4 procs for 5000 steps with 14716 atoms
-Performance: 467417.396 tau/day, 5409.924 timesteps/s
-99.0% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 511125.916 tau/day, 5915.809 timesteps/s
+99.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0083485 | 0.011347 | 0.01386 | 1.9 | 1.23
-Neigh | 0.0014212 | 0.0017646 | 0.0020251 | 0.5 | 0.19
-Comm | 0.065314 | 0.072466 | 0.078769 | 2.0 | 7.84
-Output | 0.0028164 | 0.0031637 | 0.0035689 | 0.5 | 0.34
-Modify | 0.73464 | 0.78282 | 0.81577 | 3.4 | 84.70
-Other | | 0.05267 | | | 5.70
+Pair | 0.0080214 | 0.010886 | 0.013055 | 1.7 | 1.29
+Neigh | 0.0015197 | 0.0018466 | 0.002033 | 0.5 | 0.22
+Comm | 0.058729 | 0.061718 | 0.063298 | 0.7 | 7.30
+Output | 0.0025218 | 0.0027084 | 0.0029843 | 0.3 | 0.32
+Modify | 0.71322 | 0.72561 | 0.73841 | 1.1 | 85.85
+Other | | 0.04242 | | | 5.02
Nlocal: 3679 ave 4013 max 3459 min
Histogram: 1 0 1 1 0 0 0 0 0 1
diff --git a/examples/srd/log.15Feb16.srd.pure.g++.1 b/examples/srd/log.5Oct16.srd.pure.g++.1
similarity index 93%
rename from examples/srd/log.15Feb16.srd.pure.g++.1
rename to examples/srd/log.5Oct16.srd.pure.g++.1
index a33c1c7903763a1c636a4d44bd997c2438ae6734..f840d923c854b9e027528d74aa9cde462015aee5 100644
--- a/examples/srd/log.15Feb16.srd.pure.g++.1
+++ b/examples/srd/log.5Oct16.srd.pure.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d SRD only test
units lj
@@ -79,7 +79,7 @@ Neighbor list info ...
ghost atom cutoff = 0
binsize = 15.8114 -> bins = 1 1 1
Memory usage per processor = 5.16355 Mbytes
-Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6]
+Step Temp f_1[7] TotEng Press f_1[3] f_1[4] f_1[6]
0 1 0 0.99995309 85.26 0 0 0
100 0.97820615 3969 0.97816026 83.401857 0 0 0
200 0.9609326 3969 0.96088752 81.929113 0 0 0
@@ -131,20 +131,20 @@ Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6]
4800 0.75446697 3969 0.75443157 64.325854 0 0 0
4900 0.75276753 3969 0.75273221 64.180959 0 0 0
5000 0.75113693 3969 0.75110169 64.041935 0 0 0
-Loop time of 7.49986 on 1 procs for 5000 steps with 21316 atoms
+Loop time of 8.07858 on 1 procs for 5000 steps with 21316 atoms
-Performance: 1152022.120 tau/day, 666.679 timesteps/s
+Performance: 1069494.899 tau/day, 618.921 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
-Neigh | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.01
-Comm | 0.39384 | 0.39384 | 0.39384 | 0.0 | 5.25
-Output | 0.0039084 | 0.0039084 | 0.0039084 | 0.0 | 0.05
-Modify | 6.4261 | 6.4261 | 6.4261 | 0.0 | 85.68
-Other | | 0.6749 | | | 9.00
+Neigh | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.01
+Comm | 0.38133 | 0.38133 | 0.38133 | 0.0 | 4.72
+Output | 0.0034697 | 0.0034697 | 0.0034697 | 0.0 | 0.04
+Modify | 6.265 | 6.265 | 6.265 | 0.0 | 77.55
+Other | | 1.428 | | | 17.68
Nlocal: 21316 ave 21316 max 21316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -160,4 +160,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:07
+Total wall time: 0:00:08
diff --git a/examples/srd/log.15Feb16.srd.pure.g++.4 b/examples/srd/log.5Oct16.srd.pure.g++.4
similarity index 93%
rename from examples/srd/log.15Feb16.srd.pure.g++.4
rename to examples/srd/log.5Oct16.srd.pure.g++.4
index 67a86b20fe23fee0e48cc802384175e57d2230ae..3cce60cb2553f6eb257fd5083b1a1ec2d5aef5ef 100644
--- a/examples/srd/log.15Feb16.srd.pure.g++.4
+++ b/examples/srd/log.5Oct16.srd.pure.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# 2d SRD only test
units lj
@@ -79,7 +79,7 @@ Neighbor list info ...
ghost atom cutoff = 0
binsize = 15.8114 -> bins = 1 1 1
Memory usage per processor = 2.29814 Mbytes
-Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6]
+Step Temp f_1[7] TotEng Press f_1[3] f_1[4] f_1[6]
0 1 0 0.99995309 85.26 0 0 0
100 0.97718565 3969 0.97713981 83.314849 0 0 0
200 0.95953504 3969 0.95949002 81.809957 0 0 0
@@ -131,20 +131,20 @@ Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6]
4800 0.75699084 3969 0.75695533 64.541039 0 0 0
4900 0.75590428 3969 0.75586882 64.448399 0 0 0
5000 0.75435525 3969 0.75431986 64.316328 0 0 0
-Loop time of 1.79922 on 4 procs for 5000 steps with 21316 atoms
+Loop time of 2.01342 on 4 procs for 5000 steps with 21316 atoms
-Performance: 4802076.856 tau/day, 2778.980 timesteps/s
-99.6% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 4291197.146 tau/day, 2483.332 timesteps/s
+99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
-Neigh | 0.0014281 | 0.0015157 | 0.001564 | 0.1 | 0.08
-Comm | 0.23789 | 0.24253 | 0.25126 | 1.1 | 13.48
-Output | 0.0022333 | 0.0023788 | 0.0027263 | 0.4 | 0.13
-Modify | 1.37 | 1.3762 | 1.3788 | 0.3 | 76.49
-Other | | 0.1766 | | | 9.82
+Neigh | 0.0011518 | 0.001229 | 0.0013053 | 0.2 | 0.06
+Comm | 0.2563 | 0.27904 | 0.2912 | 2.6 | 13.86
+Output | 0.0022588 | 0.0023048 | 0.0024054 | 0.1 | 0.11
+Modify | 1.3545 | 1.3589 | 1.3629 | 0.3 | 67.49
+Other | | 0.372 | | | 18.48
Nlocal: 5329 ave 5410 max 5266 min
Histogram: 1 0 0 2 0 0 0 0 0 1
@@ -160,4 +160,4 @@ Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
-Total wall time: 0:00:01
+Total wall time: 0:00:02
diff --git a/examples/streitz/log.15Feb16.streitz.ewald.g++.1 b/examples/streitz/log.5Oct16.streitz.ewald.g++.1
similarity index 82%
rename from examples/streitz/log.15Feb16.streitz.ewald.g++.1
rename to examples/streitz/log.5Oct16.streitz.ewald.g++.1
index 87e7a660a9764d8ce7bf2f84a93094f3bf8dc225..5cb643146ae7bb0df0905bd7ea842badf403f26c 100644
--- a/examples/streitz/log.15Feb16.streitz.ewald.g++.1
+++ b/examples/streitz/log.5Oct16.streitz.ewald.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@@ -61,6 +61,7 @@ fix 2 all nve
run 100
Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.310132
estimated absolute RMS force accuracy = 1.9688e-05
estimated relative force accuracy = 1.36725e-06
@@ -73,34 +74,34 @@ Neighbor list info ...
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
-Memory usage per processor = 45.932 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU
+Memory usage per processor = 79.7925 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801924 2.8665317 -1.9110211 2.7284841e-12 -26072.585 0
- 10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.211 0.98299564
- 20 219.94294 -6.3402438 -6.3686605 -2.7790335 10.192017 -13.781644 2.8638745 -1.9092497 1.3642421e-12 -16693.959 1.0766305
- 30 179.36108 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 1.0004442e-11 -12974.154 1.0788526
- 40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -3.6379788e-12 -12735.477 1.0766815
- 50 152.76246 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724802 2.8575298 -1.9050198 6.3664629e-12 -14532.643 1.0788532
- 60 138.38061 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.8519579 -1.9013053 3.1832315e-12 -15656.278 1.0783423
- 70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063528 -13.647077 2.849277 -1.899518 -2.7284841e-12 -14160.692 1.080689
- 80 161.55083 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520585 -1.9013723 1.8189894e-12 -9666.5838 1.0803586
- 90 207.33012 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591984 -1.9061323 -3.1832315e-12 -2530.8605 1.080603
- 100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668083 -1.9112055 9.094947e-13 6120.857 1.0744946
-Loop time of 93.6311 on 1 procs for 100 steps with 2160 atoms
+ 10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.211 1.0024289
+ 20 219.94294 -6.3402438 -6.3686605 -2.7790335 10.192017 -13.781644 2.8638745 -1.9092497 1.3642421e-12 -16693.959 1.0737194
+ 30 179.36108 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 1.0004442e-11 -12974.154 1.075669
+ 40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -3.6379788e-12 -12735.477 1.0762629
+ 50 152.76246 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724802 2.8575298 -1.9050198 6.3664629e-12 -14532.643 1.0803062
+ 60 138.38061 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.8519579 -1.9013053 3.1832315e-12 -15656.278 1.0800578
+ 70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063528 -13.647077 2.849277 -1.899518 -2.7284841e-12 -14160.692 1.0792572
+ 80 161.55083 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520585 -1.9013723 1.8189894e-12 -9666.5838 1.0798168
+ 90 207.33012 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591984 -1.9061323 -3.1832315e-12 -2530.8605 1.0783069
+ 100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668083 -1.9112055 9.094947e-13 6120.857 1.0726581
+Loop time of 93.5154 on 1 procs for 100 steps with 2160 atoms
-Performance: 0.037 ns/day, 650.216 hours/ns, 1.068 timesteps/s
+Performance: 0.037 ns/day, 649.413 hours/ns, 1.069 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 40.728 | 40.728 | 40.728 | 0.0 | 43.50
-Kspace | 4.7191 | 4.7191 | 4.7191 | 0.0 | 5.04
+Pair | 40.681 | 40.681 | 40.681 | 0.0 | 43.50
+Kspace | 4.9722 | 4.9722 | 4.9722 | 0.0 | 5.32
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.010949 | 0.010949 | 0.010949 | 0.0 | 0.01
-Output | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.00
-Modify | 48.171 | 48.171 | 48.171 | 0.0 | 51.45
-Other | | 0.002255 | | | 0.00
+Comm | 0.010761 | 0.010761 | 0.010761 | 0.0 | 0.01
+Output | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.00
+Modify | 47.848 | 47.848 | 47.848 | 0.0 | 51.17
+Other | | 0.002154 | | | 0.00
Nlocal: 2160 ave 2160 max 2160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/streitz/log.15Feb16.streitz.ewald.g++.4 b/examples/streitz/log.5Oct16.streitz.ewald.g++.4
similarity index 82%
rename from examples/streitz/log.15Feb16.streitz.ewald.g++.4
rename to examples/streitz/log.5Oct16.streitz.ewald.g++.4
index 1fa646bb0877e4d4857676d599e9bd691a562ce2..01beb3d1ba94ec671f78c0a3f73e8d29b4411826 100644
--- a/examples/streitz/log.15Feb16.streitz.ewald.g++.4
+++ b/examples/streitz/log.5Oct16.streitz.ewald.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@@ -61,6 +61,7 @@ fix 2 all nve
run 100
Ewald initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.310132
estimated absolute RMS force accuracy = 1.9688e-05
estimated relative force accuracy = 1.36725e-06
@@ -73,34 +74,34 @@ Neighbor list info ...
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
-Memory usage per processor = 14.8576 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU
+Memory usage per processor = 32.3255 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801925 2.8665317 -1.9110211 4.5474735e-13 -26072.6 0
- 10 272.45429 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.214 3.8580722
- 20 219.94295 -6.3402438 -6.3686605 -2.7790335 10.192018 -13.781645 2.8638746 -1.9092497 -4.5474735e-13 -16694.015 4.0670146
- 30 179.36109 -6.3401905 -6.363364 -2.7689124 10.190566 -13.785018 2.8639192 -1.9092795 9.094947e-13 -12974.238 4.0378837
- 40 162.68485 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -4.5474735e-13 -12735.472 4.0162158
- 50 152.76249 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 4.5474735e-13 -14532.583 4.1665957
- 60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671968 2.851958 -1.9013053 4.5474735e-13 -15656.298 4.1164274
- 70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -1.3642421e-12 -14160.655 4.1602701
- 80 161.55082 -6.3401305 -6.3610029 -2.7741365 10.086553 -13.673419 2.8520585 -1.9013723 0 -9666.5793 4.0929794
- 90 207.3301 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 0 -2530.8682 4.1414557
- 100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668082 -1.9112055 -4.5474735e-13 6120.8881 4.0358738
-Loop time of 24.5859 on 4 procs for 100 steps with 2160 atoms
+ 10 272.45429 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.214 3.7998441
+ 20 219.94295 -6.3402438 -6.3686605 -2.7790335 10.192018 -13.781645 2.8638746 -1.9092497 -4.5474735e-13 -16694.015 4.0421334
+ 30 179.36109 -6.3401905 -6.363364 -2.7689124 10.190566 -13.785018 2.8639192 -1.9092795 9.094947e-13 -12974.238 4.1358956
+ 40 162.68485 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -4.5474735e-13 -12735.472 4.1616104
+ 50 152.76249 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 4.5474735e-13 -14532.583 4.052378
+ 60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671968 2.851958 -1.9013053 4.5474735e-13 -15656.298 4.1601628
+ 70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -1.3642421e-12 -14160.655 4.1215986
+ 80 161.55082 -6.3401305 -6.3610029 -2.7741365 10.086553 -13.673419 2.8520585 -1.9013723 0 -9666.5793 4.1226863
+ 90 207.3301 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 0 -2530.8682 4.1248222
+ 100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668082 -1.9112055 -4.5474735e-13 6120.8881 4.1438288
+Loop time of 24.4873 on 4 procs for 100 steps with 2160 atoms
-Performance: 0.141 ns/day, 170.735 hours/ns, 4.067 timesteps/s
+Performance: 0.141 ns/day, 170.051 hours/ns, 4.084 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 10.584 | 10.594 | 10.604 | 0.2 | 43.09
-Kspace | 1.2174 | 1.2284 | 1.2348 | 0.6 | 5.00
+Pair | 10.566 | 10.569 | 10.572 | 0.1 | 43.16
+Kspace | 1.2451 | 1.2531 | 1.2593 | 0.5 | 5.12
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.030463 | 0.044712 | 0.054575 | 4.4 | 0.18
-Output | 0.00080562 | 0.00086939 | 0.00099111 | 0.3 | 0.00
-Modify | 12.716 | 12.716 | 12.716 | 0.0 | 51.72
-Other | | 0.001631 | | | 0.01
+Comm | 0.032611 | 0.037556 | 0.042452 | 1.8 | 0.15
+Output | 0.00079513 | 0.00084209 | 0.00089383 | 0.1 | 0.00
+Modify | 12.626 | 12.626 | 12.626 | 0.0 | 51.56
+Other | | 0.001517 | | | 0.01
Nlocal: 540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/streitz/log.15Feb16.streitz.wolf.g++.1 b/examples/streitz/log.5Oct16.streitz.wolf.g++.1
similarity index 83%
rename from examples/streitz/log.15Feb16.streitz.wolf.g++.1
rename to examples/streitz/log.5Oct16.streitz.wolf.g++.1
index 1f299d7cf15bbee184e6f8519845b9107b388a2e..b7f091e834e922ab5fa8f10a9d1b44907319734a 100644
--- a/examples/streitz/log.15Feb16.streitz.wolf.g++.1
+++ b/examples/streitz/log.5Oct16.streitz.wolf.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@@ -67,33 +67,33 @@ Neighbor list info ...
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
-Memory usage per processor = 42.889 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU
+Memory usage per processor = 43.8231 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 2.7284841e-12 -25874.942 0
- 10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -5.9117156e-12 -21564.556 0.78738346
- 20 220.54622 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -2.7284841e-12 -16449.483 0.84086461
- 30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 -4.0927262e-12 -12688.515 0.84560968
- 40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 5.9117156e-12 -12334.208 0.86431685
- 50 153.73808 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -1.3642421e-12 -13908.747 0.86273946
- 60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 -2.7284841e-12 -14717.564 0.85607122
- 70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 4.5474735e-13 -12982.145 0.8507753
- 80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 9.094947e-13 -8388.9494 0.86675264
- 90 205.15419 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -9.094947e-13 -1208.0269 0.86326407
- 100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -1.8189894e-12 7331.3742 0.85574508
-Loop time of 117.822 on 1 procs for 100 steps with 2160 atoms
+ 10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -5.9117156e-12 -21564.556 0.81612507
+ 20 220.54622 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -2.7284841e-12 -16449.483 0.86358366
+ 30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 -4.0927262e-12 -12688.515 0.86365801
+ 40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 5.9117156e-12 -12334.208 0.863544
+ 50 153.73808 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -1.3642421e-12 -13908.747 0.86145214
+ 60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 -2.7284841e-12 -14717.564 0.86116198
+ 70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 4.5474735e-13 -12982.145 0.86628367
+ 80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 9.094947e-13 -8388.9494 0.86398157
+ 90 205.15419 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -9.094947e-13 -1208.0269 0.86058046
+ 100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -1.8189894e-12 7331.3742 0.85974026
+Loop time of 116.581 on 1 procs for 100 steps with 2160 atoms
-Performance: 0.029 ns/day, 818.206 hours/ns, 0.849 timesteps/s
+Performance: 0.030 ns/day, 809.593 hours/ns, 0.858 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 69.35 | 69.35 | 69.35 | 0.0 | 58.86
+Pair | 68.334 | 68.334 | 68.334 | 0.0 | 58.61
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.011168 | 0.011168 | 0.011168 | 0.0 | 0.01
-Output | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.00
-Modify | 48.457 | 48.457 | 48.457 | 0.0 | 41.13
-Other | | 0.002336 | | | 0.00
+Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 0.01
+Output | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.00
+Modify | 48.234 | 48.234 | 48.234 | 0.0 | 41.37
+Other | | 0.002206 | | | 0.00
Nlocal: 2160 ave 2160 max 2160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -108,4 +108,4 @@ Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
-Total wall time: 0:01:59
+Total wall time: 0:01:57
diff --git a/examples/streitz/log.15Feb16.streitz.wolf.g++.4 b/examples/streitz/log.5Oct16.streitz.wolf.g++.4
similarity index 81%
rename from examples/streitz/log.15Feb16.streitz.wolf.g++.4
rename to examples/streitz/log.5Oct16.streitz.wolf.g++.4
index 89d93fac715c6aa18254603d991726097dce71ae..0d44412e9b17528ea7064e0380b8c03fd344e4cd 100644
--- a/examples/streitz/log.15Feb16.streitz.wolf.g++.4
+++ b/examples/streitz/log.5Oct16.streitz.wolf.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
@@ -67,33 +67,33 @@ Neighbor list info ...
