From 944289b018a70c885188b3acbed8eef7e330a20c Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 13 Sep 2016 14:45:53 -0600
Subject: [PATCH] final version of pair vashishta/table
---
doc/html/pair_vashishta.html | 35 +-
doc/src/pair_vashishta.txt | 36 +-
examples/vashishta/in.vashishta.inp | 75 +
examples/vashishta/in.vashishta.sio2 | 28 +
examples/vashishta/in.vashishta.table.inp | 75 +
examples/vashishta/in.vashishta.table.sio2 | 30 +
.../vashishta/log.13Sep16.vashishta.inp.g++.1 | 5276 +++++++++++++++++
.../vashishta/log.13Sep16.vashishta.inp.g++.4 | 5276 +++++++++++++++++
.../log.13Sep16.vashishta.sio2.g++.1 | 86 +
.../log.13Sep16.vashishta.sio2.g++.4 | 86 +
.../log.13Sep16.vashishta.table.inp.g++.1 | 5276 +++++++++++++++++
.../log.13Sep16.vashishta.table.inp.g++.4 | 5276 +++++++++++++++++
.../log.13Sep16.vashishta.table.sio2.g++.1 | 89 +
.../log.13Sep16.vashishta.table.sio2.g++.4 | 89 +
14 files changed, 21694 insertions(+), 39 deletions(-)
create mode 100644 examples/vashishta/in.vashishta.inp
create mode 100644 examples/vashishta/in.vashishta.sio2
create mode 100644 examples/vashishta/in.vashishta.table.inp
create mode 100644 examples/vashishta/in.vashishta.table.sio2
create mode 100644 examples/vashishta/log.13Sep16.vashishta.inp.g++.1
create mode 100644 examples/vashishta/log.13Sep16.vashishta.inp.g++.4
create mode 100644 examples/vashishta/log.13Sep16.vashishta.sio2.g++.1
create mode 100644 examples/vashishta/log.13Sep16.vashishta.sio2.g++.4
create mode 100644 examples/vashishta/log.13Sep16.vashishta.table.inp.g++.1
create mode 100644 examples/vashishta/log.13Sep16.vashishta.table.inp.g++.4
create mode 100644 examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.1
create mode 100644 examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.4
diff --git a/doc/html/pair_vashishta.html b/doc/html/pair_vashishta.html
index 8e8b48c9c2..dda2db7423 100644
--- a/doc/html/pair_vashishta.html
+++ b/doc/html/pair_vashishta.html
@@ -145,12 +145,8 @@ pair_style style args
<li>args = list of arguments for a particular style</li>
</ul>
<pre class="literal-block">
-<em>vashishta</em> args = none
-<em>vashishta/omp</em> args = none
-<em>vashishta/table</em> args = Ntable cutinner
- Ntable = # of tabulation points
- cutinner = tablulate from cutinner to cutoff
-<em>vashishta/table/omp</em> args = Ntable cutinner
+<em>vashishta</em> or <em>vashishta/omp</em> args = none
+<em>vashishta/table</em> or <em>vashishta/table/omp</em> args = Ntable cutinner
Ntable = # of tabulation points
cutinner = tablulate from cutinner to cutoff
</pre>
@@ -169,13 +165,13 @@ pair_coeff * * SiC.vashishta Si C
<div class="section" id="description">
<h2>Description</h2>
<p>The <em>vashishta</em> and <em>vashishta/table</em> styles compute the combined
-2-body and 3-body family of potentials developed in the group of
-Vashishta and co-workers. By combining repulsive, screened Coulombic,
-screened charge-dipole, and dispersion interactions with a bond-angle
-energy based on the Stillinger-Weber potential, this potential has
-been used to describe a variety of inorganic compounds, including SiO2
-<a class="reference internal" href="#vashishta1990"><span class="std std-ref">Vashishta1990</span></a>, SiC <a class="reference internal" href="#vashishta2007"><span class="std std-ref">Vashishta2007</span></a>,
-and InP <a class="reference internal" href="#branicio2009"><span class="std std-ref">Branicio2009</span></a>.</p>
+2-body and 3-body family of potentials developed in the group of Priya
+Vashishta and collaborators. By combining repulsive, screened
+Coulombic, screened charge-dipole, and dispersion interactions with a
+bond-angle energy based on the Stillinger-Weber potential, this
+potential has been used to describe a variety of inorganic compounds,
+including SiO2 <a class="reference internal" href="#vashishta1990"><span class="std std-ref">Vashishta1990</span></a>, SiC
+<a class="reference internal" href="#vashishta2007"><span class="std std-ref">Vashishta2007</span></a>, and InP <a class="reference internal" href="#branicio2009"><span class="std std-ref">Branicio2009</span></a>.</p>
<p>The potential for the energy U of a system of atoms is</p>
<img alt="_images/pair_vashishta.jpg" class="align-center" src="_images/pair_vashishta.jpg" />
<p>where we follow the notation used in <a class="reference internal" href="#branicio2009"><span class="std std-ref">Branicio2009</span></a>.
@@ -323,16 +319,17 @@ script that reads a restart file.</p>
<hr class="docutils" />
<div class="section" id="restrictions">
<h2>Restrictions</h2>
-<p>This pair style is part of the MANYBODY package. It is only enabled
-if LAMMPS was built with that package (which it is by default). See
-the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
-<p>This pair style requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be “on”
+<p>These pair style are part of the MANYBODY package. They is only
+enabled if LAMMPS was built with that package (which it is by
+default). See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section
+for more info.</p>
+<p>These pair styles requires the <a class="reference internal" href="newton.html"><span class="doc">newton</span></a> setting to be “on”
for pair interactions.</p>
<p>The Vashishta potential files provided with LAMMPS (see the potentials
directory) are parameterized for metal <a class="reference internal" href="units.html"><span class="doc">units</span></a>. You can
use the Vashishta potential with any LAMMPS units, but you would need
-to create your own Vashishta potential file with coefficients listed
-in the appropriate units if your simulation doesn’t use “metal” units.</p>
+to create your own potential file with coefficients listed in the
+appropriate units if your simulation doesn’t use “metal” units.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands</h2>
diff --git a/doc/src/pair_vashishta.txt b/doc/src/pair_vashishta.txt
index 829b0b45cb..65d4b270cd 100644
--- a/doc/src/pair_vashishta.txt
+++ b/doc/src/pair_vashishta.txt
@@ -17,12 +17,8 @@ pair_style style args :pre
style = {vashishta} or {vashishta/table} or {vashishta/omp} or {vashishta/table/omp}
args = list of arguments for a particular style :ul
- {vashishta} args = none
- {vashishta/omp} args = none
- {vashishta/table} args = Ntable cutinner
- Ntable = # of tabulation points
- cutinner = tablulate from cutinner to cutoff
- {vashishta/table/omp} args = Ntable cutinner
+ {vashishta} or {vashishta/omp} args = none
+ {vashishta/table} or {vashishta/table/omp} args = Ntable cutinner
Ntable = # of tabulation points
cutinner = tablulate from cutinner to cutoff :pre
@@ -37,13 +33,13 @@ pair_coeff * * SiC.vashishta Si C :pre
[Description:]
The {vashishta} and {vashishta/table} styles compute the combined
-2-body and 3-body family of potentials developed in the group of
-Vashishta and co-workers. By combining repulsive, screened Coulombic,
-screened charge-dipole, and dispersion interactions with a bond-angle
-energy based on the Stillinger-Weber potential, this potential has
-been used to describe a variety of inorganic compounds, including SiO2
-"Vashishta1990"_#Vashishta1990, SiC "Vashishta2007"_#Vashishta2007,
-and InP "Branicio2009"_#Branicio2009.
+2-body and 3-body family of potentials developed in the group of Priya
+Vashishta and collaborators. By combining repulsive, screened
+Coulombic, screened charge-dipole, and dispersion interactions with a
+bond-angle energy based on the Stillinger-Weber potential, this
+potential has been used to describe a variety of inorganic compounds,
+including SiO2 "Vashishta1990"_#Vashishta1990, SiC
+"Vashishta2007"_#Vashishta2007, and InP "Branicio2009"_#Branicio2009.
The potential for the energy U of a system of atoms is
@@ -215,18 +211,19 @@ This pair style can only be used via the {pair} keyword of the
[Restrictions:]
-This pair style is part of the MANYBODY package. It is 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 style are part of the MANYBODY package. They is 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.
-This pair style requires the "newton"_newton.html setting to be "on"
+These pair styles requires the "newton"_newton.html setting to be "on"
for pair interactions.
The Vashishta potential files provided with LAMMPS (see the potentials
directory) are parameterized for metal "units"_units.html. You can
use the Vashishta potential with any LAMMPS units, but you would need
-to create your own Vashishta potential file with coefficients listed
-in the appropriate units if your simulation doesn't use "metal" units.
+to create your own potential file with coefficients listed in the
+appropriate units if your simulation doesn't use "metal" units.
[Related commands:]
@@ -247,4 +244,3 @@ J. P. Rino. J. Appl. Phys. 101, 103515 (2007).
:link(Branicio2009)
[(Branicio2009)] Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed
Matter 21 (2009) 095002
-
diff --git a/examples/vashishta/in.vashishta.inp b/examples/vashishta/in.vashishta.inp
new file mode 100644
index 0000000000..41a87345d9
--- /dev/null
+++ b/examples/vashishta/in.vashishta.inp
@@ -0,0 +1,75 @@
+# 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 ${volatom_min}^(1/3)*2
+variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
+variable scale equal (${delta}/v_volatom+1)^(1/3)
+
+# set up 8 atom InP zincblende unit cell
+
+lattice diamond ${amin}
+
+region box prism &
+ 0 1 &
+ 0 1 &
+ 0 1 &
+ 0 0 0
+
+create_box 2 box
+
+create_atoms 1 box &
+ basis 5 2 &
+ basis 6 2 &
+ basis 7 2 &
+ basis 8 2
+
+mass 1 114.76
+mass 2 30.98
+
+# choose potential
+
+pair_style vashishta
+pair_coeff * * InP.vashishta In P
+
+# 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}
+
+# loop over range of volumes
+
+label loop
+variable i loop ${ndelta}
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+
+next i
+jump SELF loop
diff --git a/examples/vashishta/in.vashishta.sio2 b/examples/vashishta/in.vashishta.sio2
new file mode 100644
index 0000000000..885eb61a7f
--- /dev/null
+++ b/examples/vashishta/in.vashishta.sio2
@@ -0,0 +1,28 @@
+# test Vashishta potential for quartz
+
+units metal
+boundary p p p
+
+atom_style atomic
+
+read_data data.quartz
+
+replicate 4 4 4
+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
+
+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
+
diff --git a/examples/vashishta/in.vashishta.table.inp b/examples/vashishta/in.vashishta.table.inp
new file mode 100644
index 0000000000..954e366477
--- /dev/null
+++ b/examples/vashishta/in.vashishta.table.inp
@@ -0,0 +1,75 @@
+# 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 ${volatom_min}^(1/3)*2
+variable delta equal (${volatom_max}-${volatom_min})/${ndelta}
+variable scale equal (${delta}/v_volatom+1)^(1/3)
+
+# set up 8 atom InP zincblende unit cell
+
+lattice diamond ${amin}
+
+region box prism &
+ 0 1 &
+ 0 1 &
+ 0 1 &
+ 0 0 0
+
+create_box 2 box
+
+create_atoms 1 box &
+ basis 5 2 &
+ basis 6 2 &
+ basis 7 2 &
+ basis 8 2
+
+mass 1 114.76
+mass 2 30.98
+
+# choose potential
+
+pair_style vashishta/table 100000 0.2
+pair_coeff * * InP.vashishta In P
+
+# 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}
+
+# loop over range of volumes
+
+label loop
+variable i loop ${ndelta}
+
+change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+
+next i
+jump SELF loop
diff --git a/examples/vashishta/in.vashishta.table.sio2 b/examples/vashishta/in.vashishta.table.sio2
new file mode 100644
index 0000000000..a7a569361f
--- /dev/null
+++ b/examples/vashishta/in.vashishta.table.sio2
@@ -0,0 +1,30 @@
+# test Vashishta potential for quartz
+
+units metal
+boundary p p p
+
+variable ntable index 100000
+
+atom_style atomic
+
+read_data data.quartz
+
+replicate 4 4 4
+velocity all create 2000.0 277387 mom yes
+displace_atoms all move 0.05 0.9 0.4 units box
+
+pair_style vashishta/table ${ntable} 0.2
+pair_coeff * * SiO.1990.vashishta Si O
+
+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
+
diff --git a/examples/vashishta/log.13Sep16.vashishta.inp.g++.1 b/examples/vashishta/log.13Sep16.vashishta.inp.g++.1
new file mode 100644
index 0000000000..ae72fff87d
--- /dev/null
+++ b/examples/vashishta/log.13Sep16.vashishta.inp.g++.1
@@ -0,0 +1,5276 @@
+LAMMPS (7 Sep 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 ${scale} remap
+change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.00148441583558 remap
+ triclinic box = (-0.0121603 -0.00811894 -0.00811894) to (5.441 5.43695 5.43695) with tilt (0 0 0)
+ triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
+ triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.909615 297676.86 162.16
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.2699999999996 -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 ${scale} remap
+change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.00147131158722 remap
+ triclinic box = (-0.0202073 -0.0161898 -0.0161898) to (5.44904 5.44502 5.44502) with tilt (0 0 0)
+ triclinic box = (-0.0202073 -0.0202073 -0.0161898) to (5.44904 5.44904 5.44502) with tilt (0 0 0)
+ triclinic box = (-0.0202073 -0.0202073 -0.0202073) to (5.44904 5.44904 5.44904) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.169352 280467.46 163.6
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.4500000000002 -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 ${scale} remap
+change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.00145208335626 remap
+ triclinic box = (-0.0321898 -0.0282073 -0.0282073) to (5.46103 5.45704 5.45704) with tilt (0 0 0)
+ triclinic box = (-0.0321898 -0.0321898 -0.0282073) to (5.46103 5.46103 5.45704) with tilt (0 0 0)
+ triclinic box = (-0.0321898 -0.0321898 -0.0321898) to (5.46103 5.46103 5.46103) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.531033 256426.58 165.76
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.7200000000001 -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 ${scale} remap
+change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.00143954133473 remap
+ triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
+ triclinic box = (-0.0401203 -0.0401203 -0.0361608) to (5.46896 5.46896 5.465) with tilt (0 0 0)
+ triclinic box = (-0.0401203 -0.0401203 -0.0401203) to (5.46896 5.46896 5.46896) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.754685 240961.62 167.2
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.9000000000003 -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 ${scale} remap
+change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.00141509622744 remap
+ triclinic box = (-0.0558459 -0.0519313 -0.0519313) to (5.48468 5.48077 5.48077) with tilt (0 0 0)
+ triclinic box = (-0.0558459 -0.0558459 -0.0519313) to (5.48468 5.48468 5.48077) with tilt (0 0 0)
+ triclinic box = (-0.0558459 -0.0558459 -0.0558459) to (5.48468 5.48468 5.48468) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.157853 208177.66 170.08
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+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 ${scale} remap
+change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.00140911412325 remap
+ triclinic box = (-0.0597495 -0.0558459 -0.0558459) to (5.48858 5.48468 5.48468) with tilt (0 0 0)
+ triclinic box = (-0.0597495 -0.0597495 -0.0558459) to (5.48858 5.48858 5.48468) with tilt (0 0 0)
+ triclinic box = (-0.0597495 -0.0597495 -0.0597495) to (5.48858 5.48858 5.48858) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.249672 200497.73 170.8
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+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 ${scale} remap
+change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.00140318238311 remap
+ triclinic box = (-0.0636422 -0.0597495 -0.0597495) to (5.49248 5.48858 5.48858) with tilt (0 0 0)
+ triclinic box = (-0.0636422 -0.0636422 -0.0597495) to (5.49248 5.49248 5.48858) with tilt (0 0 0)
+ triclinic box = (-0.0636422 -0.0636422 -0.0636422) to (5.49248 5.49248 5.49248) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.338085 193012.87 171.52
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+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 ${scale} remap
+change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.00137994655284 remap
+ triclinic box = (-0.0791048 -0.0752552 -0.0752552) to (5.50794 5.50409 5.50409) with tilt (0 0 0)
+ triclinic box = (-0.0791048 -0.0791048 -0.0752552) to (5.50794 5.50794 5.50409) with tilt (0 0 0)
+ triclinic box = (-0.0791048 -0.0791048 -0.0791048) to (5.50794 5.50794 5.50794) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.659356 164919.29 174.4
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+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 ${scale} remap
+change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.00136861484656 remap
+ triclinic box = (-0.0867724 -0.0829438 -0.0829438) to (5.51561 5.51178 5.51178) with tilt (0 0 0)
+ triclinic box = (-0.0867724 -0.0867724 -0.0829438) to (5.51561 5.51561 5.51178) with tilt (0 0 0)
+ triclinic box = (-0.0867724 -0.0867724 -0.0867724) to (5.51561 5.51561 5.51561) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.801686 151911 175.84
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.00136301849755 remap
+ triclinic box = (-0.0905904 -0.0867724 -0.0867724) to (5.51943 5.51561 5.51561) with tilt (0 0 0)
+ triclinic box = (-0.0905904 -0.0905904 -0.0867724) to (5.51943 5.51943 5.51561) with tilt (0 0 0)
+ triclinic box = (-0.0905904 -0.0905904 -0.0905904) to (5.51943 5.51943 5.51943) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.868541 145650.26 176.56
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.0700000000002 -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 ${scale} remap
+change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.00134108341287 remap
+ triclinic box = (-0.10576 -0.101983 -0.101983) to (5.53459 5.53082 5.53082) with tilt (0 0 0)
+ triclinic box = (-0.10576 -0.10576 -0.101983) to (5.53459 5.53459 5.53082) with tilt (0 0 0)
+ triclinic box = (-0.10576 -0.10576 -0.10576) to (5.53459 5.53459 5.53459) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.108861 122130.61 179.44
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.4299999999997 -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 ${scale} remap
+change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.00133037850885 remap
+ triclinic box = (-0.113284 -0.109527 -0.109527) to (5.54212 5.53836 5.53836) with tilt (0 0 0)
+ triclinic box = (-0.113284 -0.113284 -0.109527) to (5.54212 5.54212 5.53836) with tilt (0 0 0)
+ triclinic box = (-0.113284 -0.113284 -0.113284) to (5.54212 5.54212 5.54212) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.213689 111229.06 180.88
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.6099999999997 -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 ${scale} remap
+change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.00132508988931 remap
+ triclinic box = (-0.117031 -0.113284 -0.113284) to (5.54587 5.54212 5.54212) with tilt (0 0 0)
+ triclinic box = (-0.117031 -0.117031 -0.113284) to (5.54587 5.54587 5.54212) with tilt (0 0 0)
+ triclinic box = (-0.117031 -0.117031 -0.117031) to (5.54587 5.54587 5.54587) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.26249 105979.74 181.6
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.00131463779767 remap
+ triclinic box = (-0.124495 -0.120768 -0.120768) to (5.55333 5.5496 5.5496) with tilt (0 0 0)
+ triclinic box = (-0.124495 -0.124495 -0.120768) to (5.55333 5.55333 5.5496) with tilt (0 0 0)
+ triclinic box = (-0.124495 -0.124495 -0.124495) to (5.55333 5.55333 5.55333) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.353159 95866.497 183.04
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.88 -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 ${scale} remap
+change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.00130947334229 remap
+ triclinic box = (-0.128212 -0.124495 -0.124495) to (5.55705 5.55333 5.55333) with tilt (0 0 0)
+ triclinic box = (-0.128212 -0.128212 -0.124495) to (5.55705 5.55705 5.55333) with tilt (0 0 0)
+ triclinic box = (-0.128212 -0.128212 -0.128212) to (5.55705 5.55705 5.55705) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.395142 90995.879 183.76
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.9699999999997 -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 ${scale} remap
+change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.00129422059873 remap
+ triclinic box = (-0.139307 -0.135618 -0.135618) to (5.56814 5.56445 5.56445) with tilt (0 0 0)
+ triclinic box = (-0.139307 -0.139307 -0.135618) to (5.56814 5.56814 5.56445) with tilt (0 0 0)
+ triclinic box = (-0.139307 -0.139307 -0.139307) to (5.56814 5.56814 5.56814) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.508329 77089.868 185.92
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.2399999999998 -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 ${scale} remap
+change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.00128921500731 remap
+ triclinic box = (-0.142986 -0.139307 -0.139307) to (5.57182 5.56814 5.56814) with tilt (0 0 0)
+ triclinic box = (-0.142986 -0.142986 -0.139307) to (5.57182 5.57182 5.56814) with tilt (0 0 0)
+ triclinic box = (-0.142986 -0.142986 -0.142986) to (5.57182 5.57182 5.57182) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.541977 72679.738 186.64
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.3299999999999 -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 ${scale} remap
+change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.0012842479865 remap
+ triclinic box = (-0.146656 -0.142986 -0.142986) to (5.57549 5.57182 5.57182) with tilt (0 0 0)
+ triclinic box = (-0.146656 -0.146656 -0.142986) to (5.57549 5.57549 5.57182) with tilt (0 0 0)
+ triclinic box = (-0.146656 -0.146656 -0.146656) to (5.57549 5.57549 5.57549) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.573668 68377.392 187.36
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.4199999999997 -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 ${scale} remap
+change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.00127931909221 remap
+ triclinic box = (-0.150316 -0.146656 -0.146656) to (5.57915 5.57549 5.57549) with tilt (0 0 0)
+ triclinic box = (-0.150316 -0.150316 -0.146656) to (5.57915 5.57915 5.57549) with tilt (0 0 0)
+ triclinic box = (-0.150316 -0.150316 -0.150316) to (5.57915 5.57915 5.57915) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.603449 64180.061 188.08
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.5100000000001 -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 ${scale} remap
+change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.0012647568285 remap
+ triclinic box = (-0.161241 -0.157608 -0.157608) to (5.59008 5.58644 5.58644) with tilt (0 0 0)
+ triclinic box = (-0.161241 -0.161241 -0.157608) to (5.59008 5.59008 5.58644) with tilt (0 0 0)
+ triclinic box = (-0.161241 -0.161241 -0.161241) to (5.59008 5.59008 5.59008) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.681794 52191.643 190.24
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.78 -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 ${scale} remap
+change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.00125052235334 remap
+ triclinic box = (-0.172083 -0.168478 -0.168478) to (5.60092 5.59731 5.59731) with tilt (0 0 0)
+ triclinic box = (-0.172083 -0.172083 -0.168478) to (5.60092 5.60092 5.59731) with tilt (0 0 0)
+ triclinic box = (-0.172083 -0.172083 -0.172083) to (5.60092 5.60092 5.60092) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.744558 41055.991 192.4
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.0499999999997 -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 ${scale} remap
+change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.00124584846443 remap
+ triclinic box = (-0.175679 -0.172083 -0.172083) to (5.60451 5.60092 5.60092) with tilt (0 0 0)
+ triclinic box = (-0.175679 -0.175679 -0.172083) to (5.60451 5.60451 5.60092) with tilt (0 0 0)
+ triclinic box = (-0.175679 -0.175679 -0.175679) to (5.60451 5.60451 5.60451) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.762211 37522.57 193.12
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.1399999999998 -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 ${scale} remap
+change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.00124120938324 remap
+ triclinic box = (-0.179267 -0.175679 -0.175679) to (5.6081 5.60451 5.60451) with tilt (0 0 0)
+ triclinic box = (-0.179267 -0.179267 -0.175679) to (5.6081 5.6081 5.60451) with tilt (0 0 0)
+ triclinic box = (-0.179267 -0.179267 -0.179267) to (5.6081 5.6081 5.6081) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.778295 34074.656 193.84
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.2299999999998 -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 ${scale} remap
+change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.00123203410018 remap
+ triclinic box = (-0.186414 -0.182845 -0.182845) to (5.61525 5.61168 5.61168) with tilt (0 0 0)
+ triclinic box = (-0.186414 -0.186414 -0.182845) to (5.61525 5.61525 5.61168) with tilt (0 0 0)
+ triclinic box = (-0.186414 -0.186414 -0.186414) to (5.61525 5.61525 5.61525) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.805909 27426.844 195.28
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.4099999999996 -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 ${scale} remap
+change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.00122749714061 remap
+ triclinic box = (-0.189975 -0.186414 -0.186414) to (5.61881 5.61525 5.61525) with tilt (0 0 0)
+ triclinic box = (-0.189975 -0.189975 -0.186414) to (5.61881 5.61881 5.61525) with tilt (0 0 0)
+ triclinic box = (-0.189975 -0.189975 -0.189975) to (5.61881 5.61881 5.61881) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.817512 24222.838 196
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.4999999999996 -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 ${scale} remap
+change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.00121852273265 remap
+ triclinic box = (-0.197071 -0.193527 -0.193527) to (5.62591 5.62236 5.62236) with tilt (0 0 0)
+ triclinic box = (-0.197071 -0.197071 -0.193527) to (5.62591 5.62591 5.62236) with tilt (0 0 0)
+ triclinic box = (-0.197071 -0.197071 -0.197071) to (5.62591 5.62591 5.62591) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.836484 18044.775 197.44
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.6799999999993 -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 ${scale} remap
