diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt
index 6f54681342b14d64ba543d4f021fcb1ee7c078b3..c0b8c4516d3fc6a09becf7c03101433cb6768b8f 100644
--- a/doc/src/Commands_all.txt
+++ b/doc/src/Commands_all.txt
@@ -59,6 +59,7 @@ An alphabetic list of all LAMMPS commands.
"fix_modify"_fix_modify.html,
"group"_group.html,
"group2ndx"_group2ndx.html,
+"hyper"_hyper.html,
"if"_if.html,
"info"_info.html,
"improper_coeff"_improper_coeff.html,
diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt
index 77684390bdba63407d4ae3b6248896607956db90..6d8f67b503f2d53e05774e862898e91602ebe98c 100644
--- a/doc/src/Commands_fix.txt
+++ b/doc/src/Commands_fix.txt
@@ -78,6 +78,8 @@ OPT.
"grem"_fix_grem.html,
"halt"_fix_halt.html,
"heat"_fix_heat.html,
+"hyper/global"_fix_hyper_global.html,
+"hyper/local"_fix_hyper_local.html,
"imd"_fix_imd.html,
"indent"_fix_indent.html,
"ipi"_fix_ipi.html,
@@ -108,7 +110,7 @@ OPT.
"nph/asphere (o)"_fix_nph_asphere.html,
"nph/body"_fix_nph_body.html,
"nph/eff"_fix_nh_eff.html,
-"nph/sphere (ko)"_fix_nph_sphere.html,
+"nph/sphere (o)"_fix_nph_sphere.html,
"nphug (o)"_fix_nphug.html,
"npt (iko)"_fix_nh.html,
"npt/asphere (o)"_fix_npt_asphere.html,
@@ -128,7 +130,7 @@ OPT.
"nve/line"_fix_nve_line.html,
"nve/manifold/rattle"_fix_nve_manifold_rattle.html,
"nve/noforce"_fix_nve_noforce.html,
-"nve/sphere (o)"_fix_nve_sphere.html,
+"nve/sphere (ko)"_fix_nve_sphere.html,
"nve/spin"_fix_nve_spin.html,
"nve/tri"_fix_nve_tri.html,
"nvk"_fix_nvk.html,
@@ -147,6 +149,7 @@ OPT.
"phonon"_fix_phonon.html,
"pimd"_fix_pimd.html,
"planeforce"_fix_planeforce.html,
+"plumed"_fix_plumed.html,
"poems"_fix_poems.html,
"pour"_fix_pour.html,
"precession/spin"_fix_precession_spin.html,
diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt
index e1269b0d0ca5713a37e3975b9eaf2a1818244ad6..463b8ab2e715d8eface14ecb952ee27eb5b96649 100644
--- a/doc/src/Packages_user.txt
+++ b/doc/src/Packages_user.txt
@@ -68,7 +68,7 @@ Package, Description, Doc page, Example, Library
"USER-QUIP"_Packages_details.html#PKG-USER-QUIP, QUIP/libatoms interface,"pair_style quip"_pair_quip.html, USER/quip, ext
"USER-REAXC"_Packages_details.html#PKG-USER-REAXC, ReaxFF potential (C/C++) ,"pair_style reaxc"_pair_reaxc.html, reax, no
"USER-SCAFACOS"_Packages_details.html#PKG-USER-SCAFACOS, wrapper on ScaFaCoS solver,"kspace_style scafacos"_kspace_style.html, USER/scafacos, ext
-"USER-SDPD"_Packages_details.html#PKG-USER-SDPD, smoothed dissipative particle dynamics,"pair_style sdpd/taitwater/isothermal"_pair_sdpd_taitwater_isothermal, USER/sdpd, no
+"USER-SDPD"_Packages_details.html#PKG-USER-SDPD, smoothed dissipative particle dynamics,"pair_style sdpd/taitwater/isothermal"_pair_sdpd_taitwater_isothermal.html, USER/sdpd, no
"USER-SMD"_Packages_details.html#PKG-USER-SMD, smoothed Mach dynamics,"SMD User Guide"_PDF/SMD_LAMMPS_userguide.pdf, USER/smd, ext
"USER-SMTBQ"_Packages_details.html#PKG-USER-SMTBQ, second moment tight binding QEq potential,"pair_style smtbq"_pair_smtbq.html, USER/smtbq, no
"USER-SPH"_Packages_details.html#PKG-USER-SPH, smoothed particle hydrodynamics,"SPH User Guide"_PDF/SPH_LAMMPS_userguide.pdf, USER/sph, no
diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt
index db3ef36ddf074cb133d04a95dd5961ae86955e5c..78fa9fbf87a02e792cd664de51580b967ed360ae 100644
--- a/doc/src/commands_list.txt
+++ b/doc/src/commands_list.txt
@@ -44,6 +44,7 @@ Commands :h1
fix_modify
group
group2ndx
+ hyper
if
improper_coeff
improper_style
diff --git a/doc/src/compute.txt b/doc/src/compute.txt
index 857795ffe51fc1538d61815900780e6c51ef0103..761d3fe29f5c5305bdd2c4094255e550c519908c 100644
--- a/doc/src/compute.txt
+++ b/doc/src/compute.txt
@@ -176,6 +176,7 @@ compute"_Commands_compute.html doc page are followed by one or more of
(g,i,k,o,t) to indicate which accelerated styles exist.
"ackland/atom"_compute_ackland_atom.html -
+"adf"_compute_adf.html - angular distribution function
"aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom
"angle"_compute_angle.html -
"angle/local"_compute_angle_local.html -
diff --git a/doc/src/fix.txt b/doc/src/fix.txt
index 8d00fa987d1429e057daab9d23aa894182f5c20d..1a216319b0bb8deafcd8d3a560cf9a1f8d57f742 100644
--- a/doc/src/fix.txt
+++ b/doc/src/fix.txt
@@ -221,6 +221,8 @@ accelerated styles exist.
"grem"_fix_grem.html -
"halt"_fix_halt.html - terminate a dynamics run or minimization
"heat"_fix_heat.html - add/subtract momentum-conserving heat
+"hyper/global"_fix_hyper_global.html - global hyperdynamics
+"hyper/local"_fix_hyper_local.html - local hyperdynamics
"imd"_fix_imd.html -
"indent"_fix_indent.html - impose force due to an indenter
"ipi"_fix_ipi.html -
@@ -238,6 +240,7 @@ accelerated styles exist.
"manifoldforce"_fix_manifoldforce.html -
"meso"_fix_meso.html -
"meso"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion
+"meso/move"_fix_meso_move.html -
"meso/stationary"_fix_meso_stationary.html -
"momentum"_fix_momentum.html - zero the linear and/or angular momentum of a group of atoms
"move"_fix_move.html - move atoms in a prescribed fashion
@@ -293,6 +296,7 @@ accelerated styles exist.