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
-Memory usage per processor = 13.4993 Mbytes
-Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU
+Memory usage per processor = 13.9811 Mbytes
+Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 4.5474735e-13 -25874.956 0
- 10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -1.3642421e-12 -21564.555 2.9573751
- 20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -1.3642421e-12 -16449.483 3.1648484
- 30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 1.3642421e-12 -12688.521 3.1669432
- 40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 -9.094947e-13 -12334.216 3.1612475
- 50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 4.5474735e-13 -13908.735 3.1540211
- 60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.901608 0 -14717.582 3.1663976
- 70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.152 3.1682565
- 80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -4.5474735e-13 -8388.9691 3.158454
- 90 205.15418 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -1.3642421e-12 -1208.0315 3.1545482
- 100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675276 -1.9116851 0 7331.4547 3.1731517
-Loop time of 31.8346 on 4 procs for 100 steps with 2160 atoms
+ 10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -1.3642421e-12 -21564.555 3.1498495
+ 20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -1.3642421e-12 -16449.483 3.2884449
+ 30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 1.3642421e-12 -12688.521 3.3407498
+ 40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 -9.094947e-13 -12334.216 3.2513632
+ 50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 4.5474735e-13 -13908.735 3.2545821
+ 60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.901608 0 -14717.582 3.3020584
+ 70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.152 3.3300311
+ 80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -4.5474735e-13 -8388.9691 3.3716067
+ 90 205.15418 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -1.3642421e-12 -1208.0315 3.2650044
+ 100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675276 -1.9116851 0 7331.4547 3.2807764
+Loop time of 30.4655 on 4 procs for 100 steps with 2160 atoms
-Performance: 0.109 ns/day, 221.074 hours/ns, 3.141 timesteps/s
-99.9% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.113 ns/day, 211.566 hours/ns, 3.282 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 17.842 | 17.846 | 17.851 | 0.1 | 56.06
+Pair | 17.774 | 17.778 | 17.783 | 0.1 | 58.35
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.026919 | 0.032234 | 0.035781 | 2.1 | 0.10
-Output | 0.00069213 | 0.00072718 | 0.00081635 | 0.2 | 0.00
-Modify | 13.953 | 13.954 | 13.954 | 0.0 | 43.83
-Other | | 0.002242 | | | 0.01
+Comm | 0.033262 | 0.037797 | 0.041712 | 1.9 | 0.12
+Output | 0.0010474 | 0.0010778 | 0.0011182 | 0.1 | 0.00
+Modify | 12.647 | 12.647 | 12.647 | 0.0 | 41.51
+Other | | 0.001517 | | | 0.00
Nlocal: 540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -108,4 +108,4 @@ Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
-Total wall time: 0:00:32
+Total wall time: 0:00:30
diff --git a/examples/tad/log.15Feb16.tad.g++.3 b/examples/tad/log.15Feb16.tad.g++.3
deleted file mode 100644
index 5258d0100ffd99eb4969f0f4b09d9f5df1e39fba..0000000000000000000000000000000000000000
--- a/examples/tad/log.15Feb16.tad.g++.3
+++ /dev/null
@@ -1,39 +0,0 @@
-LAMMPS (15 Feb 2016)
-Running on 3 partitions of processors
-Step CPU N M Status Barrier Margin t_lo delt_lo
-1000 0.000 0 0 E 0.000 0.000 0.000 0.000
-1150 0.965 0 0 DF 2.957 0.000 0.000 17626.822
-1550 2.888 0 1 DF 0.510 0.049 0.000 1251.400
-1950 4.950 0 2 D 2.971 0.610 0.000 114049.526
-2350 6.900 0 3 D 0.510 0.867 0.000 3071.448
-2800 9.204 0 4 D 2.971 1.156 0.000 216079.482
-1550 9.204 1 1 E 0.510 0.000 1251.400 1251.400
-1650 9.815 1 0 DF 0.510 0.000 1251.400 227.525
-1750 10.426 1 1 D 0.510 0.461 1251.400 455.068
-1850 11.033 1 2 D 0.510 0.692 1251.400 682.575
-1950 11.656 1 3 D 0.510 0.923 1251.400 910.139
-2050 12.284 1 4 D 0.510 1.154 1251.400 1137.620
-1650 12.284 2 0 E 0.510 0.000 1478.925 227.525
-1850 13.368 2 0 DF 0.510 0.000 1478.925 455.069
-2050 14.444 2 1 D 0.510 0.549 1478.925 910.151
-2250 15.517 2 2 D 0.510 0.823 1478.925 1365.187
-2450 16.582 2 3 D 0.510 1.098 1478.925 1820.330
-1850 16.582 3 0 E 0.510 0.000 1933.994 455.069
-1950 17.221 3 0 DF 0.510 0.000 1933.994 227.535
-2050 17.845 3 1 D 0.510 0.461 1933.994 455.048
-2150 18.497 3 2 D 0.510 0.692 1933.994 682.547
-2250 19.121 3 3 D 0.510 0.923 1933.994 910.098
-2350 19.748 3 4 D 0.510 1.154 1933.994 1137.697
-1950 19.748 4 0 E 0.510 0.000 2161.529 227.535
-2100 20.642 4 0 DF 2.518 0.000 2161.529 8680.975
-2250 21.487 4 1 DF 0.510 0.045 2161.529 682.601
-2400 22.368 4 2 D 2.518 0.455 2161.529 26043.029
-2550 23.226 4 3 D 0.510 0.607 2161.529 1365.124
-2700 24.119 4 4 D 2.518 0.759 2161.529 43402.020
-2850 24.959 4 5 D 0.510 0.911 2161.529 2047.724
-3000 25.850 4 6 D 2.518 1.063 2161.529 60767.455
-2250 25.850 5 1 E 0.510 0.000 2844.130 682.601
-2450 26.916 5 0 DF 0.510 0.000 2844.130 455.061
-2700 28.212 5 1 D 0.510 0.617 2844.130 1023.896
-2950 29.505 5 2 D 0.510 0.960 2844.130 1592.629
-Loop time of 29.7303 on 3 procs for 2000 steps with 511 atoms
diff --git a/examples/tad/log.5Oct16.tad.g++.3 b/examples/tad/log.5Oct16.tad.g++.3
new file mode 100644
index 0000000000000000000000000000000000000000..1c3b5c0f25618bff2f084889cdd01332e5cb6a7c
--- /dev/null
+++ b/examples/tad/log.5Oct16.tad.g++.3
@@ -0,0 +1,39 @@
+LAMMPS (5 Oct 2016)
+Running on 3 partitions of processors
+Step CPU N M Status Barrier Margin t_lo delt_lo
+1000 0.000 0 0 E 0.000 0.000 0.000 0.000
+1150 0.931 0 0 DF 2.957 0.000 0.000 17626.822
+1550 2.853 0 1 DF 0.510 0.049 0.000 1251.400
+1950 4.872 0 2 D 2.971 0.610 0.000 114049.526
+2350 6.783 0 3 D 0.510 0.867 0.000 3071.448
+2800 9.005 0 4 D 2.971 1.156 0.000 216079.482
+1550 9.005 1 1 E 0.510 0.000 1251.400 1251.400
+1650 9.597 1 0 DF 0.510 0.000 1251.400 227.525
+1750 10.191 1 1 D 0.510 0.461 1251.400 455.068
+1850 10.778 1 2 D 0.510 0.692 1251.400 682.575
+1950 11.378 1 3 D 0.510 0.923 1251.400 910.139
+2050 11.984 1 4 D 0.510 1.154 1251.400 1137.620
+1650 11.984 2 0 E 0.510 0.000 1478.925 227.525
+1850 13.035 2 0 DF 0.510 0.000 1478.925 455.069
+2050 14.075 2 1 D 0.510 0.549 1478.925 910.151
+2250 15.111 2 2 D 0.510 0.823 1478.925 1365.187
+2450 16.142 2 3 D 0.510 1.098 1478.925 1820.330
+1850 16.142 3 0 E 0.510 0.000 1933.994 455.069
+1950 16.756 3 0 DF 0.510 0.000 1933.994 227.535
+2050 17.364 3 1 D 0.510 0.461 1933.994 455.048
+2150 17.992 3 2 D 0.510 0.692 1933.994 682.547
+2250 18.598 3 3 D 0.510 0.923 1933.994 910.098
+2350 19.205 3 4 D 0.510 1.154 1933.994 1137.697
+1950 19.205 4 0 E 0.510 0.000 2161.529 227.535
+2100 20.068 4 0 DF 2.518 0.000 2161.529 8680.975
+2250 20.885 4 1 DF 0.510 0.045 2161.529 682.601
+2400 21.741 4 2 D 2.518 0.455 2161.529 26043.029
+2550 22.568 4 3 D 0.510 0.607 2161.529 1365.124
+2700 23.433 4 4 D 2.518 0.759 2161.529 43402.020
+2850 24.247 4 5 D 0.510 0.911 2161.529 2047.724
+3000 25.111 4 6 D 2.518 1.063 2161.529 60767.455
+2250 25.111 5 1 E 0.510 0.000 2844.130 682.601
+2450 26.137 5 0 DF 0.510 0.000 2844.130 455.061
+2700 27.384 5 1 D 0.510 0.617 2844.130 1023.896
+2950 28.658 5 2 D 0.510 0.960 2844.130 1592.629
+Loop time of 28.8761 on 3 procs for 2000 steps with 511 atoms
diff --git a/examples/vashishta/log.5Oct16.indiumphosphide.g++.1 b/examples/vashishta/log.5Oct16.indiumphosphide.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..3887d186ffc8bb074dced68bf5e4653fe597f080
--- /dev/null
+++ b/examples/vashishta/log.5Oct16.indiumphosphide.g++.1
@@ -0,0 +1,5276 @@
+LAMMPS (5 Oct 2016)
+# calculate the energy volume curve for InP zincblende
+
+# define volume range and filename
+
+variable ndelta equal 100
+variable volatom_min equal 20.0
+variable volatom_max equal 29.0
+variable evsvolfile string evsvol.dat
+
+# set up cell
+
+units metal
+
+boundary p p p
+
+# setup loop variables for box volume
+
+variable amin equal ${volatom_min}^(1/3)*2
+variable amin equal 20^(1/3)*2
+variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
+variable delta equal (29-${volatom_min})/${ndelta}
+variable delta equal (29-20)/${ndelta}
+variable delta equal (29-20)/100
+variable scale equal (${delta}/v_volatom+1)^(1/3)
+variable scale equal (0.09/v_volatom+1)^(1/3)
+
+# set up 8 atom InP zincblende unit cell
+
+lattice diamond ${amin}
+lattice diamond 5.42883523318981
+Lattice spacing in x,y,z = 5.42884 5.42884 5.42884
+
+region box prism 0 1 0 1 0 1 0 0 0
+
+create_box 2 box
+Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
+ 1 by 1 by 1 MPI processor grid
+
+create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
+Created 8 atoms
+
+mass 1 114.76
+mass 2 30.98
+
+# choose potential
+
+pair_style vashishta
+pair_coeff * * InP.vashishta In P
+Reading potential file InP.vashishta with DATE: 2015-10-14
+
+# setup neighbor style
+
+neighbor 1.0 nsq
+neigh_modify once no every 1 delay 0 check yes
+
+# setup output
+
+thermo_style custom step temp pe press vol
+thermo_modify norm no
+variable volatom equal vol/atoms
+variable eatom equal pe/atoms
+print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
+print "# Volume [A^3/atom] Energy [eV/atom]" file evsvol.dat
+# Volume [A^3/atom] Energy [eV/atom]
+
+# loop over range of volumes
+
+label loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00149775560818 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale ${scale} remap
+change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap
+ triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
+ triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
+ triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 7
+ ghost atom cutoff = 7
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.633958 315900.5 160.72
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.09 -3.07924477327226
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00149105588627 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale ${scale} remap
+change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.00149105588627 remap
+ triclinic box = (-0.00811894 -0.00406553 -0.00406553) to (5.43695 5.4329 5.4329) with tilt (0 0 0)
+ triclinic box = (-0.00811894 -0.00811894 -0.00406553) to (5.43695 5.43695 5.4329) with tilt (0 0 0)
+ triclinic box = (-0.00811894 -0.00811894 -0.00811894) to (5.43695 5.43695 5.43695) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.773834 306658.04 161.44
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.1799999999997 -3.09672920462219
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00148441583558 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale ${scale} remap
+change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.00148441583558 remap
+ triclinic box = (-0.0121603 -0.00811894 -0.00811894) to (5.441 5.43695 5.43695) with tilt (0 0 0)
+ triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
+ triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.909615 297676.86 162.16
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.2699999999996 -3.11370182923915
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00147783466245 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale ${scale} remap
+change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.00147783466245 remap
+ triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0)
+ triclinic box = (-0.0161898 -0.0161898 -0.0121603) to (5.44502 5.44502 5.441) with tilt (0 0 0)
+ triclinic box = (-0.0161898 -0.0161898 -0.0161898) to (5.44502 5.44502 5.44502) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.041417 288949.17 162.88
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.3599999999999 -3.13017710427322
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00147131158722 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale ${scale} remap
+change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.00147131158722 remap
+ triclinic box = (-0.0202073 -0.0161898 -0.0161898) to (5.44904 5.44502 5.44502) with tilt (0 0 0)
+ triclinic box = (-0.0202073 -0.0202073 -0.0161898) to (5.44904 5.44904 5.44502) with tilt (0 0 0)
+ triclinic box = (-0.0202073 -0.0202073 -0.0202073) to (5.44904 5.44904 5.44904) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.169352 280467.46 163.6
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.4500000000002 -3.14616905711537
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00146484584395 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale ${scale} remap
+change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.00146484584395 remap
+ triclinic box = (-0.0242131 -0.0202073 -0.0202073) to (5.45305 5.44904 5.44904) with tilt (0 0 0)
+ triclinic box = (-0.0242131 -0.0242131 -0.0202073) to (5.45305 5.45305 5.44904) with tilt (0 0 0)
+ triclinic box = (-0.0242131 -0.0242131 -0.0242131) to (5.45305 5.45305 5.45305) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.29353 272224.44 164.32
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.5400000000003 -3.16169129950254
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.0014584366801 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale ${scale} remap
+change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.0014584366801 remap
+ triclinic box = (-0.0282073 -0.0242131 -0.0242131) to (5.45704 5.45305 5.45305) with tilt (0 0 0)
+ triclinic box = (-0.0282073 -0.0282073 -0.0242131) to (5.45704 5.45704 5.45305) with tilt (0 0 0)
+ triclinic box = (-0.0282073 -0.0282073 -0.0282073) to (5.45704 5.45704 5.45704) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.414056 264213.09 165.04
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.6300000000001 -3.17675704110846
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00145208335626 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale ${scale} remap
+change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.00145208335626 remap
+ triclinic box = (-0.0321898 -0.0282073 -0.0282073) to (5.46103 5.45704 5.45704) with tilt (0 0 0)
+ triclinic box = (-0.0321898 -0.0321898 -0.0282073) to (5.46103 5.46103 5.45704) with tilt (0 0 0)
+ triclinic box = (-0.0321898 -0.0321898 -0.0321898) to (5.46103 5.46103 5.46103) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.531033 256426.58 165.76
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.7200000000001 -3.19137910264164
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00144578514582 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale ${scale} remap
+change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.00144578514582 remap
+ triclinic box = (-0.0361608 -0.0321898 -0.0321898) to (5.465 5.46103 5.46103) with tilt (0 0 0)
+ triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0)
+ triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.644559 248858.32 166.48
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.8100000000003 -3.20556992846954
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00143954133473 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale ${scale} remap
+change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.00143954133473 remap
+ triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
+ triclinic box = (-0.0401203 -0.0401203 -0.0361608) to (5.46896 5.46896 5.465) with tilt (0 0 0)
+ triclinic box = (-0.0401203 -0.0401203 -0.0401203) to (5.46896 5.46896 5.46896) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.754685 240961.62 167.2
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.9000000000003 -3.21933565066766
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00143335122124 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale ${scale} remap
+change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.00143335122124 remap
+ triclinic box = (-0.0440686 -0.0401203 -0.0401203) to (5.4729 5.46896 5.46896) with tilt (0 0 0)
+ triclinic box = (-0.0440686 -0.0440686 -0.0401203) to (5.4729 5.4729 5.46896) with tilt (0 0 0)
+ triclinic box = (-0.0440686 -0.0440686 -0.0440686) to (5.4729 5.4729 5.4729) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.861049 232444.2 167.92
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.9900000000005 -3.23263106528897
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00142721411559 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale ${scale} remap
+change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.00142721411559 remap
+ triclinic box = (-0.0480055 -0.0440686 -0.0440686) to (5.47684 5.4729 5.4729) with tilt (0 0 0)
+ triclinic box = (-0.0480055 -0.0480055 -0.0440686) to (5.47684 5.47684 5.4729) with tilt (0 0 0)
+ triclinic box = (-0.0480055 -0.0480055 -0.0480055) to (5.47684 5.47684 5.47684) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.963633 224145.09 168.64
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.0800000000004 -3.24545418655742
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00142112933981 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale ${scale} remap
+change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.00142112933981 remap
+ triclinic box = (-0.0519313 -0.0480055 -0.0480055) to (5.48077 5.47684 5.47684) with tilt (0 0 0)
+ triclinic box = (-0.0519313 -0.0519313 -0.0480055) to (5.48077 5.48077 5.47684) with tilt (0 0 0)
+ triclinic box = (-0.0519313 -0.0519313 -0.0519313) to (5.48077 5.48077 5.48077) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.062537 216058.21 169.36
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.1700000000001 -3.2578171061398
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00141509622744 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale ${scale} remap
+change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.00141509622744 remap
+ triclinic box = (-0.0558459 -0.0519313 -0.0519313) to (5.48468 5.48077 5.48077) with tilt (0 0 0)
+ triclinic box = (-0.0558459 -0.0558459 -0.0519313) to (5.48468 5.48468 5.48077) with tilt (0 0 0)
+ triclinic box = (-0.0558459 -0.0558459 -0.0558459) to (5.48468 5.48468 5.48468) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.157853 208177.66 170.08
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.2600000000005 -3.26973157905241
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00140911412325 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale ${scale} remap
+change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.00140911412325 remap
+ triclinic box = (-0.0597495 -0.0558459 -0.0558459) to (5.48858 5.48468 5.48468) with tilt (0 0 0)
+ triclinic box = (-0.0597495 -0.0597495 -0.0558459) to (5.48858 5.48858 5.48468) with tilt (0 0 0)
+ triclinic box = (-0.0597495 -0.0597495 -0.0597495) to (5.48858 5.48858 5.48858) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.249672 200497.73 170.8
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.3500000000002 -3.28120903415515
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00140318238311 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale ${scale} remap
+change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.00140318238311 remap
+ triclinic box = (-0.0636422 -0.0597495 -0.0597495) to (5.49248 5.48858 5.48858) with tilt (0 0 0)
+ triclinic box = (-0.0636422 -0.0636422 -0.0597495) to (5.49248 5.49248 5.48858) with tilt (0 0 0)
+ triclinic box = (-0.0636422 -0.0636422 -0.0636422) to (5.49248 5.49248 5.49248) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.338085 193012.87 171.52
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.4400000000004 -3.29226058428118
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00139730037362 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale ${scale} remap
+change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.00139730037362 remap
+ triclinic box = (-0.067524 -0.0636422 -0.0636422) to (5.49636 5.49248 5.49248) with tilt (0 0 0)
+ triclinic box = (-0.067524 -0.067524 -0.0636422) to (5.49636 5.49636 5.49248) with tilt (0 0 0)
+ triclinic box = (-0.067524 -0.067524 -0.067524) to (5.49636 5.49636 5.49636) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.423176 185717.71 172.24
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.5300000000002 -3.3028970360141
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00139146747202 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale ${scale} remap
+change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.00139146747202 remap
+ triclinic box = (-0.071395 -0.067524 -0.067524) to (5.50023 5.49636 5.49636) with tilt (0 0 0)
+ triclinic box = (-0.071395 -0.071395 -0.067524) to (5.50023 5.50023 5.49636) with tilt (0 0 0)
+ triclinic box = (-0.071395 -0.071395 -0.071395) to (5.50023 5.50023 5.50023) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.505031 178607.07 172.96
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.6200000000004 -3.31312889912851
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00138568306585 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale ${scale} remap
+change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.00138568306585 remap
+ triclinic box = (-0.0752552 -0.071395 -0.071395) to (5.50409 5.50023 5.50023) with tilt (0 0 0)
+ triclinic box = (-0.0752552 -0.0752552 -0.071395) to (5.50409 5.50409 5.50023) with tilt (0 0 0)
+ triclinic box = (-0.0752552 -0.0752552 -0.0752552) to (5.50409 5.50409 5.50409) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.583731 171675.89 173.68
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.7100000000001 -3.32296639570479
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00137994655284 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale ${scale} remap
+change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.00137994655284 remap
+ triclinic box = (-0.0791048 -0.0752552 -0.0752552) to (5.50794 5.50409 5.50409) with tilt (0 0 0)
+ triclinic box = (-0.0791048 -0.0791048 -0.0752552) to (5.50794 5.50794 5.50409) with tilt (0 0 0)
+ triclinic box = (-0.0791048 -0.0791048 -0.0791048) to (5.50794 5.50794 5.50794) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.659356 164919.29 174.4
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.7999999999999 -3.33241946893207
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00137425734062 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale ${scale} remap
+change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.00137425734062 remap
+ triclinic box = (-0.0829438 -0.0791048 -0.0791048) to (5.51178 5.50794 5.50794) with tilt (0 0 0)
+ triclinic box = (-0.0829438 -0.0829438 -0.0791048) to (5.51178 5.51178 5.50794) with tilt (0 0 0)
+ triclinic box = (-0.0829438 -0.0829438 -0.0829438) to (5.51178 5.51178 5.51178) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.731982 158332.52 175.12
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.89 -3.34149779161019
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00136861484656 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale ${scale} remap
+change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.00136861484656 remap