+change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.00120967859874 remap
+ triclinic box = (-0.204132 -0.200605 -0.200605) to (5.63297 5.62944 5.62944) with tilt (0 0 0)
+ triclinic box = (-0.204132 -0.204132 -0.200605) to (5.63297 5.63297 5.62944) with tilt (0 0 0)
+ triclinic box = (-0.204132 -0.204132 -0.204132) to (5.63297 5.63297 5.63297) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.850036 12160.805 198.88
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.859999999999 -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 ${scale} remap
+change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.00120530450131 remap
+ triclinic box = (-0.207649 -0.204132 -0.204132) to (5.63648 5.63297 5.63297) with tilt (0 0 0)
+ triclinic box = (-0.207649 -0.207649 -0.204132) to (5.63648 5.63648 5.63297) with tilt (0 0 0)
+ triclinic box = (-0.207649 -0.207649 -0.207649) to (5.63648 5.63648 5.63648) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.854861 9324.604 199.6
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.9499999999988 -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 ${scale} remap
+change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.00120096192269 remap
+ triclinic box = (-0.211159 -0.207649 -0.207649) to (5.63999 5.63648 5.63648) with tilt (0 0 0)
+ triclinic box = (-0.211159 -0.211159 -0.207649) to (5.63999 5.63999 5.63648) with tilt (0 0 0)
+ triclinic box = (-0.211159 -0.211159 -0.211159) to (5.63999 5.63999 5.63999) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.858427 6556.6223 200.32
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.0399999999985 -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 ${scale} remap
+change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.00117971009901 remap
+ triclinic box = (-0.22858 -0.225112 -0.225112) to (5.65742 5.65395 5.65395) with tilt (0 0 0)
+ triclinic box = (-0.22858 -0.22858 -0.225112) to (5.65742 5.65742 5.65395) with tilt (0 0 0)
+ triclinic box = (-0.22858 -0.22858 -0.22858) to (5.65742 5.65742 5.65742) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.858404 -6316.8685 203.92
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.4899999999987 -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 ${scale} remap
+change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.00117554967171 remap
+ triclinic box = (-0.23204 -0.22858 -0.22858) to (5.66088 5.65742 5.65742) with tilt (0 0 0)
+ triclinic box = (-0.23204 -0.23204 -0.22858) to (5.66088 5.66088 5.65742) with tilt (0 0 0)
+ triclinic box = (-0.23204 -0.23204 -0.23204) to (5.66088 5.66088 5.66088) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.855025 -8709.0584 204.64
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.5799999999985 -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 ${scale} remap
+change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.00117141848607 remap
+ triclinic box = (-0.235491 -0.23204 -0.23204) to (5.66433 5.66088 5.66088) with tilt (0 0 0)
+ triclinic box = (-0.235491 -0.235491 -0.23204) to (5.66433 5.66433 5.66088) with tilt (0 0 0)
+ triclinic box = (-0.235491 -0.235491 -0.235491) to (5.66433 5.66433 5.66433) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.850585 -11043.815 205.36
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.6699999999982 -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 ${scale} remap
+change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.00115518007984 remap
+ triclinic box = (-0.249217 -0.245798 -0.245798) to (5.67805 5.67463 5.67463) with tilt (0 0 0)
+ triclinic box = (-0.249217 -0.249217 -0.245798) to (5.67805 5.67805 5.67463) with tilt (0 0 0)
+ triclinic box = (-0.249217 -0.249217 -0.249217) to (5.67805 5.67805 5.67805) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.822703 -19835.593 208.24
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.0299999999988 -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 ${scale} remap
+change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.00114329367864 remap
+ triclinic box = (-0.259429 -0.256033 -0.256033) to (5.68826 5.68487 5.68487) with tilt (0 0 0)
+ triclinic box = (-0.259429 -0.259429 -0.256033) to (5.68826 5.68826 5.68487) with tilt (0 0 0)
+ triclinic box = (-0.259429 -0.259429 -0.259429) to (5.68826 5.68826 5.68826) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.79183 -25890.55 210.4
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.2999999999991 -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 ${scale} remap
+change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.00113164940016 remap
+ triclinic box = (-0.269571 -0.266198 -0.266198) to (5.69841 5.69503 5.69503) with tilt (0 0 0)
+ triclinic box = (-0.269571 -0.269571 -0.266198) to (5.69841 5.69841 5.69503) with tilt (0 0 0)
+ triclinic box = (-0.269571 -0.269571 -0.269571) to (5.69841 5.69841 5.69841) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.753085 -31519.227 212.56
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.5699999999991 -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 ${scale} remap
+change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.00112023992101 remap
+ triclinic box = (-0.279645 -0.276294 -0.276294) to (5.70848 5.70513 5.70513) with tilt (0 0 0)
+ triclinic box = (-0.279645 -0.279645 -0.276294) to (5.70848 5.70848 5.70513) with tilt (0 0 0)
+ triclinic box = (-0.279645 -0.279645 -0.279645) to (5.70848 5.70848 5.70848) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.707022 -36751.057 214.72
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.8399999999993 -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 ${scale} remap
+change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.00111648771556 remap
+ triclinic box = (-0.282988 -0.279645 -0.279645) to (5.71182 5.70848 5.70848) with tilt (0 0 0)
+ triclinic box = (-0.282988 -0.282988 -0.279645) to (5.71182 5.71182 5.70848) with tilt (0 0 0)
+ triclinic box = (-0.282988 -0.282988 -0.282988) to (5.71182 5.71182 5.71182) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.690132 -38411.578 215.44
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+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 ${scale} remap
+change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.00111276056198 remap
+ triclinic box = (-0.286323 -0.282988 -0.282988) to (5.71516 5.71182 5.71182) with tilt (0 0 0)
+ triclinic box = (-0.286323 -0.286323 -0.282988) to (5.71516 5.71516 5.71182) with tilt (0 0 0)
+ triclinic box = (-0.286323 -0.286323 -0.286323) to (5.71516 5.71516 5.71516) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.672509 -39943.013 216.16
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.0199999999998 -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 ${scale} remap
+change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.00110538041355 remap
+ triclinic box = (-0.292972 -0.289651 -0.289651) to (5.72181 5.71849 5.71849) with tilt (0 0 0)
+ triclinic box = (-0.292972 -0.292972 -0.289651) to (5.72181 5.72181 5.71849) with tilt (0 0 0)
+ triclinic box = (-0.292972 -0.292972 -0.292972) to (5.72181 5.72181 5.72181) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.635551 -42275.674 217.6
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+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 ${scale} remap
+change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.00110172692849 remap
+ triclinic box = (-0.296285 -0.292972 -0.292972) to (5.72512 5.72181 5.72181) with tilt (0 0 0)
+ triclinic box = (-0.296285 -0.296285 -0.292972) to (5.72512 5.72512 5.72181) with tilt (0 0 0)
+ triclinic box = (-0.296285 -0.296285 -0.296285) to (5.72512 5.72512 5.72512) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.6163 -43391.705 218.32
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.2899999999996 -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 ${scale} remap
+change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.00109809751476 remap
+ triclinic box = (-0.299591 -0.296285 -0.296285) to (5.72843 5.72512 5.72512) with tilt (0 0 0)
+ triclinic box = (-0.299591 -0.299591 -0.296285) to (5.72843 5.72843 5.72512) with tilt (0 0 0)
+ triclinic box = (-0.299591 -0.299591 -0.299591) to (5.72843 5.72843 5.72843) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.596556 -44475.291 219.04
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+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 ${scale} remap
+change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.00109449193525 remap
+ triclinic box = (-0.30289 -0.299591 -0.299591) to (5.73172 5.72843 5.72843) with tilt (0 0 0)
+ triclinic box = (-0.30289 -0.30289 -0.299591) to (5.73172 5.73172 5.72843) with tilt (0 0 0)
+ triclinic box = (-0.30289 -0.30289 -0.30289) to (5.73172 5.73172 5.73172) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.576332 -45527.226 219.76
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.4700000000001 -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 ${scale} remap
+change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.00107681346655 remap
+ triclinic box = (-0.319277 -0.316013 -0.316013) to (5.74811 5.74485 5.74485) with tilt (0 0 0)
+ triclinic box = (-0.319277 -0.319277 -0.316013) to (5.74811 5.74811 5.74485) with tilt (0 0 0)
+ triclinic box = (-0.319277 -0.319277 -0.319277) to (5.74811 5.74811 5.74811) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.468494 -50338.414 223.36
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.9200000000003 -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 ${scale} remap
+change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.00106307663326 remap
+ triclinic box = (-0.33226 -0.329024 -0.329024) to (5.76109 5.75786 5.75786) with tilt (0 0 0)
+ triclinic box = (-0.33226 -0.33226 -0.329024) to (5.76109 5.76109 5.75786) with tilt (0 0 0)
+ triclinic box = (-0.33226 -0.33226 -0.33226) to (5.76109 5.76109 5.76109) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.374932 -53691.221 226.24
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.28 -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 ${scale} remap
+change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.00105969701333 remap
+ triclinic box = (-0.335488 -0.33226 -0.33226) to (5.76432 5.76109 5.76109) with tilt (0 0 0)
+ triclinic box = (-0.335488 -0.335488 -0.33226) to (5.76432 5.76432 5.76109) with tilt (0 0 0)
+ triclinic box = (-0.335488 -0.335488 -0.335488) to (5.76432 5.76432 5.76432) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.350628 -54465.955 226.96
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.3700000000003 -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 ${scale} remap
+change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.00105300183098 remap
+ triclinic box = (-0.341925 -0.33871 -0.33871) to (5.77076 5.76755 5.76755) with tilt (0 0 0)
+ triclinic box = (-0.341925 -0.341925 -0.33871) to (5.77076 5.77076 5.76755) with tilt (0 0 0)
+ triclinic box = (-0.341925 -0.341925 -0.341925) to (5.77076 5.77076 5.77076) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.301005 -55943.493 228.4
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.5500000000008 -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 ${scale} remap
+change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.00104968586512 remap
+ triclinic box = (-0.345133 -0.341925 -0.341925) to (5.77397 5.77076 5.77076) with tilt (0 0 0)
+ triclinic box = (-0.345133 -0.345133 -0.341925) to (5.77397 5.77397 5.77076) with tilt (0 0 0)
+ triclinic box = (-0.345133 -0.345133 -0.345133) to (5.77397 5.77397 5.77397) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.275705 -56647.446 229.12
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.6400000000005 -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 ${scale} remap
+change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.00104639071808 remap
+ triclinic box = (-0.348335 -0.345133 -0.345133) to (5.77717 5.77397 5.77397) with tilt (0 0 0)
+ triclinic box = (-0.348335 -0.348335 -0.345133) to (5.77717 5.77717 5.77397) with tilt (0 0 0)
+ triclinic box = (-0.348335 -0.348335 -0.348335) to (5.77717 5.77717 5.77717) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.31867 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.250095 -57328.932 229.84
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.7300000000009 -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: 0:00:01
diff --git a/examples/vashishta/log.13Sep16.vashishta.inp.g++.4 b/examples/vashishta/log.13Sep16.vashishta.inp.g++.4
new file mode 100644
index 0000000000..cc5ce1ed50
--- /dev/null
+++ b/examples/vashishta/log.13Sep16.vashishta.inp.g++.4
@@ -0,0 +1,5276 @@
+LAMMPS (7 Sep 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 ${scale} remap
+change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap
+ triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
+ triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
+ triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 7
+ ghost atom cutoff = 7
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.633958 315900.5 160.72
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 320 ave 320 max 320 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 140 max 140 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.09 -3.07924477327226
+
+next i
+jump SELF loop
+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 ${scale} remap
+change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.00149105588627 remap
+ triclinic box = (-0.00811894 -0.00406553 -0.00406553) to (5.43695 5.4329 5.4329) with tilt (0 0 0)
+ triclinic box = (-0.00811894 -0.00811894 -0.00406553) to (5.43695 5.43695 5.4329) with tilt (0 0 0)
+ triclinic box = (-0.00811894 -0.00811894 -0.00811894) to (5.43695 5.43695 5.43695) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.773834 306658.04 161.44
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 320 ave 320 max 320 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 140 max 140 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.1799999999997 -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 ${scale} remap
+change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.00148441583558 remap
+ triclinic box = (-0.0121603 -0.00811894 -0.00811894) to (5.441 5.43695 5.43695) with tilt (0 0 0)
+ triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
+ triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.909615 297676.86 162.16
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 320 ave 320 max 320 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 140 max 140 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.2699999999996 -3.11370182923916
+
+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 ${scale} remap
+change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.00147783466245 remap
+ triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0)
+ triclinic box = (-0.0161898 -0.0161898 -0.0121603) to (5.44502 5.44502 5.441) with tilt (0 0 0)
+ triclinic box = (-0.0161898 -0.0161898 -0.0161898) to (5.44502 5.44502 5.44502) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.041417 288949.17 162.88
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 320 ave 320 max 320 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 140 max 140 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.3599999999999 -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 ${scale} remap
+change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.00147131158722 remap
+ triclinic box = (-0.0202073 -0.0161898 -0.0161898) to (5.44904 5.44502 5.44502) with tilt (0 0 0)
+ triclinic box = (-0.0202073 -0.0202073 -0.0161898) to (5.44904 5.44904 5.44502) with tilt (0 0 0)
+ triclinic box = (-0.0202073 -0.0202073 -0.0202073) to (5.44904 5.44904 5.44904) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.169352 280467.46 163.6
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.4500000000002 -3.14616905711538
+
+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 ${scale} remap
+change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.00146484584395 remap
+ triclinic box = (-0.0242131 -0.0202073 -0.0202073) to (5.45305 5.44904 5.44904) with tilt (0 0 0)
+ triclinic box = (-0.0242131 -0.0242131 -0.0202073) to (5.45305 5.45305 5.44904) with tilt (0 0 0)
+ triclinic box = (-0.0242131 -0.0242131 -0.0242131) to (5.45305 5.45305 5.45305) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.29353 272224.44 164.32
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.0014584366801 remap
+ triclinic box = (-0.0282073 -0.0242131 -0.0242131) to (5.45704 5.45305 5.45305) with tilt (0 0 0)
+ triclinic box = (-0.0282073 -0.0282073 -0.0242131) to (5.45704 5.45704 5.45305) with tilt (0 0 0)
+ triclinic box = (-0.0282073 -0.0282073 -0.0282073) to (5.45704 5.45704 5.45704) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.414056 264213.09 165.04
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.6300000000001 -3.17675704110845
+
+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 ${scale} remap
+change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.00145208335626 remap
+ triclinic box = (-0.0321898 -0.0282073 -0.0282073) to (5.46103 5.45704 5.45704) with tilt (0 0 0)
+ triclinic box = (-0.0321898 -0.0321898 -0.0282073) to (5.46103 5.46103 5.45704) with tilt (0 0 0)
+ triclinic box = (-0.0321898 -0.0321898 -0.0321898) to (5.46103 5.46103 5.46103) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.531033 256426.58 165.76
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.7200000000001 -3.19137910264163
+
+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 ${scale} remap
+change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.00144578514582 remap
+ triclinic box = (-0.0361608 -0.0321898 -0.0321898) to (5.465 5.46103 5.46103) with tilt (0 0 0)
+ triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0)
+ triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.644559 248858.32 166.48
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.00143954133473 remap
+ triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
+ triclinic box = (-0.0401203 -0.0401203 -0.0361608) to (5.46896 5.46896 5.465) with tilt (0 0 0)
+ triclinic box = (-0.0401203 -0.0401203 -0.0401203) to (5.46896 5.46896 5.46896) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.754685 240961.62 167.2
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.252e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.00143335122124 remap
+ triclinic box = (-0.0440686 -0.0401203 -0.0401203) to (5.4729 5.46896 5.46896) with tilt (0 0 0)
+ triclinic box = (-0.0440686 -0.0440686 -0.0401203) to (5.4729 5.4729 5.46896) with tilt (0 0 0)
+ triclinic box = (-0.0440686 -0.0440686 -0.0440686) to (5.4729 5.4729 5.4729) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.861049 232444.2 167.92
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.9900000000005 -3.23263106528896
+
+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 ${scale} remap
+change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.00142721411559 remap
+ triclinic box = (-0.0480055 -0.0440686 -0.0440686) to (5.47684 5.4729 5.4729) with tilt (0 0 0)
+ triclinic box = (-0.0480055 -0.0480055 -0.0440686) to (5.47684 5.47684 5.4729) with tilt (0 0 0)
+ triclinic box = (-0.0480055 -0.0480055 -0.0480055) to (5.47684 5.47684 5.47684) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.963633 224145.09 168.64
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.252e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.0800000000004 -3.24545418655741
+
+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 ${scale} remap
+change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.00142112933981 remap
+ triclinic box = (-0.0519313 -0.0480055 -0.0480055) to (5.48077 5.47684 5.47684) with tilt (0 0 0)
+ triclinic box = (-0.0519313 -0.0519313 -0.0480055) to (5.48077 5.48077 5.47684) with tilt (0 0 0)
+ triclinic box = (-0.0519313 -0.0519313 -0.0519313) to (5.48077 5.48077 5.48077) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.062537 216058.21 169.36
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.00141509622744 remap
+ triclinic box = (-0.0558459 -0.0519313 -0.0519313) to (5.48468 5.48077 5.48077) with tilt (0 0 0)
+ triclinic box = (-0.0558459 -0.0558459 -0.0519313) to (5.48468 5.48468 5.48077) with tilt (0 0 0)
+ triclinic box = (-0.0558459 -0.0558459 -0.0558459) to (5.48468 5.48468 5.48468) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.157853 208177.66 170.08
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.00140911412325 remap
+ triclinic box = (-0.0597495 -0.0558459 -0.0558459) to (5.48858 5.48468 5.48468) with tilt (0 0 0)
+ triclinic box = (-0.0597495 -0.0597495 -0.0558459) to (5.48858 5.48858 5.48468) with tilt (0 0 0)
+ triclinic box = (-0.0597495 -0.0597495 -0.0597495) to (5.48858 5.48858 5.48858) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.249672 200497.73 170.8
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.00140318238311 remap
+ triclinic box = (-0.0636422 -0.0597495 -0.0597495) to (5.49248 5.48858 5.48858) with tilt (0 0 0)
+ triclinic box = (-0.0636422 -0.0636422 -0.0597495) to (5.49248 5.49248 5.48858) with tilt (0 0 0)
+ triclinic box = (-0.0636422 -0.0636422 -0.0636422) to (5.49248 5.49248 5.49248) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.338085 193012.87 171.52
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.861e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.00139730037362 remap
+ triclinic box = (-0.067524 -0.0636422 -0.0636422) to (5.49636 5.49248 5.49248) with tilt (0 0 0)
+ triclinic box = (-0.067524 -0.067524 -0.0636422) to (5.49636 5.49636 5.49248) with tilt (0 0 0)
+ triclinic box = (-0.067524 -0.067524 -0.067524) to (5.49636 5.49636 5.49636) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.423176 185717.71 172.24
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.00139146747202 remap
+ triclinic box = (-0.071395 -0.067524 -0.067524) to (5.50023 5.49636 5.49636) with tilt (0 0 0)
+ triclinic box = (-0.071395 -0.071395 -0.067524) to (5.50023 5.50023 5.49636) with tilt (0 0 0)
+ triclinic box = (-0.071395 -0.071395 -0.071395) to (5.50023 5.50023 5.50023) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.505031 178607.07 172.96
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.00138568306585 remap
+ triclinic box = (-0.0752552 -0.071395 -0.071395) to (5.50409 5.50023 5.50023) with tilt (0 0 0)
+ triclinic box = (-0.0752552 -0.0752552 -0.071395) to (5.50409 5.50409 5.50023) with tilt (0 0 0)
+ triclinic box = (-0.0752552 -0.0752552 -0.0752552) to (5.50409 5.50409 5.50409) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.583731 171675.89 173.68
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.00137994655284 remap
+ triclinic box = (-0.0791048 -0.0752552 -0.0752552) to (5.50794 5.50409 5.50409) with tilt (0 0 0)
+ triclinic box = (-0.0791048 -0.0791048 -0.0752552) to (5.50794 5.50794 5.50409) with tilt (0 0 0)
+ triclinic box = (-0.0791048 -0.0791048 -0.0791048) to (5.50794 5.50794 5.50794) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.659356 164919.29 174.4
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.00137425734062 remap
+ triclinic box = (-0.0829438 -0.0791048 -0.0791048) to (5.51178 5.50794 5.50794) with tilt (0 0 0)
+ triclinic box = (-0.0829438 -0.0829438 -0.0791048) to (5.51178 5.51178 5.50794) with tilt (0 0 0)
+ triclinic box = (-0.0829438 -0.0829438 -0.0829438) to (5.51178 5.51178 5.51178) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.731982 158332.52 175.12
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.00136861484656 remap
+ triclinic box = (-0.0867724 -0.0829438 -0.0829438) to (5.51561 5.51178 5.51178) with tilt (0 0 0)
+ triclinic box = (-0.0867724 -0.0867724 -0.0829438) to (5.51561 5.51561 5.51178) with tilt (0 0 0)
+ triclinic box = (-0.0867724 -0.0867724 -0.0867724) to (5.51561 5.51561 5.51561) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.801686 151911 175.84
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.00136301849755 remap
+ triclinic box = (-0.0905904 -0.0867724 -0.0867724) to (5.51943 5.51561 5.51561) with tilt (0 0 0)
+ triclinic box = (-0.0905904 -0.0905904 -0.0867724) to (5.51943 5.51943 5.51561) with tilt (0 0 0)
+ triclinic box = (-0.0905904 -0.0905904 -0.0905904) to (5.51943 5.51943 5.51943) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.868541 145650.26 176.56
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.0700000000002 -3.35856757357085
+
+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 ${scale} remap
+change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.00135746772984 remap
+ triclinic box = (-0.0943981 -0.0905904 -0.0905904) to (5.52323 5.51943 5.51943) with tilt (0 0 0)
+ triclinic box = (-0.0943981 -0.0943981 -0.0905904) to (5.52323 5.52323 5.51943) with tilt (0 0 0)
+ triclinic box = (-0.0943981 -0.0943981 -0.0943981) to (5.52323 5.52323 5.52323) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.932617 139545.98 177.28
+Loop time of 5.30481e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 5.305e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.00135196198879 remap
+ triclinic box = (-0.0981955 -0.0943981 -0.0943981) to (5.52703 5.52323 5.52323) with tilt (0 0 0)
+ triclinic box = (-0.0981955 -0.0981955 -0.0943981) to (5.52703 5.52703 5.52323) with tilt (0 0 0)
+ triclinic box = (-0.0981955 -0.0981955 -0.0981955) to (5.52703 5.52703 5.52703) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.993984 133593.97 178
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.2500000000003 -3.37424802141441
+
+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 ${scale} remap
+change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.00134650072876 remap
+ triclinic box = (-0.101983 -0.0981955 -0.0981955) to (5.53082 5.52703 5.52703) with tilt (0 0 0)
+ triclinic box = (-0.101983 -0.101983 -0.0981955) to (5.53082 5.53082 5.52703) with tilt (0 0 0)
+ triclinic box = (-0.101983 -0.101983 -0.101983) to (5.53082 5.53082 5.53082) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.05271 127790.17 178.72
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.00134108341287 remap
+ triclinic box = (-0.10576 -0.101983 -0.101983) to (5.53459 5.53082 5.53082) with tilt (0 0 0)
+ triclinic box = (-0.10576 -0.10576 -0.101983) to (5.53459 5.53459 5.53082) with tilt (0 0 0)
+ triclinic box = (-0.10576 -0.10576 -0.10576) to (5.53459 5.53459 5.53459) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.108861 122130.61 179.44