"phonon"_fix_phonon.html -
"pimd"_fix_pimd.html -
"planeforce"_fix_planeforce.html - constrain atoms to move in a plane
+"plumed"_fix_plumed.html - wrapper on PLUMED free energy library
"poems"_fix_poems.html - constrain clusters of atoms to move as coupled rigid bodies
"pour"_fix_pour.html - pour new atoms/molecules into a granular simulation domain
"precession/spin"_fix_precession_spin.html -
diff --git a/doc/src/fix_hyper_global.txt b/doc/src/fix_hyper_global.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4b9e971e14c734939df2b053c685acd37c33d1fd
--- /dev/null
+++ b/doc/src/fix_hyper_global.txt
@@ -0,0 +1,260 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix hyper/global command :h3
+
+[Syntax:]
+
+fix ID group-ID hyper/global cutbond qfactor Vmax Tequil :pre
+
+ID, group-ID are documented in "fix"_fix.html command
+hyper/global = style name of this fix command
+cutbond = max distance at which a pair of atoms is considered bonded (distance units)
+qfactor = max strain at which bias potential goes to 0.0 (unitless)
+Vmax = height of bias potential (energy units)
+Tequil = equilibration temperature (temperature units) :ul
+
+[Examples:]
+
+fix 1 all hyper/global 1.0 0.3 0.8 300.0 :pre
+
+[Description:]
+
+This fix is meant to be used with the "hyper"_hyper.html command to
+perform a bond-boost global hyperdynamics (GHD) simulation. The role
+of this fix is to a select a single pair of atoms in the system at
+each timestep to add a global bias potential to, which will alter the
+dynamics of the system in a manner that effectively accelerates time.
+This is in contrast to the "fix hyper/local"_fix_hyper_local.html
+command, which can be user to perform a local hyperdynamics (LHD)
+simulation, by adding a local bias potential to multiple pairs of
+atoms at each timestep. GHD can time accelerate a small simulation
+with up to a few 100 atoms. For larger systems, LHD is needed to
+achieve good time acceleration.
+
+For a system that undergoes rare transition events, where one or more
+atoms move over an energy barrier to a new potential energy basin, the
+effect of the bias potential is to induce more rapid transitions.
+This can lead to a dramatic speed-up in the rate at which events
+occurs, without altering their relative frequencies, thus leading to
+an overall increase in the elapsed real time of the simulation as
+compared to running for the same number of timesteps with normal MD.
+See the "hyper"_hyper.html doc page for a more general discussion of
+hyperdynamics and citations that explain both GHD and LHD.
+
+The equations and logic used by this fix and described here to perform
+GHD follow the description given in "(Voter2013)"_#Voter2013ghd. The
+bond-boost form of a bias potential for HD is due to Miron and
+Fichthorn as described in "(Miron)"_#Mironghd. In LAMMPS we use a
+simplified version of bond-boost GHD where a single bond in the system
+is biased at any one timestep.
+
+Bonds are defined between each pair of I,J atoms whose R0ij distance
+is less than {cutbond}, when the system is in a quenched state
+(minimum) energy. Note that these are not "bonds" in a covalent
+sense. A bond is simply any pair of atoms that meet the distance
+criterion. {Cutbond} is an argument to this fix; it is discussed
+below. A bond is only formed if one or both of the I.J atoms are in
+the specified group.
+
+The current strain of bond IJ (when running dynamics) is defined as
+
+Eij = (Rij - R0ij) / R0ij :pre
+
+where Rij is the current distance between atoms I,J, and R0ij is the
+equilibrium distance in the quenched state.
+
+The bias energy Vij of any bond IJ is defined as
+
+Vij = Vmax * (1 - (Eij/q)^2) for abs(Eij) < qfactor
+ = 0 otherwise :pre
+
+where the prefactor {Vmax} and the cutoff {qfactor} are arguments to
+this fix; they are discussed below. This functional form is an
+inverse parabola centered at 0.0 with height Vmax and which goes to
+0.0 at +/- qfactor.
+
+Let Emax = the maximum of abs(Eij) for all IJ bonds in the system on a
+given timestep. On that step, Vij is added as a bias potential to
+only the single bond with strain Emax, call it Vij(max). Note that
+Vij(max) will be 0.0 if Emax >= qfactor on that timestep. Also note
+that Vij(max) is added to the normal interatomic potential that is
+computed between all atoms in the system at every step.
+
+The derivative of Vij(max) with respect to the position of each atom
+in the Emax bond gives a bias force Fij(max) acting on the bond as
+
+Fij(max) = - dVij(max)/dEij = 2 Vmax Eij / qfactor^2 for abs(Eij) < qfactor
+ = 0 otherwise :pre
+
+which can be decomposed into an equal and opposite force acting on
+only the two I,J atoms in the Emax bond.
+
+The time boost factor for the system is given each timestep I by
+
+Bi = exp(beta * Vij(max)) :pre
+
+where beta = 1/kTequil, and {Tequil} is the temperature of the system
+and an argument to this fix. Note that Bi >= 1 at every step.
+
+NOTE: To run GHD, the input script must also use the "fix
+langevin"_fix_langevin.html command to thermostat the atoms at the
+same {Tequil} as specified by this fix, so that the system is running
+constant-temperature (NVT) dynamics. LAMMPS does not check that this
+is done.
+
+The elapsed time t_hyper for a GHD simulation running for {N}
+timesteps is simply
+
+t_hyper = Sum (i = 1 to N) Bi * dt :pre
+
+where dt is the timestep size defined by the "timestep"_timestep.html
+command. The effective time acceleration due to GHD is thus t_hyper /
+N*dt, where N*dt is elapsed time for a normal MD run of N timesteps.
+
+Note that in GHD, the boost factor varies from timestep to timestep.
+Likewise, which bond has Emax strain and thus which pair of atoms the
+bias potential is added to, will also vary from timestep to timestep.
+This is in contrast to local hyperdynamics (LHD) where the boost
+factor is an input parameter; see the "fix
+hyper/local"_fix_hyper_local.html doc page for details.
+
+:line
+
+Here is additional information on the input parameters for GHD.
+
+The {cutbond} argument is the cutoff distance for defining bonds
+between pairs of nearby atoms. A pair of I,J atoms in their
+equilibrium, minimum-energy configuration, which are separated by a
+distance Rij < {cutbond}, are flagged as a bonded pair. Setting
+{cubond} to be ~25% larger than the nearest-neighbor distance in a
+crystalline lattice is a typical choice for solids, so that bonds
+exist only between nearest neighbor pairs.
+
+The {qfactor} argument is the limiting strain at which the bias
+potential goes to 0.0. It is dimensionless, so a value of 0.3 means a
+bond distance can be up to 30% larger or 30% smaller than the
+equilibrium (quenched) R0ij distance and the two atoms in the bond
+could still experience a non-zero bias force.
+
+If {qfactor} is set too large, then transitions from one energy basin
+to another are affected because the bias potential is non-zero at the
+transition state (e.g. saddle point). If {qfactor} is set too small
+than little boost is achieved because the Eij strain of some bond in
+the system will (nearly) always exceed {qfactor}. A value of 0.3 for
+{qfactor} is typically reasonable.
+
+The {Vmax} argument is the prefactor on the bias potential. Ideally,
+tt should be set to a value slightly less than the smallest barrier
+height for an event to occur. Otherwise the applied bias potential
+may be large enough (when added to the interatomic potential) to
+produce a local energy basin with a maxima in the center. This can
+produce artificial energy minima in the same basin that trap an atom.
+Or if {Vmax} is even larger, it may induce an atom(s) to rapidly
+transition to another energy basin. Both cases are "bad dynamics"
+which violate the assumptions of GHD that guarantee an accelerated
+time-accurate trajectory of the system.