+ triclinic box = (-0.0867724 -0.0829438 -0.0829438) to (5.51561 5.51178 5.51178) with tilt (0 0 0)
+ triclinic box = (-0.0867724 -0.0867724 -0.0829438) to (5.51561 5.51561 5.51178) with tilt (0 0 0)
+ triclinic box = (-0.0867724 -0.0867724 -0.0867724) to (5.51561 5.51561 5.51561) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.801686 151911 175.84
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.9800000000002 -3.35021077436259
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00136301849755 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale ${scale} remap
+change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.00136301849755 remap
+ triclinic box = (-0.0905904 -0.0867724 -0.0867724) to (5.51943 5.51561 5.51561) with tilt (0 0 0)
+ triclinic box = (-0.0905904 -0.0905904 -0.0867724) to (5.51943 5.51943 5.51561) with tilt (0 0 0)
+ triclinic box = (-0.0905904 -0.0905904 -0.0905904) to (5.51943 5.51943 5.51943) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.868541 145650.26 176.56
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.0700000000002 -3.35856757357086
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00135746772984 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale ${scale} remap
+change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.00135746772984 remap
+ triclinic box = (-0.0943981 -0.0905904 -0.0905904) to (5.52323 5.51943 5.51943) with tilt (0 0 0)
+ triclinic box = (-0.0943981 -0.0943981 -0.0905904) to (5.52323 5.52323 5.51943) with tilt (0 0 0)
+ triclinic box = (-0.0943981 -0.0943981 -0.0943981) to (5.52323 5.52323 5.52323) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.932617 139545.98 177.28
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.1600000000005 -3.36657709904146
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00135196198879 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale ${scale} remap
+change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.00135196198879 remap
+ triclinic box = (-0.0981955 -0.0943981 -0.0943981) to (5.52703 5.52323 5.52323) with tilt (0 0 0)
+ triclinic box = (-0.0981955 -0.0981955 -0.0943981) to (5.52703 5.52703 5.52323) with tilt (0 0 0)
+ triclinic box = (-0.0981955 -0.0981955 -0.0981955) to (5.52703 5.52703 5.52703) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.993984 133593.97 178
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.2500000000003 -3.37424802141442
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00134650072876 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale ${scale} remap
+change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.00134650072876 remap
+ triclinic box = (-0.101983 -0.0981955 -0.0981955) to (5.53082 5.52703 5.52703) with tilt (0 0 0)
+ triclinic box = (-0.101983 -0.101983 -0.0981955) to (5.53082 5.53082 5.52703) with tilt (0 0 0)
+ triclinic box = (-0.101983 -0.101983 -0.101983) to (5.53082 5.53082 5.53082) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.05271 127790.17 178.72
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.34 -3.38158877932393
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00134108341287 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale ${scale} remap
+change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.00134108341287 remap
+ triclinic box = (-0.10576 -0.101983 -0.101983) to (5.53459 5.53082 5.53082) with tilt (0 0 0)
+ triclinic box = (-0.10576 -0.10576 -0.101983) to (5.53459 5.53459 5.53082) with tilt (0 0 0)
+ triclinic box = (-0.10576 -0.10576 -0.10576) to (5.53459 5.53459 5.53459) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.108861 122130.61 179.44
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.4299999999997 -3.38860758631982
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00133570951285 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale ${scale} remap
+change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.00133570951285 remap
+ triclinic box = (-0.109527 -0.10576 -0.10576) to (5.53836 5.53459 5.53459) with tilt (0 0 0)
+ triclinic box = (-0.109527 -0.109527 -0.10576) to (5.53836 5.53836 5.53459) with tilt (0 0 0)
+ triclinic box = (-0.109527 -0.109527 -0.109527) to (5.53836 5.53836 5.53836) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.1625 116611.48 180.16
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.5199999999998 -3.39531243755874
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00133037850885 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale ${scale} remap
+change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.00133037850885 remap
+ triclinic box = (-0.113284 -0.109527 -0.109527) to (5.54212 5.53836 5.53836) with tilt (0 0 0)
+ triclinic box = (-0.113284 -0.113284 -0.109527) to (5.54212 5.54212 5.53836) with tilt (0 0 0)
+ triclinic box = (-0.113284 -0.113284 -0.113284) to (5.54212 5.54212 5.54212) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.213689 111229.06 180.88
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.6099999999997 -3.40171111627368
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00132508988931 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale ${scale} remap
+change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.00132508988931 remap
+ triclinic box = (-0.117031 -0.113284 -0.113284) to (5.54587 5.54212 5.54212) with tilt (0 0 0)
+ triclinic box = (-0.117031 -0.117031 -0.113284) to (5.54587 5.54587 5.54212) with tilt (0 0 0)
+ triclinic box = (-0.117031 -0.117031 -0.117031) to (5.54587 5.54587 5.54587) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.26249 105979.74 181.6
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.6999999999996 -3.40781120002994
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00131984315076 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale ${scale} remap
+change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.00131984315076 remap
+ triclinic box = (-0.120768 -0.117031 -0.117031) to (5.5496 5.54587 5.54587) with tilt (0 0 0)
+ triclinic box = (-0.120768 -0.120768 -0.117031) to (5.5496 5.5496 5.54587) with tilt (0 0 0)
+ triclinic box = (-0.120768 -0.120768 -0.120768) to (5.5496 5.5496 5.5496) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.308961 100860.02 182.32
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.7899999999997 -3.4136200667752
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00131463779767 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale ${scale} remap
+change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.00131463779767 remap
+ triclinic box = (-0.124495 -0.120768 -0.120768) to (5.55333 5.5496 5.5496) with tilt (0 0 0)
+ triclinic box = (-0.124495 -0.124495 -0.120768) to (5.55333 5.55333 5.5496) with tilt (0 0 0)
+ triclinic box = (-0.124495 -0.124495 -0.124495) to (5.55333 5.55333 5.55333) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.353159 95866.497 183.04
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.88 -3.41914490069132
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00130947334229 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale ${scale} remap
+change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.00130947334229 remap
+ triclinic box = (-0.128212 -0.124495 -0.124495) to (5.55705 5.55333 5.55333) with tilt (0 0 0)
+ triclinic box = (-0.128212 -0.128212 -0.124495) to (5.55705 5.55705 5.55333) with tilt (0 0 0)
+ triclinic box = (-0.128212 -0.128212 -0.128212) to (5.55705 5.55705 5.55705) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.395142 90995.879 183.76
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.9699999999997 -3.424392697855
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00130434930454 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale ${scale} remap
+change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.00130434930454 remap
+ triclinic box = (-0.13192 -0.128212 -0.128212) to (5.56076 5.55705 5.55705) with tilt (0 0 0)
+ triclinic box = (-0.13192 -0.13192 -0.128212) to (5.56076 5.56076 5.55705) with tilt (0 0 0)
+ triclinic box = (-0.13192 -0.13192 -0.13192) to (5.56076 5.56076 5.56076) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.434962 86244.961 184.48
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.0599999999998 -3.42937027171443
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00129926521177 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale ${scale} remap
+change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.00129926521177 remap
+ triclinic box = (-0.135618 -0.13192 -0.13192) to (5.56445 5.56076 5.56076) with tilt (0 0 0)
+ triclinic box = (-0.135618 -0.135618 -0.13192) to (5.56445 5.56445 5.56076) with tilt (0 0 0)
+ triclinic box = (-0.135618 -0.135618 -0.135618) to (5.56445 5.56445 5.56445) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.472674 81610.631 185.2
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.1499999999995 -3.43408425838794
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00129422059873 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale ${scale} remap
+change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.00129422059873 remap
+ triclinic box = (-0.139307 -0.135618 -0.135618) to (5.56814 5.56445 5.56445) with tilt (0 0 0)
+ triclinic box = (-0.139307 -0.139307 -0.135618) to (5.56814 5.56814 5.56445) with tilt (0 0 0)
+ triclinic box = (-0.139307 -0.139307 -0.139307) to (5.56814 5.56814 5.56814) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.508329 77089.868 185.92
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.2399999999998 -3.43854112179202
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00128921500731 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale ${scale} remap
+change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.00128921500731 remap
+ triclinic box = (-0.142986 -0.139307 -0.139307) to (5.57182 5.56814 5.56814) with tilt (0 0 0)
+ triclinic box = (-0.142986 -0.142986 -0.139307) to (5.57182 5.57182 5.56814) with tilt (0 0 0)
+ triclinic box = (-0.142986 -0.142986 -0.142986) to (5.57182 5.57182 5.57182) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.541977 72679.738 186.64
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.3299999999999 -3.4427471586037
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.0012842479865 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale ${scale} remap
+change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.0012842479865 remap
+ triclinic box = (-0.146656 -0.142986 -0.142986) to (5.57549 5.57182 5.57182) with tilt (0 0 0)
+ triclinic box = (-0.146656 -0.146656 -0.142986) to (5.57549 5.57549 5.57182) with tilt (0 0 0)
+ triclinic box = (-0.146656 -0.146656 -0.146656) to (5.57549 5.57549 5.57549) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.573668 68377.392 187.36
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.4199999999997 -3.44670850306418
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00127931909221 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale ${scale} remap
+change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.00127931909221 remap
+ triclinic box = (-0.150316 -0.146656 -0.146656) to (5.57915 5.57549 5.57549) with tilt (0 0 0)
+ triclinic box = (-0.150316 -0.150316 -0.146656) to (5.57915 5.57915 5.57549) with tilt (0 0 0)
+ triclinic box = (-0.150316 -0.150316 -0.150316) to (5.57915 5.57915 5.57915) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.603449 64180.061 188.08
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.5100000000001 -3.45043113162863
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00127442788711 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale ${scale} remap
+change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.00127442788711 remap
+ triclinic box = (-0.153967 -0.150316 -0.150316) to (5.5828 5.57915 5.57915) with tilt (0 0 0)
+ triclinic box = (-0.153967 -0.153967 -0.150316) to (5.5828 5.5828 5.57915) with tilt (0 0 0)
+ triclinic box = (-0.153967 -0.153967 -0.153967) to (5.5828 5.5828 5.5828) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.631367 60085.056 188.8
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.5999999999998 -3.45392086746794
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00126957394058 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale ${scale} remap
+change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.00126957394058 remap
+ triclinic box = (-0.157608 -0.153967 -0.153967) to (5.58644 5.5828 5.5828) with tilt (0 0 0)
+ triclinic box = (-0.157608 -0.157608 -0.153967) to (5.58644 5.58644 5.5828) with tilt (0 0 0)
+ triclinic box = (-0.157608 -0.157608 -0.157608) to (5.58644 5.58644 5.58644) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.657467 56089.763 189.52
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.6899999999998 -3.45718338482772
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.0012647568285 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale ${scale} remap
+change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.0012647568285 remap
+ triclinic box = (-0.161241 -0.157608 -0.157608) to (5.59008 5.58644 5.58644) with tilt (0 0 0)
+ triclinic box = (-0.161241 -0.161241 -0.157608) to (5.59008 5.59008 5.58644) with tilt (0 0 0)
+ triclinic box = (-0.161241 -0.161241 -0.161241) to (5.59008 5.59008 5.59008) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.681794 52191.643 190.24
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.78 -3.46022421324915
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00125997613317 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale ${scale} remap
+change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.00125997613317 remap
+ triclinic box = (-0.164864 -0.161241 -0.161241) to (5.5937 5.59008 5.59008) with tilt (0 0 0)
+ triclinic box = (-0.164864 -0.164864 -0.161241) to (5.5937 5.5937 5.59008) with tilt (0 0 0)
+ triclinic box = (-0.164864 -0.164864 -0.164864) to (5.5937 5.5937 5.5937) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.70439 48388.229 190.96
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.8699999999999 -3.46304874165698
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00125523144319 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale ${scale} remap
+change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.00125523144319 remap
+ triclinic box = (-0.168478 -0.164864 -0.164864) to (5.59731 5.5937 5.5937) with tilt (0 0 0)
+ triclinic box = (-0.168478 -0.168478 -0.164864) to (5.59731 5.59731 5.5937) with tilt (0 0 0)
+ triclinic box = (-0.168478 -0.168478 -0.168478) to (5.59731 5.59731 5.59731) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.725298 44677.122 191.68
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.9599999999996 -3.46566222231901
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00125052235334 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale ${scale} remap
+change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.00125052235334 remap
+ triclinic box = (-0.172083 -0.168478 -0.168478) to (5.60092 5.59731 5.59731) with tilt (0 0 0)
+ triclinic box = (-0.172083 -0.172083 -0.168478) to (5.60092 5.60092 5.59731) with tilt (0 0 0)
+ triclinic box = (-0.172083 -0.172083 -0.172083) to (5.60092 5.60092 5.60092) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.744558 41055.991 192.4
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.0499999999997 -3.46806977468166
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00124584846443 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale ${scale} remap
+change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.00124584846443 remap
+ triclinic box = (-0.175679 -0.172083 -0.172083) to (5.60451 5.60092 5.60092) with tilt (0 0 0)
+ triclinic box = (-0.175679 -0.175679 -0.172083) to (5.60451 5.60451 5.60092) with tilt (0 0 0)
+ triclinic box = (-0.175679 -0.175679 -0.175679) to (5.60451 5.60451 5.60451) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.762211 37522.57 193.12
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.1399999999998 -3.47027638908584
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00124120938324 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale ${scale} remap
+change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.00124120938324 remap
+ triclinic box = (-0.179267 -0.175679 -0.175679) to (5.6081 5.60451 5.60451) with tilt (0 0 0)
+ triclinic box = (-0.179267 -0.179267 -0.175679) to (5.6081 5.6081 5.60451) with tilt (0 0 0)
+ triclinic box = (-0.179267 -0.179267 -0.179267) to (5.6081 5.6081 5.6081) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.778295 34074.656 193.84
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.2299999999998 -3.47228693036723
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00123660472238 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale ${scale} remap
+change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.00123660472238 remap
+ triclinic box = (-0.182845 -0.179267 -0.179267) to (5.61168 5.6081 5.6081) with tilt (0 0 0)
+ triclinic box = (-0.182845 -0.182845 -0.179267) to (5.61168 5.61168 5.6081) with tilt (0 0 0)
+ triclinic box = (-0.182845 -0.182845 -0.182845) to (5.61168 5.61168 5.61168) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.792849 30710.109 194.56
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.3199999999999 -3.47410614134514
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00123203410018 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale ${scale} remap
+change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.00123203410018 remap
+ triclinic box = (-0.186414 -0.182845 -0.182845) to (5.61525 5.61168 5.61168) with tilt (0 0 0)
+ triclinic box = (-0.186414 -0.186414 -0.182845) to (5.61525 5.61525 5.61168) with tilt (0 0 0)
+ triclinic box = (-0.186414 -0.186414 -0.186414) to (5.61525 5.61525 5.61525) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.805909 27426.844 195.28
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.4099999999996 -3.47573864620345
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00122749714061 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale ${scale} remap
+change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.00122749714061 remap
+ triclinic box = (-0.189975 -0.186414 -0.186414) to (5.61881 5.61525 5.61525) with tilt (0 0 0)
+ triclinic box = (-0.189975 -0.189975 -0.186414) to (5.61881 5.61881 5.61525) with tilt (0 0 0)
+ triclinic box = (-0.189975 -0.189975 -0.189975) to (5.61881 5.61881 5.61881) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.817512 24222.838 196
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.4999999999996 -3.47718895376758
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00122299347313 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale ${scale} remap
+change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.00122299347313 remap
+ triclinic box = (-0.193527 -0.189975 -0.189975) to (5.62236 5.61881 5.61881) with tilt (0 0 0)
+ triclinic box = (-0.193527 -0.193527 -0.189975) to (5.62236 5.62236 5.61881) with tilt (0 0 0)
+ triclinic box = (-0.193527 -0.193527 -0.193527) to (5.62236 5.62236 5.62236) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.827692 21096.12 196.72
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.5899999999993 -3.4784614606809
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00121852273265 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale ${scale} remap
+change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.00121852273265 remap
+ triclinic box = (-0.197071 -0.193527 -0.193527) to (5.62591 5.62236 5.62236) with tilt (0 0 0)
+ triclinic box = (-0.197071 -0.197071 -0.193527) to (5.62591 5.62591 5.62236) with tilt (0 0 0)
+ triclinic box = (-0.197071 -0.197071 -0.197071) to (5.62591 5.62591 5.62591) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.836484 18044.775 197.44
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.6799999999993 -3.47956045448403
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00121408455937 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale ${scale} remap
+change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.00121408455937 remap
+ triclinic box = (-0.200605 -0.197071 -0.197071) to (5.62944 5.62591 5.62591) with tilt (0 0 0)
+ triclinic box = (-0.200605 -0.200605 -0.197071) to (5.62944 5.62944 5.62591) with tilt (0 0 0)
+ triclinic box = (-0.200605 -0.200605 -0.200605) to (5.62944 5.62944 5.62944) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.843921 15066.941 198.16
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.769999999999 -3.48049011660029
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00120967859874 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale ${scale} remap
+change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.00120967859874 remap
+ triclinic box = (-0.204132 -0.200605 -0.200605) to (5.63297 5.62944 5.62944) with tilt (0 0 0)
+ triclinic box = (-0.204132 -0.204132 -0.200605) to (5.63297 5.63297 5.62944) with tilt (0 0 0)
+ triclinic box = (-0.204132 -0.204132 -0.204132) to (5.63297 5.63297 5.63297) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.850036 12160.805 198.88
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.859999999999 -3.48125452523046
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00120530450131 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale ${scale} remap
+change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.00120530450131 remap
+ triclinic box = (-0.207649 -0.204132 -0.204132) to (5.63648 5.63297 5.63297) with tilt (0 0 0)
+ triclinic box = (-0.207649 -0.207649 -0.204132) to (5.63648 5.63648 5.63297) with tilt (0 0 0)
+ triclinic box = (-0.207649 -0.207649 -0.207649) to (5.63648 5.63648 5.63648) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.854861 9324.604 199.6
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.9499999999988 -3.4818576581599
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00120096192269 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale ${scale} remap
+change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.00120096192269 remap
+ triclinic box = (-0.211159 -0.207649 -0.207649) to (5.63999 5.63648 5.63648) with tilt (0 0 0)
+ triclinic box = (-0.211159 -0.211159 -0.207649) to (5.63999 5.63999 5.63648) with tilt (0 0 0)
+ triclinic box = (-0.211159 -0.211159 -0.211159) to (5.63999 5.63999 5.63999) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.858427 6556.6223 200.32
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.0399999999985 -3.48230339548106
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00119665052343 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale ${scale} remap
+change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.00119665052343 remap
+ triclinic box = (-0.21466 -0.211159 -0.211159) to (5.64349 5.63999 5.63999) with tilt (0 0 0)
+ triclinic box = (-0.21466 -0.21466 -0.211159) to (5.64349 5.64349 5.63999) with tilt (0 0 0)