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.00133570951285 remap
+ triclinic box = (-0.109527 -0.10576 -0.10576) to (5.53836 5.53459 5.53459) with tilt (0 0 0)
+ triclinic box = (-0.109527 -0.109527 -0.10576) to (5.53836 5.53836 5.53459) with tilt (0 0 0)
+ triclinic box = (-0.109527 -0.109527 -0.109527) to (5.53836 5.53836 5.53836) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.1625 116611.48 180.16
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.5199999999998 -3.39531243755875
+
+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 ${scale} remap
+change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.00133037850885 remap
+ triclinic box = (-0.113284 -0.109527 -0.109527) to (5.54212 5.53836 5.53836) with tilt (0 0 0)
+ triclinic box = (-0.113284 -0.113284 -0.109527) to (5.54212 5.54212 5.53836) with tilt (0 0 0)
+ triclinic box = (-0.113284 -0.113284 -0.113284) to (5.54212 5.54212 5.54212) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.213689 111229.06 180.88
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.00132508988931 remap
+ triclinic box = (-0.117031 -0.113284 -0.113284) to (5.54587 5.54212 5.54212) with tilt (0 0 0)
+ triclinic box = (-0.117031 -0.117031 -0.113284) to (5.54587 5.54587 5.54212) with tilt (0 0 0)
+ triclinic box = (-0.117031 -0.117031 -0.117031) to (5.54587 5.54587 5.54587) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.26249 105979.74 181.6
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.00131984315076 remap
+ triclinic box = (-0.120768 -0.117031 -0.117031) to (5.5496 5.54587 5.54587) with tilt (0 0 0)
+ triclinic box = (-0.120768 -0.120768 -0.117031) to (5.5496 5.5496 5.54587) with tilt (0 0 0)
+ triclinic box = (-0.120768 -0.120768 -0.120768) to (5.5496 5.5496 5.5496) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.308961 100860.02 182.32
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.00131463779767 remap
+ triclinic box = (-0.124495 -0.120768 -0.120768) to (5.55333 5.5496 5.5496) with tilt (0 0 0)
+ triclinic box = (-0.124495 -0.124495 -0.120768) to (5.55333 5.55333 5.5496) with tilt (0 0 0)
+ triclinic box = (-0.124495 -0.124495 -0.124495) to (5.55333 5.55333 5.55333) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.353159 95866.497 183.04
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.848e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.00130947334229 remap
+ triclinic box = (-0.128212 -0.124495 -0.124495) to (5.55705 5.55333 5.55333) with tilt (0 0 0)
+ triclinic box = (-0.128212 -0.128212 -0.124495) to (5.55705 5.55705 5.55333) with tilt (0 0 0)
+ triclinic box = (-0.128212 -0.128212 -0.128212) to (5.55705 5.55705 5.55705) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.395142 90995.879 183.76
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.00130434930454 remap
+ triclinic box = (-0.13192 -0.128212 -0.128212) to (5.56076 5.55705 5.55705) with tilt (0 0 0)
+ triclinic box = (-0.13192 -0.13192 -0.128212) to (5.56076 5.56076 5.55705) with tilt (0 0 0)
+ triclinic box = (-0.13192 -0.13192 -0.13192) to (5.56076 5.56076 5.56076) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.434962 86244.961 184.48
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.00129926521177 remap
+ triclinic box = (-0.135618 -0.13192 -0.13192) to (5.56445 5.56076 5.56076) with tilt (0 0 0)
+ triclinic box = (-0.135618 -0.135618 -0.13192) to (5.56445 5.56445 5.56076) with tilt (0 0 0)
+ triclinic box = (-0.135618 -0.135618 -0.135618) to (5.56445 5.56445 5.56445) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.472674 81610.631 185.2
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.00129422059873 remap
+ triclinic box = (-0.139307 -0.135618 -0.135618) to (5.56814 5.56445 5.56445) with tilt (0 0 0)
+ triclinic box = (-0.139307 -0.139307 -0.135618) to (5.56814 5.56814 5.56445) with tilt (0 0 0)
+ triclinic box = (-0.139307 -0.139307 -0.139307) to (5.56814 5.56814 5.56814) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.508329 77089.868 185.92
+Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.55e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.00128921500731 remap
+ triclinic box = (-0.142986 -0.139307 -0.139307) to (5.57182 5.56814 5.56814) with tilt (0 0 0)
+ triclinic box = (-0.142986 -0.142986 -0.139307) to (5.57182 5.57182 5.56814) with tilt (0 0 0)
+ triclinic box = (-0.142986 -0.142986 -0.142986) to (5.57182 5.57182 5.57182) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.541977 72679.738 186.64
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.0012842479865 remap
+ triclinic box = (-0.146656 -0.142986 -0.142986) to (5.57549 5.57182 5.57182) with tilt (0 0 0)
+ triclinic box = (-0.146656 -0.146656 -0.142986) to (5.57549 5.57549 5.57182) with tilt (0 0 0)
+ triclinic box = (-0.146656 -0.146656 -0.146656) to (5.57549 5.57549 5.57549) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.573668 68377.392 187.36
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.00127931909221 remap
+ triclinic box = (-0.150316 -0.146656 -0.146656) to (5.57915 5.57549 5.57549) with tilt (0 0 0)
+ triclinic box = (-0.150316 -0.150316 -0.146656) to (5.57915 5.57915 5.57549) with tilt (0 0 0)
+ triclinic box = (-0.150316 -0.150316 -0.150316) to (5.57915 5.57915 5.57915) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.603449 64180.061 188.08
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.5100000000001 -3.45043113162862
+
+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 ${scale} remap
+change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.00127442788711 remap
+ triclinic box = (-0.153967 -0.150316 -0.150316) to (5.5828 5.57915 5.57915) with tilt (0 0 0)
+ triclinic box = (-0.153967 -0.153967 -0.150316) to (5.5828 5.5828 5.57915) with tilt (0 0 0)
+ triclinic box = (-0.153967 -0.153967 -0.153967) to (5.5828 5.5828 5.5828) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.631367 60085.056 188.8
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.00126957394058 remap
+ triclinic box = (-0.157608 -0.153967 -0.153967) to (5.58644 5.5828 5.5828) with tilt (0 0 0)
+ triclinic box = (-0.157608 -0.157608 -0.153967) to (5.58644 5.58644 5.5828) with tilt (0 0 0)
+ triclinic box = (-0.157608 -0.157608 -0.157608) to (5.58644 5.58644 5.58644) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.657467 56089.763 189.52
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.0012647568285 remap
+ triclinic box = (-0.161241 -0.157608 -0.157608) to (5.59008 5.58644 5.58644) with tilt (0 0 0)
+ triclinic box = (-0.161241 -0.161241 -0.157608) to (5.59008 5.59008 5.58644) with tilt (0 0 0)
+ triclinic box = (-0.161241 -0.161241 -0.161241) to (5.59008 5.59008 5.59008) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.681794 52191.643 190.24
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.00125997613317 remap
+ triclinic box = (-0.164864 -0.161241 -0.161241) to (5.5937 5.59008 5.59008) with tilt (0 0 0)
+ triclinic box = (-0.164864 -0.164864 -0.161241) to (5.5937 5.5937 5.59008) with tilt (0 0 0)
+ triclinic box = (-0.164864 -0.164864 -0.164864) to (5.5937 5.5937 5.5937) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.70439 48388.229 190.96
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.00125523144319 remap
+ triclinic box = (-0.168478 -0.164864 -0.164864) to (5.59731 5.5937 5.5937) with tilt (0 0 0)
+ triclinic box = (-0.168478 -0.168478 -0.164864) to (5.59731 5.59731 5.5937) with tilt (0 0 0)
+ triclinic box = (-0.168478 -0.168478 -0.168478) to (5.59731 5.59731 5.59731) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.725298 44677.122 191.68
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.9599999999996 -3.465662222319
+
+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 ${scale} remap
+change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.00125052235334 remap
+ triclinic box = (-0.172083 -0.168478 -0.168478) to (5.60092 5.59731 5.59731) with tilt (0 0 0)
+ triclinic box = (-0.172083 -0.172083 -0.168478) to (5.60092 5.60092 5.59731) with tilt (0 0 0)
+ triclinic box = (-0.172083 -0.172083 -0.172083) to (5.60092 5.60092 5.60092) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.744558 41055.991 192.4
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.00124584846443 remap
+ triclinic box = (-0.175679 -0.172083 -0.172083) to (5.60451 5.60092 5.60092) with tilt (0 0 0)
+ triclinic box = (-0.175679 -0.175679 -0.172083) to (5.60451 5.60451 5.60092) with tilt (0 0 0)
+ triclinic box = (-0.175679 -0.175679 -0.175679) to (5.60451 5.60451 5.60451) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.762211 37522.57 193.12
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.00124120938324 remap
+ triclinic box = (-0.179267 -0.175679 -0.175679) to (5.6081 5.60451 5.60451) with tilt (0 0 0)
+ triclinic box = (-0.179267 -0.179267 -0.175679) to (5.6081 5.6081 5.60451) with tilt (0 0 0)
+ triclinic box = (-0.179267 -0.179267 -0.179267) to (5.6081 5.6081 5.6081) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.778295 34074.656 193.84
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.00123660472238 remap
+ triclinic box = (-0.182845 -0.179267 -0.179267) to (5.61168 5.6081 5.6081) with tilt (0 0 0)
+ triclinic box = (-0.182845 -0.182845 -0.179267) to (5.61168 5.61168 5.6081) with tilt (0 0 0)
+ triclinic box = (-0.182845 -0.182845 -0.182845) to (5.61168 5.61168 5.61168) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.792849 30710.109 194.56
+Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.55e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.00123203410018 remap
+ triclinic box = (-0.186414 -0.182845 -0.182845) to (5.61525 5.61168 5.61168) with tilt (0 0 0)
+ triclinic box = (-0.186414 -0.186414 -0.182845) to (5.61525 5.61525 5.61168) with tilt (0 0 0)
+ triclinic box = (-0.186414 -0.186414 -0.186414) to (5.61525 5.61525 5.61525) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.805909 27426.844 195.28
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.00122749714061 remap
+ triclinic box = (-0.189975 -0.186414 -0.186414) to (5.61881 5.61525 5.61525) with tilt (0 0 0)
+ triclinic box = (-0.189975 -0.189975 -0.186414) to (5.61881 5.61881 5.61525) with tilt (0 0 0)
+ triclinic box = (-0.189975 -0.189975 -0.189975) to (5.61881 5.61881 5.61881) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.817512 24222.838 196
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.00122299347313 remap
+ triclinic box = (-0.193527 -0.189975 -0.189975) to (5.62236 5.61881 5.61881) with tilt (0 0 0)
+ triclinic box = (-0.193527 -0.193527 -0.189975) to (5.62236 5.62236 5.61881) with tilt (0 0 0)
+ triclinic box = (-0.193527 -0.193527 -0.193527) to (5.62236 5.62236 5.62236) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.827692 21096.12 196.72
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.00121852273265 remap
+ triclinic box = (-0.197071 -0.193527 -0.193527) to (5.62591 5.62236 5.62236) with tilt (0 0 0)
+ triclinic box = (-0.197071 -0.197071 -0.193527) to (5.62591 5.62591 5.62236) with tilt (0 0 0)
+ triclinic box = (-0.197071 -0.197071 -0.197071) to (5.62591 5.62591 5.62591) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.836484 18044.775 197.44
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.6799999999993 -3.47956045448404
+
+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 ${scale} remap
+change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.00121408455937 remap
+ triclinic box = (-0.200605 -0.197071 -0.197071) to (5.62944 5.62591 5.62591) with tilt (0 0 0)
+ triclinic box = (-0.200605 -0.200605 -0.197071) to (5.62944 5.62944 5.62591) with tilt (0 0 0)
+ triclinic box = (-0.200605 -0.200605 -0.200605) to (5.62944 5.62944 5.62944) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.843921 15066.941 198.16
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.00120967859874 remap
+ triclinic box = (-0.204132 -0.200605 -0.200605) to (5.63297 5.62944 5.62944) with tilt (0 0 0)
+ triclinic box = (-0.204132 -0.204132 -0.200605) to (5.63297 5.63297 5.62944) with tilt (0 0 0)
+ triclinic box = (-0.204132 -0.204132 -0.204132) to (5.63297 5.63297 5.63297) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.850036 12160.805 198.88
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.00120530450131 remap
+ triclinic box = (-0.207649 -0.204132 -0.204132) to (5.63648 5.63297 5.63297) with tilt (0 0 0)
+ triclinic box = (-0.207649 -0.207649 -0.204132) to (5.63648 5.63648 5.63297) with tilt (0 0 0)
+ triclinic box = (-0.207649 -0.207649 -0.207649) to (5.63648 5.63648 5.63648) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.854861 9324.604 199.6
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.9499999999988 -3.48185765815991
+
+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 ${scale} remap
+change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.00120096192269 remap
+ triclinic box = (-0.211159 -0.207649 -0.207649) to (5.63999 5.63648 5.63648) with tilt (0 0 0)
+ triclinic box = (-0.211159 -0.211159 -0.207649) to (5.63999 5.63999 5.63648) with tilt (0 0 0)
+ triclinic box = (-0.211159 -0.211159 -0.211159) to (5.63999 5.63999 5.63999) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.858427 6556.6223 200.32
+Loop time of 9.0003e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.00119665052343 remap
+ triclinic box = (-0.21466 -0.211159 -0.211159) to (5.64349 5.63999 5.63999) with tilt (0 0 0)
+ triclinic box = (-0.21466 -0.21466 -0.211159) to (5.64349 5.64349 5.63999) with tilt (0 0 0)
+ triclinic box = (-0.21466 -0.21466 -0.21466) to (5.64349 5.64349 5.64349) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.860764 3855.1909 201.04
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.623e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.1299999999987 -3.48259552223388
+
+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 ${scale} remap
+change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.00119236996892 remap
+ triclinic box = (-0.218152 -0.21466 -0.21466) to (5.64699 5.64349 5.64349) with tilt (0 0 0)
+ triclinic box = (-0.218152 -0.218152 -0.21466) to (5.64699 5.64699 5.64349) with tilt (0 0 0)
+ triclinic box = (-0.218152 -0.218152 -0.218152) to (5.64699 5.64699 5.64699) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.861902 1218.6858 201.76
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.205e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.00118811992934 remap
+ triclinic box = (-0.221636 -0.218152 -0.218152) to (5.65047 5.64699 5.64699) with tilt (0 0 0)
+ triclinic box = (-0.221636 -0.221636 -0.218152) to (5.65047 5.65047 5.64699) with tilt (0 0 0)
+ triclinic box = (-0.221636 -0.221636 -0.221636) to (5.65047 5.65047 5.65047) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.861869 -1354.4738 202.48
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.205e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.00118390007955 remap
+ triclinic box = (-0.225112 -0.221636 -0.221636) to (5.65395 5.65047 5.65047) with tilt (0 0 0)
+ triclinic box = (-0.225112 -0.225112 -0.221636) to (5.65395 5.65395 5.65047) with tilt (0 0 0)
+ triclinic box = (-0.225112 -0.225112 -0.225112) to (5.65395 5.65395 5.65395) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.860694 -3865.8261 203.2
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.384e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.3999999999989 -3.48258671695144
+
+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 ${scale} remap
+change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.00117971009901 remap
+ triclinic box = (-0.22858 -0.225112 -0.225112) to (5.65742 5.65395 5.65395) with tilt (0 0 0)
+ triclinic box = (-0.22858 -0.22858 -0.225112) to (5.65742 5.65742 5.65395) with tilt (0 0 0)
+ triclinic box = (-0.22858 -0.22858 -0.22858) to (5.65742 5.65742 5.65742) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.858404 -6316.8685 203.92
+Loop time of 6.55651e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 6.557e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.00117554967171 remap
+ triclinic box = (-0.23204 -0.22858 -0.22858) to (5.66088 5.65742 5.65742) with tilt (0 0 0)
+ triclinic box = (-0.23204 -0.23204 -0.22858) to (5.66088 5.66088 5.65742) with tilt (0 0 0)
+ triclinic box = (-0.23204 -0.23204 -0.23204) to (5.66088 5.66088 5.66088) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.855025 -8709.0584 204.64
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.00117141848607 remap
+ triclinic box = (-0.235491 -0.23204 -0.23204) to (5.66433 5.66088 5.66088) with tilt (0 0 0)
+ triclinic box = (-0.235491 -0.235491 -0.23204) to (5.66433 5.66433 5.66088) with tilt (0 0 0)
+ triclinic box = (-0.235491 -0.235491 -0.235491) to (5.66433 5.66433 5.66433) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.850585 -11043.815 205.36
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.00116731623489 remap
+ triclinic box = (-0.238935 -0.235491 -0.235491) to (5.66777 5.66433 5.66433) with tilt (0 0 0)
+ triclinic box = (-0.238935 -0.238935 -0.235491) to (5.66777 5.66777 5.66433) with tilt (0 0 0)
+ triclinic box = (-0.238935 -0.238935 -0.238935) to (5.66777 5.66777 5.66777) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.845108 -13322.519 206.08
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.384e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.00116324261524 remap
+ triclinic box = (-0.24237 -0.238935 -0.238935) to (5.67121 5.66777 5.66777) with tilt (0 0 0)
+ triclinic box = (-0.24237 -0.24237 -0.238935) to (5.67121 5.67121 5.66777) with tilt (0 0 0)
+ triclinic box = (-0.24237 -0.24237 -0.24237) to (5.67121 5.67121 5.67121) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.838619 -15546.516 206.8
+Loop time of 2.563e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.563e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.00115919732841 remap
+ triclinic box = (-0.245798 -0.24237 -0.24237) to (5.67463 5.67121 5.67121) with tilt (0 0 0)
+ triclinic box = (-0.245798 -0.245798 -0.24237) to (5.67463 5.67463 5.67121) with tilt (0 0 0)
+ triclinic box = (-0.245798 -0.245798 -0.245798) to (5.67463 5.67463 5.67463) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.831143 -17717.116 207.52
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.861e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.00115518007984 remap
+ triclinic box = (-0.249217 -0.245798 -0.245798) to (5.67805 5.67463 5.67463) with tilt (0 0 0)
+ triclinic box = (-0.249217 -0.249217 -0.245798) to (5.67805 5.67805 5.67463) with tilt (0 0 0)
+ triclinic box = (-0.249217 -0.249217 -0.249217) to (5.67805 5.67805 5.67805) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.822703 -19835.593 208.24
+Loop time of 2.26498e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.265e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.00115119057903 remap
+ triclinic box = (-0.252629 -0.249217 -0.249217) to (5.68146 5.67805 5.67805) with tilt (0 0 0)
+ triclinic box = (-0.252629 -0.252629 -0.249217) to (5.68146 5.68146 5.67805) with tilt (0 0 0)
+ triclinic box = (-0.252629 -0.252629 -0.252629) to (5.68146 5.68146 5.68146) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.813323 -21903.19 208.96
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.00114722853949 remap
+ triclinic box = (-0.256033 -0.252629 -0.252629) to (5.68487 5.68146 5.68146) with tilt (0 0 0)
+ triclinic box = (-0.256033 -0.256033 -0.252629) to (5.68487 5.68487 5.68146) with tilt (0 0 0)
+ triclinic box = (-0.256033 -0.256033 -0.256033) to (5.68487 5.68487 5.68487) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.803024 -23921.116 209.68
+Loop time of 2.44379e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.444e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.00114329367864 remap
+ triclinic box = (-0.259429 -0.256033 -0.256033) to (5.68826 5.68487 5.68487) with tilt (0 0 0)
+ triclinic box = (-0.259429 -0.259429 -0.256033) to (5.68826 5.68826 5.68487) with tilt (0 0 0)
+ triclinic box = (-0.259429 -0.259429 -0.259429) to (5.68826 5.68826 5.68826) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.79183 -25890.55 210.4
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.384e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.00113938571778 remap
+ triclinic box = (-0.262817 -0.259429 -0.259429) to (5.69165 5.68826 5.68826) with tilt (0 0 0)
+ triclinic box = (-0.262817 -0.262817 -0.259429) to (5.69165 5.69165 5.68826) with tilt (0 0 0)
+ triclinic box = (-0.262817 -0.262817 -0.262817) to (5.69165 5.69165 5.69165) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.779761 -27812.639 211.12
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.3899999999989 -3.47247018623305
+
+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 ${scale} remap
+change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.00113550438201 remap
+ triclinic box = (-0.266198 -0.262817 -0.262817) to (5.69503 5.69165 5.69165) with tilt (0 0 0)
+ triclinic box = (-0.266198 -0.266198 -0.262817) to (5.69503 5.69503 5.69165) with tilt (0 0 0)
+ triclinic box = (-0.266198 -0.266198 -0.266198) to (5.69503 5.69503 5.69503) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.76684 -29688.502 211.84
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.00113164940016 remap
+ triclinic box = (-0.269571 -0.266198 -0.266198) to (5.69841 5.69503 5.69503) with tilt (0 0 0)
+ triclinic box = (-0.269571 -0.269571 -0.266198) to (5.69841 5.69841 5.69503) with tilt (0 0 0)
+ triclinic box = (-0.269571 -0.269571 -0.269571) to (5.69841 5.69841 5.69841) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.753085 -31519.227 212.56
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.623e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.00112782050471 remap
+ triclinic box = (-0.272937 -0.269571 -0.269571) to (5.70177 5.69841 5.69841) with tilt (0 0 0)
+ triclinic box = (-0.272937 -0.272937 -0.269571) to (5.70177 5.70177 5.69841) with tilt (0 0 0)
+ triclinic box = (-0.272937 -0.272937 -0.272937) to (5.70177 5.70177 5.70177) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.738517 -33305.877 213.28
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.623e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.00112401743178 remap
+ triclinic box = (-0.276294 -0.272937 -0.272937) to (5.70513 5.70177 5.70177) with tilt (0 0 0)
+ triclinic box = (-0.276294 -0.276294 -0.272937) to (5.70513 5.70513 5.70177) with tilt (0 0 0)
+ triclinic box = (-0.276294 -0.276294 -0.276294) to (5.70513 5.70513 5.70513) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.723157 -35049.484 214
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.384e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.00112023992101 remap
+ triclinic box = (-0.279645 -0.276294 -0.276294) to (5.70848 5.70513 5.70513) with tilt (0 0 0)
+ triclinic box = (-0.279645 -0.279645 -0.276294) to (5.70848 5.70848 5.70513) with tilt (0 0 0)
+ triclinic box = (-0.279645 -0.279645 -0.279645) to (5.70848 5.70848 5.70848) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.707022 -36751.057 214.72
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.861e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.8399999999993 -3.4633777555792
+
+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 ${scale} remap
+change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.00111648771556 remap
+ triclinic box = (-0.282988 -0.279645 -0.279645) to (5.71182 5.70848 5.70848) with tilt (0 0 0)
+ triclinic box = (-0.282988 -0.282988 -0.279645) to (5.71182 5.71182 5.70848) with tilt (0 0 0)
+ triclinic box = (-0.282988 -0.282988 -0.282988) to (5.71182 5.71182 5.71182) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.690132 -38411.578 215.44
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.9299999999997 -3.4612664882925
+
+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 ${scale} remap
+change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.00111276056198 remap
+ triclinic box = (-0.286323 -0.282988 -0.282988) to (5.71516 5.71182 5.71182) with tilt (0 0 0)
+ triclinic box = (-0.286323 -0.286323 -0.282988) to (5.71516 5.71516 5.71182) with tilt (0 0 0)
+ triclinic box = (-0.286323 -0.286323 -0.286323) to (5.71516 5.71516 5.71516) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.672509 -39943.013 216.16
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.384e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.00110905821022 remap
+ triclinic box = (-0.289651 -0.286323 -0.286323) to (5.71849 5.71516 5.71516) with tilt (0 0 0)
+ triclinic box = (-0.289651 -0.289651 -0.286323) to (5.71849 5.71849 5.71516) with tilt (0 0 0)
+ triclinic box = (-0.289651 -0.289651 -0.289651) to (5.71849 5.71849 5.71849) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.654292 -41126.388 216.88
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.623e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.00110538041355 remap
+ triclinic box = (-0.292972 -0.289651 -0.289651) to (5.72181 5.71849 5.71849) with tilt (0 0 0)
+ triclinic box = (-0.292972 -0.292972 -0.289651) to (5.72181 5.72181 5.71849) with tilt (0 0 0)
+ triclinic box = (-0.292972 -0.292972 -0.292972) to (5.72181 5.72181 5.72181) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.635551 -42275.674 217.6
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.00110172692849 remap
+ triclinic box = (-0.296285 -0.292972 -0.292972) to (5.72512 5.72181 5.72181) with tilt (0 0 0)
+ triclinic box = (-0.296285 -0.296285 -0.292972) to (5.72512 5.72512 5.72181) with tilt (0 0 0)
+ triclinic box = (-0.296285 -0.296285 -0.296285) to (5.72512 5.72512 5.72512) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.6163 -43391.705 218.32
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.384e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.00109809751476 remap
+ triclinic box = (-0.299591 -0.296285 -0.296285) to (5.72843 5.72512 5.72512) with tilt (0 0 0)
+ triclinic box = (-0.299591 -0.299591 -0.296285) to (5.72843 5.72843 5.72512) with tilt (0 0 0)
+ triclinic box = (-0.299591 -0.299591 -0.299591) to (5.72843 5.72843 5.72843) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.596556 -44475.291 219.04
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.623e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.00109449193525 remap
+ triclinic box = (-0.30289 -0.299591 -0.299591) to (5.73172 5.72843 5.72843) with tilt (0 0 0)
+ triclinic box = (-0.30289 -0.30289 -0.299591) to (5.73172 5.73172 5.72843) with tilt (0 0 0)
+ triclinic box = (-0.30289 -0.30289 -0.30289) to (5.73172 5.73172 5.73172) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.576332 -45527.226 219.76