+
+Note that if {Vmax} is set too small, the GHD simulation will run
+correctly. There will just be fewer events because the hyper time
+(t_hyper equation above) will be shorter.
+
+NOTE: If you have no physical intuition as to the smallest barrier
+height in your system, a reasonable strategy to determine the largest
+{Vmax} you can use for an LHD model, is to run a sequence of
+simulations with smaller and smaller {Vmax} values, until the event
+rate does not change.
+
+The {Tequil} argument is the temperature at which the system is
+simulated; see the comment above about the "fix
+langevin"_fix_langevin.html thermostatting. It is also part of the
+beta term in the exponential factor that determines how much boost is
+achieved as a function of the bias potential.
+
+In general, the lower the value of {Tequil} and the higher the value
+of {Vmax}, the more boost will be achievable by the GHD algorithm.
+
+:line
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html.
+
+The "fix_modify"_fix_modify.html {energy} option is supported by this
+fix to add the energy of the bias potential to the the system's
+potential energy as part of "thermodynamic output"_thermo_style.html.
+
+This fix computes a global scalar and global vector of length 11, which
+can be accessed by various "output commands"_Howto_output.html. The
+scalar is the magnitude of the bias potential (energy units) applied on
+the current timestep. The vector stores the following quantities:
+
+1 = boost factor on this step (unitless)
+2 = max strain Eij of any bond on this step (unitless)
+3 = ID of first atom in the max-strain bond
+4 = ID of second atom in the max-strain bond
+5 = average # of bonds/atom on this step :ul
+
+6 = fraction of timesteps with bias = 0.0 during this run
+7 = max drift distance of any atom during this run (distance units)
+8 = max bond length during this run (distance units) :ul
+
+9 = cummulative hyper time since fix was defined (time units)
+10 = cummulative count of event timesteps since fix was defined
+11 = cummulative count of atoms in events since fix was defined :ul
+
+The first 5 quantities are for the current timestep. Quantities 6-8
+are for the current hyper run. Quantities 9-11 are cummulative across
+multiple runs (since the fix was defined in the input script).
+
+For value 7, drift is the distance an atom moves between timesteps
+when the bond list is reset, i.e. between events. Atoms involved in
+an event will typically move the greatest distance since others are
+typically oscillating around their lattice site.
+
+For value 10, events are checked for by the "hyper"_hyper.html command
+once every {Nevent} timesteps. This value is the count of those
+timesteps on which one (or more) events was detected. It is NOT the
+number of distinct events, since more than one event may occur in the
+same {Nevent} time window.
+
+For value 11, each time the "hyper"_hyper.html command checks for an
+event, it invokes a compute to flag zero or more atoms as
+participating in one or more events. E.g. atoms that have displaced
+more than some distance from the previous quench state. Value 11 is
+the cummulative count of the number of atoms participating in any of
+the events that were found.
+
+The scalar and vector values calculated by this fix are all
+"intensive".
+
+No parameter of this fix can be used with the {start/stop} keywords of
+the "run"_run.html command. This fix is not invoked during "energy
+minimization"_minimize.html.
+
+[Restrictions:]
+
+This command can only be used if LAMMPS was built with the REPLICA
+package. See the "Build package"_Build_package.html doc page for more
+info.
+
+[Related commands:]
+
+"hyper"_hyper.html, "fix hyper/local"_fix_hyper_local.html
+
+[Default:] None
+
+:line
+
+:link(Voter2013ghd)
+[(Voter2013)] S. Y. Kim, D. Perez, A. F. Voter, J Chem Phys, 139,
+144110 (2013).
+
+:link(Mironghd)
+[(Miron)] R. A. Miron and K. A. Fichthorn, J Chem Phys, 119, 6210 (2003).
diff --git a/doc/src/fix_hyper_local.txt b/doc/src/fix_hyper_local.txt
new file mode 100644
index 0000000000000000000000000000000000000000..4af6ab5a55050eb98f33d2d37a1231b2c417eecd
--- /dev/null
+++ b/doc/src/fix_hyper_local.txt
@@ -0,0 +1,404 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+fix hyper/local command :h3
+
+[Syntax:]
+
+fix ID group-ID hyper/local cutbond qfactor Vmax Tequil Dcut alpha Btarget :pre
+
+ID, group-ID are documented in "fix"_fix.html command :ulb,l
+hyper/local = style name of this fix command :l
+cutbond = max distance at which a pair of atoms is considered bonded (distance units) :l
+qfactor = max strain at which bias potential goes to 0.0 (unitless) :l
+Vmax = estimated height of bias potential (energy units) :l
+Tequil = equilibration temperature (temperature units) :l
+Dcut = minimum distance between boosted bonds (distance units) :l
+alpha = boostostat relaxation time (time units) :l
+Btarget = desired time boost factor (unitless) :l
+zero or more keyword/value pairs may be appended :l
+keyword = {lost} or {check/bias} or {check/coeff}
+ {lostbond} value = error/warn/ignore
+ {check/bias} values = Nevery error/warn/ignore
+ {check/coeff} values = Nevery error/warn/ignore :pre
+:ule
+
+[Examples:]
+
+fix 1 all hyper/local 1.0 0.3 0.8 300.0 :pre
+
+[Description:]
+
+This fix is meant to be used with the "hyper"_hyper.html command to
+perform a bond-boost local hyperdynamics (LHD) simulation. The role
+of this fix is to a select multiple pairs of atoms in the system at
+each timestep to add a local bias potential to, which will alter the
+dynamics of the system in a manner that effectively accelerates time.
+This is in contrast to the "fix hyper/global"_fix_hyper_global.html
+command, which can be user to perform a global hyperdynamics (GHD)
+simulation, by adding a global bias potential to a single pair of
+atoms at each timestep. GHD can time accelerate a small simulation
+with up to a few 100 atoms. For larger systems, LHD is needed to
+achieve good time acceleration.
+
+For a system that undergoes rare transition events, where one or more
+atoms move over an energy barrier to a new potential energy basin, the
+effect of the bias potential is to induce more rapid transitions.
+This can lead to a dramatic speed-up in the rate at which events
+occurs, without altering their relative frequencies, thus leading to
+an overall increase in the elapsed real time of the simulation as
+compared to running for the same number of timesteps with normal MD.
+See the "hyper"_hyper.html doc page for a more general discussion of
+hyperdynamics and citations that explain both GHD and LHD.
+
+The equations and logic used by this fix and described here to perform
+LHD follow the description given in "(Voter2013)"_#Voter2013lhd. The
+bond-boost form of a bias potential for HD is due to Miron and
+Fichthorn as described in "(Miron)"_#Mironlhd.
+
+To understand this description, you should first read the description
+of the GHD algorithm on the "fix hyper/global"_fix_hyper_global.html
+doc page. This description of LHD builds on the GHD description.
+
+The definition of bonds, Eij, and Emax are the same for GHD and LHD.
+The formulas for Vij(max) and Fij(max) are also the same except for a
+pre-factor Cij, explained below.