+ triclinic box = (-0.21466 -0.21466 -0.21466) to (5.64349 5.64349 5.64349) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.860764 3855.1909 201.04
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.1299999999987 -3.48259552223389
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00119236996892 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale ${scale} remap
+change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.00119236996892 remap
+ triclinic box = (-0.218152 -0.21466 -0.21466) to (5.64699 5.64349 5.64349) with tilt (0 0 0)
+ triclinic box = (-0.218152 -0.218152 -0.21466) to (5.64699 5.64699 5.64349) with tilt (0 0 0)
+ triclinic box = (-0.218152 -0.218152 -0.218152) to (5.64699 5.64699 5.64699) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.861902 1218.6858 201.76
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.2199999999989 -3.48273773096731
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00118811992934 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale ${scale} remap
+change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.00118811992934 remap
+ triclinic box = (-0.221636 -0.218152 -0.218152) to (5.65047 5.64699 5.64699) with tilt (0 0 0)
+ triclinic box = (-0.221636 -0.221636 -0.218152) to (5.65047 5.65047 5.64699) with tilt (0 0 0)
+ triclinic box = (-0.221636 -0.221636 -0.221636) to (5.65047 5.65047 5.65047) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.861869 -1354.4738 202.48
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.3099999999989 -3.48273362422406
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00118390007955 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale ${scale} remap
+change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.00118390007955 remap
+ triclinic box = (-0.225112 -0.221636 -0.221636) to (5.65395 5.65047 5.65047) with tilt (0 0 0)
+ triclinic box = (-0.225112 -0.225112 -0.221636) to (5.65395 5.65395 5.65047) with tilt (0 0 0)
+ triclinic box = (-0.225112 -0.225112 -0.225112) to (5.65395 5.65395 5.65395) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.860694 -3865.8261 203.2
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.3999999999989 -3.48258671695145
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00117971009901 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale ${scale} remap
+change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.00117971009901 remap
+ triclinic box = (-0.22858 -0.225112 -0.225112) to (5.65742 5.65395 5.65395) with tilt (0 0 0)
+ triclinic box = (-0.22858 -0.22858 -0.225112) to (5.65742 5.65742 5.65395) with tilt (0 0 0)
+ triclinic box = (-0.22858 -0.22858 -0.22858) to (5.65742 5.65742 5.65742) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.858404 -6316.8685 203.92
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.4899999999987 -3.48230043884065
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00117554967171 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale ${scale} remap
+change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.00117554967171 remap
+ triclinic box = (-0.23204 -0.22858 -0.22858) to (5.66088 5.65742 5.65742) with tilt (0 0 0)
+ triclinic box = (-0.23204 -0.23204 -0.22858) to (5.66088 5.66088 5.65742) with tilt (0 0 0)
+ triclinic box = (-0.23204 -0.23204 -0.23204) to (5.66088 5.66088 5.66088) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.855025 -8709.0584 204.64
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.5799999999985 -3.48187813659671
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00117141848607 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale ${scale} remap
+change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.00117141848607 remap
+ triclinic box = (-0.235491 -0.23204 -0.23204) to (5.66433 5.66088 5.66088) with tilt (0 0 0)
+ triclinic box = (-0.235491 -0.235491 -0.23204) to (5.66433 5.66433 5.66088) with tilt (0 0 0)
+ triclinic box = (-0.235491 -0.235491 -0.235491) to (5.66433 5.66433 5.66433) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.850585 -11043.815 205.36
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.6699999999982 -3.48132307614154
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00116731623489 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale ${scale} remap
+change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.00116731623489 remap
+ triclinic box = (-0.238935 -0.235491 -0.235491) to (5.66777 5.66433 5.66433) with tilt (0 0 0)
+ triclinic box = (-0.238935 -0.238935 -0.235491) to (5.66777 5.66777 5.66433) with tilt (0 0 0)
+ triclinic box = (-0.238935 -0.238935 -0.238935) to (5.66777 5.66777 5.66777) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.845108 -13322.519 206.08
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.7599999999983 -3.48063844475218
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00116324261524 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale ${scale} remap
+change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.00116324261524 remap
+ triclinic box = (-0.24237 -0.238935 -0.238935) to (5.67121 5.66777 5.66777) with tilt (0 0 0)
+ triclinic box = (-0.24237 -0.24237 -0.238935) to (5.67121 5.67121 5.66777) with tilt (0 0 0)
+ triclinic box = (-0.24237 -0.24237 -0.24237) to (5.67121 5.67121 5.67121) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.838619 -15546.516 206.8
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.8499999999986 -3.47982735313635
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00115919732841 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale ${scale} remap
+change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.00115919732841 remap
+ triclinic box = (-0.245798 -0.24237 -0.24237) to (5.67463 5.67121 5.67121) with tilt (0 0 0)
+ triclinic box = (-0.245798 -0.245798 -0.24237) to (5.67463 5.67463 5.67121) with tilt (0 0 0)
+ triclinic box = (-0.245798 -0.245798 -0.245798) to (5.67463 5.67463 5.67463) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.831143 -17717.116 207.52
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.9399999999987 -3.47889283744737
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00115518007984 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale ${scale} remap
+change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.00115518007984 remap
+ triclinic box = (-0.249217 -0.245798 -0.245798) to (5.67805 5.67463 5.67463) with tilt (0 0 0)
+ triclinic box = (-0.249217 -0.249217 -0.245798) to (5.67805 5.67805 5.67463) with tilt (0 0 0)
+ triclinic box = (-0.249217 -0.249217 -0.249217) to (5.67805 5.67805 5.67805) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.822703 -19835.593 208.24
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.0299999999988 -3.47783786124029
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00115119057903 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale ${scale} remap
+change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.00115119057903 remap
+ triclinic box = (-0.252629 -0.249217 -0.249217) to (5.68146 5.67805 5.67805) with tilt (0 0 0)
+ triclinic box = (-0.252629 -0.252629 -0.249217) to (5.68146 5.68146 5.67805) with tilt (0 0 0)
+ triclinic box = (-0.252629 -0.252629 -0.252629) to (5.68146 5.68146 5.68146) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.813323 -21903.19 208.96
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.1199999999987 -3.47666531737132
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00114722853949 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale ${scale} remap
+change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.00114722853949 remap
+ triclinic box = (-0.256033 -0.252629 -0.252629) to (5.68487 5.68146 5.68146) with tilt (0 0 0)
+ triclinic box = (-0.256033 -0.256033 -0.252629) to (5.68487 5.68487 5.68146) with tilt (0 0 0)
+ triclinic box = (-0.256033 -0.256033 -0.256033) to (5.68487 5.68487 5.68487) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.803024 -23921.116 209.68
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.209999999999 -3.47537802984216
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00114329367864 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale ${scale} remap
+change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.00114329367864 remap
+ triclinic box = (-0.259429 -0.256033 -0.256033) to (5.68826 5.68487 5.68487) with tilt (0 0 0)
+ triclinic box = (-0.259429 -0.259429 -0.256033) to (5.68826 5.68826 5.68487) with tilt (0 0 0)
+ triclinic box = (-0.259429 -0.259429 -0.259429) to (5.68826 5.68826 5.68826) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.79183 -25890.55 210.4
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.2999999999991 -3.4739787555912
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00113938571778 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale ${scale} remap
+change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.00113938571778 remap
+ triclinic box = (-0.262817 -0.259429 -0.259429) to (5.69165 5.68826 5.68826) with tilt (0 0 0)
+ triclinic box = (-0.262817 -0.262817 -0.259429) to (5.69165 5.69165 5.68826) with tilt (0 0 0)
+ triclinic box = (-0.262817 -0.262817 -0.262817) to (5.69165 5.69165 5.69165) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.779761 -27812.639 211.12
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.3899999999989 -3.47247018623304
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00113550438201 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale ${scale} remap
+change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.00113550438201 remap
+ triclinic box = (-0.266198 -0.262817 -0.262817) to (5.69503 5.69165 5.69165) with tilt (0 0 0)
+ triclinic box = (-0.266198 -0.266198 -0.262817) to (5.69503 5.69503 5.69165) with tilt (0 0 0)
+ triclinic box = (-0.266198 -0.266198 -0.266198) to (5.69503 5.69503 5.69503) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.76684 -29688.502 211.84
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.4799999999987 -3.47085494974826
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00113164940016 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale ${scale} remap
+change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.00113164940016 remap
+ triclinic box = (-0.269571 -0.266198 -0.266198) to (5.69841 5.69503 5.69503) with tilt (0 0 0)
+ triclinic box = (-0.269571 -0.269571 -0.266198) to (5.69841 5.69841 5.69503) with tilt (0 0 0)
+ triclinic box = (-0.269571 -0.269571 -0.269571) to (5.69841 5.69841 5.69841) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.753085 -31519.227 212.56
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.5699999999991 -3.46913561212469
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00112782050471 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale ${scale} remap
+change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.00112782050471 remap
+ triclinic box = (-0.272937 -0.269571 -0.269571) to (5.70177 5.69841 5.69841) with tilt (0 0 0)
+ triclinic box = (-0.272937 -0.272937 -0.269571) to (5.70177 5.70177 5.69841) with tilt (0 0 0)
+ triclinic box = (-0.272937 -0.272937 -0.272937) to (5.70177 5.70177 5.70177) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.738517 -33305.877 213.28
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.6599999999992 -3.46731467895206
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00112401743178 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale ${scale} remap
+change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.00112401743178 remap
+ triclinic box = (-0.276294 -0.272937 -0.272937) to (5.70513 5.70177 5.70177) with tilt (0 0 0)
+ triclinic box = (-0.276294 -0.276294 -0.272937) to (5.70513 5.70513 5.70177) with tilt (0 0 0)
+ triclinic box = (-0.276294 -0.276294 -0.276294) to (5.70513 5.70513 5.70513) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.723157 -35049.484 214
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.7499999999995 -3.46539459697116
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00112023992101 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale ${scale} remap
+change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.00112023992101 remap
+ triclinic box = (-0.279645 -0.276294 -0.276294) to (5.70848 5.70513 5.70513) with tilt (0 0 0)
+ triclinic box = (-0.279645 -0.279645 -0.276294) to (5.70848 5.70848 5.70513) with tilt (0 0 0)
+ triclinic box = (-0.279645 -0.279645 -0.279645) to (5.70848 5.70848 5.70848) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.707022 -36751.057 214.72
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.8399999999993 -3.46337775557919
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00111648771556 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale ${scale} remap
+change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.00111648771556 remap
+ triclinic box = (-0.282988 -0.279645 -0.279645) to (5.71182 5.70848 5.70848) with tilt (0 0 0)
+ triclinic box = (-0.282988 -0.282988 -0.279645) to (5.71182 5.71182 5.70848) with tilt (0 0 0)
+ triclinic box = (-0.282988 -0.282988 -0.282988) to (5.71182 5.71182 5.71182) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.690132 -38411.578 215.44
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.9299999999997 -3.46126648829251
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00111276056198 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale ${scale} remap
+change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.00111276056198 remap
+ triclinic box = (-0.286323 -0.282988 -0.282988) to (5.71516 5.71182 5.71182) with tilt (0 0 0)
+ triclinic box = (-0.286323 -0.286323 -0.282988) to (5.71516 5.71516 5.71182) with tilt (0 0 0)
+ triclinic box = (-0.286323 -0.286323 -0.286323) to (5.71516 5.71516 5.71516) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.672509 -39943.013 216.16
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.0199999999998 -3.45906362981948
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00110905821022 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale ${scale} remap
+change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.00110905821022 remap
+ triclinic box = (-0.289651 -0.286323 -0.286323) to (5.71849 5.71516 5.71516) with tilt (0 0 0)
+ triclinic box = (-0.289651 -0.289651 -0.286323) to (5.71849 5.71849 5.71516) with tilt (0 0 0)
+ triclinic box = (-0.289651 -0.289651 -0.289651) to (5.71849 5.71849 5.71849) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.654292 -41126.388 216.88
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.1099999999995 -3.45678648875684
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00110538041355 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale ${scale} remap
+change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.00110538041355 remap
+ triclinic box = (-0.292972 -0.289651 -0.289651) to (5.72181 5.71849 5.71849) with tilt (0 0 0)
+ triclinic box = (-0.292972 -0.292972 -0.289651) to (5.72181 5.72181 5.71849) with tilt (0 0 0)
+ triclinic box = (-0.292972 -0.292972 -0.292972) to (5.72181 5.72181 5.72181) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.635551 -42275.674 217.6
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.1999999999992 -3.45444383466799
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00110172692849 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale ${scale} remap
+change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.00110172692849 remap
+ triclinic box = (-0.296285 -0.292972 -0.292972) to (5.72512 5.72181 5.72181) with tilt (0 0 0)
+ triclinic box = (-0.296285 -0.296285 -0.292972) to (5.72512 5.72512 5.72181) with tilt (0 0 0)
+ triclinic box = (-0.296285 -0.296285 -0.296285) to (5.72512 5.72512 5.72512) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.6163 -43391.705 218.32
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.2899999999996 -3.45203755895375
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00109809751476 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale ${scale} remap
+change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.00109809751476 remap
+ triclinic box = (-0.299591 -0.296285 -0.296285) to (5.72843 5.72512 5.72512) with tilt (0 0 0)
+ triclinic box = (-0.299591 -0.299591 -0.296285) to (5.72843 5.72843 5.72512) with tilt (0 0 0)
+ triclinic box = (-0.299591 -0.299591 -0.299591) to (5.72843 5.72843 5.72843) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.596556 -44475.291 219.04
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.3799999999999 -3.44956950680041
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00109449193525 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale ${scale} remap
+change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.00109449193525 remap
+ triclinic box = (-0.30289 -0.299591 -0.299591) to (5.73172 5.72843 5.72843) with tilt (0 0 0)
+ triclinic box = (-0.30289 -0.30289 -0.299591) to (5.73172 5.73172 5.72843) with tilt (0 0 0)
+ triclinic box = (-0.30289 -0.30289 -0.30289) to (5.73172 5.73172 5.73172) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.576332 -45527.226 219.76
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.4700000000001 -3.44704147836752
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00109090995595 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale ${scale} remap
+change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.00109090995595 remap
+ triclinic box = (-0.306181 -0.30289 -0.30289) to (5.73502 5.73172 5.73172) with tilt (0 0 0)
+ triclinic box = (-0.306181 -0.306181 -0.30289) to (5.73502 5.73502 5.73172) with tilt (0 0 0)
+ triclinic box = (-0.306181 -0.306181 -0.306181) to (5.73502 5.73502 5.73502) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.555642 -46548.278 220.48
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.5599999999998 -3.44445522994241
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00108735134592 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale ${scale} remap
+change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.00108735134592 remap
+ triclinic box = (-0.309466 -0.306181 -0.306181) to (5.7383 5.73502 5.73502) with tilt (0 0 0)
+ triclinic box = (-0.309466 -0.309466 -0.306181) to (5.7383 5.7383 5.73502) with tilt (0 0 0)
+ triclinic box = (-0.309466 -0.309466 -0.309466) to (5.7383 5.7383 5.7383) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.5345 -47539.201 221.2
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.6500000000002 -3.44181247506245
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00108381587718 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale ${scale} remap
+change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.00108381587718 remap
+ triclinic box = (-0.312743 -0.309466 -0.309466) to (5.74158 5.7383 5.7383) with tilt (0 0 0)
+ triclinic box = (-0.312743 -0.312743 -0.309466) to (5.74158 5.74158 5.7383) with tilt (0 0 0)
+ triclinic box = (-0.312743 -0.312743 -0.312743) to (5.74158 5.74158 5.74158) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.512919 -48500.725 221.92
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.74 -3.43911488560607
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00108030332476 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale ${scale} remap
+change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.00108030332476 remap
+ triclinic box = (-0.316013 -0.312743 -0.312743) to (5.74485 5.74158 5.74158) with tilt (0 0 0)
+ triclinic box = (-0.316013 -0.316013 -0.312743) to (5.74485 5.74485 5.74158) with tilt (0 0 0)
+ triclinic box = (-0.316013 -0.316013 -0.316013) to (5.74485 5.74485 5.74485) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.490913 -49433.564 222.64
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.8300000000003 -3.43636409285328
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00107681346655 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale ${scale} remap
+change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.00107681346655 remap
+ triclinic box = (-0.319277 -0.316013 -0.316013) to (5.74811 5.74485 5.74485) with tilt (0 0 0)
+ triclinic box = (-0.319277 -0.319277 -0.316013) to (5.74811 5.74811 5.74485) with tilt (0 0 0)
+ triclinic box = (-0.319277 -0.319277 -0.319277) to (5.74811 5.74811 5.74811) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.468494 -50338.414 223.36
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.9200000000003 -3.43356168851709
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00107334608333 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale ${scale} remap
+change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.00107334608333 remap
+ triclinic box = (-0.322533 -0.319277 -0.319277) to (5.75137 5.74811 5.74811) with tilt (0 0 0)
+ triclinic box = (-0.322533 -0.322533 -0.319277) to (5.75137 5.75137 5.74811) with tilt (0 0 0)
+ triclinic box = (-0.322533 -0.322533 -0.322533) to (5.75137 5.75137 5.75137) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.445674 -51215.952 224.08
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.0100000000003 -3.43070922574611
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00106990095868 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale ${scale} remap
+change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.00106990095868 remap
+ triclinic box = (-0.325782 -0.322533 -0.322533) to (5.75462 5.75137 5.75137) with tilt (0 0 0)
+ triclinic box = (-0.325782 -0.325782 -0.322533) to (5.75462 5.75462 5.75137) with tilt (0 0 0)
+ triclinic box = (-0.325782 -0.325782 -0.325782) to (5.75462 5.75462 5.75462) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.422466 -52066.839 224.8
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.0999999999999 -3.42780822009964
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00106647787897 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale ${scale} remap
+change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.00106647787897 remap
+ triclinic box = (-0.329024 -0.325782 -0.325782) to (5.75786 5.75462 5.75462) with tilt (0 0 0)
+ triclinic box = (-0.329024 -0.329024 -0.325782) to (5.75786 5.75786 5.75462) with tilt (0 0 0)
+ triclinic box = (-0.329024 -0.329024 -0.329024) to (5.75786 5.75786 5.75786) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.398881 -52891.72 225.52
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.1900000000001 -3.424860150496
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00106307663326 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale ${scale} remap
+change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.00106307663326 remap
+ triclinic box = (-0.33226 -0.329024 -0.329024) to (5.76109 5.75786 5.75786) with tilt (0 0 0)
+ triclinic box = (-0.33226 -0.33226 -0.329024) to (5.76109 5.76109 5.75786) with tilt (0 0 0)
+ triclinic box = (-0.33226 -0.33226 -0.33226) to (5.76109 5.76109 5.76109) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.374932 -53691.221 226.24
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.28 -3.42186646013476