+Loop time of 3.17097e-05 on 4 procs for 0 steps with 8 atoms
+
+788.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 3.171e-05 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.00109090995595 remap
+ triclinic box = (-0.306181 -0.30289 -0.30289) to (5.73502 5.73172 5.73172) with tilt (0 0 0)
+ triclinic box = (-0.306181 -0.306181 -0.30289) to (5.73502 5.73502 5.73172) with tilt (0 0 0)
+ triclinic box = (-0.306181 -0.306181 -0.306181) to (5.73502 5.73502 5.73502) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.555642 -46548.278 220.48
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.00108735134592 remap
+ triclinic box = (-0.309466 -0.306181 -0.306181) to (5.7383 5.73502 5.73502) with tilt (0 0 0)
+ triclinic box = (-0.309466 -0.309466 -0.306181) to (5.7383 5.7383 5.73502) with tilt (0 0 0)
+ triclinic box = (-0.309466 -0.309466 -0.309466) to (5.7383 5.7383 5.7383) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.5345 -47539.201 221.2
+Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.503e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.00108381587718 remap
+ triclinic box = (-0.312743 -0.309466 -0.309466) to (5.74158 5.7383 5.7383) with tilt (0 0 0)
+ triclinic box = (-0.312743 -0.312743 -0.309466) to (5.74158 5.74158 5.7383) with tilt (0 0 0)
+ triclinic box = (-0.312743 -0.312743 -0.312743) to (5.74158 5.74158 5.74158) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.512919 -48500.725 221.92
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.00108030332476 remap
+ triclinic box = (-0.316013 -0.312743 -0.312743) to (5.74485 5.74158 5.74158) with tilt (0 0 0)
+ triclinic box = (-0.316013 -0.316013 -0.312743) to (5.74485 5.74485 5.74158) with tilt (0 0 0)
+ triclinic box = (-0.316013 -0.316013 -0.316013) to (5.74485 5.74485 5.74485) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.490913 -49433.564 222.64
+Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.503e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.00107681346655 remap
+ triclinic box = (-0.319277 -0.316013 -0.316013) to (5.74811 5.74485 5.74485) with tilt (0 0 0)
+ triclinic box = (-0.319277 -0.319277 -0.316013) to (5.74811 5.74811 5.74485) with tilt (0 0 0)
+ triclinic box = (-0.319277 -0.319277 -0.319277) to (5.74811 5.74811 5.74811) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.468494 -50338.414 223.36
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.9200000000003 -3.4335616885171
+
+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 ${scale} remap
+change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.00107334608333 remap
+ triclinic box = (-0.322533 -0.319277 -0.319277) to (5.75137 5.74811 5.74811) with tilt (0 0 0)
+ triclinic box = (-0.322533 -0.322533 -0.319277) to (5.75137 5.75137 5.74811) with tilt (0 0 0)
+ triclinic box = (-0.322533 -0.322533 -0.322533) to (5.75137 5.75137 5.75137) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.445674 -51215.952 224.08
+Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.623e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.0100000000003 -3.4307092257461
+
+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 ${scale} remap
+change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.00106990095868 remap
+ triclinic box = (-0.325782 -0.322533 -0.322533) to (5.75462 5.75137 5.75137) with tilt (0 0 0)
+ triclinic box = (-0.325782 -0.325782 -0.322533) to (5.75462 5.75462 5.75137) with tilt (0 0 0)
+ triclinic box = (-0.325782 -0.325782 -0.325782) to (5.75462 5.75462 5.75462) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.422466 -52066.839 224.8
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.00106647787897 remap
+ triclinic box = (-0.329024 -0.325782 -0.325782) to (5.75786 5.75462 5.75462) with tilt (0 0 0)
+ triclinic box = (-0.329024 -0.329024 -0.325782) to (5.75786 5.75786 5.75462) with tilt (0 0 0)
+ triclinic box = (-0.329024 -0.329024 -0.329024) to (5.75786 5.75786 5.75786) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.398881 -52891.72 225.52
+Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.861e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.00106307663326 remap
+ triclinic box = (-0.33226 -0.329024 -0.329024) to (5.76109 5.75786 5.75786) with tilt (0 0 0)
+ triclinic box = (-0.33226 -0.33226 -0.329024) to (5.76109 5.76109 5.75786) with tilt (0 0 0)
+ triclinic box = (-0.33226 -0.33226 -0.33226) to (5.76109 5.76109 5.76109) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.374932 -53691.221 226.24
+Loop time of 2.32458e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.325e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.00105969701333 remap
+ triclinic box = (-0.335488 -0.33226 -0.33226) to (5.76432 5.76109 5.76109) with tilt (0 0 0)
+ triclinic box = (-0.335488 -0.335488 -0.33226) to (5.76432 5.76432 5.76109) with tilt (0 0 0)
+ triclinic box = (-0.335488 -0.335488 -0.335488) to (5.76432 5.76432 5.76432) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.350628 -54465.955 226.96
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.384e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.00105633881357 remap
+ triclinic box = (-0.33871 -0.335488 -0.335488) to (5.76755 5.76432 5.76432) with tilt (0 0 0)
+ triclinic box = (-0.33871 -0.33871 -0.335488) to (5.76755 5.76755 5.76432) with tilt (0 0 0)
+ triclinic box = (-0.33871 -0.33871 -0.33871) to (5.76755 5.76755 5.76755) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.325983 -55216.518 227.68
+Loop time of 3.03984e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 3.04e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.00105300183098 remap
+ triclinic box = (-0.341925 -0.33871 -0.33871) to (5.77076 5.76755 5.76755) with tilt (0 0 0)
+ triclinic box = (-0.341925 -0.341925 -0.33871) to (5.77076 5.77076 5.76755) with tilt (0 0 0)
+ triclinic box = (-0.341925 -0.341925 -0.341925) to (5.77076 5.77076 5.77076) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.301005 -55943.493 228.4
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.00104968586512 remap
+ triclinic box = (-0.345133 -0.341925 -0.341925) to (5.77397 5.77076 5.77076) with tilt (0 0 0)
+ triclinic box = (-0.345133 -0.345133 -0.341925) to (5.77397 5.77397 5.77076) with tilt (0 0 0)
+ triclinic box = (-0.345133 -0.345133 -0.345133) to (5.77397 5.77397 5.77397) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.275705 -56647.446 229.12
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.384e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.00104639071808 remap
+ triclinic box = (-0.348335 -0.345133 -0.345133) to (5.77717 5.77397 5.77397) with tilt (0 0 0)
+ triclinic box = (-0.348335 -0.348335 -0.345133) to (5.77717 5.77717 5.77397) with tilt (0 0 0)
+ triclinic box = (-0.348335 -0.348335 -0.348335) to (5.77717 5.77717 5.77717) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.250095 -57328.932 229.84
+Loop time of 2.26498e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.265e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.00104311619438 remap
+ triclinic box = (-0.351529 -0.348335 -0.348335) to (5.78036 5.77717 5.77717) with tilt (0 0 0)
+ triclinic box = (-0.351529 -0.351529 -0.348335) to (5.78036 5.78036 5.77717) with tilt (0 0 0)
+ triclinic box = (-0.351529 -0.351529 -0.351529) to (5.78036 5.78036 5.78036) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.224183 -57988.489 230.56
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.384e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.00103986210104 remap
+ triclinic box = (-0.354718 -0.351529 -0.351529) to (5.78355 5.78036 5.78036) with tilt (0 0 0)
+ triclinic box = (-0.354718 -0.354718 -0.351529) to (5.78355 5.78355 5.78036) with tilt (0 0 0)
+ triclinic box = (-0.354718 -0.354718 -0.354718) to (5.78355 5.78355 5.78355) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.197979 -58626.644 231.28
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.205e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${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 ${scale} remap
+change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.00103662824744 remap
+ triclinic box = (-0.357899 -0.354718 -0.354718) to (5.78673 5.78355 5.78355) with tilt (0 0 0)
+ triclinic box = (-0.357899 -0.357899 -0.354718) to (5.78673 5.78673 5.78355) with tilt (0 0 0)
+ triclinic box = (-0.357899 -0.357899 -0.357899) to (5.78673 5.78673 5.78673) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 2.33394 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.171493 -59243.909 232
+Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.205e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+29.0000000000008 -3.39643667514477
+
+next i
+jump SELF loop
+Total wall time: 0:00:00
diff --git a/examples/vashishta/log.13Sep16.vashishta.sio2.g++.1 b/examples/vashishta/log.13Sep16.vashishta.sio2.g++.1
new file mode 100644
index 0000000000..5551e66bd0
--- /dev/null
+++ b/examples/vashishta/log.13Sep16.vashishta.sio2.g++.1
@@ -0,0 +1,86 @@
+LAMMPS (7 Sep 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 2.14363 on 1 procs for 100 steps with 576 atoms
+
+Performance: 4.031 ns/day, 5.955 hours/ns, 46.650 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
+
+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.13Sep16.vashishta.sio2.g++.4
new file mode 100644
index 0000000000..67ce8af258
--- /dev/null
+++ b/examples/vashishta/log.13Sep16.vashishta.sio2.g++.4
@@ -0,0 +1,86 @@
+LAMMPS (7 Sep 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 0.595482 on 4 procs for 100 steps with 576 atoms
+
+Performance: 14.509 ns/day, 1.654 hours/ns, 167.931 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
+
+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.table.inp.g++.1 b/examples/vashishta/log.13Sep16.vashishta.table.inp.g++.1
new file mode 100644
index 0000000000..0991be5305
--- /dev/null
+++ b/examples/vashishta/log.13Sep16.vashishta.table.inp.g++.1
@@ -0,0 +1,5276 @@
+LAMMPS (7 Sep 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/table 100000 0.2
+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 ${scale} remap
+change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap
+ triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
+ triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
+ triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 7
+ ghost atom cutoff = 7
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.633958 315900.51 160.72
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.09 -3.07924476110437
+
+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 ${scale} remap
+change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.00149105588627 remap
+ triclinic box = (-0.00811894 -0.00406553 -0.00406553) to (5.43695 5.4329 5.4329) with tilt (0 0 0)
+ triclinic box = (-0.00811894 -0.00811894 -0.00406553) to (5.43695 5.43695 5.4329) with tilt (0 0 0)
+ triclinic box = (-0.00811894 -0.00811894 -0.00811894) to (5.43695 5.43695 5.43695) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.773834 306658.05 161.44
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.1799999999997 -3.09672919361856
+
+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 ${scale} remap
+change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.00148441583558 remap
+ triclinic box = (-0.0121603 -0.00811894 -0.00811894) to (5.441 5.43695 5.43695) with tilt (0 0 0)
+ triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
+ triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.909614 297676.86 162.16
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.2699999999996 -3.11370181236748
+
+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 ${scale} remap
+change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.00147783466245 remap
+ triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0)
+ triclinic box = (-0.0161898 -0.0161898 -0.0121603) to (5.44502 5.44502 5.441) with tilt (0 0 0)
+ triclinic box = (-0.0161898 -0.0161898 -0.0161898) to (5.44502 5.44502 5.44502) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.041417 288949.18 162.88
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.3599999999999 -3.13017708183533
+
+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 ${scale} remap
+change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.00147131158722 remap
+ triclinic box = (-0.0202073 -0.0161898 -0.0161898) to (5.44904 5.44502 5.44502) with tilt (0 0 0)
+ triclinic box = (-0.0202073 -0.0202073 -0.0161898) to (5.44904 5.44904 5.44502) with tilt (0 0 0)
+ triclinic box = (-0.0202073 -0.0202073 -0.0202073) to (5.44904 5.44904 5.44904) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.169352 280467.47 163.6
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.4500000000002 -3.14616903315461
+
+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 ${scale} remap
+change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.00146484584395 remap
+ triclinic box = (-0.0242131 -0.0202073 -0.0202073) to (5.45305 5.44904 5.44904) with tilt (0 0 0)
+ triclinic box = (-0.0242131 -0.0242131 -0.0202073) to (5.45305 5.45305 5.44904) with tilt (0 0 0)
+ triclinic box = (-0.0242131 -0.0242131 -0.0242131) to (5.45305 5.45305 5.45305) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.29353 272224.45 164.32
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.5400000000003 -3.16169128462301
+
+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 ${scale} remap
+change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.0014584366801 remap
+ triclinic box = (-0.0282073 -0.0242131 -0.0242131) to (5.45704 5.45305 5.45305) with tilt (0 0 0)
+ triclinic box = (-0.0282073 -0.0282073 -0.0242131) to (5.45704 5.45704 5.45305) with tilt (0 0 0)
+ triclinic box = (-0.0282073 -0.0282073 -0.0282073) to (5.45704 5.45704 5.45704) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.414056 264213.09 165.04
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.6300000000001 -3.17675702854269
+
+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 ${scale} remap
+change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.00145208335626 remap
+ triclinic box = (-0.0321898 -0.0282073 -0.0282073) to (5.46103 5.45704 5.45704) with tilt (0 0 0)
+ triclinic box = (-0.0321898 -0.0321898 -0.0282073) to (5.46103 5.46103 5.45704) with tilt (0 0 0)
+ triclinic box = (-0.0321898 -0.0321898 -0.0321898) to (5.46103 5.46103 5.46103) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.531033 256426.59 165.76
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.7200000000001 -3.19137907910259
+
+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 ${scale} remap
+change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.00144578514582 remap
+ triclinic box = (-0.0361608 -0.0321898 -0.0321898) to (5.465 5.46103 5.46103) with tilt (0 0 0)
+ triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0)
+ triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.644559 248858.32 166.48
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.8100000000003 -3.20556992522185
+
+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 ${scale} remap
+change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.00143954133473 remap
+ triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
+ triclinic box = (-0.0401203 -0.0401203 -0.0361608) to (5.46896 5.46896 5.465) with tilt (0 0 0)
+ triclinic box = (-0.0401203 -0.0401203 -0.0401203) to (5.46896 5.46896 5.46896) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.754685 240961.63 167.2
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.9000000000003 -3.21933562950284
+
+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 ${scale} remap
+change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.00143335122124 remap
+ triclinic box = (-0.0440686 -0.0401203 -0.0401203) to (5.4729 5.46896 5.46896) with tilt (0 0 0)
+ triclinic box = (-0.0440686 -0.0440686 -0.0401203) to (5.4729 5.4729 5.46896) with tilt (0 0 0)
+ triclinic box = (-0.0440686 -0.0440686 -0.0440686) to (5.4729 5.4729 5.4729) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.861048 232444.2 167.92
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.9900000000005 -3.2326310536184
+
+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 ${scale} remap
+change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.00142721411559 remap
+ triclinic box = (-0.0480055 -0.0440686 -0.0440686) to (5.47684 5.4729 5.4729) with tilt (0 0 0)
+ triclinic box = (-0.0480055 -0.0480055 -0.0440686) to (5.47684 5.47684 5.4729) with tilt (0 0 0)
+ triclinic box = (-0.0480055 -0.0480055 -0.0480055) to (5.47684 5.47684 5.47684) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.963633 224145.1 168.64
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.0800000000004 -3.24545417461743
+
+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 ${scale} remap
+change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.00142112933981 remap
+ triclinic box = (-0.0519313 -0.0480055 -0.0480055) to (5.48077 5.47684 5.47684) with tilt (0 0 0)
+ triclinic box = (-0.0519313 -0.0519313 -0.0480055) to (5.48077 5.48077 5.47684) with tilt (0 0 0)
+ triclinic box = (-0.0519313 -0.0519313 -0.0519313) to (5.48077 5.48077 5.48077) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.062537 216058.22 169.36
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.1700000000001 -3.25781708529455
+
+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 ${scale} remap
+change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.00141509622744 remap
+ triclinic box = (-0.0558459 -0.0519313 -0.0519313) to (5.48468 5.48077 5.48077) with tilt (0 0 0)
+ triclinic box = (-0.0558459 -0.0558459 -0.0519313) to (5.48468 5.48468 5.48077) with tilt (0 0 0)
+ triclinic box = (-0.0558459 -0.0558459 -0.0558459) to (5.48468 5.48468 5.48468) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.157852 208177.67 170.08
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.2600000000005 -3.26973156065351
+
+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 ${scale} remap
+change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.00140911412325 remap
+ triclinic box = (-0.0597495 -0.0558459 -0.0558459) to (5.48858 5.48468 5.48468) with tilt (0 0 0)
+ triclinic box = (-0.0597495 -0.0597495 -0.0558459) to (5.48858 5.48858 5.48468) with tilt (0 0 0)
+ triclinic box = (-0.0597495 -0.0597495 -0.0597495) to (5.48858 5.48858 5.48858) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.249672 200497.73 170.8
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.3500000000002 -3.2812090201723
+
+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 ${scale} remap
+change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.00140318238311 remap
+ triclinic box = (-0.0636422 -0.0597495 -0.0597495) to (5.49248 5.48858 5.48858) with tilt (0 0 0)
+ triclinic box = (-0.0636422 -0.0636422 -0.0597495) to (5.49248 5.49248 5.48858) with tilt (0 0 0)
+ triclinic box = (-0.0636422 -0.0636422 -0.0636422) to (5.49248 5.49248 5.49248) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.338085 193012.87 171.52
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.4400000000004 -3.29226057421917
+
+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 ${scale} remap
+change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.00139730037362 remap
+ triclinic box = (-0.067524 -0.0636422 -0.0636422) to (5.49636 5.49248 5.49248) with tilt (0 0 0)
+ triclinic box = (-0.067524 -0.067524 -0.0636422) to (5.49636 5.49636 5.49248) with tilt (0 0 0)
+ triclinic box = (-0.067524 -0.067524 -0.067524) to (5.49636 5.49636 5.49636) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.423176 185717.72 172.24
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.5300000000002 -3.3028970269302
+
+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 ${scale} remap
+change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.00139146747202 remap
+ triclinic box = (-0.071395 -0.067524 -0.067524) to (5.50023 5.49636 5.49636) with tilt (0 0 0)
+ triclinic box = (-0.071395 -0.071395 -0.067524) to (5.50023 5.50023 5.49636) with tilt (0 0 0)
+ triclinic box = (-0.071395 -0.071395 -0.071395) to (5.50023 5.50023 5.50023) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.505031 178607.08 172.96
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.6200000000004 -3.31312888783496
+
+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 ${scale} remap
+change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.00138568306585 remap
+ triclinic box = (-0.0752552 -0.071395 -0.071395) to (5.50409 5.50023 5.50023) with tilt (0 0 0)
+ triclinic box = (-0.0752552 -0.0752552 -0.071395) to (5.50409 5.50409 5.50023) with tilt (0 0 0)
+ triclinic box = (-0.0752552 -0.0752552 -0.0752552) to (5.50409 5.50409 5.50409) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.583731 171675.9 173.68
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.7100000000001 -3.32296638082467
+
+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 ${scale} remap
+change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.00137994655284 remap
+ triclinic box = (-0.0791048 -0.0752552 -0.0752552) to (5.50794 5.50409 5.50409) with tilt (0 0 0)
+ triclinic box = (-0.0791048 -0.0791048 -0.0752552) to (5.50794 5.50794 5.50409) with tilt (0 0 0)
+ triclinic box = (-0.0791048 -0.0791048 -0.0791048) to (5.50794 5.50794 5.50794) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.659356 164919.3 174.4
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.7999999999999 -3.33241945212794
+
+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 ${scale} remap
+change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.00137425734062 remap
+ triclinic box = (-0.0829438 -0.0791048 -0.0791048) to (5.51178 5.50794 5.50794) with tilt (0 0 0)
+ triclinic box = (-0.0829438 -0.0829438 -0.0791048) to (5.51178 5.51178 5.50794) with tilt (0 0 0)
+ triclinic box = (-0.0829438 -0.0829438 -0.0829438) to (5.51178 5.51178 5.51178) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.731982 158332.53 175.12
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 420 ave 420 max 420 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.89 -3.34149777744401
+
+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 ${scale} remap
+change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.00136861484656 remap
+ triclinic box = (-0.0867724 -0.0829438 -0.0829438) to (5.51561 5.51178 5.51178) with tilt (0 0 0)
+ triclinic box = (-0.0867724 -0.0867724 -0.0829438) to (5.51561 5.51561 5.51178) with tilt (0 0 0)
+ triclinic box = (-0.0867724 -0.0867724 -0.0867724) to (5.51561 5.51561 5.51561) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.801686 151911 175.84
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.9800000000002 -3.35021077299747
+
+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 ${scale} remap
+change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.00136301849755 remap
+ triclinic box = (-0.0905904 -0.0867724 -0.0867724) to (5.51943 5.51561 5.51561) with tilt (0 0 0)
+ triclinic box = (-0.0905904 -0.0905904 -0.0867724) to (5.51943 5.51943 5.51561) with tilt (0 0 0)
+ triclinic box = (-0.0905904 -0.0905904 -0.0905904) to (5.51943 5.51943 5.51943) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.86854 145650.27 176.56
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.0700000000002 -3.35856755860264
+
+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 ${scale} remap
+change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.00135746772984 remap
+ triclinic box = (-0.0943981 -0.0905904 -0.0905904) to (5.52323 5.51943 5.51943) with tilt (0 0 0)
+ triclinic box = (-0.0943981 -0.0943981 -0.0905904) to (5.52323 5.52323 5.51943) with tilt (0 0 0)
+ triclinic box = (-0.0943981 -0.0943981 -0.0943981) to (5.52323 5.52323 5.52323) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.932617 139545.99 177.28
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.1600000000005 -3.36657708746844
+
+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 ${scale} remap
+change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.00135196198879 remap
+ triclinic box = (-0.0981955 -0.0943981 -0.0943981) to (5.52703 5.52323 5.52323) with tilt (0 0 0)
+ triclinic box = (-0.0981955 -0.0981955 -0.0943981) to (5.52703 5.52703 5.52323) with tilt (0 0 0)
+ triclinic box = (-0.0981955 -0.0981955 -0.0981955) to (5.52703 5.52703 5.52703) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.993984 133593.98 178
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.2500000000003 -3.37424801030897
+
+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 ${scale} remap
+change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.00134650072876 remap
+ triclinic box = (-0.101983 -0.0981955 -0.0981955) to (5.53082 5.52703 5.52703) with tilt (0 0 0)
+ triclinic box = (-0.101983 -0.101983 -0.0981955) to (5.53082 5.53082 5.52703) with tilt (0 0 0)
+ triclinic box = (-0.101983 -0.101983 -0.101983) to (5.53082 5.53082 5.53082) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.05271 127790.17 178.72
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.34 -3.38158876850745
+
+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 ${scale} remap
+change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.00134108341287 remap
+ triclinic box = (-0.10576 -0.101983 -0.101983) to (5.53459 5.53082 5.53082) with tilt (0 0 0)
+ triclinic box = (-0.10576 -0.10576 -0.101983) to (5.53459 5.53459 5.53082) with tilt (0 0 0)
+ triclinic box = (-0.10576 -0.10576 -0.10576) to (5.53459 5.53459 5.53459) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.108861 122130.62 179.44
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.4299999999997 -3.38860757333225
+
+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 ${scale} remap
+change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.00133570951285 remap
+ triclinic box = (-0.109527 -0.10576 -0.10576) to (5.53836 5.53459 5.53459) with tilt (0 0 0)
+ triclinic box = (-0.109527 -0.109527 -0.10576) to (5.53836 5.53836 5.53459) with tilt (0 0 0)
+ triclinic box = (-0.109527 -0.109527 -0.109527) to (5.53836 5.53836 5.53836) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.162499 116611.48 180.16
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.5199999999998 -3.39531243473289
+
+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 ${scale} remap
+change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.00133037850885 remap
+ triclinic box = (-0.113284 -0.109527 -0.109527) to (5.54212 5.53836 5.53836) with tilt (0 0 0)