+
+The bias energy Vij applied to a bond IJ with maximum strain is
+
+Vij(max) = Cij * Vmax * (1 - (Eij/q)^2) for abs(Eij) < qfactor
+ = 0 otherwise :pre
+
+The derivative of Vij(max) with respect to the position of each atom
+in the IJ bond gives a bias force Fij(max) acting on the bond as
+
+Fij(max) = - dVij(max)/dEij = 2 Cij Vmax Eij / qfactor^2 for abs(Eij) < qfactor
+ = 0 otherwise :pre
+
+which can be decomposed into an equal and opposite force acting on
+only the two I,J atoms in the IJ bond.
+
+The key difference is that in GHD a bias energy and force is added (on
+a particular timestep) to only one bond (pair of atoms) in the system,
+which is the bond with maximum strain Emax.
+
+In LHD, a bias energy and force can be added to multiple bonds
+separated by the specified {Dcut} distance or more. A bond IJ is
+biased if it is the maximum strain bond within its local
+"neighborhood", which is defined as the bond IJ plus any neighbor
+bonds within a distance {Dcut} from IJ. The "distance" between bond
+IJ and bond KL is the minimum distance between any of the IK, IL, JK,
+JL pairs of atoms.
+
+For a large system, multiple bonds will typically meet this
+requirement, and thus a bias potential Vij(max) will be applied to
+many bonds on the same timestep.
+
+In LHD, all bonds store a Cij prefactor which appears in the Vij(max)
+and Fij(max) equations above. Note that the Cij factor scales the
+strength of the bias energy and forces whenever bond IJ is the maximum
+strain bond in its neighborhood.
+
+Cij is initialized to 1.0 when a bond between the I,J atoms is first
+defined. The specified {Btarget} factor is then used to adjust the
+Cij prefactors for each bond every timestep in the following manner.
+
+An instantaneous boost factor Bij is computed each timestep
+for each bond, as
+
+Bij = exp(beta * Vkl(max)) :pre
+
+where Vkl(max) is the bias energy of the maxstrain bond KL within bond
+IJ's neighborhood, beta = 1/kTequil, and {Tequil} is the temperature
+of the system and an argument to this fix.
+
+NOTE: To run LHD, the input script must also use the "fix
+langevin"_fix_langevin.html command to thermostat the atoms at the
+same {Tequil} as specified by this fix, so that the system is running
+constant-temperature (NVT) dynamics. LAMMPS does not check that this
+is done.
+
+Note that if IJ = KL, then bond IJ is a biased bond on that timestep,
+otherwise it is not. But regardless, the boost factor Bij can be
+thought of an estimate of time boost currently being applied within a
+local region centered on bond IJ. For LHD, we want this to be the
+specified {Btarget} value everywhere in the simulation domain.
+
+To accomplish this, if Bij < Btarget, the Cij prefactor for bond IJ is
+incremented on the current timestep by an amount proportional to the
+inverse of the specified {alpha} and the difference (Bij - Btarget).
+Conversely if Bij > Btarget, Cij is decremented by the same amount.
+This procedure is termed "boostostatting" in
+"(Voter2013)"_#Voter2013lhd. It drives all of the individual Cij to
+values such that when Vij{max} is applied as a bias to bond IJ, the
+resulting boost factor Bij will be close to {Btarget} on average.
+Thus the LHD time acceleration factor for the overall system is
+effectively {Btarget}.
+
+Note that in LHD, the boost factor {Btarget} is specified by the user.
+This is in contrast to global hyperdynamics (GHD) where the boost
+factor varies each timestep and is computed as a function of {Vmax},
+Emax, and {Tequil}; see the "fix hyper/global"_fix_hyper_global.html
+doc page for details.
+
+:line
+
+Here is additional information on the input parameters for LHD.
+
+Note that the {cutbond}, {qfactor}, and {Tequil} arguments have the
+same meaning as for GHD. The {Vmax} argument is slightly different.
+The {Dcut}, {alpha}, and {Btarget} parameters are unique to LHD.
+
+The {cutbond} argument is the cutoff distance for defining bonds
+between pairs of nearby atoms. A pair of I,J atoms in their
+equilibrium, minimum-energy configuration, which are separated by a
+distance Rij < {cutbond}, are flagged as a bonded pair. Setting
+{cubond} to be ~25% larger than the nearest-neighbor distance in a
+crystalline lattice is a typical choice for solids, so that bonds
+exist only between nearest neighbor pairs.
+
+The {qfactor} argument is the limiting strain at which the bias
+potential goes to 0.0. It is dimensionless, so a value of 0.3 means a
+bond distance can be up to 30% larger or 30% smaller than the
+equilibrium (quenched) R0ij distance and the two atoms in the bond
+could still experience a non-zero bias force.
+
+If {qfactor} is set too large, then transitions from one energy basin
+to another are affected because the bias potential is non-zero at the
+transition state (e.g. saddle point). If {qfactor} is set too small
+than little boost can be achieved because the Eij strain of some bond in
+the system will (nearly) always exceed {qfactor}. A value of 0.3 for
+{qfactor} is typically a reasonable value.
+
+The {Vmax} argument is a fixed prefactor on the bias potential. There
+is a also a dynamic prefactor Cij, driven by the choice of {Btarget}
+as discussed above. The product of these should be a value less than
+the smallest barrier height for an event to occur. Otherwise the
+applied bias potential may be large enough (when added to the
+interatomic potential) to produce a local energy basin with a maxima
+in the center. This can produce artificial energy minima in the same
+basin that trap an atom. Or if Cij*{Vmax} is even larger, it may
+induce an atom(s) to rapidly transition to another energy basin. Both
+cases are "bad dynamics" which violate the assumptions of LHD that
+guarantee an accelerated time-accurate trajectory of the system.
+
+NOTE: It may seem that {Vmax} can be set to any value, and Cij will
+compensate to reduce the overall prefactor if necessary. However the
+Cij are initialized to 1.0 and the boostostatting procedure typically
+operates slowly enough that there can be a time period of bad dynamics
+if {Vmax} is set too large. A better strategy is to set {Vmax} to the
+smallest barrier height for an event (the same as for GHD), so that
+the Cij remain near unity.
+
+The {Tequil} argument is the temperature at which the system is
+simulated; see the comment above about the "fix
+langevin"_fix_langevin.html thermostatting. It is also part of the
+beta term in the exponential factor that determines how much boost is
+achieved as a function of the bias potential. See the discussion of
+the {Btarget} argument below.
+
+As discussed above, the {Dcut} argument is the distance required
+between two locally maxstrain bonds for them to both be selected as
+biased bonds on the same timestep. Computationally, the larger {Dcut}
+is, the more work (computation and communication) must be done each
+timestep within the LHD algorithm. And the fewer bonds can be
+simultaneously biased, which may mean the specified {Btarget} time
+acceleration cannot be achieved.
+
+Physically {Dcut} should be a long enough distance that biasing two
+pairs of atoms that close together will not influence the dynamics of
+each pair. E.g. something like 2x the cutoff of the interatomic
+potential. In practice a {Dcut} value of ~10 Angstroms seems to work
+well for many solid-state systems.
+
+NOTE: You must also insure that ghost atom communication is performed
+for a distance of at least {Dcut} + {cutevent} where {cutevent} = the
+distance one or more atoms move (between quenched states) to be
+considered an "event". It is an argument to the "compute
+event/displace" command used to detect events. By default the ghost
+communication distance is set by the pair_style cutoff, which will
+typically be < {Dcut}. The "comm_modify cutoff"_comm_modify.html
+command can be used to set the ghost cutoff explicitly, e.g.