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00105969701333 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale ${scale} remap
+change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.00105969701333 remap
+ triclinic box = (-0.335488 -0.33226 -0.33226) to (5.76432 5.76109 5.76109) with tilt (0 0 0)
+ triclinic box = (-0.335488 -0.335488 -0.33226) to (5.76432 5.76432 5.76109) with tilt (0 0 0)
+ triclinic box = (-0.335488 -0.335488 -0.335488) to (5.76432 5.76432 5.76432) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.350628 -54465.955 226.96
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.3700000000003 -3.41882855739378
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00105633881357 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale ${scale} remap
+change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.00105633881357 remap
+ triclinic box = (-0.33871 -0.335488 -0.335488) to (5.76755 5.76432 5.76432) with tilt (0 0 0)
+ triclinic box = (-0.33871 -0.33871 -0.335488) to (5.76755 5.76755 5.76432) with tilt (0 0 0)
+ triclinic box = (-0.33871 -0.33871 -0.33871) to (5.76755 5.76755 5.76755) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.325983 -55216.518 227.68
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.4600000000007 -3.4157478167018
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00105300183098 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale ${scale} remap
+change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.00105300183098 remap
+ triclinic box = (-0.341925 -0.33871 -0.33871) to (5.77076 5.76755 5.76755) with tilt (0 0 0)
+ triclinic box = (-0.341925 -0.341925 -0.33871) to (5.77076 5.77076 5.76755) with tilt (0 0 0)
+ triclinic box = (-0.341925 -0.341925 -0.341925) to (5.77076 5.77076 5.77076) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.301005 -55943.493 228.4
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.5500000000008 -3.41262557938724
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00104968586512 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale ${scale} remap
+change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.00104968586512 remap
+ triclinic box = (-0.345133 -0.341925 -0.341925) to (5.77397 5.77076 5.77076) with tilt (0 0 0)
+ triclinic box = (-0.345133 -0.345133 -0.341925) to (5.77397 5.77397 5.77076) with tilt (0 0 0)
+ triclinic box = (-0.345133 -0.345133 -0.345133) to (5.77397 5.77397 5.77397) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.275705 -56647.446 229.12
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.6400000000005 -3.40946315450402
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00104639071808 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale ${scale} remap
+change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.00104639071808 remap
+ triclinic box = (-0.348335 -0.345133 -0.345133) to (5.77717 5.77397 5.77397) with tilt (0 0 0)
+ triclinic box = (-0.348335 -0.348335 -0.345133) to (5.77717 5.77717 5.77397) with tilt (0 0 0)
+ triclinic box = (-0.348335 -0.348335 -0.348335) to (5.77717 5.77717 5.77717) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.250095 -57328.932 229.84
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.7300000000009 -3.40626181963491
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00104311619438 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale ${scale} remap
+change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.00104311619438 remap
+ triclinic box = (-0.351529 -0.348335 -0.348335) to (5.78036 5.77717 5.77717) with tilt (0 0 0)
+ triclinic box = (-0.351529 -0.351529 -0.348335) to (5.78036 5.78036 5.77717) with tilt (0 0 0)
+ triclinic box = (-0.351529 -0.351529 -0.351529) to (5.78036 5.78036 5.78036) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.224183 -57988.489 230.56
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.8200000000006 -3.40302282167349
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00103986210104 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale ${scale} remap
+change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.00103986210104 remap
+ triclinic box = (-0.354718 -0.351529 -0.351529) to (5.78355 5.78036 5.78036) with tilt (0 0 0)
+ triclinic box = (-0.354718 -0.354718 -0.351529) to (5.78355 5.78355 5.78036) with tilt (0 0 0)
+ triclinic box = (-0.354718 -0.354718 -0.354718) to (5.78355 5.78355 5.78355) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.197979 -58626.644 231.28
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.9100000000005 -3.39974737758459
+
+next i
+jump SELF loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00103662824744 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale ${scale} remap
+change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.00103662824744 remap
+ triclinic box = (-0.357899 -0.354718 -0.354718) to (5.78673 5.78355 5.78355) with tilt (0 0 0)
+ triclinic box = (-0.357899 -0.357899 -0.354718) to (5.78673 5.78673 5.78355) with tilt (0 0 0)
+ triclinic box = (-0.357899 -0.357899 -0.357899) to (5.78673 5.78673 5.78673) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.171493 -59243.909 232
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+29.0000000000008 -3.39643667514478
+
+next i
+jump SELF loop
+Total wall time: 0:00:00
diff --git a/examples/vashishta/log.5Oct16.indiumphosphide.g++.4 b/examples/vashishta/log.5Oct16.indiumphosphide.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..71dc3350e8254c58bf909c691f736aafb91a36e2
--- /dev/null
+++ b/examples/vashishta/log.5Oct16.indiumphosphide.g++.4
@@ -0,0 +1,128 @@
+LAMMPS (5 Oct 2016)
+# calculate the energy volume curve for InP zincblende
+
+# define volume range and filename
+
+variable ndelta equal 100
+variable volatom_min equal 20.0
+variable volatom_max equal 29.0
+variable evsvolfile string evsvol.dat
+
+# set up cell
+
+units metal
+
+boundary p p p
+
+# setup loop variables for box volume
+
+variable amin equal ${volatom_min}^(1/3)*2
+variable amin equal 20^(1/3)*2
+variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
+variable delta equal (29-${volatom_min})/${ndelta}
+variable delta equal (29-20)/${ndelta}
+variable delta equal (29-20)/100
+variable scale equal (${delta}/v_volatom+1)^(1/3)
+variable scale equal (0.09/v_volatom+1)^(1/3)
+
+# set up 8 atom InP zincblende unit cell
+
+lattice diamond ${amin}
+lattice diamond 5.42883523318981
+Lattice spacing in x,y,z = 5.42884 5.42884 5.42884
+
+region box prism 0 1 0 1 0 1 0 0 0
+
+create_box 2 box
+Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
+ 1 by 2 by 2 MPI processor grid
+
+create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2
+Created 8 atoms
+
+mass 1 114.76
+mass 2 30.98
+
+# choose potential
+
+pair_style vashishta
+pair_coeff * * InP.vashishta In P
+Reading potential file InP.vashishta with DATE: 2015-10-14
+
+# setup neighbor style
+
+neighbor 1.0 nsq
+neigh_modify once no every 1 delay 0 check yes
+
+# setup output
+
+thermo_style custom step temp pe press vol
+thermo_modify norm no
+variable volatom equal vol/atoms
+variable eatom equal pe/atoms
+print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile}
+print "# Volume [A^3/atom] Energy [eV/atom]" file evsvol.dat
+# Volume [A^3/atom] Energy [eV/atom]
+
+# loop over range of volumes
+
+label loop
+variable i loop ${ndelta}
+variable i loop 100
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00149775560818 y scale ${scale} z scale ${scale} remap
+change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale ${scale} remap
+change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap
+ triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
+ triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
+ triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 7
+ ghost atom cutoff = 7
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.633958 315900.5 160.72
+Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 3.099e-06 | | |100.00
+
+Nlocal: 2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 320 ave 320 max 320 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 140 max 140 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.09 -3.07924477327226
+
+next i
+jump SELF loop
+ERROR: Label wasn't found in input script (../input.cpp:207)
diff --git a/examples/vashishta/log.13Sep16.vashishta.sio2.g++.1 b/examples/vashishta/log.5Oct16.sio2.g++.1
similarity index 83%
rename from examples/vashishta/log.13Sep16.vashishta.sio2.g++.1
rename to examples/vashishta/log.5Oct16.sio2.g++.1
index 5551e66bd03785f06daa7283b120a9dcbcc41c5f..d302760d95699d9426c982989fc16bd7a86483fa 100644
--- a/examples/vashishta/log.13Sep16.vashishta.sio2.g++.1
+++ b/examples/vashishta/log.5Oct16.sio2.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (7 Sep 2016)
+LAMMPS (5 Oct 2016)
# test Vashishta potential for quartz
units metal
@@ -54,20 +54,20 @@ Step Temp E_pair E_mol TotEng Press
80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
90 912.75535 -5199.651 0 -5131.8108 2715.5897
100 998.97588 -5206.1008 0 -5131.8523 6024.3651
-Loop time of 2.14363 on 1 procs for 100 steps with 576 atoms
+Loop time of 2.15298 on 1 procs for 100 steps with 576 atoms
-Performance: 4.031 ns/day, 5.955 hours/ns, 46.650 timesteps/s
+Performance: 4.013 ns/day, 5.981 hours/ns, 46.447 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.0632 | 2.0632 | 2.0632 | 0.0 | 96.25
-Neigh | 0.074735 | 0.074735 | 0.074735 | 0.0 | 3.49
-Comm | 0.0039496 | 0.0039496 | 0.0039496 | 0.0 | 0.18
-Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01
-Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.04
-Other | | 0.0006742 | | | 0.03
+Pair | 2.0719 | 2.0719 | 2.0719 | 0.0 | 96.23
+Neigh | 0.075195 | 0.075195 | 0.075195 | 0.0 | 3.49
+Comm | 0.0039992 | 0.0039992 | 0.0039992 | 0.0 | 0.19
+Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01
+Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.04
+Other | | 0.0007288 | | | 0.03
Nlocal: 576 ave 576 max 576 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/vashishta/log.5Oct16.sio2.g++.4 b/examples/vashishta/log.5Oct16.sio2.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..baa2942bd096d970aed8ef94b8843fc64b54b3b9
--- /dev/null
+++ b/examples/vashishta/log.5Oct16.sio2.g++.4
@@ -0,0 +1,86 @@
+LAMMPS (5 Oct 2016)
+# test Vashishta potential for quartz
+
+units metal
+boundary p p p
+
+atom_style atomic
+
+read_data data.quartz
+ triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
+ 2 by 1 by 2 MPI processor grid
+ reading atoms ...
+ 9 atoms
+
+replicate 4 4 4
+ triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
+ 2 by 1 by 2 MPI processor grid
+ 576 atoms
+velocity all create 2000.0 277387 mom yes
+displace_atoms all move 0.05 0.9 0.4 units box
+
+pair_style vashishta
+pair_coeff * * SiO.1990.vashishta Si O
+Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
+
+neighbor 0.3 bin
+neigh_modify delay 10
+
+fix 1 all nve
+thermo 10
+timestep 0.001
+
+#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
+#dump_modify 1 element Si O
+
+run 100
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 10.3
+ ghost atom cutoff = 10.3
+ binsize = 5.15 -> bins = 6 4 5
+Memory usage per processor = 2.50221 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 2000 -5280.875 0 -5132.2259 -20502.321
+ 10 895.65237 -5198.402 0 -5131.833 419.34676
+ 20 932.93463 -5201.1569 0 -5131.8169 -21407.961
+ 30 936.09591 -5201.3998 0 -5131.8248 -32531.168
+ 40 930.05159 -5201.0073 0 -5131.8816 -46445.212
+ 50 904.64676 -5199.062 0 -5131.8245 -31402.385
+ 60 1005.5353 -5206.5725 0 -5131.8365 -29790.442
+ 70 941.02343 -5201.7644 0 -5131.8232 -23046.796
+ 80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
+ 90 912.75535 -5199.651 0 -5131.8108 2715.5897
+ 100 998.97588 -5206.1008 0 -5131.8523 6024.3651
+Loop time of 0.595389 on 4 procs for 100 steps with 576 atoms
+
+Performance: 14.512 ns/day, 1.654 hours/ns, 167.957 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.51621 | 0.52629 | 0.53686 | 1.1 | 88.39
+Neigh | 0.017571 | 0.018024 | 0.018574 | 0.3 | 3.03
+Comm | 0.038951 | 0.050033 | 0.06044 | 3.7 | 8.40
+Output | 0.00020981 | 0.00022781 | 0.00025916 | 0.1 | 0.04
+Modify | 0.00025797 | 0.00027782 | 0.00031734 | 0.1 | 0.05
+Other | | 0.0005327 | | | 0.09
+
+Nlocal: 144 ave 146 max 143 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost: 3031 ave 3032 max 3030 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 52617.5 ave 53258 max 52208 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 210470
+Ave neighs/atom = 365.399
+Neighbor list builds = 10
+Dangerous builds = 10
+
+Total wall time: 0:00:00
diff --git a/examples/vashishta/log.13Sep16.vashishta.inp.g++.1 b/examples/vashishta/log.5Oct16.vashishta.inp.g++.1
similarity index 99%
rename from examples/vashishta/log.13Sep16.vashishta.inp.g++.1
rename to examples/vashishta/log.5Oct16.vashishta.inp.g++.1
index ae72fff87d6116fdb88d9ce61ac30db2a8bf0d72..ac454470e90eccb80aa0490370728bf0b361522c 100644
--- a/examples/vashishta/log.13Sep16.vashishta.inp.g++.1
+++ b/examples/vashishta/log.5Oct16.vashishta.inp.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (7 Sep 2016)
+LAMMPS (5 Oct 2016)
# calculate the energy volume curve for InP zincblende
# define volume range and filename
@@ -144,7 +144,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -24.773834 306658.04 161.44
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -156,7 +156,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -456,7 +456,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -25.531033 256426.58 165.76
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -468,7 +468,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -508,7 +508,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -25.644559 248858.32 166.48
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -520,7 +520,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -560,7 +560,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -25.754685 240961.62 167.2
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -572,7 +572,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -612,7 +612,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -25.861049 232444.2 167.92
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -624,7 +624,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -820,7 +820,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -26.249672 200497.73 170.8
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -832,7 +832,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -976,7 +976,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -26.505031 178607.07 172.96
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -988,7 +988,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1184,7 +1184,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -26.801686 151911 175.84
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1196,7 +1196,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1444,7 +1444,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.108861 122130.61 179.44
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1456,7 +1456,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1652,7 +1652,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.308961 100860.02 182.32
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1664,7 +1664,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1756,7 +1756,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.395142 90995.879 183.76
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1768,7 +1768,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1964,7 +1964,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.541977 72679.738 186.64
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1976,7 +1976,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2120,7 +2120,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.631367 60085.056 188.8
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2132,7 +2132,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2172,7 +2172,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.657467 56089.763 189.52
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2184,7 +2184,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2380,7 +2380,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.744558 41055.991 192.4
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2392,7 +2392,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2432,7 +2432,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.762211 37522.57 193.12
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2444,7 +2444,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2536,7 +2536,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.792849 30710.109 194.56
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2548,7 +2548,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2640,7 +2640,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.817512 24222.838 196
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2652,7 +2652,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2744,7 +2744,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.836484 18044.775 197.44
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2756,7 +2756,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2952,7 +2952,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.858427 6556.6223 200.32
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2964,7 +2964,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3004,7 +3004,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.860764 3855.1909 201.04
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3016,7 +3016,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3108,7 +3108,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.861869 -1354.4738 202.48
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3120,7 +3120,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3264,7 +3264,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.855025 -8709.0584 204.64
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3276,7 +3276,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3524,7 +3524,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.822703 -19835.593 208.24
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3536,7 +3536,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3576,7 +3576,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.813323 -21903.19 208.96
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3588,7 +3588,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3628,7 +3628,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.803024 -23921.116 209.68
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3640,7 +3640,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3680,7 +3680,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.79183 -25890.55 210.4
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3692,7 +3692,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3732,7 +3732,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.779761 -27812.639 211.12
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3744,7 +3744,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3784,7 +3784,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.76684 -29688.502 211.84
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3796,7 +3796,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3836,7 +3836,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.753085 -31519.227 212.56
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3848,7 +3848,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3940,7 +3940,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.723157 -35049.484 214
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3952,7 +3952,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4044,7 +4044,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.690132 -38411.578 215.44
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4056,7 +4056,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4200,7 +4200,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.635551 -42275.674 217.6
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4212,7 +4212,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4252,7 +4252,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.6163 -43391.705 218.32
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4264,7 +4264,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4304,7 +4304,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.596556 -44475.291 219.04
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4316,7 +4316,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4356,7 +4356,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.576332 -45527.226 219.76
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4368,7 +4368,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4564,7 +4564,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.490913 -49433.564 222.64
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4576,7 +4576,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4616,7 +4616,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.468494 -50338.414 223.36
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4628,7 +4628,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4668,7 +4668,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.445674 -51215.952 224.08
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4680,7 +4680,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4824,7 +4824,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.374932 -53691.221 226.24
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4836,7 +4836,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4980,7 +4980,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.301005 -55943.493 228.4
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4992,7 +4992,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -5084,7 +5084,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.250095 -57328.932 229.84
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -5096,7 +5096,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -5188,7 +5188,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.31867 Mbytes
Step Temp PotEng Press Volume
0 0 -27.197979 -58626.644 231.28
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -5200,7 +5200,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -5273,4 +5273,4 @@ print "${volatom} ${eatom}" append evsvol.dat
next i
jump SELF loop
-Total wall time: 0:00:01
+Total wall time: 0:00:00
diff --git a/examples/vashishta/log.13Sep16.vashishta.inp.g++.4 b/examples/vashishta/log.5Oct16.vashishta.inp.g++.4
similarity index 97%
rename from examples/vashishta/log.13Sep16.vashishta.inp.g++.4
rename to examples/vashishta/log.5Oct16.vashishta.inp.g++.4
index cc5ce1ed509765f79594a1b553ab07ac5f497b25..c914a530c2f545635ea7a7bed7175dcd29d094ff 100644
--- a/examples/vashishta/log.13Sep16.vashishta.inp.g++.4
+++ b/examples/vashishta/log.5Oct16.vashishta.inp.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (7 Sep 2016)
+LAMMPS (5 Oct 2016)
# calculate the energy volume curve for InP zincblende
# define volume range and filename
@@ -92,7 +92,7 @@ Neighbor list info ...