+ triclinic box = (-0.113284 -0.113284 -0.109527) to (5.54212 5.54212 5.53836) with tilt (0 0 0)
+ triclinic box = (-0.113284 -0.113284 -0.113284) to (5.54212 5.54212 5.54212) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.213689 111229.06 180.88
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.6099999999997 -3.40171110563535
+
+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 ${scale} remap
+change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.00132508988931 remap
+ triclinic box = (-0.117031 -0.113284 -0.113284) to (5.54587 5.54212 5.54212) with tilt (0 0 0)
+ triclinic box = (-0.117031 -0.117031 -0.113284) to (5.54587 5.54587 5.54212) with tilt (0 0 0)
+ triclinic box = (-0.117031 -0.117031 -0.117031) to (5.54587 5.54587 5.54587) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.262489 105979.74 181.6
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.6999999999996 -3.40781118615957
+
+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 ${scale} remap
+change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.00131984315076 remap
+ triclinic box = (-0.120768 -0.117031 -0.117031) to (5.5496 5.54587 5.54587) with tilt (0 0 0)
+ triclinic box = (-0.120768 -0.120768 -0.117031) to (5.5496 5.5496 5.54587) with tilt (0 0 0)
+ triclinic box = (-0.120768 -0.120768 -0.120768) to (5.5496 5.5496 5.5496) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.30896 100860.02 182.32
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.7899999999997 -3.41362005494696
+
+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 ${scale} remap
+change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.00131463779767 remap
+ triclinic box = (-0.124495 -0.120768 -0.120768) to (5.55333 5.5496 5.5496) with tilt (0 0 0)
+ triclinic box = (-0.124495 -0.124495 -0.120768) to (5.55333 5.55333 5.5496) with tilt (0 0 0)
+ triclinic box = (-0.124495 -0.124495 -0.124495) to (5.55333 5.55333 5.55333) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.353159 95866.501 183.04
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.88 -3.41914489069788
+
+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 ${scale} remap
+change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.00130947334229 remap
+ triclinic box = (-0.128212 -0.124495 -0.124495) to (5.55705 5.55333 5.55333) with tilt (0 0 0)
+ triclinic box = (-0.128212 -0.128212 -0.124495) to (5.55705 5.55705 5.55333) with tilt (0 0 0)
+ triclinic box = (-0.128212 -0.128212 -0.128212) to (5.55705 5.55705 5.55705) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.395142 90995.883 183.76
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.9699999999997 -3.42439268963348
+
+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 ${scale} remap
+change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.00130434930454 remap
+ triclinic box = (-0.13192 -0.128212 -0.128212) to (5.56076 5.55705 5.55705) with tilt (0 0 0)
+ triclinic box = (-0.13192 -0.13192 -0.128212) to (5.56076 5.56076 5.55705) with tilt (0 0 0)
+ triclinic box = (-0.13192 -0.13192 -0.13192) to (5.56076 5.56076 5.56076) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.434962 86244.965 184.48
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.0599999999998 -3.42937026312516
+
+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 ${scale} remap
+change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.00129926521177 remap
+ triclinic box = (-0.135618 -0.13192 -0.13192) to (5.56445 5.56076 5.56076) with tilt (0 0 0)
+ triclinic box = (-0.135618 -0.135618 -0.13192) to (5.56445 5.56445 5.56076) with tilt (0 0 0)
+ triclinic box = (-0.135618 -0.135618 -0.135618) to (5.56445 5.56445 5.56445) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.472674 81610.635 185.2
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.1499999999995 -3.43408424864333
+
+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 ${scale} remap
+change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.00129422059873 remap
+ triclinic box = (-0.139307 -0.135618 -0.135618) to (5.56814 5.56445 5.56445) with tilt (0 0 0)
+ triclinic box = (-0.139307 -0.139307 -0.135618) to (5.56814 5.56814 5.56445) with tilt (0 0 0)
+ triclinic box = (-0.139307 -0.139307 -0.139307) to (5.56814 5.56814 5.56814) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.508329 77089.873 185.92
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.2399999999998 -3.43854111065203
+
+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 ${scale} remap
+change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.00128921500731 remap
+ triclinic box = (-0.142986 -0.139307 -0.139307) to (5.57182 5.56814 5.56814) with tilt (0 0 0)
+ triclinic box = (-0.142986 -0.142986 -0.139307) to (5.57182 5.57182 5.56814) with tilt (0 0 0)
+ triclinic box = (-0.142986 -0.142986 -0.142986) to (5.57182 5.57182 5.57182) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.541977 72679.744 186.64
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 560 ave 560 max 560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.3299999999999 -3.44274714722931
+
+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 ${scale} remap
+change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.0012842479865 remap
+ triclinic box = (-0.146656 -0.142986 -0.142986) to (5.57549 5.57182 5.57182) with tilt (0 0 0)
+ triclinic box = (-0.146656 -0.146656 -0.142986) to (5.57549 5.57549 5.57182) with tilt (0 0 0)
+ triclinic box = (-0.146656 -0.146656 -0.146656) to (5.57549 5.57549 5.57549) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.573668 68377.396 187.36
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.4199999999997 -3.44670849623453
+
+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 ${scale} remap
+change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.00127931909221 remap
+ triclinic box = (-0.150316 -0.146656 -0.146656) to (5.57915 5.57549 5.57549) with tilt (0 0 0)
+ triclinic box = (-0.150316 -0.150316 -0.146656) to (5.57915 5.57915 5.57549) with tilt (0 0 0)
+ triclinic box = (-0.150316 -0.150316 -0.150316) to (5.57915 5.57915 5.57915) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.603449 64180.063 188.08
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.5100000000001 -3.45043112723527
+
+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 ${scale} remap
+change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.00127442788711 remap
+ triclinic box = (-0.153967 -0.150316 -0.150316) to (5.5828 5.57915 5.57915) with tilt (0 0 0)
+ triclinic box = (-0.153967 -0.153967 -0.150316) to (5.5828 5.5828 5.57915) with tilt (0 0 0)
+ triclinic box = (-0.153967 -0.153967 -0.153967) to (5.5828 5.5828 5.5828) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.631367 60085.061 188.8
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.5999999999998 -3.45392085701917
+
+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 ${scale} remap
+change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.00126957394058 remap
+ triclinic box = (-0.157608 -0.153967 -0.153967) to (5.58644 5.5828 5.5828) with tilt (0 0 0)
+ triclinic box = (-0.157608 -0.157608 -0.153967) to (5.58644 5.58644 5.5828) with tilt (0 0 0)
+ triclinic box = (-0.157608 -0.157608 -0.157608) to (5.58644 5.58644 5.58644) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.657467 56089.766 189.52
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.6899999999998 -3.45718337884912
+
+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 ${scale} remap
+change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.0012647568285 remap
+ triclinic box = (-0.161241 -0.157608 -0.157608) to (5.59008 5.58644 5.58644) with tilt (0 0 0)
+ triclinic box = (-0.161241 -0.161241 -0.157608) to (5.59008 5.59008 5.58644) with tilt (0 0 0)
+ triclinic box = (-0.161241 -0.161241 -0.161241) to (5.59008 5.59008 5.59008) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.681794 52191.647 190.24
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.78 -3.46022420465504
+
+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 ${scale} remap
+change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.00125997613317 remap
+ triclinic box = (-0.164864 -0.161241 -0.161241) to (5.5937 5.59008 5.59008) with tilt (0 0 0)
+ triclinic box = (-0.164864 -0.164864 -0.161241) to (5.5937 5.5937 5.59008) with tilt (0 0 0)
+ triclinic box = (-0.164864 -0.164864 -0.164864) to (5.5937 5.5937 5.5937) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.70439 48388.232 190.96
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.8699999999999 -3.46304873498094
+
+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 ${scale} remap
+change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.00125523144319 remap
+ triclinic box = (-0.168478 -0.164864 -0.164864) to (5.59731 5.5937 5.5937) with tilt (0 0 0)
+ triclinic box = (-0.168478 -0.168478 -0.164864) to (5.59731 5.59731 5.5937) with tilt (0 0 0)
+ triclinic box = (-0.168478 -0.168478 -0.168478) to (5.59731 5.59731 5.59731) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.725298 44677.126 191.68
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.9599999999996 -3.46566221328402
+
+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 ${scale} remap
+change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.00125052235334 remap
+ triclinic box = (-0.172083 -0.168478 -0.168478) to (5.60092 5.59731 5.59731) with tilt (0 0 0)
+ triclinic box = (-0.172083 -0.172083 -0.168478) to (5.60092 5.60092 5.59731) with tilt (0 0 0)
+ triclinic box = (-0.172083 -0.172083 -0.172083) to (5.60092 5.60092 5.60092) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.744558 41055.991 192.4
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.0499999999997 -3.46806977472626
+
+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 ${scale} remap
+change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.00124584846443 remap
+ triclinic box = (-0.175679 -0.172083 -0.172083) to (5.60451 5.60092 5.60092) with tilt (0 0 0)
+ triclinic box = (-0.175679 -0.175679 -0.172083) to (5.60451 5.60451 5.60092) with tilt (0 0 0)
+ triclinic box = (-0.175679 -0.175679 -0.175679) to (5.60451 5.60451 5.60451) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.762211 37522.574 193.12
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.1399999999998 -3.47027638084147
+
+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 ${scale} remap
+change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.00124120938324 remap
+ triclinic box = (-0.179267 -0.175679 -0.175679) to (5.6081 5.60451 5.60451) with tilt (0 0 0)
+ triclinic box = (-0.179267 -0.179267 -0.175679) to (5.6081 5.6081 5.60451) with tilt (0 0 0)
+ triclinic box = (-0.179267 -0.179267 -0.179267) to (5.6081 5.6081 5.6081) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.778295 34074.66 193.84
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.2299999999998 -3.47228692286952
+
+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 ${scale} remap
+change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.00123660472238 remap
+ triclinic box = (-0.182845 -0.179267 -0.179267) to (5.61168 5.6081 5.6081) with tilt (0 0 0)
+ triclinic box = (-0.182845 -0.182845 -0.179267) to (5.61168 5.61168 5.6081) with tilt (0 0 0)
+ triclinic box = (-0.182845 -0.182845 -0.182845) to (5.61168 5.61168 5.61168) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.792849 30710.111 194.56
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.3199999999999 -3.47410613611889
+
+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 ${scale} remap
+change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.00123203410018 remap
+ triclinic box = (-0.186414 -0.182845 -0.182845) to (5.61525 5.61168 5.61168) with tilt (0 0 0)
+ triclinic box = (-0.186414 -0.186414 -0.182845) to (5.61525 5.61525 5.61168) with tilt (0 0 0)
+ triclinic box = (-0.186414 -0.186414 -0.186414) to (5.61525 5.61525 5.61525) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.805909 27426.844 195.28
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.4099999999996 -3.47573864495607
+
+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 ${scale} remap
+change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.00122749714061 remap
+ triclinic box = (-0.189975 -0.186414 -0.186414) to (5.61881 5.61525 5.61525) with tilt (0 0 0)
+ triclinic box = (-0.189975 -0.189975 -0.186414) to (5.61881 5.61881 5.61525) with tilt (0 0 0)
+ triclinic box = (-0.189975 -0.189975 -0.189975) to (5.61881 5.61881 5.61881) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.817512 24222.839 196
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.4999999999996 -3.47718895065578
+
+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 ${scale} remap
+change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.00122299347313 remap
+ triclinic box = (-0.193527 -0.189975 -0.189975) to (5.62236 5.61881 5.61881) with tilt (0 0 0)
+ triclinic box = (-0.193527 -0.193527 -0.189975) to (5.62236 5.62236 5.61881) with tilt (0 0 0)
+ triclinic box = (-0.193527 -0.193527 -0.193527) to (5.62236 5.62236 5.62236) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.827692 21096.122 196.72
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.5899999999993 -3.47846145685936
+
+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 ${scale} remap
+change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.00121852273265 remap
+ triclinic box = (-0.197071 -0.193527 -0.193527) to (5.62591 5.62236 5.62236) with tilt (0 0 0)
+ triclinic box = (-0.197071 -0.197071 -0.193527) to (5.62591 5.62591 5.62236) with tilt (0 0 0)
+ triclinic box = (-0.197071 -0.197071 -0.197071) to (5.62591 5.62591 5.62591) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.836484 18044.777 197.44
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.6799999999993 -3.4795604503207
+
+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 ${scale} remap
+change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.00121408455937 remap
+ triclinic box = (-0.200605 -0.197071 -0.197071) to (5.62944 5.62591 5.62591) with tilt (0 0 0)
+ triclinic box = (-0.200605 -0.200605 -0.197071) to (5.62944 5.62944 5.62591) with tilt (0 0 0)
+ triclinic box = (-0.200605 -0.200605 -0.200605) to (5.62944 5.62944 5.62944) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.843921 15066.943 198.16
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.769999999999 -3.48049011315108
+
+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 ${scale} remap
+change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.00120967859874 remap
+ triclinic box = (-0.204132 -0.200605 -0.200605) to (5.63297 5.62944 5.62944) with tilt (0 0 0)
+ triclinic box = (-0.204132 -0.204132 -0.200605) to (5.63297 5.63297 5.62944) with tilt (0 0 0)
+ triclinic box = (-0.204132 -0.204132 -0.204132) to (5.63297 5.63297 5.63297) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.850036 12160.806 198.88
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.859999999999 -3.48125452393207
+
+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 ${scale} remap
+change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.00120530450131 remap
+ triclinic box = (-0.207649 -0.204132 -0.204132) to (5.63648 5.63297 5.63297) with tilt (0 0 0)
+ triclinic box = (-0.207649 -0.207649 -0.204132) to (5.63648 5.63648 5.63297) with tilt (0 0 0)
+ triclinic box = (-0.207649 -0.207649 -0.207649) to (5.63648 5.63648 5.63648) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.854861 9324.6056 199.6
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.9499999999988 -3.48185765523849
+
+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 ${scale} remap
+change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.00120096192269 remap
+ triclinic box = (-0.211159 -0.207649 -0.207649) to (5.63999 5.63648 5.63648) with tilt (0 0 0)
+ triclinic box = (-0.211159 -0.211159 -0.207649) to (5.63999 5.63999 5.63648) with tilt (0 0 0)
+ triclinic box = (-0.211159 -0.211159 -0.211159) to (5.63999 5.63999 5.63999) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.858427 6556.6252 200.32
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.0399999999985 -3.48230338941067
+
+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 ${scale} remap
+change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.00119665052343 remap
+ triclinic box = (-0.21466 -0.211159 -0.211159) to (5.64349 5.63999 5.63999) with tilt (0 0 0)
+ triclinic box = (-0.21466 -0.21466 -0.211159) to (5.64349 5.64349 5.63999) with tilt (0 0 0)
+ triclinic box = (-0.21466 -0.21466 -0.21466) to (5.64349 5.64349 5.64349) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.860764 3855.194 201.04
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.1299999999987 -3.48259551601696
+
+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 ${scale} remap
+change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.00119236996892 remap
+ triclinic box = (-0.218152 -0.21466 -0.21466) to (5.64699 5.64349 5.64349) with tilt (0 0 0)
+ triclinic box = (-0.218152 -0.218152 -0.21466) to (5.64699 5.64699 5.64349) with tilt (0 0 0)
+ triclinic box = (-0.218152 -0.218152 -0.218152) to (5.64699 5.64699 5.64699) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.861902 1218.687 201.76
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.2199999999989 -3.48273772892893
+
+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 ${scale} remap
+change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.00118811992934 remap
+ triclinic box = (-0.221636 -0.218152 -0.218152) to (5.65047 5.64699 5.64699) with tilt (0 0 0)
+ triclinic box = (-0.221636 -0.221636 -0.218152) to (5.65047 5.65047 5.64699) with tilt (0 0 0)
+ triclinic box = (-0.221636 -0.221636 -0.221636) to (5.65047 5.65047 5.65047) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.861869 -1354.4715 202.48
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.3099999999989 -3.48273361951235
+
+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 ${scale} remap
+change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.00118390007955 remap
+ triclinic box = (-0.225112 -0.221636 -0.221636) to (5.65395 5.65047 5.65047) with tilt (0 0 0)
+ triclinic box = (-0.225112 -0.225112 -0.221636) to (5.65395 5.65395 5.65047) with tilt (0 0 0)
+ triclinic box = (-0.225112 -0.225112 -0.225112) to (5.65395 5.65395 5.65395) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.860694 -3865.8233 203.2
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.3999999999989 -3.48258671105011
+
+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 ${scale} remap
+change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.00117971009901 remap
+ triclinic box = (-0.22858 -0.225112 -0.225112) to (5.65742 5.65395 5.65395) with tilt (0 0 0)
+ triclinic box = (-0.22858 -0.22858 -0.225112) to (5.65742 5.65742 5.65395) with tilt (0 0 0)
+ triclinic box = (-0.22858 -0.22858 -0.22858) to (5.65742 5.65742 5.65742) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.858403 -6316.8674 203.92
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.4899999999987 -3.48230043625636
+
+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 ${scale} remap
+change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.00117554967171 remap
+ triclinic box = (-0.23204 -0.22858 -0.22858) to (5.66088 5.65742 5.65742) with tilt (0 0 0)
+ triclinic box = (-0.23204 -0.23204 -0.22858) to (5.66088 5.66088 5.65742) with tilt (0 0 0)
+ triclinic box = (-0.23204 -0.23204 -0.23204) to (5.66088 5.66088 5.66088) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.855025 -8709.0557 204.64
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.5799999999985 -3.48187813151954
+
+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 ${scale} remap
+change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.00117141848607 remap
+ triclinic box = (-0.235491 -0.23204 -0.23204) to (5.66433 5.66088 5.66088) with tilt (0 0 0)
+ triclinic box = (-0.235491 -0.235491 -0.23204) to (5.66433 5.66433 5.66088) with tilt (0 0 0)
+ triclinic box = (-0.235491 -0.235491 -0.235491) to (5.66433 5.66433 5.66433) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.850585 -11043.813 205.36
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.6699999999982 -3.48132307290237
+
+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 ${scale} remap
+change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.00116731623489 remap
+ triclinic box = (-0.238935 -0.235491 -0.235491) to (5.66777 5.66433 5.66433) with tilt (0 0 0)
+ triclinic box = (-0.238935 -0.238935 -0.235491) to (5.66777 5.66777 5.66433) with tilt (0 0 0)
+ triclinic box = (-0.238935 -0.238935 -0.238935) to (5.66777 5.66777 5.66777) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.845108 -13322.517 206.08
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.7599999999983 -3.48063844047622
+
+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 ${scale} remap
+change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.00116324261524 remap
+ triclinic box = (-0.24237 -0.238935 -0.238935) to (5.67121 5.66777 5.66777) with tilt (0 0 0)
+ triclinic box = (-0.24237 -0.24237 -0.238935) to (5.67121 5.67121 5.66777) with tilt (0 0 0)
+ triclinic box = (-0.24237 -0.24237 -0.24237) to (5.67121 5.67121 5.67121) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.838619 -15546.513 206.8
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.8499999999986 -3.47982734781165
+
+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 ${scale} remap
+change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.00115919732841 remap
+ triclinic box = (-0.245798 -0.24237 -0.24237) to (5.67463 5.67121 5.67121) with tilt (0 0 0)
+ triclinic box = (-0.245798 -0.245798 -0.24237) to (5.67463 5.67463 5.67121) with tilt (0 0 0)
+ triclinic box = (-0.245798 -0.245798 -0.245798) to (5.67463 5.67463 5.67463) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.831143 -17717.114 207.52
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.9399999999987 -3.4788928354531
+
+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 ${scale} remap
+change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.00115518007984 remap
+ triclinic box = (-0.249217 -0.245798 -0.245798) to (5.67805 5.67463 5.67463) with tilt (0 0 0)
+ triclinic box = (-0.249217 -0.249217 -0.245798) to (5.67805 5.67805 5.67463) with tilt (0 0 0)
+ triclinic box = (-0.249217 -0.249217 -0.249217) to (5.67805 5.67805 5.67805) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.822703 -19835.592 208.24
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.0299999999988 -3.47783785850754
+
+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 ${scale} remap
+change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.00115119057903 remap
+ triclinic box = (-0.252629 -0.249217 -0.249217) to (5.68146 5.67805 5.67805) with tilt (0 0 0)
+ triclinic box = (-0.252629 -0.252629 -0.249217) to (5.68146 5.68146 5.67805) with tilt (0 0 0)
+ triclinic box = (-0.252629 -0.252629 -0.252629) to (5.68146 5.68146 5.68146) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.813323 -21903.187 208.96
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.1199999999987 -3.47666531294407
+
+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 ${scale} remap
+change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.00114722853949 remap
+ triclinic box = (-0.256033 -0.252629 -0.252629) to (5.68487 5.68146 5.68146) with tilt (0 0 0)
+ triclinic box = (-0.256033 -0.256033 -0.252629) to (5.68487 5.68487 5.68146) with tilt (0 0 0)
+ triclinic box = (-0.256033 -0.256033 -0.256033) to (5.68487 5.68487 5.68487) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.803024 -23921.114 209.68
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.209999999999 -3.47537802512348
+
+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 ${scale} remap
+change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.00114329367864 remap
+ triclinic box = (-0.259429 -0.256033 -0.256033) to (5.68826 5.68487 5.68487) with tilt (0 0 0)
+ triclinic box = (-0.259429 -0.259429 -0.256033) to (5.68826 5.68826 5.68487) with tilt (0 0 0)
+ triclinic box = (-0.259429 -0.259429 -0.259429) to (5.68826 5.68826 5.68826) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.79183 -25890.548 210.4
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.2999999999991 -3.47397875178696
+
+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 ${scale} remap
+change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.00113938571778 remap
+ triclinic box = (-0.262817 -0.259429 -0.259429) to (5.69165 5.68826 5.68826) with tilt (0 0 0)
+ triclinic box = (-0.262817 -0.262817 -0.259429) to (5.69165 5.69165 5.68826) with tilt (0 0 0)
+ triclinic box = (-0.262817 -0.262817 -0.262817) to (5.69165 5.69165 5.69165) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.779761 -27812.637 211.12
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.3899999999989 -3.47247018229518
+
+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 ${scale} remap
+change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.00113550438201 remap
+ triclinic box = (-0.266198 -0.262817 -0.262817) to (5.69503 5.69165 5.69165) with tilt (0 0 0)
+ triclinic box = (-0.266198 -0.266198 -0.262817) to (5.69503 5.69503 5.69165) with tilt (0 0 0)
+ triclinic box = (-0.266198 -0.266198 -0.266198) to (5.69503 5.69503 5.69503) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.76684 -29688.5 211.84
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.4799999999987 -3.47085494585666
+
+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 ${scale} remap
+change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.00113164940016 remap
+ triclinic box = (-0.269571 -0.266198 -0.266198) to (5.69841 5.69503 5.69503) with tilt (0 0 0)
+ triclinic box = (-0.269571 -0.269571 -0.266198) to (5.69841 5.69841 5.69503) with tilt (0 0 0)
+ triclinic box = (-0.269571 -0.269571 -0.269571) to (5.69841 5.69841 5.69841) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.753085 -31519.225 212.56
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.5699999999991 -3.46913560879053
+
+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 ${scale} remap
+change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.00112782050471 remap
+ triclinic box = (-0.272937 -0.269571 -0.269571) to (5.70177 5.69841 5.69841) with tilt (0 0 0)
+ triclinic box = (-0.272937 -0.272937 -0.269571) to (5.70177 5.70177 5.69841) with tilt (0 0 0)
+ triclinic box = (-0.272937 -0.272937 -0.272937) to (5.70177 5.70177 5.70177) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.738517 -33305.874 213.28