+
+comm_modify cutoff 12.0 :pre
+
+This fix does not know the {cutevent} parameter, but uses half the
+bond length as an estimate to warn if the ghost cutoff is not long
+enough.
+
+As described above the {alpha} argument is a pre-factor in the
+boostostat update equation for each bond's Cij prefactor. {Alpha} is
+specified in time units, similar to other thermostat or barostat
+damping parameters. It is roughly the physical time it will take the
+boostostat to adjust a Cij value from a too high (or too low) value to
+a correct one. An {alpha} setting of a few ps is typically good for
+solid-state systems. Note that the {alpha} argument here is the
+inverse of the alpha parameter discussed in
+"(Voter2013)"_#Voter2013lhd.
+
+The {Btarget} argument is the desired time boost factor (a value > 1)
+that all the atoms in the system will experience. The elapsed time
+t_hyper for an LHD simulation running for {N} timesteps is simply
+
+t_hyper = Btarget * N*dt :pre
+
+where dt is the timestep size defined by the "timestep"_timestep.html
+command. The effective time acceleration due to LHD is thus t_hyper /
+N*dt = Btarget, where N*dt is elapsed time for a normal MD run
+of N timesteps.
+
+You cannot choose an arbitrarily large setting for {Btarget}. The
+maximum value you should choose is
+
+Btarget = exp(beta * Vsmall) :pre
+
+where Vsmall is the smallest event barrier height in your system, beta
+= 1/kTequil, and {Tequil} is the specified temperature of the system
+(both by this fix and the Langevin thermostat).
+
+Note that if {Btarget} is set smaller than this, the LHD simulation
+will run correctly. There will just be fewer events because the hyper
+time (t_hyper equation above) will be shorter.
+
+NOTE: If you have no physical intuition as to the smallest barrier
+height in your system, a reasonable strategy to determine the largest
+{Btarget} you can use for an LHD model, is to run a sequence of
+simulations with smaller and smaller {Btarget} values, until the event
+rate does not change.
+
+:line
+
+[Restart, fix_modify, output, run start/stop, minimize info:]
+
+No information about this fix is written to "binary restart
+files"_restart.html.
+
+The "fix_modify"_fix_modify.html {energy} option is supported by this
+fix to add the energy of the bias potential to the the system's
+potential energy as part of "thermodynamic output"_thermo_style.html.
+
+This fix computes a global scalar and global vector of length 23,
+which can be accessed by various "output
+commands"_Howto_output.html. The scalar is the magnitude of
+the bias potential (energy units) applied on the current timestep,
+summed over all biased bonds. The vector stores the following
+quantities:
+
+1 = # of biased bonds on this step
+2 = max strain Eij of any bond on this step (unitless)
+3 = average bias potential for all biased bonds on this step (energy units)
+4 = average # of bonds/atom on this step
+5 = average neighbor bonds/bond on this step within {Dcut} :ul
+
+6 = fraction of steps and bonds with no bias during this run
+7 = max drift distance of any atom during this run (distance units)
+8 = max bond length during this run (distance units)
+9 = average # of biased bonds/step during this run
+10 = average bias potential for all biased bonds during this run (energy units)
+11 = max bias potential for any biased bond during this run (energy units)
+12 = min bias potential for any biased bond during this run (energy units)
+13 = max distance from my sub-box of any ghost atom with maxstrain < qfactor during this run (distance units)
+14 = max distance outside my box of any ghost atom with any maxstrain during this run (distance units)
+15 = count of ghost neighbor atoms not found on reneighbor steps during this run
+16 = count of lost bond partners during this run
+17 = average bias coeff for lost bond partners during this run
+18 = count of bias overlaps found during this run
+19 = count of non-matching bias coefficients found during this run :ul
+
+20 = cummulative hyper time since fix created (time units)
+21 = cummulative count of event timesteps since fix created
+22 = cummulative count of atoms in events since fix created
+23 = cummulative # of new bonds since fix created :ul
+
+The first quantities (1-5) are for the current timestep. Quantities
+6-19 are for the current hyper run. They are reset each time a new
+hyper run is performed. Quantities 20-23 are cummulative across
+multiple runs (since the fix was defined in the input script).
+
+For value 6, the numerator is a count of all biased bonds on every
+timestep whose bias energy = 0.0 due to Eij >= {qfactor}. The
+denominator is the count of all biased bonds on all timesteps.
+
+For value 7, drift is the distance an atom moves between timesteps
+when the bond list is reset, i.e. between events. Atoms involved in
+an event will typically move the greatest distance since others are
+typically oscillating around their lattice site.
+
+For values 13 and 14, the maxstrain of a ghost atom is the maxstrain
+of any bond it is part of, and it is checked for ghost atoms within
+the bond neighbor cutoff.
+
+Values 15-19 are mostly useful for debugging and diagnositc purposes.
+
+For values 15-17, it is possible that a ghost atom owned by another
+processor will move far enough (e.g. as part of an event-in-progress)
+that it will no longer be within the communication cutoff distance for
+acquiring ghost atoms. Likewise it may be a ghost atom bond partner
+that cannot be found because it has moved too far. These values count
+those occurrences. Because they typically involve atoms that are part
+of events, they do not usually indicate bad dynamics. Value 16 is the
+average bias coefficient for bonds where a partner atom was lost.
+
+For value 18, no two bonds should be biased if they are within a
+{Dcut} distance of each other. This value should be zero, indicating
+that no pair of bonds "overlap", meaning they are closer than {Dcut}
+from each other.
+
+For value 19, the same bias coefficient is stored by both atoms in an
+IJ bond. This value should be zero, indicating that for all bonds,
+each atom in the bond stores the a bias coefficient with the same
+value.
+
+Value 20 is simply the specified {boost} factor times the number of
+timestep times the timestep size.
+
+For value 21, events are checked for by the "hyper"_hyper.html command
+once every {Nevent} timesteps. This value is the count of those
+timesteps on which one (or more) events was detected. It is NOT the
+number of distinct events, since more than one event may occur in the
+same {Nevent} time window.
+
+For value 22, each time the "hyper"_hyper.html command checks for an
+event, it invokes a compute to flag zero or more atoms as
+participating in one or more events. E.g. atoms that have displaced
+more than some distance from the previous quench state. Value 22 is
+the cummulative count of the number of atoms participating in any of
+the events that were found.
+
+Value 23 tallies the number of new bonds created by the bond reset
+operation. Bonds between a specific I,J pair of atoms may persist for
+the entire hyperdynamics simulation if neither I or J are involved in
+an event.
+
+The scalar and vector values calculated by this fix are all
+"intensive".
+
+No parameter of this fix can be used with the {start/stop} keywords of
+the "run"_run.html command. This fix is not invoked during "energy
+minimization"_minimize.html.
+
+[Restrictions:]
+
+This fix is part of the REPLICA package. It is only enabled if LAMMPS
+was built with that package. See the "Build package"_Build_package.html
+doc page for more info.
+
+[Related commands:]
+
+"hyper"_hyper.html, "fix hyper/global"_fix_hyper_global.html
+
+[Default:] None
+
+:line
+
+:link(Voter2013lhd)
+[(Voter2013)] S. Y. Kim, D. Perez, A. F. Voter, J Chem Phys, 139,
+144110 (2013).