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -24.633958 315900.5 160.72
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.5034e-05 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -104,7 +104,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.503e-05 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -144,7 +144,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -24.773834 306658.04 161.44
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -156,7 +156,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -196,7 +196,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -24.909615 297676.86 162.16
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -208,7 +208,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -248,7 +248,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -25.041417 288949.17 162.88
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -260,7 +260,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -300,7 +300,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -25.169352 280467.46 163.6
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -312,7 +312,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -352,7 +352,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -25.29353 272224.44 164.32
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -364,7 +364,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -404,7 +404,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -25.414056 264213.09 165.04
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -416,7 +416,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -456,7 +456,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -25.531033 256426.58 165.76
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -468,7 +468,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -508,7 +508,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -25.644559 248858.32 166.48
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -520,7 +520,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -560,7 +560,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -25.754685 240961.62 167.2
-Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -572,7 +572,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.252e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -664,7 +664,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -25.963633 224145.09 168.64
-Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -676,7 +676,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.252e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -716,7 +716,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.062537 216058.21 169.36
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -728,7 +728,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -768,7 +768,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.157853 208177.66 170.08
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -780,7 +780,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -820,7 +820,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.249672 200497.73 170.8
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -832,7 +832,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -872,7 +872,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.338085 193012.87 171.52
-Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -884,7 +884,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.861e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -924,7 +924,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.423176 185717.71 172.24
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -936,7 +936,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.252e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -976,7 +976,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.505031 178607.07 172.96
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -988,7 +988,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1028,7 +1028,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.583731 171675.89 173.68
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1040,7 +1040,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1080,7 +1080,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.659356 164919.29 174.4
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1092,7 +1092,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1132,7 +1132,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.731982 158332.52 175.12
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1144,7 +1144,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1236,7 +1236,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.868541 145650.26 176.56
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1248,7 +1248,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1288,7 +1288,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.932617 139545.98 177.28
-Loop time of 5.30481e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1300,7 +1300,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 5.305e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1340,7 +1340,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -26.993984 133593.97 178
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1352,7 +1352,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1392,7 +1392,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.05271 127790.17 178.72
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1404,7 +1404,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1444,7 +1444,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.108861 122130.61 179.44
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1456,7 +1456,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1496,7 +1496,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.1625 116611.48 180.16
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1508,7 +1508,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1548,7 +1548,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.213689 111229.06 180.88
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1560,7 +1560,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1600,7 +1600,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.26249 105979.74 181.6
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1612,7 +1612,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1652,7 +1652,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.308961 100860.02 182.32
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1664,7 +1664,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1704,7 +1704,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.353159 95866.497 183.04
-Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1716,7 +1716,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.848e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1756,7 +1756,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.395142 90995.879 183.76
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1768,7 +1768,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1808,7 +1808,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.434962 86244.961 184.48
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1820,7 +1820,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1860,7 +1860,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.472674 81610.631 185.2
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1872,7 +1872,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1912,7 +1912,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.508329 77089.868 185.92
-Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1924,7 +1924,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.55e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1964,7 +1964,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.541977 72679.738 186.64
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1976,7 +1976,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2016,7 +2016,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.573668 68377.392 187.36
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2028,7 +2028,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2120,7 +2120,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.631367 60085.056 188.8
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2132,7 +2132,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 1.252e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2172,7 +2172,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.657467 56089.763 189.52
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2184,7 +2184,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2224,7 +2224,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.681794 52191.643 190.24
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2236,7 +2236,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2276,7 +2276,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.70439 48388.229 190.96
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2288,7 +2288,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2328,7 +2328,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.725298 44677.122 191.68
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2340,7 +2340,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2380,7 +2380,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.744558 41055.991 192.4
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2392,7 +2392,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2432,7 +2432,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.762211 37522.57 193.12
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2444,7 +2444,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2536,7 +2536,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.792849 30710.109 194.56
-Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2548,7 +2548,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.55e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2588,7 +2588,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.805909 27426.844 195.28
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2600,7 +2600,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2640,7 +2640,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.817512 24222.838 196
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2652,7 +2652,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2692,7 +2692,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.827692 21096.12 196.72
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2704,7 +2704,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2744,7 +2744,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.836484 18044.775 197.44
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2756,7 +2756,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2848,7 +2848,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.850036 12160.805 198.88
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2860,7 +2860,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2900,7 +2900,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.854861 9324.604 199.6
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2912,7 +2912,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2952,7 +2952,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.858427 6556.6223 200.32
-Loop time of 9.0003e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2964,7 +2964,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3004,7 +3004,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.860764 3855.1909 201.04
-Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3016,7 +3016,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.623e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3056,7 +3056,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.861902 1218.6858 201.76
-Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3068,7 +3068,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.205e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3108,7 +3108,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.861869 -1354.4738 202.48
-Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3120,7 +3120,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.205e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3160,7 +3160,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.860694 -3865.8261 203.2
-Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3172,7 +3172,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.384e-06 | | |100.00
+Other | | 1.252e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3212,7 +3212,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.858404 -6316.8685 203.92
-Loop time of 6.55651e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3224,7 +3224,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 6.557e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3316,9 +3316,9 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.850585 -11043.815 205.36
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 5.00679e-06 on 4 procs for 0 steps with 8 atoms
-0.0% CPU use with 4 MPI tasks x no OpenMP threads
+4993.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@@ -3328,7 +3328,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 5.007e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3368,7 +3368,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.845108 -13322.519 206.08
-Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3380,7 +3380,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.384e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3420,7 +3420,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.838619 -15546.516 206.8
-Loop time of 2.563e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3432,7 +3432,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.563e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3472,7 +3472,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.831143 -17717.116 207.52
-Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3484,7 +3484,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.861e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3524,7 +3524,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.822703 -19835.593 208.24
-Loop time of 2.26498e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3536,7 +3536,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.265e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3576,7 +3576,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.813323 -21903.19 208.96
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3588,7 +3588,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3628,7 +3628,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.803024 -23921.116 209.68
-Loop time of 2.44379e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3640,7 +3640,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.444e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3680,7 +3680,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.79183 -25890.55 210.4
-Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3692,7 +3692,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.384e-06 | | |100.00
+Other | | 1.252e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3732,7 +3732,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.779761 -27812.639 211.12
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3744,7 +3744,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3784,7 +3784,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.76684 -29688.502 211.84
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3796,7 +3796,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3836,7 +3836,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.753085 -31519.227 212.56
-Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3848,7 +3848,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.623e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3888,7 +3888,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.738517 -33305.877 213.28
-Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3900,7 +3900,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.623e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3940,7 +3940,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.723157 -35049.484 214
-Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3952,7 +3952,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.384e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3992,7 +3992,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.707022 -36751.057 214.72
-Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4004,7 +4004,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.861e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4044,7 +4044,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.690132 -38411.578 215.44
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4056,7 +4056,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4096,7 +4096,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.672509 -39943.013 216.16
-Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4108,7 +4108,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.384e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4148,7 +4148,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.654292 -41126.388 216.88
-Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4160,7 +4160,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.623e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4200,7 +4200,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.635551 -42275.674 217.6
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4212,7 +4212,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4252,7 +4252,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.6163 -43391.705 218.32
-Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4264,7 +4264,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.384e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4304,7 +4304,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.596556 -44475.291 219.04
-Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4316,7 +4316,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.623e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4356,9 +4356,9 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.576332 -45527.226 219.76
-Loop time of 3.17097e-05 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
-788.4% CPU use with 4 MPI tasks x no OpenMP threads
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@@ -4368,7 +4368,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 3.171e-05 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4408,7 +4408,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.555642 -46548.278 220.48
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4420,7 +4420,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.252e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4460,7 +4460,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.5345 -47539.201 221.2
-Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4472,7 +4472,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.503e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4512,7 +4512,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.512919 -48500.725 221.92
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4524,7 +4524,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4564,7 +4564,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.490913 -49433.564 222.64
-Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4576,7 +4576,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.503e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4616,7 +4616,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.468494 -50338.414 223.36
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4628,7 +4628,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4668,7 +4668,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.445674 -51215.952 224.08
-Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 3.57628e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4680,7 +4680,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.623e-06 | | |100.00
+Other | | 3.576e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4720,7 +4720,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.422466 -52066.839 224.8
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4732,7 +4732,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4772,7 +4772,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.398881 -52891.72 225.52
-Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4784,7 +4784,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.861e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4824,7 +4824,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.374932 -53691.221 226.24
-Loop time of 2.32458e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4836,7 +4836,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.325e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4876,7 +4876,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.350628 -54465.955 226.96
-Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4888,7 +4888,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.384e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4928,7 +4928,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.325983 -55216.518 227.68
-Loop time of 3.03984e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4940,7 +4940,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 3.04e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4980,7 +4980,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.301005 -55943.493 228.4
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4992,7 +4992,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -5032,7 +5032,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.275705 -56647.446 229.12
-Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -5044,7 +5044,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.384e-06 | | |100.00
+Other | | 1.848e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -5084,7 +5084,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.250095 -57328.932 229.84
-Loop time of 2.26498e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -5096,7 +5096,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.265e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -5136,7 +5136,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.224183 -57988.489 230.56
-Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -5148,7 +5148,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.384e-06 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -5188,7 +5188,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.197979 -58626.644 231.28
-Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -5200,7 +5200,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.205e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -5240,7 +5240,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 2.33394 Mbytes
Step Temp PotEng Press Volume
0 0 -27.171493 -59243.909 232
-Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -5252,7 +5252,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.205e-06 | | |100.00
+Other | | 1.431e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
diff --git a/examples/vashishta/log.5Oct16.vashishta.sio2.g++.1 b/examples/vashishta/log.5Oct16.vashishta.sio2.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..a76309d77655757d03c10ce9e739bbd69e15c0ed
--- /dev/null
+++ b/examples/vashishta/log.5Oct16.vashishta.sio2.g++.1
@@ -0,0 +1,86 @@
+LAMMPS (5 Oct 2016)
+# test Vashishta potential for quartz
+
+units metal
+boundary p p p
+
+atom_style atomic
+
+read_data data.quartz
+ triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 9 atoms
+
+replicate 4 4 4
+ triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0)
+ 1 by 1 by 1 MPI processor grid
+ 576 atoms
+velocity all create 2000.0 277387 mom yes
+displace_atoms all move 0.05 0.9 0.4 units box
+
+pair_style vashishta
+pair_coeff * * SiO.1990.vashishta Si O
+Reading potential file SiO.1990.vashishta with DATE: 2015-10-14
+
+neighbor 0.3 bin
+neigh_modify delay 10
+
+fix 1 all nve
+thermo 10
+timestep 0.001
+
+#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
+#dump_modify 1 element Si O
+
+run 100
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 10.3
+ ghost atom cutoff = 10.3
+ binsize = 5.15 -> bins = 6 4 5
+Memory usage per processor = 2.54081 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 2000 -5280.875 0 -5132.2259 -20502.321
+ 10 895.65237 -5198.402 0 -5131.833 419.34676
+ 20 932.93463 -5201.1569 0 -5131.8169 -21407.961
+ 30 936.09591 -5201.3998 0 -5131.8248 -32531.168
+ 40 930.05159 -5201.0073 0 -5131.8816 -46445.212
+ 50 904.64676 -5199.062 0 -5131.8245 -31402.385
+ 60 1005.5353 -5206.5725 0 -5131.8365 -29790.442
+ 70 941.02343 -5201.7644 0 -5131.8232 -23046.796
+ 80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
+ 90 912.75535 -5199.651 0 -5131.8108 2715.5897
+ 100 998.97588 -5206.1008 0 -5131.8523 6024.3651
+Loop time of 2.13995 on 1 procs for 100 steps with 576 atoms
+
+Performance: 4.037 ns/day, 5.944 hours/ns, 46.730 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 2.0601 | 2.0601 | 2.0601 | 0.0 | 96.27
+Neigh | 0.074257 | 0.074257 | 0.074257 | 0.0 | 3.47
+Comm | 0.0039079 | 0.0039079 | 0.0039079 | 0.0 | 0.18
+Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01
+Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.04
+Other | | 0.0006473 | | | 0.03
+
+Nlocal: 576 ave 576 max 576 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 4926 ave 4926 max 4926 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 210470 ave 210470 max 210470 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 210470
+Ave neighs/atom = 365.399
+Neighbor list builds = 10
+Dangerous builds = 10
+
+Total wall time: 0:00:02
diff --git a/examples/vashishta/log.13Sep16.vashishta.sio2.g++.4 b/examples/vashishta/log.5Oct16.vashishta.sio2.g++.4
similarity index 82%
rename from examples/vashishta/log.13Sep16.vashishta.sio2.g++.4
rename to examples/vashishta/log.5Oct16.vashishta.sio2.g++.4
index 67ce8af2586614c085c4bd3a2fdc4b69d9753e33..c16943f4dc920ae850c6ce11a78a6c3ba8fd27bb 100644
--- a/examples/vashishta/log.13Sep16.vashishta.sio2.g++.4
+++ b/examples/vashishta/log.5Oct16.vashishta.sio2.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (7 Sep 2016)
+LAMMPS (5 Oct 2016)
# test Vashishta potential for quartz
units metal
@@ -54,20 +54,20 @@ Step Temp E_pair E_mol TotEng Press
80 1020.1044 -5207.6763 0 -5131.8574 -13488.675
90 912.75535 -5199.651 0 -5131.8108 2715.5897
100 998.97588 -5206.1008 0 -5131.8523 6024.3651
-Loop time of 0.595482 on 4 procs for 100 steps with 576 atoms
+Loop time of 0.592926 on 4 procs for 100 steps with 576 atoms
-Performance: 14.509 ns/day, 1.654 hours/ns, 167.931 timesteps/s
+Performance: 14.572 ns/day, 1.647 hours/ns, 168.655 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.5197 | 0.52697 | 0.53712 | 0.9 | 88.49
-Neigh | 0.017602 | 0.017907 | 0.018271 | 0.2 | 3.01
-Comm | 0.039021 | 0.049564 | 0.057245 | 3.0 | 8.32
-Output | 0.00021839 | 0.00024223 | 0.00028372 | 0.2 | 0.04
-Modify | 0.00027037 | 0.00027883 | 0.00028706 | 0.0 | 0.05
-Other | | 0.0005233 | | | 0.09
+Pair | 0.52105 | 0.52662 | 0.5338 | 0.8 | 88.82
+Neigh | 0.017895 | 0.018018 | 0.018194 | 0.1 | 3.04
+Comm | 0.039864 | 0.047185 | 0.052807 | 2.6 | 7.96
+Output | 0.00022006 | 0.00027043 | 0.00031042 | 0.2 | 0.05
+Modify | 0.00026655 | 0.00027591 | 0.00029397 | 0.1 | 0.05
+Other | | 0.0005552 | | | 0.09
Nlocal: 144 ave 146 max 143 min
Histogram: 2 0 0 1 0 0 0 0 0 1
diff --git a/examples/vashishta/log.13Sep16.vashishta.table.inp.g++.1 b/examples/vashishta/log.5Oct16.vashishta.table.inp.g++.1
similarity index 99%
rename from examples/vashishta/log.13Sep16.vashishta.table.inp.g++.1
rename to examples/vashishta/log.5Oct16.vashishta.table.inp.g++.1
index 0991be5305336352f54c7b6e72e4dbd41d50eabe..2724f180901f80b33787298a74e14d101a3db36d 100644
--- a/examples/vashishta/log.13Sep16.vashishta.table.inp.g++.1
+++ b/examples/vashishta/log.5Oct16.vashishta.table.inp.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (7 Sep 2016)
+LAMMPS (5 Oct 2016)
# calculate the energy volume curve for InP zincblende
# define volume range and filename
@@ -92,7 +92,7 @@ Neighbor list info ...
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -24.633958 315900.51 160.72
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -104,7 +104,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -144,7 +144,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -24.773834 306658.05 161.44
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -156,7 +156,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -300,7 +300,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -25.169352 280467.47 163.6
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -312,7 +312,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -352,7 +352,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -25.29353 272224.45 164.32
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -364,7 +364,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -404,7 +404,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -25.414056 264213.09 165.04
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -416,7 +416,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -508,7 +508,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -25.644559 248858.32 166.48
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -520,7 +520,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -612,7 +612,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -25.861048 232444.2 167.92
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -624,7 +624,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -820,7 +820,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -26.249672 200497.73 170.8
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -832,7 +832,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -976,7 +976,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -26.505031 178607.08 172.96
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -988,7 +988,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1184,7 +1184,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -26.801686 151911 175.84
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1196,7 +1196,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1236,7 +1236,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -26.86854 145650.27 176.56
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1248,7 +1248,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1288,7 +1288,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -26.932617 139545.99 177.28
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1300,7 +1300,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1392,7 +1392,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.05271 127790.17 178.72
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1404,7 +1404,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1444,7 +1444,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.108861 122130.62 179.44
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1456,7 +1456,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1496,7 +1496,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.162499 116611.48 180.16
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1508,7 +1508,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1548,7 +1548,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.213689 111229.06 180.88
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1560,7 +1560,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1652,7 +1652,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.30896 100860.02 182.32
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1664,7 +1664,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1808,7 +1808,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.434962 86244.965 184.48
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1820,7 +1820,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -1912,7 +1912,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.508329 77089.873 185.92
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -1924,7 +1924,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2068,7 +2068,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.603449 64180.063 188.08
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2080,7 +2080,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2276,7 +2276,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.70439 48388.232 190.96
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2288,7 +2288,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2328,7 +2328,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.725298 44677.126 191.68
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2340,7 +2340,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2588,7 +2588,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.805909 27426.844 195.28
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2600,7 +2600,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2640,7 +2640,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.817512 24222.839 196
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2652,7 +2652,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -2744,7 +2744,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.836484 18044.777 197.44
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -2756,7 +2756,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3056,7 +3056,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.861902 1218.687 201.76
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3068,7 +3068,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3160,7 +3160,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.860694 -3865.8233 203.2
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3172,7 +3172,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3212,7 +3212,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.858403 -6316.8674 203.92
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3224,7 +3224,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3316,7 +3316,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.850585 -11043.813 205.36
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3328,7 +3328,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3576,7 +3576,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.813323 -21903.187 208.96
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3588,7 +3588,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3628,7 +3628,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.803024 -23921.114 209.68
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3640,7 +3640,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3732,7 +3732,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.779761 -27812.637 211.12
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3744,7 +3744,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3784,7 +3784,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.76684 -29688.5 211.84
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3796,7 +3796,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3836,7 +3836,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.753085 -31519.225 212.56
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3848,7 +3848,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3888,7 +3888,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.738517 -33305.874 213.28
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3900,7 +3900,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -3940,7 +3940,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.723157 -35049.482 214
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -3952,7 +3952,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4096,7 +4096,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.672509 -39943.011 216.16
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4108,7 +4108,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4200,7 +4200,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.635551 -42275.674 217.6
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4212,7 +4212,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4460,7 +4460,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.5345 -47539.199 221.2
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4472,7 +4472,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4512,7 +4512,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.512919 -48500.724 221.92
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4524,7 +4524,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4668,7 +4668,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.445674 -51215.951 224.08
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4680,7 +4680,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4720,7 +4720,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.422466 -52066.839 224.8
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4732,7 +4732,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4928,7 +4928,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.325983 -55216.517 227.68
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4940,7 +4940,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -4980,7 +4980,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.301005 -55943.492 228.4
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -4992,7 +4992,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -5032,7 +5032,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.275705 -56647.446 229.12
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -5044,7 +5044,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -5136,7 +5136,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.42218 Mbytes
Step Temp PotEng Press Volume
0 0 -27.224183 -57988.488 230.56
-Loop time of 0 on 1 procs for 0 steps with 8 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -5148,7 +5148,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -5273,4 +5273,4 @@ print "${volatom} ${eatom}" append evsvol.dat
next i
jump SELF loop
-Total wall time: 0:00:01
+Total wall time: 0:00:00
diff --git a/examples/vashishta/log.13Sep16.vashishta.table.inp.g++.4 b/examples/vashishta/log.5Oct16.vashishta.table.inp.g++.4
similarity index 95%
rename from examples/vashishta/log.13Sep16.vashishta.table.inp.g++.4
rename to examples/vashishta/log.5Oct16.vashishta.table.inp.g++.4
index a691f33e97ea043dea10600bb724a85ea33f8f6b..528f7fbee3c5a1b52aeb5680e38f8612d9420b1f 100644
--- a/examples/vashishta/log.13Sep16.vashishta.table.inp.g++.4
+++ b/examples/vashishta/log.5Oct16.vashishta.table.inp.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (7 Sep 2016)
+LAMMPS (5 Oct 2016)
# calculate the energy volume curve for InP zincblende
# define volume range and filename
@@ -92,7 +92,7 @@ Neighbor list info ...