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.6599999999992 -3.46731467512286
+
+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 ${scale} remap
+change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.00112401743178 remap
+ triclinic box = (-0.276294 -0.272937 -0.272937) to (5.70513 5.70177 5.70177) with tilt (0 0 0)
+ triclinic box = (-0.276294 -0.276294 -0.272937) to (5.70513 5.70513 5.70177) with tilt (0 0 0)
+ triclinic box = (-0.276294 -0.276294 -0.276294) to (5.70513 5.70513 5.70513) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.723157 -35049.482 214
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.7499999999995 -3.46539459282742
+
+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 ${scale} remap
+change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.00112023992101 remap
+ triclinic box = (-0.279645 -0.276294 -0.276294) to (5.70848 5.70513 5.70513) with tilt (0 0 0)
+ triclinic box = (-0.279645 -0.279645 -0.276294) to (5.70848 5.70848 5.70513) with tilt (0 0 0)
+ triclinic box = (-0.279645 -0.279645 -0.279645) to (5.70848 5.70848 5.70848) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.707022 -36751.056 214.72
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.8399999999993 -3.46337775356198
+
+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 ${scale} remap
+change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.00111648771556 remap
+ triclinic box = (-0.282988 -0.279645 -0.279645) to (5.71182 5.70848 5.70848) with tilt (0 0 0)
+ triclinic box = (-0.282988 -0.282988 -0.279645) to (5.71182 5.71182 5.70848) with tilt (0 0 0)
+ triclinic box = (-0.282988 -0.282988 -0.282988) to (5.71182 5.71182 5.71182) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.690132 -38411.578 215.44
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.9299999999997 -3.46126648748863
+
+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 ${scale} remap
+change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.00111276056198 remap
+ triclinic box = (-0.286323 -0.282988 -0.282988) to (5.71516 5.71182 5.71182) with tilt (0 0 0)
+ triclinic box = (-0.286323 -0.286323 -0.282988) to (5.71516 5.71516 5.71182) with tilt (0 0 0)
+ triclinic box = (-0.286323 -0.286323 -0.286323) to (5.71516 5.71516 5.71516) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.672509 -39943.011 216.16
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.0199999999998 -3.45906362671184
+
+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 ${scale} remap
+change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.00110905821022 remap
+ triclinic box = (-0.289651 -0.286323 -0.286323) to (5.71849 5.71516 5.71516) with tilt (0 0 0)
+ triclinic box = (-0.289651 -0.289651 -0.286323) to (5.71849 5.71849 5.71516) with tilt (0 0 0)
+ triclinic box = (-0.289651 -0.289651 -0.289651) to (5.71849 5.71849 5.71849) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.654292 -41126.386 216.88
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.1099999999995 -3.45678648558987
+
+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 ${scale} remap
+change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.00110538041355 remap
+ triclinic box = (-0.292972 -0.289651 -0.289651) to (5.72181 5.71849 5.71849) with tilt (0 0 0)
+ triclinic box = (-0.292972 -0.292972 -0.289651) to (5.72181 5.72181 5.71849) with tilt (0 0 0)
+ triclinic box = (-0.292972 -0.292972 -0.292972) to (5.72181 5.72181 5.72181) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.635551 -42275.674 217.6
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.1999999999992 -3.45444383380284
+
+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 ${scale} remap
+change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.00110172692849 remap
+ triclinic box = (-0.296285 -0.292972 -0.292972) to (5.72512 5.72181 5.72181) with tilt (0 0 0)
+ triclinic box = (-0.296285 -0.296285 -0.292972) to (5.72512 5.72512 5.72181) with tilt (0 0 0)
+ triclinic box = (-0.296285 -0.296285 -0.296285) to (5.72512 5.72512 5.72512) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.6163 -43391.703 218.32
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.2899999999996 -3.45203755585789
+
+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 ${scale} remap
+change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.00109809751476 remap
+ triclinic box = (-0.299591 -0.296285 -0.296285) to (5.72843 5.72512 5.72512) with tilt (0 0 0)
+ triclinic box = (-0.299591 -0.299591 -0.296285) to (5.72843 5.72843 5.72512) with tilt (0 0 0)
+ triclinic box = (-0.299591 -0.299591 -0.299591) to (5.72843 5.72843 5.72843) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.596556 -44475.29 219.04
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.3799999999999 -3.44956950476963
+
+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 ${scale} remap
+change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.00109449193525 remap
+ triclinic box = (-0.30289 -0.299591 -0.299591) to (5.73172 5.72843 5.72843) with tilt (0 0 0)
+ triclinic box = (-0.30289 -0.30289 -0.299591) to (5.73172 5.73172 5.72843) with tilt (0 0 0)
+ triclinic box = (-0.30289 -0.30289 -0.30289) to (5.73172 5.73172 5.73172) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.576332 -45527.224 219.76
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.4700000000001 -3.44704147575672
+
+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 ${scale} remap
+change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.00109090995595 remap
+ triclinic box = (-0.306181 -0.30289 -0.30289) to (5.73502 5.73172 5.73172) with tilt (0 0 0)
+ triclinic box = (-0.306181 -0.306181 -0.30289) to (5.73502 5.73502 5.73172) with tilt (0 0 0)
+ triclinic box = (-0.306181 -0.306181 -0.306181) to (5.73502 5.73502 5.73502) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.555642 -46548.278 220.48
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.5599999999998 -3.44445522830847
+
+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 ${scale} remap
+change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.00108735134592 remap
+ triclinic box = (-0.309466 -0.306181 -0.306181) to (5.7383 5.73502 5.73502) with tilt (0 0 0)
+ triclinic box = (-0.309466 -0.309466 -0.306181) to (5.7383 5.7383 5.73502) with tilt (0 0 0)
+ triclinic box = (-0.309466 -0.309466 -0.309466) to (5.7383 5.7383 5.7383) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.5345 -47539.199 221.2
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.6500000000002 -3.44181247282157
+
+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 ${scale} remap
+change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.00108381587718 remap
+ triclinic box = (-0.312743 -0.309466 -0.309466) to (5.74158 5.7383 5.7383) with tilt (0 0 0)
+ triclinic box = (-0.312743 -0.312743 -0.309466) to (5.74158 5.74158 5.7383) with tilt (0 0 0)
+ triclinic box = (-0.312743 -0.312743 -0.312743) to (5.74158 5.74158 5.74158) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.512919 -48500.724 221.92
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.74 -3.43911488401867
+
+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 ${scale} remap
+change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.00108030332476 remap
+ triclinic box = (-0.316013 -0.312743 -0.312743) to (5.74485 5.74158 5.74158) with tilt (0 0 0)
+ triclinic box = (-0.316013 -0.316013 -0.312743) to (5.74485 5.74485 5.74158) with tilt (0 0 0)
+ triclinic box = (-0.316013 -0.316013 -0.316013) to (5.74485 5.74485 5.74485) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.490913 -49433.563 222.64
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.8300000000003 -3.43636409078537
+
+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 ${scale} remap
+change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.00107681346655 remap
+ triclinic box = (-0.319277 -0.316013 -0.316013) to (5.74811 5.74485 5.74485) with tilt (0 0 0)
+ triclinic box = (-0.319277 -0.319277 -0.316013) to (5.74811 5.74811 5.74485) with tilt (0 0 0)
+ triclinic box = (-0.319277 -0.319277 -0.319277) to (5.74811 5.74811 5.74811) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.468493 -50338.412 223.36
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.9200000000003 -3.43356168585029
+
+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 ${scale} remap
+change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.00107334608333 remap
+ triclinic box = (-0.322533 -0.319277 -0.319277) to (5.75137 5.74811 5.74811) with tilt (0 0 0)
+ triclinic box = (-0.322533 -0.322533 -0.319277) to (5.75137 5.75137 5.74811) with tilt (0 0 0)
+ triclinic box = (-0.322533 -0.322533 -0.322533) to (5.75137 5.75137 5.75137) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.445674 -51215.951 224.08
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.0100000000003 -3.43070922343347
+
+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 ${scale} remap
+change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.00106990095868 remap
+ triclinic box = (-0.325782 -0.322533 -0.322533) to (5.75462 5.75137 5.75137) with tilt (0 0 0)
+ triclinic box = (-0.325782 -0.325782 -0.322533) to (5.75462 5.75462 5.75137) with tilt (0 0 0)
+ triclinic box = (-0.325782 -0.325782 -0.325782) to (5.75462 5.75462 5.75462) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.422466 -52066.839 224.8
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.0999999999999 -3.42780821868948
+
+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 ${scale} remap
+change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.00106647787897 remap
+ triclinic box = (-0.329024 -0.325782 -0.325782) to (5.75786 5.75462 5.75462) with tilt (0 0 0)
+ triclinic box = (-0.329024 -0.329024 -0.325782) to (5.75786 5.75786 5.75462) with tilt (0 0 0)
+ triclinic box = (-0.329024 -0.329024 -0.329024) to (5.75786 5.75786 5.75786) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.398881 -52891.72 225.52
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.1900000000001 -3.42486015058691
+
+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 ${scale} remap
+change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.00106307663326 remap
+ triclinic box = (-0.33226 -0.329024 -0.329024) to (5.76109 5.75786 5.75786) with tilt (0 0 0)
+ triclinic box = (-0.33226 -0.33226 -0.329024) to (5.76109 5.76109 5.75786) with tilt (0 0 0)
+ triclinic box = (-0.33226 -0.33226 -0.33226) to (5.76109 5.76109 5.76109) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.374932 -53691.22 226.24
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.28 -3.42186645878777
+
+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 ${scale} remap
+change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.00105969701333 remap
+ triclinic box = (-0.335488 -0.33226 -0.33226) to (5.76432 5.76109 5.76109) with tilt (0 0 0)
+ triclinic box = (-0.335488 -0.335488 -0.33226) to (5.76432 5.76432 5.76109) with tilt (0 0 0)
+ triclinic box = (-0.335488 -0.335488 -0.335488) to (5.76432 5.76432 5.76432) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.350628 -54465.954 226.96
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.3700000000003 -3.41882855661638
+
+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 ${scale} remap
+change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.00105633881357 remap
+ triclinic box = (-0.33871 -0.335488 -0.335488) to (5.76755 5.76432 5.76432) with tilt (0 0 0)
+ triclinic box = (-0.33871 -0.33871 -0.335488) to (5.76755 5.76755 5.76432) with tilt (0 0 0)
+ triclinic box = (-0.33871 -0.33871 -0.33871) to (5.76755 5.76755 5.76755) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.325983 -55216.517 227.68
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.4600000000007 -3.41574781520045
+
+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 ${scale} remap
+change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.00105300183098 remap
+ triclinic box = (-0.341925 -0.33871 -0.33871) to (5.77076 5.76755 5.76755) with tilt (0 0 0)
+ triclinic box = (-0.341925 -0.341925 -0.33871) to (5.77076 5.77076 5.76755) with tilt (0 0 0)
+ triclinic box = (-0.341925 -0.341925 -0.341925) to (5.77076 5.77076 5.77076) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.301005 -55943.492 228.4
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.5500000000008 -3.41262557808629
+
+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 ${scale} remap
+change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.00104968586512 remap
+ triclinic box = (-0.345133 -0.341925 -0.341925) to (5.77397 5.77076 5.77076) with tilt (0 0 0)
+ triclinic box = (-0.345133 -0.345133 -0.341925) to (5.77397 5.77397 5.77076) with tilt (0 0 0)
+ triclinic box = (-0.345133 -0.345133 -0.345133) to (5.77397 5.77397 5.77397) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.275705 -56647.446 229.12
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.6400000000005 -3.40946315389735
+
+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 ${scale} remap
+change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.00104639071808 remap
+ triclinic box = (-0.348335 -0.345133 -0.345133) to (5.77717 5.77397 5.77397) with tilt (0 0 0)
+ triclinic box = (-0.348335 -0.348335 -0.345133) to (5.77717 5.77717 5.77397) with tilt (0 0 0)
+ triclinic box = (-0.348335 -0.348335 -0.348335) to (5.77717 5.77717 5.77717) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.250095 -57328.932 229.84
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.7300000000009 -3.40626181875797
+
+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 ${scale} remap
+change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.00104311619438 remap
+ triclinic box = (-0.351529 -0.348335 -0.348335) to (5.78036 5.77717 5.77717) with tilt (0 0 0)
+ triclinic box = (-0.351529 -0.351529 -0.348335) to (5.78036 5.78036 5.77717) with tilt (0 0 0)
+ triclinic box = (-0.351529 -0.351529 -0.351529) to (5.78036 5.78036 5.78036) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.224183 -57988.488 230.56
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.8200000000006 -3.40302282031206
+
+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 ${scale} remap
+change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.00103986210104 remap
+ triclinic box = (-0.354718 -0.351529 -0.351529) to (5.78355 5.78036 5.78036) with tilt (0 0 0)
+ triclinic box = (-0.354718 -0.354718 -0.351529) to (5.78355 5.78355 5.78036) with tilt (0 0 0)
+ triclinic box = (-0.354718 -0.354718 -0.354718) to (5.78355 5.78355 5.78355) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.197979 -58626.642 231.28
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.9100000000005 -3.39974737580295
+
+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 ${scale} remap
+change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.00103662824744 remap
+ triclinic box = (-0.357899 -0.354718 -0.354718) to (5.78673 5.78355 5.78355) with tilt (0 0 0)
+ triclinic box = (-0.357899 -0.357899 -0.354718) to (5.78673 5.78673 5.78355) with tilt (0 0 0)
+ triclinic box = (-0.357899 -0.357899 -0.357899) to (5.78673 5.78673 5.78673) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.42218 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.171493 -59243.908 232
+Loop time of 0 on 1 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 0 | | | 0.00
+
+Nlocal: 8 ave 8 max 8 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 272 ave 272 max 272 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 368 ave 368 max 368 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+29.0000000000008 -3.39643667393344
+
+next i
+jump SELF loop
+Total wall time: 0:00:01
diff --git a/examples/vashishta/log.13Sep16.vashishta.table.inp.g++.4 b/examples/vashishta/log.13Sep16.vashishta.table.inp.g++.4
new file mode 100644
index 0000000000..a691f33e97
--- /dev/null
+++ b/examples/vashishta/log.13Sep16.vashishta.table.inp.g++.4
@@ -0,0 +1,5276 @@
+LAMMPS (7 Sep 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/table 100000 0.2
+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 ${scale} remap
+change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap
+ triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
+ triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
+ triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 7
+ ghost atom cutoff = 7
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.633958 315900.51 160.72
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 320 ave 320 max 320 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 140 max 140 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.09 -3.07924476110437
+
+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 ${scale} remap
+change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.00149105588627 remap
+ triclinic box = (-0.00811894 -0.00406553 -0.00406553) to (5.43695 5.4329 5.4329) with tilt (0 0 0)
+ triclinic box = (-0.00811894 -0.00811894 -0.00406553) to (5.43695 5.43695 5.4329) with tilt (0 0 0)
+ triclinic box = (-0.00811894 -0.00811894 -0.00811894) to (5.43695 5.43695 5.43695) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.773834 306658.05 161.44
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.252e-06 | | |100.00
+
+Nlocal: 2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 320 ave 320 max 320 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 140 max 140 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.1799999999997 -3.09672919361856
+
+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 ${scale} remap
+change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.00148441583558 remap
+ triclinic box = (-0.0121603 -0.00811894 -0.00811894) to (5.441 5.43695 5.43695) with tilt (0 0 0)
+ triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
+ triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -24.909614 297676.86 162.16
+Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.788e-06 | | |100.00
+
+Nlocal: 2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 320 ave 320 max 320 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 140 max 140 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.2699999999996 -3.11370181236749
+
+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 ${scale} remap
+change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.00147783466245 remap
+ triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0)
+ triclinic box = (-0.0161898 -0.0161898 -0.0121603) to (5.44502 5.44502 5.441) with tilt (0 0 0)
+ triclinic box = (-0.0161898 -0.0161898 -0.0161898) to (5.44502 5.44502 5.44502) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.041417 288949.18 162.88
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 2 max 2 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost: 320 ave 320 max 320 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 140 max 140 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.3599999999999 -3.13017708183534
+
+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 ${scale} remap
+change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.00147131158722 remap
+ triclinic box = (-0.0202073 -0.0161898 -0.0161898) to (5.44904 5.44502 5.44502) with tilt (0 0 0)
+ triclinic box = (-0.0202073 -0.0202073 -0.0161898) to (5.44904 5.44904 5.44502) with tilt (0 0 0)
+ triclinic box = (-0.0202073 -0.0202073 -0.0202073) to (5.44904 5.44904 5.44904) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.169352 280467.47 163.6
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.4500000000002 -3.14616903315461
+
+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 ${scale} remap
+change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.00146484584395 remap
+ triclinic box = (-0.0242131 -0.0202073 -0.0202073) to (5.45305 5.44904 5.44904) with tilt (0 0 0)
+ triclinic box = (-0.0242131 -0.0242131 -0.0202073) to (5.45305 5.45305 5.44904) with tilt (0 0 0)
+ triclinic box = (-0.0242131 -0.0242131 -0.0242131) to (5.45305 5.45305 5.45305) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.29353 272224.45 164.32
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.5400000000003 -3.16169128462301
+
+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 ${scale} remap
+change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.0014584366801 remap
+ triclinic box = (-0.0282073 -0.0242131 -0.0242131) to (5.45704 5.45305 5.45305) with tilt (0 0 0)
+ triclinic box = (-0.0282073 -0.0282073 -0.0242131) to (5.45704 5.45704 5.45305) with tilt (0 0 0)
+ triclinic box = (-0.0282073 -0.0282073 -0.0282073) to (5.45704 5.45704 5.45704) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.414056 264213.09 165.04
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.6300000000001 -3.17675702854268
+
+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 ${scale} remap
+change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.00145208335626 remap
+ triclinic box = (-0.0321898 -0.0282073 -0.0282073) to (5.46103 5.45704 5.45704) with tilt (0 0 0)
+ triclinic box = (-0.0321898 -0.0321898 -0.0282073) to (5.46103 5.46103 5.45704) with tilt (0 0 0)
+ triclinic box = (-0.0321898 -0.0321898 -0.0321898) to (5.46103 5.46103 5.46103) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.531033 256426.59 165.76
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.7200000000001 -3.19137907910259
+
+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 ${scale} remap
+change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.00144578514582 remap
+ triclinic box = (-0.0361608 -0.0321898 -0.0321898) to (5.465 5.46103 5.46103) with tilt (0 0 0)
+ triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0)
+ triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.644559 248858.32 166.48
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.8100000000003 -3.20556992522185
+
+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 ${scale} remap
+change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.00143954133473 remap
+ triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
+ triclinic box = (-0.0401203 -0.0401203 -0.0361608) to (5.46896 5.46896 5.465) with tilt (0 0 0)
+ triclinic box = (-0.0401203 -0.0401203 -0.0401203) to (5.46896 5.46896 5.46896) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.754685 240961.63 167.2
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.9000000000003 -3.21933562950284
+
+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 ${scale} remap
+change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.00143335122124 remap
+ triclinic box = (-0.0440686 -0.0401203 -0.0401203) to (5.4729 5.46896 5.46896) with tilt (0 0 0)
+ triclinic box = (-0.0440686 -0.0440686 -0.0401203) to (5.4729 5.4729 5.46896) with tilt (0 0 0)
+ triclinic box = (-0.0440686 -0.0440686 -0.0440686) to (5.4729 5.4729 5.4729) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.861048 232444.2 167.92
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+20.9900000000005 -3.2326310536184
+
+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 ${scale} remap
+change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.00142721411559 remap
+ triclinic box = (-0.0480055 -0.0440686 -0.0440686) to (5.47684 5.4729 5.4729) with tilt (0 0 0)
+ triclinic box = (-0.0480055 -0.0480055 -0.0440686) to (5.47684 5.47684 5.4729) with tilt (0 0 0)
+ triclinic box = (-0.0480055 -0.0480055 -0.0480055) to (5.47684 5.47684 5.47684) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -25.963633 224145.1 168.64
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.0800000000004 -3.24545417461743
+
+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 ${scale} remap
+change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.00142112933981 remap
+ triclinic box = (-0.0519313 -0.0480055 -0.0480055) to (5.48077 5.47684 5.47684) with tilt (0 0 0)
+ triclinic box = (-0.0519313 -0.0519313 -0.0480055) to (5.48077 5.48077 5.47684) with tilt (0 0 0)
+ triclinic box = (-0.0519313 -0.0519313 -0.0519313) to (5.48077 5.48077 5.48077) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.062537 216058.22 169.36
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.1700000000001 -3.25781708529455
+
+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 ${scale} remap
+change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.00141509622744 remap
+ triclinic box = (-0.0558459 -0.0519313 -0.0519313) to (5.48468 5.48077 5.48077) with tilt (0 0 0)
+ triclinic box = (-0.0558459 -0.0558459 -0.0519313) to (5.48468 5.48468 5.48077) with tilt (0 0 0)
+ triclinic box = (-0.0558459 -0.0558459 -0.0558459) to (5.48468 5.48468 5.48468) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.157852 208177.67 170.08
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.2600000000005 -3.26973156065351
+
+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 ${scale} remap
+change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.00140911412325 remap
+ triclinic box = (-0.0597495 -0.0558459 -0.0558459) to (5.48858 5.48468 5.48468) with tilt (0 0 0)
+ triclinic box = (-0.0597495 -0.0597495 -0.0558459) to (5.48858 5.48858 5.48468) with tilt (0 0 0)
+ triclinic box = (-0.0597495 -0.0597495 -0.0597495) to (5.48858 5.48858 5.48858) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.249672 200497.73 170.8
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.3500000000002 -3.2812090201723
+
+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 ${scale} remap
+change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.00140318238311 remap
+ triclinic box = (-0.0636422 -0.0597495 -0.0597495) to (5.49248 5.48858 5.48858) with tilt (0 0 0)
+ triclinic box = (-0.0636422 -0.0636422 -0.0597495) to (5.49248 5.49248 5.48858) with tilt (0 0 0)
+ triclinic box = (-0.0636422 -0.0636422 -0.0636422) to (5.49248 5.49248 5.49248) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.338085 193012.87 171.52
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.252e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.4400000000004 -3.29226057421918
+
+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 ${scale} remap
+change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.00139730037362 remap
+ triclinic box = (-0.067524 -0.0636422 -0.0636422) to (5.49636 5.49248 5.49248) with tilt (0 0 0)
+ triclinic box = (-0.067524 -0.067524 -0.0636422) to (5.49636 5.49636 5.49248) with tilt (0 0 0)
+ triclinic box = (-0.067524 -0.067524 -0.067524) to (5.49636 5.49636 5.49636) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.423176 185717.72 172.24