+
+:link(Mironlhd)
+[(Miron)] R. A. Miron and K. A. Fichthorn, J Chem Phys, 119, 6210 (2003).
diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt
index 36ccd4f1675f5aca87ecd09b0e3cf68d44746693..eb52583dce95e217be8c397a261c8620757590a6 100644
--- a/doc/src/fixes.txt
+++ b/doc/src/fixes.txt
@@ -57,6 +57,8 @@ Fixes :h1
fix_grem
fix_halt
fix_heat
+ fix_hyper_global
+ fix_hyper_local
fix_imd
fix_indent
fix_ipi
diff --git a/doc/src/hyper.txt b/doc/src/hyper.txt
new file mode 100644
index 0000000000000000000000000000000000000000..0ea4ac781b8138b74ee3cded25994307c26a30a8
--- /dev/null
+++ b/doc/src/hyper.txt
@@ -0,0 +1,192 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+hyper command :h3
+
+[Syntax:]
+
+hyper N Nevent fix-ID compute-ID keyword values ... :pre
+
+N = # of timesteps to run :ulb,l
+Nevent = check for events every this many steps :l
+fix-ID = ID of a fix that applies a global or local bias potential, can be NULL :l
+compute-ID = ID of a compute that identifies when an event has occurred :l
+zero or more keyword/value pairs may be appended :l
+keyword = {min} or {dump} or {rebond} :l
+ {min} values = etol ftol maxiter maxeval
+ etol = stopping tolerance for energy, used in quenching
+ ftol = stopping tolerance for force, used in quenching
+ maxiter = max iterations of minimize, used in quenching
+ maxeval = max number of force/energy evaluations, used in quenching
+ {dump} value = dump-ID
+ dump-ID = ID of dump to trigger whenever an event takes place
+ {rebond} value = Nrebond
+ Nrebond = frequency at which to reset bonds, even if no event has occurred
+ :pre
+:ule
+
+[Examples:]
+
+compute event all event/displace 1.0
+fix HG mobile hyper/global 3.0 0.3 0.4 800.0
+hyper 5000 100 HG event min 1.0e-6 1.0e-6 100 100 dump 1 dump 5 :pre
+
+[Description:]
+
+Run a bond-boost hyperdynamics (HD) simulation where time is
+accelerated by application of a bias potential to one or more pairs of
+nearby atoms in the system. This command can be used to run both
+global and local hyperdyamics. In global HD a single bond within the
+system is biased on each timestep. In local HD multiple bonds
+(separated by a sufficient distance) can be biased simultaneously at
+each timestep. In the bond-boost hyperdynamics context, a "bond" is
+not a covalent bond between a pair of atoms in a molecule. Rather it
+is simply a pair of nearby atoms as discussed below.
+
+Both global and local HD are described in "(Voter2013)"_#Voter2013 by
+Art Voter and collaborators. Similar to parallel replica dynamics
+(PRD), global and local HD are methods for performing accelerated
+dynamics that are suitable for infrequent-event systems that obey
+first-order kinetics. A good overview of accelerated dynamics methods
+for such systems in given in "(Voter2002)"_#Voter2002hd from the same
+group. To quote from the review paper: "The dynamical evolution is
+characterized by vibrational excursions within a potential basin,
+punctuated by occasional transitions between basins." The transition
+probability is characterized by p(t) = k*exp(-kt) where k is the rate
+constant. Running multiple replicas gives an effective enhancement in
+the timescale spanned by the multiple simulations, while waiting for
+an event to occur.
+
+Both HD and PRD produce a time-accurate trajectory that effectively
+extends the timescale over which a system can be simulated, but they
+do it differently. HD uses a single replica of the system and
+accelerates time by biasing the interaction potential in a manner such
+that each timestep is effectively longer. PRD creates Nr replicas of
+the system and runs dynamics on each independently with a normal
+unbiased potential until an event occurs in one of the replicas. The
+time between events is reduced by a factor of Nr replicas. For both
+methods, per CPU second, more physical time elapses and more events
+occur. See the "prd"_prd.html doc page for more info about PRD.
+
+An HD run has several stages, which are repeated each time an event
+occurs, as explained below. The logic for an HD run is as follows:
+
+quench
+create initial list of bonds :pre
+
+while (time remains):
+ run dynamics for Nevent steps
+ quench
+ check for an event
+ if event occurred: reset list of bonds
+ restore pre-quench state :pre
+
+The list of bonds is the list of atom pairs of atoms that are within a
+short cutoff distance of each other after the system energy is
+minimized (quenched). This list is created and reset by a "fix
+hyper/global"_fix_hyper_global.html or "fix
+hyper/local"_fix_hyper_local.html command specified as {fix-ID}. At
+every dynamics timestep, the same fix selects one of more bonds to
+apply a bias potential to.
+
+IMPORTANT NOTE: The style of fix associated with the specified
+{fix-ID} determines whether you are running the global versus local
+hyperdynamics algorithm.
+
+Dynamics (with the bias potential) is run continuously, stopping every
+{Nevent} steps to check if a transition event has occurred. The
+specified {N} for total steps must be a multiple of {Nevent}. check
+is performed by quenching the system and comparing the resulting atom
+coordinates to the coordinates from the previous basin.
+
+A quench is an energy minimization and is performed by whichever
+algorithm has been defined by the "min_style"_min_style.html command.
+Minimization parameters may be set via the
+"min_modify"_min_modify.html command and by the {min} keyword of the
+hyper command. The latter are the settings that would be used with
+the "minimize"_minimize.html command. Note that typically, you do not
+need to perform a highly-converged minimization to detect a transition
+event, though you may need to in order to prevent a set of atoms in
+the system from relaxing to a saddle point.
+
+The event check is performed by a compute with the specified
+{compute-ID}. Currently there is only one compute that works with the
+hyper command, which is the "compute
+event/displace"_compute_event_displace.html command. Other
+event-checking computes may be added. "Compute
+event/displace"_compute_event_displace.html checks whether any atom in
+the compute group has moved further than a specified threshold
+distance. If so, an event has occurred.
+
+If this happens, the list of bonds is reset, since some bond pairs
+are likely now too far apart, and new pairs are likely close enough
+to be considered a bond. The pre-quenched state of the
+system (coordinates and velocities) is restored, and dynamics continue.
+
+At the end of the hyper run, a variety of statistics are output to the
+screen and logfile. These include info relevant to both global and
+local hyperdynamics, such as the number of events and the elapsed
+hyper time (acclerated time), And it includes info specific to one or
+the other, depending on which style of fix was specified by {fix-ID}.
+
+:line
+
+The optional keywords operate as follows.
+
+As explained above, the {min} keyword can be used to specify
+parameters for the quench. Their meaning is the same
+as for the "minimize"_minimize.html command
+
+The {dump} keyword can be used to trigger a specific dump command with
+the specified {dump-ID} to output a snapshot each time an event is
+detected. It can be specified multiple times with different {dump-ID}
+values, as in the example above. These snapshots will be for the
+quenched state of the system on a timestep that is a multiple of
+{Nevent}, i.e. a timestep after the event has occurred. Note that any
+dump command in the input script will also output snapshots at
+whatever timestep interval it defines via its {N} argument; see the
+"dump"_dump.html command for details. This means if you only want a
+particular dump to output snapshots when events are detected, you
+should specify its {N} as a value larger than the length of the
+hyperdynamics run.