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -24.633958 315900.51 160.72
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 5.00679e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -104,7 +104,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 5.007e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -144,7 +144,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -24.773834 306658.05 161.44
-Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -156,7 +156,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.252e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -196,7 +196,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -24.909614 297676.86 162.16
-Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -208,7 +208,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.788e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -248,7 +248,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -25.041417 288949.18 162.88
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -260,7 +260,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -300,7 +300,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -25.169352 280467.47 163.6
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -312,7 +312,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -352,7 +352,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -25.29353 272224.45 164.32
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -364,7 +364,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -404,7 +404,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -25.414056 264213.09 165.04
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -416,7 +416,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -456,7 +456,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -25.531033 256426.59 165.76
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -468,7 +468,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -508,7 +508,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -25.644559 248858.32 166.48
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -520,7 +520,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -560,7 +560,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -25.754685 240961.63 167.2
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -572,7 +572,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -612,7 +612,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -25.861048 232444.2 167.92
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -624,7 +624,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 3.099e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -716,7 +716,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.062537 216058.22 169.36
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -728,7 +728,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 3.099e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -768,7 +768,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.157852 208177.67 170.08
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -780,7 +780,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -820,7 +820,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.249672 200497.73 170.8
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -832,7 +832,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -872,7 +872,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.338085 193012.87 171.52
-Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -884,7 +884,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.252e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -924,7 +924,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.423176 185717.72 172.24
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -936,7 +936,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -976,7 +976,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.505031 178607.08 172.96
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -988,7 +988,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1028,7 +1028,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.583731 171675.9 173.68
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1040,7 +1040,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1080,7 +1080,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.659356 164919.3 174.4
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1092,7 +1092,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1132,7 +1132,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.731982 158332.53 175.12
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1144,7 +1144,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 3.099e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1236,7 +1236,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.86854 145650.27 176.56
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1248,7 +1248,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 2.801e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1288,7 +1288,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.932617 139545.99 177.28
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1300,7 +1300,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1340,7 +1340,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -26.993984 133593.98 178
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1352,7 +1352,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1392,7 +1392,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.05271 127790.17 178.72
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1404,7 +1404,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1444,7 +1444,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.108861 122130.62 179.44
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1456,7 +1456,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.801e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1496,7 +1496,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.162499 116611.48 180.16
-Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1508,7 +1508,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.848e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1548,7 +1548,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.213689 111229.06 180.88
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1560,7 +1560,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1600,7 +1600,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.262489 105979.74 181.6
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1612,7 +1612,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1652,7 +1652,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.30896 100860.02 182.32
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1664,7 +1664,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1704,7 +1704,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.353159 95866.501 183.04
-Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1716,7 +1716,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.252e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1756,7 +1756,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.395142 90995.883 183.76
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1768,7 +1768,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.801e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1808,7 +1808,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.434962 86244.965 184.48
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1820,7 +1820,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1860,7 +1860,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.472674 81610.635 185.2
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1872,7 +1872,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1912,7 +1912,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.508329 77089.873 185.92
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1924,7 +1924,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.503e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -1964,7 +1964,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.541977 72679.744 186.64
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -1976,7 +1976,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2016,7 +2016,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.573668 68377.396 187.36
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2028,7 +2028,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2068,7 +2068,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.603449 64180.063 188.08
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2080,7 +2080,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2120,7 +2120,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.631367 60085.061 188.8
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2132,7 +2132,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2172,7 +2172,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.657467 56089.766 189.52
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2184,7 +2184,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.801e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2224,7 +2224,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.681794 52191.647 190.24
-Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2236,7 +2236,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.252e-06 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2276,7 +2276,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.70439 48388.232 190.96
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2288,7 +2288,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2328,7 +2328,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.725298 44677.126 191.68
-Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2340,7 +2340,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.848e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2380,7 +2380,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.744558 41055.991 192.4
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2392,7 +2392,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.503e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2432,7 +2432,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.762211 37522.574 193.12
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2444,7 +2444,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2484,7 +2484,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.778295 34074.66 193.84
-Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2496,7 +2496,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.252e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2536,7 +2536,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.792849 30710.111 194.56
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2548,7 +2548,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2588,7 +2588,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.805909 27426.844 195.28
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2600,7 +2600,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2640,7 +2640,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.817512 24222.839 196
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2652,7 +2652,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2692,7 +2692,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.827692 21096.122 196.72
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2704,7 +2704,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2744,7 +2744,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.836484 18044.777 197.44
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2756,7 +2756,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2796,7 +2796,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.843921 15066.943 198.16
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2808,7 +2808,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2848,7 +2848,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.850036 12160.806 198.88
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2860,7 +2860,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2900,7 +2900,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.854861 9324.6056 199.6
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2912,7 +2912,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -2952,7 +2952,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.858427 6556.6252 200.32
-Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -2964,7 +2964,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.848e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3056,7 +3056,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.861902 1218.687 201.76
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3068,7 +3068,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3108,7 +3108,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.861869 -1354.4715 202.48
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3120,7 +3120,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3160,7 +3160,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.860694 -3865.8233 203.2
-Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3172,7 +3172,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.252e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3212,7 +3212,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.858403 -6316.8674 203.92
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3224,7 +3224,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3264,7 +3264,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.855025 -8709.0557 204.64
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3276,7 +3276,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3316,7 +3316,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.850585 -11043.813 205.36
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3328,7 +3328,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3368,7 +3368,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.845108 -13322.517 206.08
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3380,7 +3380,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3420,7 +3420,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.838619 -15546.513 206.8
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3432,7 +3432,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3472,7 +3472,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.831143 -17717.114 207.52
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3484,7 +3484,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3524,7 +3524,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.822703 -19835.592 208.24
-Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3536,7 +3536,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.848e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3576,7 +3576,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.813323 -21903.187 208.96
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3588,7 +3588,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3628,7 +3628,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.803024 -23921.114 209.68
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3640,7 +3640,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3680,7 +3680,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.79183 -25890.548 210.4
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3692,7 +3692,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3732,7 +3732,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.779761 -27812.637 211.12
-Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3744,7 +3744,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.252e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3784,7 +3784,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.76684 -29688.5 211.84
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3796,7 +3796,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3836,7 +3836,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.753085 -31519.225 212.56
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3848,7 +3848,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3888,7 +3888,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.738517 -33305.874 213.28
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3900,7 +3900,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3940,7 +3940,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.723157 -35049.482 214
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -3952,7 +3952,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -3992,7 +3992,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.707022 -36751.056 214.72
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4004,7 +4004,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4044,7 +4044,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.690132 -38411.578 215.44
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4056,7 +4056,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 2.503e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4096,7 +4096,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.672509 -39943.011 216.16
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4108,7 +4108,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 3.099e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4148,7 +4148,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.654292 -41126.386 216.88
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4160,7 +4160,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4200,7 +4200,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.635551 -42275.674 217.6
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.44379e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4212,7 +4212,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 2.444e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4252,7 +4252,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.6163 -43391.703 218.32
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4264,7 +4264,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4304,7 +4304,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.596556 -44475.29 219.04
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4316,7 +4316,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4356,7 +4356,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.576332 -45527.224 219.76
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4368,7 +4368,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4408,7 +4408,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.555642 -46548.278 220.48
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4420,7 +4420,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.801e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4460,7 +4460,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.5345 -47539.199 221.2
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4472,7 +4472,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.801e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4512,7 +4512,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.512919 -48500.724 221.92
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4524,7 +4524,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4564,7 +4564,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.490913 -49433.563 222.64
-Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4576,7 +4576,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4616,7 +4616,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.468493 -50338.412 223.36
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4628,7 +4628,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4668,7 +4668,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.445674 -51215.951 224.08
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4680,7 +4680,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4720,7 +4720,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.422466 -52066.839 224.8
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4732,7 +4732,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.205e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4772,7 +4772,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.398881 -52891.72 225.52
-Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4784,7 +4784,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.431e-06 | | |100.00
+Other | | 2.623e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4824,7 +4824,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.374932 -53691.22 226.24
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4836,7 +4836,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4876,7 +4876,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.350628 -54465.954 226.96
-Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4888,7 +4888,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.669e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -4928,7 +4928,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.325983 -55216.517 227.68
-Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -4940,7 +4940,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -5032,7 +5032,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.275705 -56647.446 229.12
-Loop time of 6.55651e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -5044,7 +5044,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 6.557e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -5084,7 +5084,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.250095 -57328.932 229.84
-Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -5096,7 +5096,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 2.503e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -5136,7 +5136,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.224183 -57988.488 230.56
-Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 3.93391e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -5148,7 +5148,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.146e-06 | | |100.00
+Other | | 3.934e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -5188,7 +5188,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.197979 -58626.642 231.28
-Loop time of 1.96695e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -5200,7 +5200,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.967e-06 | | |100.00
+Other | | 2.801e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
@@ -5240,7 +5240,7 @@ WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.43745 Mbytes
Step Temp PotEng Press Volume
0 0 -27.171493 -59243.908 232
-Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -5252,7 +5252,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.384e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 2 ave 5 max 1 min
Histogram: 3 0 0 0 0 0 0 0 0 1
diff --git a/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.1 b/examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.1
similarity index 81%
rename from examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.1
rename to examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.1
index f3fdf4d1d0af2230833857c4b711fcb6472bcf05..778a9389f8e638e73be428d09a6e3201d7d6ed69 100644
--- a/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.1
+++ b/examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (7 Sep 2016)
+LAMMPS (5 Oct 2016)
# test Vashishta potential for quartz
units metal
@@ -57,20 +57,20 @@ Step Temp E_pair E_mol TotEng Press
80 1020.1046 -5207.6761 0 -5131.8572 -13488.691
90 912.75537 -5199.6508 0 -5131.8106 2715.7189
100 998.97595 -5206.1006 0 -5131.8521 6024.5628
-Loop time of 0.558684 on 1 procs for 100 steps with 576 atoms
+Loop time of 0.57105 on 1 procs for 100 steps with 576 atoms
-Performance: 15.465 ns/day, 1.552 hours/ns, 178.992 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 15.130 ns/day, 1.586 hours/ns, 175.116 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.47882 | 0.47882 | 0.47882 | 0.0 | 85.71
-Neigh | 0.07425 | 0.07425 | 0.07425 | 0.0 | 13.29
-Comm | 0.0038991 | 0.0038991 | 0.0038991 | 0.0 | 0.70
-Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02
-Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.17
-Other | | 0.0006537 | | | 0.12
+Pair | 0.49037 | 0.49037 | 0.49037 | 0.0 | 85.87
+Neigh | 0.075116 | 0.075116 | 0.075116 | 0.0 | 13.15
+Comm | 0.0039296 | 0.0039296 | 0.0039296 | 0.0 | 0.69
+Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02
+Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.16
+Other | | 0.0006287 | | | 0.11
Nlocal: 576 ave 576 max 576 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.4 b/examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.4
similarity index 83%
rename from examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.4
rename to examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.4
index ce71b70425676406b8daefb60c87dcb5dbf44db9..6a1af807246377f9ebb27ee273b6fa63774c2fbd 100644
--- a/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.4
+++ b/examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (7 Sep 2016)
+LAMMPS (5 Oct 2016)
# test Vashishta potential for quartz
units metal
@@ -57,20 +57,20 @@ Step Temp E_pair E_mol TotEng Press
80 1020.1046 -5207.6761 0 -5131.8572 -13488.691
90 912.75537 -5199.6508 0 -5131.8106 2715.7189
100 998.97595 -5206.1006 0 -5131.8521 6024.5628
-Loop time of 0.168748 on 4 procs for 100 steps with 576 atoms
+Loop time of 0.16443 on 4 procs for 100 steps with 576 atoms
-Performance: 51.201 ns/day, 0.469 hours/ns, 592.599 timesteps/s
+Performance: 52.545 ns/day, 0.457 hours/ns, 608.161 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.12804 | 0.13513 | 0.1384 | 1.1 | 80.08
-Neigh | 0.01754 | 0.017732 | 0.017853 | 0.1 | 10.51
-Comm | 0.011786 | 0.014872 | 0.021839 | 3.3 | 8.81
-Output | 0.00026298 | 0.00027776 | 0.00031996 | 0.1 | 0.16
-Modify | 0.00025988 | 0.00027919 | 0.00029302 | 0.1 | 0.17
-Other | | 0.0004623 | | | 0.27
+Pair | 0.12531 | 0.13171 | 0.13599 | 1.1 | 80.10
+Neigh | 0.017477 | 0.017983 | 0.018685 | 0.3 | 10.94
+Comm | 0.0094879 | 0.01374 | 0.020683 | 3.8 | 8.36
+Output | 0.00022864 | 0.00025094 | 0.00027585 | 0.1 | 0.15
+Modify | 0.00027609 | 0.00028592 | 0.00029564 | 0.0 | 0.17
+Other | | 0.0004643 | | | 0.28
Nlocal: 144 ave 146 max 143 min
Histogram: 2 0 0 1 0 0 0 0 0 1
diff --git a/examples/voronoi/log.15Feb16.voronoi.2d.g++.1 b/examples/voronoi/log.5Oct16.voronoi.2d.g++.1
similarity index 91%
rename from examples/voronoi/log.15Feb16.voronoi.2d.g++.1
rename to examples/voronoi/log.5Oct16.voronoi.2d.g++.1
index d41da713c150b072295fe9fe205c16c8259f03ec..4366a725ca90beca9c2f1d080e2e70a9291fea4f 100644
--- a/examples/voronoi/log.15Feb16.voronoi.2d.g++.1
+++ b/examples/voronoi/log.5Oct16.voronoi.2d.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Test volume definitions for 2d and finite systems
variable rcut equal 10.0
@@ -63,9 +63,9 @@ Neighbor list info ...
master list distance cutoff = 12
ghost atom cutoff = 20
Memory usage per processor = 2.37519 Mbytes
-volvor volsys Volume err
+c_volvor v_volsys Volume v_err
277.12813 277.12813 27.712813 5.6843419e-14
-Loop time of 3.09944e-06 on 1 procs for 0 steps with 32 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -77,7 +77,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 3.099e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -100,9 +100,9 @@ change_box all boundary f f p
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 7.05652 Mbytes
-volvor volsys Volume err
+c_volvor v_volsys Volume v_err
277.12813 277.12813 27.712813 3.4106051e-13
-Loop time of 0 on 1 procs for 0 steps with 32 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -114,7 +114,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/voronoi/log.15Feb16.voronoi.2d.g++.4 b/examples/voronoi/log.5Oct16.voronoi.2d.g++.4
similarity index 91%
rename from examples/voronoi/log.15Feb16.voronoi.2d.g++.4
rename to examples/voronoi/log.5Oct16.voronoi.2d.g++.4
index db3f2a8bc1ec7b26dbf6373c532897397f1c3756..bdf134225c881ed64d4ba0b260dee091e1ec4c06 100644
--- a/examples/voronoi/log.15Feb16.voronoi.2d.g++.4
+++ b/examples/voronoi/log.5Oct16.voronoi.2d.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Test volume definitions for 2d and finite systems
variable rcut equal 10.0
@@ -63,9 +63,9 @@ Neighbor list info ...
master list distance cutoff = 12
ghost atom cutoff = 20
Memory usage per processor = 2.41069 Mbytes
-volvor volsys Volume err
+c_volvor v_volsys Volume v_err
277.12813 277.12813 27.712813 5.1159077e-13
-Loop time of 6.19888e-06 on 4 procs for 0 steps with 32 atoms
+Loop time of 4.05312e-06 on 4 procs for 0 steps with 32 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -77,7 +77,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 6.199e-06 | | |100.00
+Other | | 4.053e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -100,9 +100,9 @@ change_box all boundary f f p
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 7.04625 Mbytes
-volvor volsys Volume err
+c_volvor v_volsys Volume v_err
277.12813 277.12813 27.712813 3.4106051e-13
-Loop time of 2.86102e-06 on 4 procs for 0 steps with 32 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 32 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -114,7 +114,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.861e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/voronoi/log.15Feb16.voronoi.data.g++.1 b/examples/voronoi/log.5Oct16.voronoi.data.g++.1
similarity index 94%
rename from examples/voronoi/log.15Feb16.voronoi.data.g++.1
rename to examples/voronoi/log.5Oct16.voronoi.data.g++.1
index 01908e356c35ecdce16d42d7eb159c70543d1889..c3d5e2cc82ce934d5980a11341bd20aa18779042 100644
--- a/examples/voronoi/log.15Feb16.voronoi.data.g++.1
+++ b/examples/voronoi/log.5Oct16.voronoi.data.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Exercise different output data options
variable len equal 4.0
@@ -71,9 +71,9 @@ Neighbor list info ...
master list distance cutoff = 3.5
ghost atom cutoff = 3.5
Memory usage per processor = 9.40674 Mbytes
-volvor volsys Volume err v1[3] v1[4] v1[5] v1[6] v1[7]
+c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
277.12813 277.12813 27.712813 3.9790393e-13 0 186 12 36 0
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 32 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -85,7 +85,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -130,9 +130,9 @@ thermo 1
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.15503 Mbytes
-sumarea v2[3] v2[4] v2[5] v2[6] v2[7]
+c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
1215.0706 0 186 12 36 0
-Loop time of 0 on 1 procs for 0 steps with 32 atoms
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 32 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -144,7 +144,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0 | | | 0.00
+Other | | 1.192e-06 | | |100.00
Nlocal: 32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/voronoi/log.15Feb16.voronoi.data.g++.4 b/examples/voronoi/log.5Oct16.voronoi.data.g++.4
similarity index 91%
rename from examples/voronoi/log.15Feb16.voronoi.data.g++.4
rename to examples/voronoi/log.5Oct16.voronoi.data.g++.4
index 45742da07d18c5027676e3f5e79271b9669138b0..097ba91347f060b1feec216e0d58906f39e1459d 100644
--- a/examples/voronoi/log.15Feb16.voronoi.data.g++.4
+++ b/examples/voronoi/log.5Oct16.voronoi.data.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Exercise different output data options
variable len equal 4.0
@@ -71,9 +71,9 @@ Neighbor list info ...