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.5300000000002 -3.3028970269302
+
+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 ${scale} remap
+change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.00139146747202 remap
+ triclinic box = (-0.071395 -0.067524 -0.067524) to (5.50023 5.49636 5.49636) with tilt (0 0 0)
+ triclinic box = (-0.071395 -0.071395 -0.067524) to (5.50023 5.50023 5.49636) with tilt (0 0 0)
+ triclinic box = (-0.071395 -0.071395 -0.071395) to (5.50023 5.50023 5.50023) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.505031 178607.08 172.96
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.6200000000004 -3.31312888783497
+
+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 ${scale} remap
+change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.00138568306585 remap
+ triclinic box = (-0.0752552 -0.071395 -0.071395) to (5.50409 5.50023 5.50023) with tilt (0 0 0)
+ triclinic box = (-0.0752552 -0.0752552 -0.071395) to (5.50409 5.50409 5.50023) with tilt (0 0 0)
+ triclinic box = (-0.0752552 -0.0752552 -0.0752552) to (5.50409 5.50409 5.50409) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.583731 171675.9 173.68
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.7100000000001 -3.32296638082467
+
+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 ${scale} remap
+change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.00137994655284 remap
+ triclinic box = (-0.0791048 -0.0752552 -0.0752552) to (5.50794 5.50409 5.50409) with tilt (0 0 0)
+ triclinic box = (-0.0791048 -0.0791048 -0.0752552) to (5.50794 5.50794 5.50409) with tilt (0 0 0)
+ triclinic box = (-0.0791048 -0.0791048 -0.0791048) to (5.50794 5.50794 5.50794) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.659356 164919.3 174.4
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.7999999999999 -3.33241945212794
+
+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 ${scale} remap
+change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.00137425734062 remap
+ triclinic box = (-0.0829438 -0.0791048 -0.0791048) to (5.51178 5.50794 5.50794) with tilt (0 0 0)
+ triclinic box = (-0.0829438 -0.0829438 -0.0791048) to (5.51178 5.51178 5.50794) with tilt (0 0 0)
+ triclinic box = (-0.0829438 -0.0829438 -0.0829438) to (5.51178 5.51178 5.51178) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.731982 158332.53 175.12
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 320 ave 321 max 317 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.89 -3.34149777744401
+
+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 ${scale} remap
+change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.00136861484656 remap
+ triclinic box = (-0.0867724 -0.0829438 -0.0829438) to (5.51561 5.51178 5.51178) with tilt (0 0 0)
+ triclinic box = (-0.0867724 -0.0867724 -0.0829438) to (5.51561 5.51561 5.51178) with tilt (0 0 0)
+ triclinic box = (-0.0867724 -0.0867724 -0.0867724) to (5.51561 5.51561 5.51561) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.801686 151911 175.84
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+21.9800000000002 -3.35021077299747
+
+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 ${scale} remap
+change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.00136301849755 remap
+ triclinic box = (-0.0905904 -0.0867724 -0.0867724) to (5.51943 5.51561 5.51561) with tilt (0 0 0)
+ triclinic box = (-0.0905904 -0.0905904 -0.0867724) to (5.51943 5.51943 5.51561) with tilt (0 0 0)
+ triclinic box = (-0.0905904 -0.0905904 -0.0905904) to (5.51943 5.51943 5.51943) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.86854 145650.27 176.56
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.0700000000002 -3.35856755860265
+
+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 ${scale} remap
+change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.00135746772984 remap
+ triclinic box = (-0.0943981 -0.0905904 -0.0905904) to (5.52323 5.51943 5.51943) with tilt (0 0 0)
+ triclinic box = (-0.0943981 -0.0943981 -0.0905904) to (5.52323 5.52323 5.51943) with tilt (0 0 0)
+ triclinic box = (-0.0943981 -0.0943981 -0.0943981) to (5.52323 5.52323 5.52323) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.932617 139545.99 177.28
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.1600000000005 -3.36657708746844
+
+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 ${scale} remap
+change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.00135196198879 remap
+ triclinic box = (-0.0981955 -0.0943981 -0.0943981) to (5.52703 5.52323 5.52323) with tilt (0 0 0)
+ triclinic box = (-0.0981955 -0.0981955 -0.0943981) to (5.52703 5.52703 5.52323) with tilt (0 0 0)
+ triclinic box = (-0.0981955 -0.0981955 -0.0981955) to (5.52703 5.52703 5.52703) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -26.993984 133593.98 178
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.2500000000003 -3.37424801030897
+
+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 ${scale} remap
+change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.00134650072876 remap
+ triclinic box = (-0.101983 -0.0981955 -0.0981955) to (5.53082 5.52703 5.52703) with tilt (0 0 0)
+ triclinic box = (-0.101983 -0.101983 -0.0981955) to (5.53082 5.53082 5.52703) with tilt (0 0 0)
+ triclinic box = (-0.101983 -0.101983 -0.101983) to (5.53082 5.53082 5.53082) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.05271 127790.17 178.72
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.34 -3.38158876850745
+
+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 ${scale} remap
+change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.00134108341287 remap
+ triclinic box = (-0.10576 -0.101983 -0.101983) to (5.53459 5.53082 5.53082) with tilt (0 0 0)
+ triclinic box = (-0.10576 -0.10576 -0.101983) to (5.53459 5.53459 5.53082) with tilt (0 0 0)
+ triclinic box = (-0.10576 -0.10576 -0.10576) to (5.53459 5.53459 5.53459) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.108861 122130.62 179.44
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.4299999999997 -3.38860757333225
+
+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 ${scale} remap
+change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.00133570951285 remap
+ triclinic box = (-0.109527 -0.10576 -0.10576) to (5.53836 5.53459 5.53459) with tilt (0 0 0)
+ triclinic box = (-0.109527 -0.109527 -0.10576) to (5.53836 5.53836 5.53459) with tilt (0 0 0)
+ triclinic box = (-0.109527 -0.109527 -0.109527) to (5.53836 5.53836 5.53836) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.162499 116611.48 180.16
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.848e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.5199999999998 -3.3953124347329
+
+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 ${scale} remap
+change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.00133037850885 remap
+ triclinic box = (-0.113284 -0.109527 -0.109527) to (5.54212 5.53836 5.53836) with tilt (0 0 0)
+ triclinic box = (-0.113284 -0.113284 -0.109527) to (5.54212 5.54212 5.53836) with tilt (0 0 0)
+ triclinic box = (-0.113284 -0.113284 -0.113284) to (5.54212 5.54212 5.54212) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.213689 111229.06 180.88
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.6099999999997 -3.40171110563534
+
+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 ${scale} remap
+change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.00132508988931 remap
+ triclinic box = (-0.117031 -0.113284 -0.113284) to (5.54587 5.54212 5.54212) with tilt (0 0 0)
+ triclinic box = (-0.117031 -0.117031 -0.113284) to (5.54587 5.54587 5.54212) with tilt (0 0 0)
+ triclinic box = (-0.117031 -0.117031 -0.117031) to (5.54587 5.54587 5.54587) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.262489 105979.74 181.6
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.6999999999996 -3.40781118615957
+
+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 ${scale} remap
+change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.00131984315076 remap
+ triclinic box = (-0.120768 -0.117031 -0.117031) to (5.5496 5.54587 5.54587) with tilt (0 0 0)
+ triclinic box = (-0.120768 -0.120768 -0.117031) to (5.5496 5.5496 5.54587) with tilt (0 0 0)
+ triclinic box = (-0.120768 -0.120768 -0.120768) to (5.5496 5.5496 5.5496) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.30896 100860.02 182.32
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.7899999999997 -3.41362005494696
+
+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 ${scale} remap
+change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.00131463779767 remap
+ triclinic box = (-0.124495 -0.120768 -0.120768) to (5.55333 5.5496 5.5496) with tilt (0 0 0)
+ triclinic box = (-0.124495 -0.124495 -0.120768) to (5.55333 5.55333 5.5496) with tilt (0 0 0)
+ triclinic box = (-0.124495 -0.124495 -0.124495) to (5.55333 5.55333 5.55333) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.353159 95866.501 183.04
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.252e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.88 -3.41914489069788
+
+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 ${scale} remap
+change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.00130947334229 remap
+ triclinic box = (-0.128212 -0.124495 -0.124495) to (5.55705 5.55333 5.55333) with tilt (0 0 0)
+ triclinic box = (-0.128212 -0.128212 -0.124495) to (5.55705 5.55705 5.55333) with tilt (0 0 0)
+ triclinic box = (-0.128212 -0.128212 -0.128212) to (5.55705 5.55705 5.55705) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.395142 90995.883 183.76
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+22.9699999999997 -3.42439268963348
+
+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 ${scale} remap
+change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.00130434930454 remap
+ triclinic box = (-0.13192 -0.128212 -0.128212) to (5.56076 5.55705 5.55705) with tilt (0 0 0)
+ triclinic box = (-0.13192 -0.13192 -0.128212) to (5.56076 5.56076 5.55705) with tilt (0 0 0)
+ triclinic box = (-0.13192 -0.13192 -0.13192) to (5.56076 5.56076 5.56076) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.434962 86244.965 184.48
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.0599999999998 -3.42937026312516
+
+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 ${scale} remap
+change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.00129926521177 remap
+ triclinic box = (-0.135618 -0.13192 -0.13192) to (5.56445 5.56076 5.56076) with tilt (0 0 0)
+ triclinic box = (-0.135618 -0.135618 -0.13192) to (5.56445 5.56445 5.56076) with tilt (0 0 0)
+ triclinic box = (-0.135618 -0.135618 -0.135618) to (5.56445 5.56445 5.56445) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.472674 81610.635 185.2
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.1499999999995 -3.43408424864333
+
+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 ${scale} remap
+change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.00129422059873 remap
+ triclinic box = (-0.139307 -0.135618 -0.135618) to (5.56814 5.56445 5.56445) with tilt (0 0 0)
+ triclinic box = (-0.139307 -0.139307 -0.135618) to (5.56814 5.56814 5.56445) with tilt (0 0 0)
+ triclinic box = (-0.139307 -0.139307 -0.139307) to (5.56814 5.56814 5.56814) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.508329 77089.873 185.92
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.2399999999998 -3.43854111065203
+
+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 ${scale} remap
+change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.00128921500731 remap
+ triclinic box = (-0.142986 -0.139307 -0.139307) to (5.57182 5.56814 5.56814) with tilt (0 0 0)
+ triclinic box = (-0.142986 -0.142986 -0.139307) to (5.57182 5.57182 5.56814) with tilt (0 0 0)
+ triclinic box = (-0.142986 -0.142986 -0.142986) to (5.57182 5.57182 5.57182) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.541977 72679.744 186.64
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 140 ave 350 max 70 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 560
+Ave neighs/atom = 70
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.3299999999999 -3.44274714722931
+
+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 ${scale} remap
+change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.0012842479865 remap
+ triclinic box = (-0.146656 -0.142986 -0.142986) to (5.57549 5.57182 5.57182) with tilt (0 0 0)
+ triclinic box = (-0.146656 -0.146656 -0.142986) to (5.57549 5.57549 5.57182) with tilt (0 0 0)
+ triclinic box = (-0.146656 -0.146656 -0.146656) to (5.57549 5.57549 5.57549) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.573668 68377.396 187.36
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.4199999999997 -3.44670849623452
+
+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 ${scale} remap
+change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.00127931909221 remap
+ triclinic box = (-0.150316 -0.146656 -0.146656) to (5.57915 5.57549 5.57549) with tilt (0 0 0)
+ triclinic box = (-0.150316 -0.150316 -0.146656) to (5.57915 5.57915 5.57549) with tilt (0 0 0)
+ triclinic box = (-0.150316 -0.150316 -0.150316) to (5.57915 5.57915 5.57915) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.603449 64180.063 188.08
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.5100000000001 -3.45043112723527
+
+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 ${scale} remap
+change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.00127442788711 remap
+ triclinic box = (-0.153967 -0.150316 -0.150316) to (5.5828 5.57915 5.57915) with tilt (0 0 0)
+ triclinic box = (-0.153967 -0.153967 -0.150316) to (5.5828 5.5828 5.57915) with tilt (0 0 0)
+ triclinic box = (-0.153967 -0.153967 -0.153967) to (5.5828 5.5828 5.5828) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.631367 60085.061 188.8
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.5999999999998 -3.45392085701917
+
+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 ${scale} remap
+change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.00126957394058 remap
+ triclinic box = (-0.157608 -0.153967 -0.153967) to (5.58644 5.5828 5.5828) with tilt (0 0 0)
+ triclinic box = (-0.157608 -0.157608 -0.153967) to (5.58644 5.58644 5.5828) with tilt (0 0 0)
+ triclinic box = (-0.157608 -0.157608 -0.157608) to (5.58644 5.58644 5.58644) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.657467 56089.766 189.52
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.6899999999998 -3.45718337884913
+
+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 ${scale} remap
+change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.0012647568285 remap
+ triclinic box = (-0.161241 -0.157608 -0.157608) to (5.59008 5.58644 5.58644) with tilt (0 0 0)
+ triclinic box = (-0.161241 -0.161241 -0.157608) to (5.59008 5.59008 5.58644) with tilt (0 0 0)
+ triclinic box = (-0.161241 -0.161241 -0.161241) to (5.59008 5.59008 5.59008) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.681794 52191.647 190.24
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.252e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.78 -3.46022420465504
+
+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 ${scale} remap
+change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.00125997613317 remap
+ triclinic box = (-0.164864 -0.161241 -0.161241) to (5.5937 5.59008 5.59008) with tilt (0 0 0)
+ triclinic box = (-0.164864 -0.164864 -0.161241) to (5.5937 5.5937 5.59008) with tilt (0 0 0)
+ triclinic box = (-0.164864 -0.164864 -0.164864) to (5.5937 5.5937 5.5937) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.70439 48388.232 190.96
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.8699999999999 -3.46304873498094
+
+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 ${scale} remap
+change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.00125523144319 remap
+ triclinic box = (-0.168478 -0.164864 -0.164864) to (5.59731 5.5937 5.5937) with tilt (0 0 0)
+ triclinic box = (-0.168478 -0.168478 -0.164864) to (5.59731 5.59731 5.5937) with tilt (0 0 0)
+ triclinic box = (-0.168478 -0.168478 -0.168478) to (5.59731 5.59731 5.59731) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.725298 44677.126 191.68
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.848e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+23.9599999999996 -3.46566221328401
+
+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 ${scale} remap
+change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.00125052235334 remap
+ triclinic box = (-0.172083 -0.168478 -0.168478) to (5.60092 5.59731 5.59731) with tilt (0 0 0)
+ triclinic box = (-0.172083 -0.172083 -0.168478) to (5.60092 5.60092 5.59731) with tilt (0 0 0)
+ triclinic box = (-0.172083 -0.172083 -0.172083) to (5.60092 5.60092 5.60092) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.744558 41055.991 192.4
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.0499999999997 -3.46806977472626
+
+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 ${scale} remap
+change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.00124584846443 remap
+ triclinic box = (-0.175679 -0.172083 -0.172083) to (5.60451 5.60092 5.60092) with tilt (0 0 0)
+ triclinic box = (-0.175679 -0.175679 -0.172083) to (5.60451 5.60451 5.60092) with tilt (0 0 0)
+ triclinic box = (-0.175679 -0.175679 -0.175679) to (5.60451 5.60451 5.60451) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.762211 37522.574 193.12
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.1399999999998 -3.47027638084147
+
+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 ${scale} remap
+change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.00124120938324 remap
+ triclinic box = (-0.179267 -0.175679 -0.175679) to (5.6081 5.60451 5.60451) with tilt (0 0 0)
+ triclinic box = (-0.179267 -0.179267 -0.175679) to (5.6081 5.6081 5.60451) with tilt (0 0 0)
+ triclinic box = (-0.179267 -0.179267 -0.179267) to (5.6081 5.6081 5.6081) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.778295 34074.66 193.84
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.252e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.2299999999998 -3.47228692286952
+
+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 ${scale} remap
+change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.00123660472238 remap
+ triclinic box = (-0.182845 -0.179267 -0.179267) to (5.61168 5.6081 5.6081) with tilt (0 0 0)
+ triclinic box = (-0.182845 -0.182845 -0.179267) to (5.61168 5.61168 5.6081) with tilt (0 0 0)
+ triclinic box = (-0.182845 -0.182845 -0.182845) to (5.61168 5.61168 5.61168) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.792849 30710.111 194.56
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.3199999999999 -3.47410613611888
+
+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 ${scale} remap
+change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.00123203410018 remap
+ triclinic box = (-0.186414 -0.182845 -0.182845) to (5.61525 5.61168 5.61168) with tilt (0 0 0)
+ triclinic box = (-0.186414 -0.186414 -0.182845) to (5.61525 5.61525 5.61168) with tilt (0 0 0)
+ triclinic box = (-0.186414 -0.186414 -0.186414) to (5.61525 5.61525 5.61525) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.805909 27426.844 195.28
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.4099999999996 -3.47573864495606
+
+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 ${scale} remap
+change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.00122749714061 remap
+ triclinic box = (-0.189975 -0.186414 -0.186414) to (5.61881 5.61525 5.61525) with tilt (0 0 0)
+ triclinic box = (-0.189975 -0.189975 -0.186414) to (5.61881 5.61881 5.61525) with tilt (0 0 0)
+ triclinic box = (-0.189975 -0.189975 -0.189975) to (5.61881 5.61881 5.61881) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.817512 24222.839 196
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.4999999999996 -3.47718895065578
+
+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 ${scale} remap
+change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.00122299347313 remap
+ triclinic box = (-0.193527 -0.189975 -0.189975) to (5.62236 5.61881 5.61881) with tilt (0 0 0)
+ triclinic box = (-0.193527 -0.193527 -0.189975) to (5.62236 5.62236 5.61881) with tilt (0 0 0)
+ triclinic box = (-0.193527 -0.193527 -0.193527) to (5.62236 5.62236 5.62236) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.827692 21096.122 196.72
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.5899999999993 -3.47846145685936
+
+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 ${scale} remap
+change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.00121852273265 remap
+ triclinic box = (-0.197071 -0.193527 -0.193527) to (5.62591 5.62236 5.62236) with tilt (0 0 0)
+ triclinic box = (-0.197071 -0.197071 -0.193527) to (5.62591 5.62591 5.62236) with tilt (0 0 0)
+ triclinic box = (-0.197071 -0.197071 -0.197071) to (5.62591 5.62591 5.62591) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.836484 18044.777 197.44
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.6799999999993 -3.47956045032069
+
+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 ${scale} remap
+change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.00121408455937 remap
+ triclinic box = (-0.200605 -0.197071 -0.197071) to (5.62944 5.62591 5.62591) with tilt (0 0 0)
+ triclinic box = (-0.200605 -0.200605 -0.197071) to (5.62944 5.62944 5.62591) with tilt (0 0 0)
+ triclinic box = (-0.200605 -0.200605 -0.200605) to (5.62944 5.62944 5.62944) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.843921 15066.943 198.16
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.769999999999 -3.48049011315107
+
+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 ${scale} remap
+change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.00120967859874 remap
+ triclinic box = (-0.204132 -0.200605 -0.200605) to (5.63297 5.62944 5.62944) with tilt (0 0 0)
+ triclinic box = (-0.204132 -0.204132 -0.200605) to (5.63297 5.63297 5.62944) with tilt (0 0 0)
+ triclinic box = (-0.204132 -0.204132 -0.204132) to (5.63297 5.63297 5.63297) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.850036 12160.806 198.88
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.859999999999 -3.48125452393207
+
+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 ${scale} remap
+change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.00120530450131 remap
+ triclinic box = (-0.207649 -0.204132 -0.204132) to (5.63648 5.63297 5.63297) with tilt (0 0 0)
+ triclinic box = (-0.207649 -0.207649 -0.204132) to (5.63648 5.63648 5.63297) with tilt (0 0 0)
+ triclinic box = (-0.207649 -0.207649 -0.207649) to (5.63648 5.63648 5.63648) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.854861 9324.6056 199.6
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+24.9499999999988 -3.48185765523849
+
+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 ${scale} remap
+change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.00120096192269 remap
+ triclinic box = (-0.211159 -0.207649 -0.207649) to (5.63999 5.63648 5.63648) with tilt (0 0 0)
+ triclinic box = (-0.211159 -0.211159 -0.207649) to (5.63999 5.63999 5.63648) with tilt (0 0 0)
+ triclinic box = (-0.211159 -0.211159 -0.211159) to (5.63999 5.63999 5.63999) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.858427 6556.6252 200.32
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.848e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.0399999999985 -3.48230338941067
+
+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 ${scale} remap
+change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.00119665052343 remap
+ triclinic box = (-0.21466 -0.211159 -0.211159) to (5.64349 5.63999 5.63999) with tilt (0 0 0)
+ triclinic box = (-0.21466 -0.21466 -0.211159) to (5.64349 5.64349 5.63999) with tilt (0 0 0)
+ triclinic box = (-0.21466 -0.21466 -0.21466) to (5.64349 5.64349 5.64349) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.860764 3855.194 201.04
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.1299999999987 -3.48259551601696
+
+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 ${scale} remap
+change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.00119236996892 remap
+ triclinic box = (-0.218152 -0.21466 -0.21466) to (5.64699 5.64349 5.64349) with tilt (0 0 0)
+ triclinic box = (-0.218152 -0.218152 -0.21466) to (5.64699 5.64699 5.64349) with tilt (0 0 0)
+ triclinic box = (-0.218152 -0.218152 -0.218152) to (5.64699 5.64699 5.64699) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.861902 1218.687 201.76
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.2199999999989 -3.48273772892893
+
+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 ${scale} remap
+change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.00118811992934 remap
+ triclinic box = (-0.221636 -0.218152 -0.218152) to (5.65047 5.64699 5.64699) with tilt (0 0 0)
+ triclinic box = (-0.221636 -0.221636 -0.218152) to (5.65047 5.65047 5.64699) with tilt (0 0 0)
+ triclinic box = (-0.221636 -0.221636 -0.221636) to (5.65047 5.65047 5.65047) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.861869 -1354.4715 202.48
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.3099999999989 -3.48273361951236
+
+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 ${scale} remap
+change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.00118390007955 remap
+ triclinic box = (-0.225112 -0.221636 -0.221636) to (5.65395 5.65047 5.65047) with tilt (0 0 0)
+ triclinic box = (-0.225112 -0.225112 -0.221636) to (5.65395 5.65395 5.65047) with tilt (0 0 0)
+ triclinic box = (-0.225112 -0.225112 -0.225112) to (5.65395 5.65395 5.65395) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.860694 -3865.8233 203.2
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.252e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.3999999999989 -3.48258671105011
+
+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 ${scale} remap
+change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.00117971009901 remap
+ triclinic box = (-0.22858 -0.225112 -0.225112) to (5.65742 5.65395 5.65395) with tilt (0 0 0)
+ triclinic box = (-0.22858 -0.22858 -0.225112) to (5.65742 5.65742 5.65395) with tilt (0 0 0)
+ triclinic box = (-0.22858 -0.22858 -0.22858) to (5.65742 5.65742 5.65742) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.858403 -6316.8674 203.92
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.4899999999987 -3.48230043625636
+
+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 ${scale} remap