+
+As in the code logic above, the bond list is normally only reset when
+an event occurs. The {rebond} keyword will force a reset of the bond
+list every {Nrebond} steps, even if an event has not occurred.
+{Nrebond} must be a multiple of {Nevent}. This can be useful to check
+if more frequent resets alter event statistics, perhaps because the
+parameters chosen for defining what is a bond and what is an event are
+producing bad dynamics in the presence of the bias potential.
+
+:line
+
+[Restrictions:]
+
+This command can only be used if LAMMPS was built with the REPLICA
+package. See the "Build package"_Build_package.html doc
+page for more info.
+
+[Related commands:]
+
+"fix hyper/global"_fix_hyper_global.html, "fix
+hyper/local"_fix_hyper_local.html, "compute
+event/displace"_compute_event_displace.html, "prd"_prd.html
+
+[Default:]
+
+The option defaults are min = 0.1 0.1 40 50 and time = steps.
+
+:line
+
+:link(Voter2013)
+[(Voter2013)] S. Y. Kim, D. Perez, A. F. Voter, J Chem Phys, 139,
+144110 (2013).
+
+:link(Voter2002hd)
+[(Voter2002)] Voter, Montalenti, Germann, Annual Review of Materials
+Research 32, 321 (2002).
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 419789b2a29fcaf0a6d3c3df2f1855b40c94d13a..3ec314e09e30e71da020a7b717c1a8cf3091a259 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -160,6 +160,7 @@ dump_cfg_uef.html
echo.html
group.html
group2ndx.html
+hyper.html
if.html
include.html
info.html
@@ -277,6 +278,8 @@ fix_gravity.html
fix_grem.html
fix_halt.html
fix_heat.html
+fix_hyper_global.html
+fix_hyper_local.html
fix_imd.html
fix_indent.html
fix_ipi.html
diff --git a/doc/src/prd.txt b/doc/src/prd.txt
index f71f285336ff716db8af3da6f05b232932629ae2..e1d6fc1b4ef83b727e1c6941b9ecd7cf1e8cd0fb 100644
--- a/doc/src/prd.txt
+++ b/doc/src/prd.txt
@@ -48,11 +48,12 @@ replicas of a system. One or more replicas can be used. The total
number of steps {N} to run can be interpreted in one of two ways; see
discussion of the {time} keyword below.
-PRD is described in "this paper"_#Voter1998 by Art Voter. It is a method
-for performing accelerated dynamics that is suitable for
-infrequent-event systems that obey first-order kinetics. A good
-overview of accelerated dynamics methods for such systems in given in
-"this review paper"_#Voter2002prd from the same group. To quote from the
+PRD is described in "(Voter1998)"_#Voter1998 by Art Voter. Similar to
+global or local hyperdynamics (HD), PRD is a method for performing
+accelerated dynamics that is suitable for infrequent-event systems
+that obey first-order kinetics. A good overview of accelerated
+dynamics methods for such systems in given in this review paper
+"(Voter2002)"_#Voter2002prd from Art's group. To quote from the
paper: "The dynamical evolution is characterized by vibrational
excursions within a potential basin, punctuated by occasional
transitions between basins." The transition probability is
@@ -61,15 +62,26 @@ Running multiple replicas gives an effective enhancement in the
timescale spanned by the multiple simulations, while waiting for an
event to occur.
-Each replica runs on a partition of one or more processors. Processor
-partitions are defined at run-time using the "-partition command-line
-switch"_Run_options.html. Note that if you have MPI installed, you
-can run a multi-replica simulation with more replicas (partitions)
-than you have physical processors, e.g you can run a 10-replica
-simulation on one or two processors. However for PRD, this makes
-little sense, since running a replica on virtual instead of physical
-processors,offers no effective parallel speed-up in searching for
-infrequent events. See the "Howto replica"_Howto_replica.html doc
+Both PRD and HD produce a time-accurate trajectory that effectively
+extends the timescale over which a system can be simulated, but they
+do it differently. PRD creates Nr replicas of the system and runs
+dynamics on each independently with a normal unbiased potential until
+an event occurs in one of the replicas. The time between events is
+reduced by a factor of Nr replicas. HD uses a single replica of the
+system and accelerates time by biasing the interaction potential in a
+manner such that each timestep is effectively longer. For both
+methods, per CPU second, more physical time elapses and more events
+occur. See the "hyper"_hyper.html doc page for more info about HD.
+
+In PRD, each replica runs on a partition of one or more processors.
+Processor partitions are defined at run-time using the "-partition
+command-line switch"_Run_options.html. Note that if you have MPI
+installed, you can run a multi-replica simulation with more replicas
+(partitions) than you have physical processors, e.g you can run a
+10-replica simulation on one or two processors. However for PRD, this
+makes little sense, since running a replica on virtual instead of
+physical processors,offers no effective parallel speed-up in searching
+for infrequent events. See the "Howto replica"_Howto_replica.html doc
page for further discussion.
When a PRD simulation is performed, it is assumed that each replica is
@@ -78,8 +90,8 @@ I.e. the simulation domain, the number of atoms, the interaction
potentials, etc should be the same for every replica.
A PRD run has several stages, which are repeated each time an "event"
-occurs in one of the replicas, as defined below. The logic for a PRD
-run is as follows:
+occurs in one of the replicas, as explained below. The logic for a
+PRD run is as follows:
while (time remains):
dephase for n_dephase*t_dephase steps
@@ -129,7 +141,8 @@ Minimization parameters may be set via the
PRD command. The latter are the settings that would be used with the
"minimize"_minimize.html command. Note that typically, you do not
need to perform a highly-converged minimization to detect a transition
-event.
+event, though you may need to in order to prevent a set of atoms in
+the system from relaxing to a saddle point.
The event check is performed by a compute with the specified
{compute-ID}. Currently there is only one compute that works with the
@@ -307,7 +320,7 @@ deposit"_fix_deposit.html.