master list distance cutoff = 3.5
ghost atom cutoff = 3.5
Memory usage per processor = 9.29039 Mbytes
-volvor volsys Volume err v1[3] v1[4] v1[5] v1[6] v1[7]
+c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
277.12813 277.12813 27.712813 3.4106051e-13 0 186 12 36 0
-Loop time of 3.99351e-06 on 4 procs for 0 steps with 32 atoms
+Loop time of 5.00679e-06 on 4 procs for 0 steps with 32 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -85,7 +85,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 3.994e-06 | | |100.00
+Other | | 5.007e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -130,9 +130,9 @@ thermo 1
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
Memory usage per processor = 8.03996 Mbytes
-sumarea v2[3] v2[4] v2[5] v2[6] v2[7]
+c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7]
1215.0706 0 186 12 36 0
-Loop time of 2.86102e-06 on 4 procs for 0 steps with 32 atoms
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 32 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -144,7 +144,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.861e-06 | | |100.00
+Other | | 1.907e-06 | | |100.00
Nlocal: 8 ave 8 max 8 min
Histogram: 4 0 0 0 0 0 0 0 0 0
diff --git a/examples/voronoi/log.15Feb16.voronoi.g++.1 b/examples/voronoi/log.5Oct16.voronoi.g++.1
similarity index 86%
rename from examples/voronoi/log.15Feb16.voronoi.g++.1
rename to examples/voronoi/log.5Oct16.voronoi.g++.1
index a9b327aa07c84b5c7187c25dfdb612385b476c60..b76e99038ed4bc1202dabf1a6887baee3f04de33 100644
--- a/examples/voronoi/log.15Feb16.voronoi.g++.1
+++ b/examples/voronoi/log.5Oct16.voronoi.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Test of Kawasaki Dynamics on LJ test system
units metal
@@ -68,10 +68,10 @@ Neighbor list info ...
master list distance cutoff = 2.3
ghost atom cutoff = 5
binsize = 1.15 -> bins = 9 9 9
-Memory usage per processor = 8.24398 Mbytes
-r0
+Memory usage per processor = 8.74398 Mbytes
+c_r0
1000
-Loop time of 1.90735e-06 on 1 procs for 0 steps with 4000 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -83,7 +83,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -115,10 +115,10 @@ variable t2a equal c_r0
variable t2b equal c_r1
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 8.24398 Mbytes
-r0 r1
+Memory usage per processor = 8.74398 Mbytes
+c_r0 c_r1
1000 0
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
+Loop time of 0 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -130,7 +130,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.537e-07 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -163,10 +163,10 @@ thermo_style custom c_r0
variable t3 equal c_r0
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 8.24398 Mbytes
-r0
+Memory usage per processor = 8.74398 Mbytes
+c_r0
1000
-Loop time of 1.90735e-06 on 1 procs for 0 steps with 4000 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -178,7 +178,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.907e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -205,24 +205,24 @@ compute v1 type2 voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 6.03036 Mbytes
-v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
+Memory usage per processor = 6.53036 Mbytes
+c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 12000 0 0 0
0 0 0 12000 0 0 0
-Loop time of 0.454023 on 1 procs for 1 steps with 4000 atoms
+Loop time of 0.454686 on 1 procs for 1 steps with 4000 atoms
-Performance: 0.190 ns/day, 126.118 hours/ns, 2.203 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.190 ns/day, 126.302 hours/ns, 2.199 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0059121 | 0.0059121 | 0.0059121 | 0.0 | 1.30
+Pair | 0.0058758 | 0.0058758 | 0.0058758 | 0.0 | 1.29
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.04
-Output | 0.44782 | 0.44782 | 0.44782 | 0.0 | 98.63
-Modify | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00
-Other | | 8.702e-05 | | | 0.02
+Comm | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.04
+Output | 0.44856 | 0.44856 | 0.44856 | 0.0 | 98.65
+Modify | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 0.00
+Other | | 6.723e-05 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -243,24 +243,24 @@ compute v1 all voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 6.03036 Mbytes
-v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
+Memory usage per processor = 6.53036 Mbytes
+c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 48000 0 0 0
0 0 0 48000 0 0 0
-Loop time of 0.473173 on 1 procs for 1 steps with 4000 atoms
+Loop time of 0.474271 on 1 procs for 1 steps with 4000 atoms
-Performance: 0.183 ns/day, 131.437 hours/ns, 2.113 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.182 ns/day, 131.742 hours/ns, 2.108 timesteps/s
+100.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.005954 | 0.005954 | 0.005954 | 0.0 | 1.26
+Pair | 0.005832 | 0.005832 | 0.005832 | 0.0 | 1.23
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.05
-Output | 0.46687 | 0.46687 | 0.46687 | 0.0 | 98.67
-Modify | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00
-Other | | 0.0001042 | | | 0.02
+Comm | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.04
+Output | 0.46822 | 0.46822 | 0.46822 | 0.0 | 98.72
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 5.007e-05 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -284,24 +284,24 @@ compute v1 all voronoi/atom edge_histo 8 edge_threshold 0.1
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 6.03036 Mbytes
-v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
+Memory usage per processor = 6.53036 Mbytes
+c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 48000 0 0 0
0 0 0 48000 0 0 0
-Loop time of 0.471937 on 1 procs for 1 steps with 4000 atoms
+Loop time of 0.465207 on 1 procs for 1 steps with 4000 atoms
-Performance: 0.183 ns/day, 131.094 hours/ns, 2.119 timesteps/s
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.186 ns/day, 129.224 hours/ns, 2.150 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0062199 | 0.0062199 | 0.0062199 | 0.0 | 1.32
+Pair | 0.006129 | 0.006129 | 0.006129 | 0.0 | 1.32
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.05
-Output | 0.46539 | 0.46539 | 0.46539 | 0.0 | 98.61
-Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 9.823e-05 | | | 0.02
+Comm | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04
+Output | 0.45886 | 0.45886 | 0.45886 | 0.0 | 98.64
+Modify | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00
+Other | | 4.482e-05 | | | 0.01
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -330,24 +330,24 @@ compute v1 all voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 6.03036 Mbytes
-v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
+Memory usage per processor = 6.53036 Mbytes
+c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 12000 0 16000 0
0 0 0 12000 0 16000 0
-Loop time of 0.211795 on 1 procs for 1 steps with 2000 atoms
+Loop time of 0.196673 on 1 procs for 1 steps with 2000 atoms
-Performance: 0.408 ns/day, 58.832 hours/ns, 4.722 timesteps/s
-100.1% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 0.439 ns/day, 54.631 hours/ns, 5.085 timesteps/s
+100.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0014911 | 0.0014911 | 0.0014911 | 0.0 | 0.70
+Pair | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.75
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.04
-Output | 0.21018 | 0.21018 | 0.21018 | 0.0 | 99.24
+Comm | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04
+Output | 0.19509 | 0.19509 | 0.19509 | 0.0 | 99.20
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 3.695e-05 | | | 0.02
+Other | | 1.907e-05 | | | 0.01
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -398,10 +398,10 @@ thermo_style custom c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 6.03036 Mbytes
-r0 r1 d5a d5b d5c d5d
+Memory usage per processor = 6.53036 Mbytes
+c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4000 1 1 1 1
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms
+Loop time of 0 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -413,7 +413,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 0 | | | 0.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -465,10 +465,10 @@ set atom 13 x 4.4500000000000001776 y 6.4500000000000001776 z 0.4500000000000000
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 6.53036 Mbytes
-r0 r1 d5a d5b d5c d5d
+Memory usage per processor = 7.03036 Mbytes
+c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4002 0 2 2 2
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -480,7 +480,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -512,8 +512,8 @@ set atom 13 x 3.25 y 0.25 z 0.25
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 6.53036 Mbytes
-r0 r1 d5a d5b d5c d5d
+Memory usage per processor = 7.03036 Mbytes
+c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4000 1 1 1 1
Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
@@ -578,10 +578,10 @@ Neighbor list info ...
master list distance cutoff = 2.3
ghost atom cutoff = 5
binsize = 1.15 -> bins = 14 9 9
-Memory usage per processor = 11.5794 Mbytes
-r0
+Memory usage per processor = 12.5794 Mbytes
+c_r0
1000
-Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms
0.0% CPU use with 1 MPI tasks x no OpenMP threads
@@ -593,7 +593,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 1.192e-06 | | |100.00
+Other | | 9.537e-07 | | |100.00
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -616,4 +616,4 @@ undump d1
print TEST_DONE
TEST_DONE
-Total wall time: 0:00:30
+Total wall time: 0:00:06
diff --git a/examples/voronoi/log.15Feb16.voronoi.g++.4 b/examples/voronoi/log.5Oct16.voronoi.g++.4
similarity index 84%
rename from examples/voronoi/log.15Feb16.voronoi.g++.4
rename to examples/voronoi/log.5Oct16.voronoi.g++.4
index 3421794483b707f4e7296ecf2fd832808d4f4a31..ba5dfa48c0fe21f1985d72e145b329d63298ebd5 100644
--- a/examples/voronoi/log.15Feb16.voronoi.g++.4
+++ b/examples/voronoi/log.5Oct16.voronoi.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (15 Feb 2016)
+LAMMPS (5 Oct 2016)
# Test of Kawasaki Dynamics on LJ test system
units metal
@@ -68,10 +68,10 @@ Neighbor list info ...
master list distance cutoff = 2.3
ghost atom cutoff = 5
binsize = 1.15 -> bins = 9 9 9
-Memory usage per processor = 7.70003 Mbytes
-r0
+Memory usage per processor = 8.20003 Mbytes
+c_r0
1000
-Loop time of 5.96046e-06 on 4 procs for 0 steps with 4000 atoms
+Loop time of 1.29938e-05 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -83,7 +83,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 5.96e-06 | | |100.00
+Other | | 1.299e-05 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -115,10 +115,10 @@ variable t2a equal c_r0
variable t2b equal c_r1
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 7.70003 Mbytes
-r0 r1
+Memory usage per processor = 8.20003 Mbytes
+c_r0 c_r1
1000 0
-Loop time of 3.09944e-06 on 4 procs for 0 steps with 4000 atoms
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -130,7 +130,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 3.099e-06 | | |100.00
+Other | | 1.669e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -163,8 +163,8 @@ thermo_style custom c_r0
variable t3 equal c_r0
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 7.70003 Mbytes
-r0
+Memory usage per processor = 8.20003 Mbytes
+c_r0
1000
Loop time of 2.86102e-06 on 4 procs for 0 steps with 4000 atoms
@@ -205,24 +205,24 @@ compute v1 type2 voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 5.64663 Mbytes
-v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
+Memory usage per processor = 6.14663 Mbytes
+c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 12000 0 0 0
0 0 0 12000 0 0 0
-Loop time of 0.262419 on 4 procs for 1 steps with 4000 atoms
+Loop time of 0.277843 on 4 procs for 1 steps with 4000 atoms
-Performance: 0.329 ns/day, 72.894 hours/ns, 3.811 timesteps/s
-100.0% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.311 ns/day, 77.179 hours/ns, 3.599 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0015318 | 0.0015455 | 0.0015759 | 0.0 | 0.59
+Pair | 0.0014799 | 0.0015165 | 0.001543 | 0.1 | 0.55
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00056005 | 0.00060356 | 0.00064278 | 0.2 | 0.23
-Output | 0.26013 | 0.26017 | 0.2602 | 0.0 | 99.14
-Modify | 0 | 1.2517e-06 | 2.1458e-06 | 0.1 | 0.00
-Other | | 9.871e-05 | | | 0.04
+Comm | 0.00051594 | 0.00054592 | 0.00059509 | 0.1 | 0.20
+Output | 0.27569 | 0.27571 | 0.27571 | 0.0 | 99.23
+Modify | 0 | 4.7684e-07 | 9.5367e-07 | 0.1 | 0.00
+Other | | 7.474e-05 | | | 0.03
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -243,24 +243,24 @@ compute v1 all voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 5.64663 Mbytes
-v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
+Memory usage per processor = 6.14663 Mbytes
+c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 48000 0 0 0
0 0 0 48000 0 0 0
-Loop time of 0.27636 on 4 procs for 1 steps with 4000 atoms
+Loop time of 0.275933 on 4 procs for 1 steps with 4000 atoms
-Performance: 0.313 ns/day, 76.767 hours/ns, 3.618 timesteps/s
-100.0% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.313 ns/day, 76.648 hours/ns, 3.624 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0015159 | 0.001533 | 0.001559 | 0.0 | 0.55
+Pair | 0.001452 | 0.0014912 | 0.0015581 | 0.1 | 0.54
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00051785 | 0.00055867 | 0.00060701 | 0.1 | 0.20
-Output | 0.27416 | 0.2742 | 0.27422 | 0.0 | 99.22
-Modify | 0 | 1.0729e-06 | 1.9073e-06 | 0.1 | 0.00
-Other | | 6.926e-05 | | | 0.03
+Comm | 0.00044107 | 0.00050235 | 0.00053501 | 0.2 | 0.18
+Output | 0.27389 | 0.2739 | 0.27391 | 0.0 | 99.26
+Modify | 0 | 4.7684e-07 | 9.5367e-07 | 0.1 | 0.00
+Other | | 3.755e-05 | | | 0.01
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -284,24 +284,24 @@ compute v1 all voronoi/atom edge_histo 8 edge_threshold 0.1
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 5.64663 Mbytes
-v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
+Memory usage per processor = 6.14663 Mbytes
+c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 48000 0 0 0
0 0 0 48000 0 0 0
-Loop time of 0.272119 on 4 procs for 1 steps with 4000 atoms
+Loop time of 0.274319 on 4 procs for 1 steps with 4000 atoms
-Performance: 0.318 ns/day, 75.589 hours/ns, 3.675 timesteps/s
-99.8% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.315 ns/day, 76.200 hours/ns, 3.645 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.0015891 | 0.0015998 | 0.0016181 | 0.0 | 0.59
+Pair | 0.001529 | 0.0015675 | 0.0016341 | 0.1 | 0.57
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00053191 | 0.00055522 | 0.00059175 | 0.1 | 0.20
-Output | 0.26986 | 0.2699 | 0.26992 | 0.0 | 99.18
-Modify | 0 | 2.3842e-07 | 9.5367e-07 | 0.1 | 0.00
-Other | | 6.658e-05 | | | 0.02
+Comm | 0.00042391 | 0.00048423 | 0.00051594 | 0.2 | 0.18
+Output | 0.27222 | 0.27223 | 0.27224 | 0.0 | 99.24
+Modify | 0 | 4.7684e-07 | 9.5367e-07 | 0.1 | 0.00
+Other | | 3.517e-05 | | | 0.01
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -330,24 +330,24 @@ compute v1 all voronoi/atom edge_histo 8
thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
run 1
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 5.64663 Mbytes
-v1[1] v1[2] v1[3] v1[4] v1[5] v1[6] v1[7]
+Memory usage per processor = 6.14663 Mbytes
+c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7]
0 0 0 12000 0 16000 0
0 0 0 12000 0 16000 0
-Loop time of 0.120695 on 4 procs for 1 steps with 2000 atoms
+Loop time of 0.119681 on 4 procs for 1 steps with 2000 atoms
-Performance: 0.716 ns/day, 33.526 hours/ns, 8.285 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 0.722 ns/day, 33.245 hours/ns, 8.356 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.00037694 | 0.00038201 | 0.00039315 | 0.0 | 0.32
+Pair | 0.00036597 | 0.00036877 | 0.00037217 | 0.0 | 0.31
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.00030208 | 0.00031257 | 0.00033903 | 0.1 | 0.26
-Output | 0.11993 | 0.11996 | 0.11997 | 0.0 | 99.39
-Modify | 0 | 7.1526e-07 | 1.9073e-06 | 0.1 | 0.00
-Other | | 4.16e-05 | | | 0.03
+Comm | 0.0002737 | 0.00027668 | 0.00027895 | 0.0 | 0.23
+Output | 0.11901 | 0.11902 | 0.11902 | 0.0 | 99.45
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.681e-05 | | | 0.01
Nlocal: 500 ave 500 max 500 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -398,10 +398,10 @@ thermo_style custom c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 5.64663 Mbytes
-r0 r1 d5a d5b d5c d5d
+Memory usage per processor = 6.14663 Mbytes
+c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4000 1 1 1 1
-Loop time of 2.86102e-06 on 4 procs for 0 steps with 4000 atoms
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -413,7 +413,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.861e-06 | | |100.00
+Other | | 2.146e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -465,12 +465,12 @@ set atom 13 x 4.4500000000000001776 y 1.4499999999999999556 z 1.4499999999999999
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 6.14663 Mbytes
-r0 r1 d5a d5b d5c d5d
+Memory usage per processor = 6.64663 Mbytes
+c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4002 0 2 2 2
-Loop time of 2.74181e-06 on 4 procs for 0 steps with 4000 atoms
+Loop time of 4.41074e-06 on 4 procs for 0 steps with 4000 atoms
-0.0% CPU use with 4 MPI tasks x no OpenMP threads
+5662.3% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
@@ -480,7 +480,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.742e-06 | | |100.00
+Other | | 4.411e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -512,10 +512,10 @@ set atom 13 x 3.25 y 0.25 z 0.25
run 0
WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-Memory usage per processor = 6.14663 Mbytes
-r0 r1 d5a d5b d5c d5d
+Memory usage per processor = 6.64663 Mbytes
+c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d
4000 4000 1 1 1 1
-Loop time of 2.6226e-06 on 4 procs for 0 steps with 4000 atoms
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -527,7 +527,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 2.623e-06 | | |100.00
+Other | | 2.384e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -578,10 +578,10 @@ Neighbor list info ...
master list distance cutoff = 2.3
ghost atom cutoff = 5
binsize = 1.15 -> bins = 14 9 9
-Memory usage per processor = 7.70784 Mbytes
-r0
- 250
-Loop time of 4.29153e-06 on 4 procs for 0 steps with 4000 atoms
+Memory usage per processor = 8.20784 Mbytes
+c_r0
+ 1000
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 4000 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
@@ -593,7 +593,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 4.292e-06 | | |100.00
+Other | | 2.861e-06 | | |100.00
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -607,7 +607,7 @@ Ave neighs/atom = 108
Neighbor list builds = 0
Dangerous builds = 0
print "TEST_6 $(round((v_t6-1000)/10))% Error. Sum of all voronoi cells is the triclinic simulation cell volume"
-TEST_6 -75% Error. Sum of all voronoi cells is the triclinic simulation cell volume
+TEST_6 0% Error. Sum of all voronoi cells is the triclinic simulation cell volume
uncompute v1
uncompute r0
undump d1
@@ -616,4 +616,4 @@ undump d1
print TEST_DONE
TEST_DONE
-Total wall time: 0:00:11
+Total wall time: 0:00:03