+change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.00117554967171 remap
+ triclinic box = (-0.23204 -0.22858 -0.22858) to (5.66088 5.65742 5.65742) with tilt (0 0 0)
+ triclinic box = (-0.23204 -0.23204 -0.22858) to (5.66088 5.66088 5.65742) with tilt (0 0 0)
+ triclinic box = (-0.23204 -0.23204 -0.23204) to (5.66088 5.66088 5.66088) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.855025 -8709.0557 204.64
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.5799999999985 -3.48187813151954
+
+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 ${scale} remap
+change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.00117141848607 remap
+ triclinic box = (-0.235491 -0.23204 -0.23204) to (5.66433 5.66088 5.66088) with tilt (0 0 0)
+ triclinic box = (-0.235491 -0.235491 -0.23204) to (5.66433 5.66433 5.66088) with tilt (0 0 0)
+ triclinic box = (-0.235491 -0.235491 -0.235491) to (5.66433 5.66433 5.66433) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.850585 -11043.813 205.36
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.6699999999982 -3.48132307290237
+
+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 ${scale} remap
+change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.00116731623489 remap
+ triclinic box = (-0.238935 -0.235491 -0.235491) to (5.66777 5.66433 5.66433) with tilt (0 0 0)
+ triclinic box = (-0.238935 -0.238935 -0.235491) to (5.66777 5.66777 5.66433) with tilt (0 0 0)
+ triclinic box = (-0.238935 -0.238935 -0.238935) to (5.66777 5.66777 5.66777) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.845108 -13322.517 206.08
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.7599999999983 -3.48063844047623
+
+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 ${scale} remap
+change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.00116324261524 remap
+ triclinic box = (-0.24237 -0.238935 -0.238935) to (5.67121 5.66777 5.66777) with tilt (0 0 0)
+ triclinic box = (-0.24237 -0.24237 -0.238935) to (5.67121 5.67121 5.66777) with tilt (0 0 0)
+ triclinic box = (-0.24237 -0.24237 -0.24237) to (5.67121 5.67121 5.67121) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.838619 -15546.513 206.8
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.8499999999986 -3.47982734781166
+
+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 ${scale} remap
+change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.00115919732841 remap
+ triclinic box = (-0.245798 -0.24237 -0.24237) to (5.67463 5.67121 5.67121) with tilt (0 0 0)
+ triclinic box = (-0.245798 -0.245798 -0.24237) to (5.67463 5.67463 5.67121) with tilt (0 0 0)
+ triclinic box = (-0.245798 -0.245798 -0.245798) to (5.67463 5.67463 5.67463) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.831143 -17717.114 207.52
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+25.9399999999987 -3.4788928354531
+
+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 ${scale} remap
+change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.00115518007984 remap
+ triclinic box = (-0.249217 -0.245798 -0.245798) to (5.67805 5.67463 5.67463) with tilt (0 0 0)
+ triclinic box = (-0.249217 -0.249217 -0.245798) to (5.67805 5.67805 5.67463) with tilt (0 0 0)
+ triclinic box = (-0.249217 -0.249217 -0.249217) to (5.67805 5.67805 5.67805) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.822703 -19835.592 208.24
+Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.848e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.0299999999988 -3.47783785850754
+
+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 ${scale} remap
+change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.00115119057903 remap
+ triclinic box = (-0.252629 -0.249217 -0.249217) to (5.68146 5.67805 5.67805) with tilt (0 0 0)
+ triclinic box = (-0.252629 -0.252629 -0.249217) to (5.68146 5.68146 5.67805) with tilt (0 0 0)
+ triclinic box = (-0.252629 -0.252629 -0.252629) to (5.68146 5.68146 5.68146) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.813323 -21903.187 208.96
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.1199999999987 -3.47666531294407
+
+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 ${scale} remap
+change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.00114722853949 remap
+ triclinic box = (-0.256033 -0.252629 -0.252629) to (5.68487 5.68146 5.68146) with tilt (0 0 0)
+ triclinic box = (-0.256033 -0.256033 -0.252629) to (5.68487 5.68487 5.68146) with tilt (0 0 0)
+ triclinic box = (-0.256033 -0.256033 -0.256033) to (5.68487 5.68487 5.68487) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.803024 -23921.114 209.68
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.209999999999 -3.47537802512348
+
+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 ${scale} remap
+change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.00114329367864 remap
+ triclinic box = (-0.259429 -0.256033 -0.256033) to (5.68826 5.68487 5.68487) with tilt (0 0 0)
+ triclinic box = (-0.259429 -0.259429 -0.256033) to (5.68826 5.68826 5.68487) with tilt (0 0 0)
+ triclinic box = (-0.259429 -0.259429 -0.259429) to (5.68826 5.68826 5.68826) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.79183 -25890.548 210.4
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.2999999999991 -3.47397875178696
+
+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 ${scale} remap
+change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.00113938571778 remap
+ triclinic box = (-0.262817 -0.259429 -0.259429) to (5.69165 5.68826 5.68826) with tilt (0 0 0)
+ triclinic box = (-0.262817 -0.262817 -0.259429) to (5.69165 5.69165 5.68826) with tilt (0 0 0)
+ triclinic box = (-0.262817 -0.262817 -0.262817) to (5.69165 5.69165 5.69165) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.779761 -27812.637 211.12
+Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.252e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.3899999999989 -3.47247018229518
+
+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 ${scale} remap
+change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.00113550438201 remap
+ triclinic box = (-0.266198 -0.262817 -0.262817) to (5.69503 5.69165 5.69165) with tilt (0 0 0)
+ triclinic box = (-0.266198 -0.266198 -0.262817) to (5.69503 5.69503 5.69165) with tilt (0 0 0)
+ triclinic box = (-0.266198 -0.266198 -0.266198) to (5.69503 5.69503 5.69503) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.76684 -29688.5 211.84
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.4799999999987 -3.47085494585666
+
+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 ${scale} remap
+change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.00113164940016 remap
+ triclinic box = (-0.269571 -0.266198 -0.266198) to (5.69841 5.69503 5.69503) with tilt (0 0 0)
+ triclinic box = (-0.269571 -0.269571 -0.266198) to (5.69841 5.69841 5.69503) with tilt (0 0 0)
+ triclinic box = (-0.269571 -0.269571 -0.269571) to (5.69841 5.69841 5.69841) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.753085 -31519.225 212.56
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.5699999999991 -3.46913560879052
+
+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 ${scale} remap
+change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.00112782050471 remap
+ triclinic box = (-0.272937 -0.269571 -0.269571) to (5.70177 5.69841 5.69841) with tilt (0 0 0)
+ triclinic box = (-0.272937 -0.272937 -0.269571) to (5.70177 5.70177 5.69841) with tilt (0 0 0)
+ triclinic box = (-0.272937 -0.272937 -0.272937) to (5.70177 5.70177 5.70177) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.738517 -33305.874 213.28
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.6599999999992 -3.46731467512286
+
+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 ${scale} remap
+change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.00112401743178 remap
+ triclinic box = (-0.276294 -0.272937 -0.272937) to (5.70513 5.70177 5.70177) with tilt (0 0 0)
+ triclinic box = (-0.276294 -0.276294 -0.272937) to (5.70513 5.70513 5.70177) with tilt (0 0 0)
+ triclinic box = (-0.276294 -0.276294 -0.276294) to (5.70513 5.70513 5.70513) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.723157 -35049.482 214
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.7499999999995 -3.46539459282743
+
+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 ${scale} remap
+change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.00112023992101 remap
+ triclinic box = (-0.279645 -0.276294 -0.276294) to (5.70848 5.70513 5.70513) with tilt (0 0 0)
+ triclinic box = (-0.279645 -0.279645 -0.276294) to (5.70848 5.70848 5.70513) with tilt (0 0 0)
+ triclinic box = (-0.279645 -0.279645 -0.279645) to (5.70848 5.70848 5.70848) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.707022 -36751.056 214.72
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.8399999999993 -3.46337775356197
+
+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 ${scale} remap
+change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.00111648771556 remap
+ triclinic box = (-0.282988 -0.279645 -0.279645) to (5.71182 5.70848 5.70848) with tilt (0 0 0)
+ triclinic box = (-0.282988 -0.282988 -0.279645) to (5.71182 5.71182 5.70848) with tilt (0 0 0)
+ triclinic box = (-0.282988 -0.282988 -0.282988) to (5.71182 5.71182 5.71182) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.690132 -38411.578 215.44
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+26.9299999999997 -3.46126648748863
+
+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 ${scale} remap
+change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.00111276056198 remap
+ triclinic box = (-0.286323 -0.282988 -0.282988) to (5.71516 5.71182 5.71182) with tilt (0 0 0)
+ triclinic box = (-0.286323 -0.286323 -0.282988) to (5.71516 5.71516 5.71182) with tilt (0 0 0)
+ triclinic box = (-0.286323 -0.286323 -0.286323) to (5.71516 5.71516 5.71516) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.672509 -39943.011 216.16
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.0199999999998 -3.45906362671183
+
+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 ${scale} remap
+change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.00110905821022 remap
+ triclinic box = (-0.289651 -0.286323 -0.286323) to (5.71849 5.71516 5.71516) with tilt (0 0 0)
+ triclinic box = (-0.289651 -0.289651 -0.286323) to (5.71849 5.71849 5.71516) with tilt (0 0 0)
+ triclinic box = (-0.289651 -0.289651 -0.289651) to (5.71849 5.71849 5.71849) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.654292 -41126.386 216.88
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.1099999999995 -3.45678648558987
+
+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 ${scale} remap
+change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.00110538041355 remap
+ triclinic box = (-0.292972 -0.289651 -0.289651) to (5.72181 5.71849 5.71849) with tilt (0 0 0)
+ triclinic box = (-0.292972 -0.292972 -0.289651) to (5.72181 5.72181 5.71849) with tilt (0 0 0)
+ triclinic box = (-0.292972 -0.292972 -0.292972) to (5.72181 5.72181 5.72181) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.635551 -42275.674 217.6
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.1999999999992 -3.45444383380284
+
+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 ${scale} remap
+change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.00110172692849 remap
+ triclinic box = (-0.296285 -0.292972 -0.292972) to (5.72512 5.72181 5.72181) with tilt (0 0 0)
+ triclinic box = (-0.296285 -0.296285 -0.292972) to (5.72512 5.72512 5.72181) with tilt (0 0 0)
+ triclinic box = (-0.296285 -0.296285 -0.296285) to (5.72512 5.72512 5.72512) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.6163 -43391.703 218.32
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.2899999999996 -3.45203755585789
+
+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 ${scale} remap
+change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.00109809751476 remap
+ triclinic box = (-0.299591 -0.296285 -0.296285) to (5.72843 5.72512 5.72512) with tilt (0 0 0)
+ triclinic box = (-0.299591 -0.299591 -0.296285) to (5.72843 5.72843 5.72512) with tilt (0 0 0)
+ triclinic box = (-0.299591 -0.299591 -0.299591) to (5.72843 5.72843 5.72843) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.596556 -44475.29 219.04
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.3799999999999 -3.44956950476963
+
+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 ${scale} remap
+change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.00109449193525 remap
+ triclinic box = (-0.30289 -0.299591 -0.299591) to (5.73172 5.72843 5.72843) with tilt (0 0 0)
+ triclinic box = (-0.30289 -0.30289 -0.299591) to (5.73172 5.73172 5.72843) with tilt (0 0 0)
+ triclinic box = (-0.30289 -0.30289 -0.30289) to (5.73172 5.73172 5.73172) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.576332 -45527.224 219.76
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.4700000000001 -3.44704147575673
+
+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 ${scale} remap
+change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.00109090995595 remap
+ triclinic box = (-0.306181 -0.30289 -0.30289) to (5.73502 5.73172 5.73172) with tilt (0 0 0)
+ triclinic box = (-0.306181 -0.306181 -0.30289) to (5.73502 5.73502 5.73172) with tilt (0 0 0)
+ triclinic box = (-0.306181 -0.306181 -0.306181) to (5.73502 5.73502 5.73502) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.555642 -46548.278 220.48
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.5599999999998 -3.44445522830846
+
+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 ${scale} remap
+change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.00108735134592 remap
+ triclinic box = (-0.309466 -0.306181 -0.306181) to (5.7383 5.73502 5.73502) with tilt (0 0 0)
+ triclinic box = (-0.309466 -0.309466 -0.306181) to (5.7383 5.7383 5.73502) with tilt (0 0 0)
+ triclinic box = (-0.309466 -0.309466 -0.309466) to (5.7383 5.7383 5.7383) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.5345 -47539.199 221.2
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.6500000000002 -3.44181247282157
+
+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 ${scale} remap
+change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.00108381587718 remap
+ triclinic box = (-0.312743 -0.309466 -0.309466) to (5.74158 5.7383 5.7383) with tilt (0 0 0)
+ triclinic box = (-0.312743 -0.312743 -0.309466) to (5.74158 5.74158 5.7383) with tilt (0 0 0)
+ triclinic box = (-0.312743 -0.312743 -0.312743) to (5.74158 5.74158 5.74158) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.512919 -48500.724 221.92
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.74 -3.43911488401867
+
+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 ${scale} remap
+change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.00108030332476 remap
+ triclinic box = (-0.316013 -0.312743 -0.312743) to (5.74485 5.74158 5.74158) with tilt (0 0 0)
+ triclinic box = (-0.316013 -0.316013 -0.312743) to (5.74485 5.74485 5.74158) with tilt (0 0 0)
+ triclinic box = (-0.316013 -0.316013 -0.316013) to (5.74485 5.74485 5.74485) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.490913 -49433.563 222.64
+Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.8300000000003 -3.43636409078537
+
+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 ${scale} remap
+change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.00107681346655 remap
+ triclinic box = (-0.319277 -0.316013 -0.316013) to (5.74811 5.74485 5.74485) with tilt (0 0 0)
+ triclinic box = (-0.319277 -0.319277 -0.316013) to (5.74811 5.74811 5.74485) with tilt (0 0 0)
+ triclinic box = (-0.319277 -0.319277 -0.319277) to (5.74811 5.74811 5.74811) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.468493 -50338.412 223.36
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+27.9200000000003 -3.43356168585029
+
+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 ${scale} remap
+change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.00107334608333 remap
+ triclinic box = (-0.322533 -0.319277 -0.319277) to (5.75137 5.74811 5.74811) with tilt (0 0 0)
+ triclinic box = (-0.322533 -0.322533 -0.319277) to (5.75137 5.75137 5.74811) with tilt (0 0 0)
+ triclinic box = (-0.322533 -0.322533 -0.322533) to (5.75137 5.75137 5.75137) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.445674 -51215.951 224.08
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.0100000000003 -3.43070922343347
+
+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 ${scale} remap
+change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.00106990095868 remap
+ triclinic box = (-0.325782 -0.322533 -0.322533) to (5.75462 5.75137 5.75137) with tilt (0 0 0)
+ triclinic box = (-0.325782 -0.325782 -0.322533) to (5.75462 5.75462 5.75137) with tilt (0 0 0)
+ triclinic box = (-0.325782 -0.325782 -0.325782) to (5.75462 5.75462 5.75462) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.422466 -52066.839 224.8
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.0999999999999 -3.42780821868948
+
+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 ${scale} remap
+change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.00106647787897 remap
+ triclinic box = (-0.329024 -0.325782 -0.325782) to (5.75786 5.75462 5.75462) with tilt (0 0 0)
+ triclinic box = (-0.329024 -0.329024 -0.325782) to (5.75786 5.75786 5.75462) with tilt (0 0 0)
+ triclinic box = (-0.329024 -0.329024 -0.329024) to (5.75786 5.75786 5.75786) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.398881 -52891.72 225.52
+Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.431e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.1900000000001 -3.42486015058692
+
+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 ${scale} remap
+change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.00106307663326 remap
+ triclinic box = (-0.33226 -0.329024 -0.329024) to (5.76109 5.75786 5.75786) with tilt (0 0 0)
+ triclinic box = (-0.33226 -0.33226 -0.329024) to (5.76109 5.76109 5.75786) with tilt (0 0 0)
+ triclinic box = (-0.33226 -0.33226 -0.33226) to (5.76109 5.76109 5.76109) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.374932 -53691.22 226.24
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.28 -3.42186645878777
+
+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 ${scale} remap
+change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.00105969701333 remap
+ triclinic box = (-0.335488 -0.33226 -0.33226) to (5.76432 5.76109 5.76109) with tilt (0 0 0)
+ triclinic box = (-0.335488 -0.335488 -0.33226) to (5.76432 5.76432 5.76109) with tilt (0 0 0)
+ triclinic box = (-0.335488 -0.335488 -0.335488) to (5.76432 5.76432 5.76432) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.350628 -54465.954 226.96
+Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.669e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.3700000000003 -3.41882855661638
+
+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 ${scale} remap
+change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.00105633881357 remap
+ triclinic box = (-0.33871 -0.335488 -0.335488) to (5.76755 5.76432 5.76432) with tilt (0 0 0)
+ triclinic box = (-0.33871 -0.33871 -0.335488) to (5.76755 5.76755 5.76432) with tilt (0 0 0)
+ triclinic box = (-0.33871 -0.33871 -0.33871) to (5.76755 5.76755 5.76755) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.325983 -55216.517 227.68
+Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.192e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.4600000000007 -3.41574781520045
+
+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 ${scale} remap
+change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.00105300183098 remap
+ triclinic box = (-0.341925 -0.33871 -0.33871) to (5.77076 5.76755 5.76755) with tilt (0 0 0)
+ triclinic box = (-0.341925 -0.341925 -0.33871) to (5.77076 5.77076 5.76755) with tilt (0 0 0)
+ triclinic box = (-0.341925 -0.341925 -0.341925) to (5.77076 5.77076 5.77076) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.301005 -55943.492 228.4
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.5500000000008 -3.41262557808629
+
+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 ${scale} remap
+change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.00104968586512 remap
+ triclinic box = (-0.345133 -0.341925 -0.341925) to (5.77397 5.77076 5.77076) with tilt (0 0 0)
+ triclinic box = (-0.345133 -0.345133 -0.341925) to (5.77397 5.77397 5.77076) with tilt (0 0 0)
+ triclinic box = (-0.345133 -0.345133 -0.345133) to (5.77397 5.77397 5.77397) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.275705 -56647.446 229.12
+Loop time of 6.55651e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 6.557e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.6400000000005 -3.40946315389735
+
+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 ${scale} remap
+change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.00104639071808 remap
+ triclinic box = (-0.348335 -0.345133 -0.345133) to (5.77717 5.77397 5.77397) with tilt (0 0 0)
+ triclinic box = (-0.348335 -0.348335 -0.345133) to (5.77717 5.77717 5.77397) with tilt (0 0 0)
+ triclinic box = (-0.348335 -0.348335 -0.348335) to (5.77717 5.77717 5.77717) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.250095 -57328.932 229.84
+Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.907e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.7300000000009 -3.40626181875797
+
+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 ${scale} remap
+change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.00104311619438 remap
+ triclinic box = (-0.351529 -0.348335 -0.348335) to (5.78036 5.77717 5.77717) with tilt (0 0 0)
+ triclinic box = (-0.351529 -0.351529 -0.348335) to (5.78036 5.78036 5.77717) with tilt (0 0 0)
+ triclinic box = (-0.351529 -0.351529 -0.351529) to (5.78036 5.78036 5.78036) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.224183 -57988.488 230.56
+Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.146e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.8200000000006 -3.40302282031206
+
+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 ${scale} remap
+change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.00103986210104 remap
+ triclinic box = (-0.354718 -0.351529 -0.351529) to (5.78355 5.78036 5.78036) with tilt (0 0 0)
+ triclinic box = (-0.354718 -0.354718 -0.351529) to (5.78355 5.78355 5.78036) with tilt (0 0 0)
+ triclinic box = (-0.354718 -0.354718 -0.354718) to (5.78355 5.78355 5.78355) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.197979 -58626.642 231.28
+Loop time of 1.96695e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 1.967e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+28.9100000000005 -3.39974737580295
+
+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 ${scale} remap
+change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.00103662824744 remap
+ triclinic box = (-0.357899 -0.354718 -0.354718) to (5.78673 5.78355 5.78355) with tilt (0 0 0)
+ triclinic box = (-0.357899 -0.357899 -0.354718) to (5.78673 5.78673 5.78355) with tilt (0 0 0)
+ triclinic box = (-0.357899 -0.357899 -0.357899) to (5.78673 5.78673 5.78673) with tilt (0 0 0)
+
+# calculate energy
+# no energy minimization needed for zincblende
+
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Memory usage per processor = 8.43745 Mbytes
+Step Temp PotEng Press Volume
+ 0 0 -27.171493 -59243.908 232
+Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms
+
+0.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 2.384e-06 | | |100.00
+
+Nlocal: 2 ave 5 max 1 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Nghost: 199 ave 200 max 196 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 92 ave 230 max 46 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 368
+Ave neighs/atom = 46
+Neighbor list builds = 0
+Dangerous builds = 0
+print "${volatom} ${eatom}" append ${evsvolfile}
+print "${volatom} ${eatom}" append evsvol.dat
+29.0000000000008 -3.39643667393344
+
+next i
+jump SELF loop
+Total wall time: 0:00:00
diff --git a/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.1 b/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.1
new file mode 100644
index 0000000000..f3fdf4d1d0
--- /dev/null
+++ b/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.1
@@ -0,0 +1,89 @@
+LAMMPS (7 Sep 2016)
+# test Vashishta potential for quartz
+
+units metal
+boundary p p p
+
+variable ntable index 100000
+
+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/table ${ntable} 0.2
+pair_style vashishta/table 100000 0.2
+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 = 8.64433 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 2000 -5280.8748 0 -5132.2257 -20501.94
+ 10 895.65274 -5198.4018 0 -5131.8328 419.5556
+ 20 932.93469 -5201.1567 0 -5131.8167 -21407.92
+ 30 936.0957 -5201.3996 0 -5131.8246 -32531.15
+ 40 930.05185 -5201.0072 0 -5131.8815 -46445.195
+ 50 904.6467 -5199.0618 0 -5131.8243 -31402.296
+ 60 1005.5353 -5206.5723 0 -5131.8363 -29790.426
+ 70 941.02343 -5201.7642 0 -5131.8231 -23046.844
+ 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
+
+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
+
+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
+
+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: 0:00:00
diff --git a/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.4 b/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.4
new file mode 100644
index 0000000000..ce71b70425
--- /dev/null
+++ b/examples/vashishta/log.13Sep16.vashishta.table.sio2.g++.4
@@ -0,0 +1,89 @@
+LAMMPS (7 Sep 2016)
+# test Vashishta potential for quartz
+
+units metal
+boundary p p p
+
+variable ntable index 100000
+
+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/table ${ntable} 0.2
+pair_style vashishta/table 100000 0.2
+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 = 8.60573 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 2000 -5280.8748 0 -5132.2257 -20501.94
+ 10 895.65274 -5198.4018 0 -5131.8328 419.5556
+ 20 932.93469 -5201.1567 0 -5131.8167 -21407.92
+ 30 936.0957 -5201.3996 0 -5131.8246 -32531.15
+ 40 930.05185 -5201.0072 0 -5131.8815 -46445.195
+ 50 904.6467 -5199.0618 0 -5131.8243 -31402.296
+ 60 1005.5353 -5206.5723 0 -5131.8363 -29790.426
+ 70 941.02343 -5201.7642 0 -5131.8231 -23046.844
+ 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
+
+Performance: 51.201 ns/day, 0.469 hours/ns, 592.599 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
+
+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
--
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