"min_modify"_min_modify.html, "min_style"_min_style.html,
"run_style"_run_style.html, "minimize"_minimize.html,
"velocity"_velocity.html, "temper"_temper.html, "neb"_neb.html,
-"tad"_tad.html
+"tad"_tad.html, "hyper"_hyper.html
[Default:]
diff --git a/examples/README b/examples/README
index 3c9c299819db13b27f3152cc8496e9ed2f90aaa1..e03dacec82cb55282b34d72782e9a719471a440b 100644
--- a/examples/README
+++ b/examples/README
@@ -78,6 +78,7 @@ friction: frictional contact of spherical asperities between 2d surfaces
gcmc: Grand Canonical Monte Carlo (GCMC) via the fix gcmc command
granregion: use of fix wall/region/gran as boundary on granular particles
hugoniostat: Hugoniostat shock dynamics
+hyper: global and local hyperdynamics of diffusion on Pt surface
indent: spherical indenter into a 2d solid
kim: use of potentials in Knowledge Base for Interatomic Models (KIM)
latte: use of LATTE density-functional tight-binding quantum code
diff --git a/examples/hyper/adatoms.list.37K b/examples/hyper/adatoms.list.37K
new file mode 100644
index 0000000000000000000000000000000000000000..520570186c6a5174942bbec57670c18cd5c2689e
--- /dev/null
+++ b/examples/hyper/adatoms.list.37K
@@ -0,0 +1,184 @@
+create_atoms 1 single 27.5 9.5 4
+create_atoms 1 single 16 9 4
+create_atoms 1 single 10 12 4
+create_atoms 1 single 31 44 4
+create_atoms 1 single 13 17 4
+create_atoms 1 single 8.5 28.5 4
+create_atoms 1 single 23 26 4
+create_atoms 1 single 38 27 4
+create_atoms 1 single 37.5 4.5 4
+create_atoms 1 single 41.5 47.5 4
+create_atoms 1 single 20.5 37.5 4
+create_atoms 1 single 5 8 4
+create_atoms 1 single 2.5 16.5 4
+create_atoms 1 single 38.5 45.5 4
+create_atoms 1 single 9 0 4
+create_atoms 1 single 39 32 4
+create_atoms 1 single 45.5 11.5 4
+create_atoms 1 single 40 0 4
+create_atoms 1 single 44.5 2.5 4
+create_atoms 1 single 4.5 44.5 4
+create_atoms 1 single 24.5 13.5 4
+create_atoms 1 single 47.5 23.5 4
+create_atoms 1 single 1 20 4
+create_atoms 1 single 38.5 31.5 4
+create_atoms 1 single 12.5 12.5 4
+create_atoms 1 single 2 27 4
+create_atoms 1 single 21 5 4
+create_atoms 1 single 47 12 4
+create_atoms 1 single 32.5 46.5 4
+create_atoms 1 single 9.5 40.5 4
+create_atoms 1 single 8.5 2.5 4
+create_atoms 1 single 41.5 22.5 4
+create_atoms 1 single 29 11 4
+create_atoms 1 single 3.5 3.5 4
+create_atoms 1 single 5 21 4
+create_atoms 1 single 46.5 31.5 4
+create_atoms 1 single 35 46 4
+create_atoms 1 single 40.5 41.5 4
+create_atoms 1 single 10 22 4
+create_atoms 1 single 43.5 14.5 4
+create_atoms 1 single 42 42 4
+create_atoms 1 single 4 26 4
+create_atoms 1 single 19 34 4
+create_atoms 1 single 33 9 4
+create_atoms 1 single 0.5 45.5 4
+create_atoms 1 single 30.5 32.5 4
+create_atoms 1 single 25.5 5.5 4
+create_atoms 1 single 47.5 39.5 4
+create_atoms 1 single 15 13 4
+create_atoms 1 single 21 21 4
+create_atoms 1 single 14 28 4
+create_atoms 1 single 9 34 4
+create_atoms 1 single 7 38 4
+create_atoms 1 single 11 35 4
+create_atoms 1 single 20.5 45.5 4
+create_atoms 1 single 30.5 31.5 4
+create_atoms 1 single 32.5 2.5 4
+create_atoms 1 single 21.5 3.5 4
+create_atoms 1 single 23 12 4
+create_atoms 1 single 4.5 33.5 4
+create_atoms 1 single 46 43 4
+create_atoms 1 single 42.5 45.5 4
+create_atoms 1 single 4.5 10.5 4
+create_atoms 1 single 33.5 15.5 4
+create_atoms 1 single 24 5 4
+create_atoms 1 single 13 16 4
+create_atoms 1 single 16.5 23.5 4
+create_atoms 1 single 45.5 28.5 4
+create_atoms 1 single 44.5 5.5 4
+create_atoms 1 single 27.5 46.5 4
+create_atoms 1 single 44.5 12.5 4
+create_atoms 1 single 12 41 4
+create_atoms 1 single 6 4 4
+create_atoms 1 single 31.5 10.5 4
+create_atoms 1 single 1 44 4
+create_atoms 1 single 31 4 4
+create_atoms 1 single 21 33 4
+create_atoms 1 single 3 33 4
+create_atoms 1 single 15 10 4
+create_atoms 1 single 28.5 22.5 4
+create_atoms 1 single 43 1 4
+create_atoms 1 single 3.5 0.5 4
+create_atoms 1 single 41 37 4
+create_atoms 1 single 18.5 43.5 4
+create_atoms 1 single 17 27 4
+create_atoms 1 single 3 5 4
+create_atoms 1 single 18.5 23.5 4
+create_atoms 1 single 31.5 14.5 4
+create_atoms 1 single 41 31 4
+create_atoms 1 single 22 3 4
+create_atoms 1 single 14.5 40.5 4
+create_atoms 1 single 9 38 4
+create_atoms 1 single 36 42 4
+create_atoms 1 single 33 22 4
+create_atoms 1 single 15.5 47.5 4
+create_atoms 1 single 3 0 4
+create_atoms 1 single 25.5 27.5 4
+create_atoms 1 single 2.5 28.5 4
+create_atoms 1 single 29.5 28.5 4
+create_atoms 1 single 44.5 18.5 4
+create_atoms 1 single 26 40 4
+create_atoms 1 single 41 27 4
+create_atoms 1 single 39.5 5.5 4
+create_atoms 1 single 3 38 4
+create_atoms 1 single 35 29 4
+create_atoms 1 single 11 19 4
+create_atoms 1 single 18 1 4
+create_atoms 1 single 39.5 40.5 4
+create_atoms 1 single 46 17 4
+create_atoms 1 single 1.5 23.5 4
+create_atoms 1 single 28.5 23.5 4
+create_atoms 1 single 10 28 4
+create_atoms 1 single 19 47 4
+create_atoms 1 single 10.5 16.5 4
+create_atoms 1 single 38 45 4
+create_atoms 1 single 42.5 41.5 4
+create_atoms 1 single 47.5 42.5 4
+create_atoms 1 single 38 7 4
+create_atoms 1 single 10 44 4
+create_atoms 1 single 29.5 27.5 4
+create_atoms 1 single 45 30 4
+create_atoms 1 single 3 9 4
+create_atoms 1 single 8.5 35.5 4
+create_atoms 1 single 24 44 4
+create_atoms 1 single 47 4 4
+create_atoms 1 single 7.5 8.5 4
+create_atoms 1 single 32.5 41.5 4
+create_atoms 1 single 0.5 34.5 4
+create_atoms 1 single 11 8 4
+create_atoms 1 single 2 40 4
+create_atoms 1 single 25 24 4
+create_atoms 1 single 47.5 6.5 4
+create_atoms 1 single 39.5 28.5 4
+create_atoms 1 single 17 21 4
+create_atoms 1 single 32 43 4
+create_atoms 1 single 16.5 29.5 4
+create_atoms 1 single 34 34 4
+create_atoms 1 single 11.5 3.5 4
+create_atoms 1 single 39 22 4
+create_atoms 1 single 24.5 36.5 4
+create_atoms 1 single 33 31 4
+create_atoms 1 single 35.5 35.5 4
+create_atoms 1 single 14.5 34.5 4
+create_atoms 1 single 34 28 4
+create_atoms 1 single 37 41 4
+create_atoms 1 single 33 46 4
+create_atoms 1 single 27.5 28.5 4
+create_atoms 1 single 40.5 22.5 4
+create_atoms 1 single 27.5 1.5 4
+create_atoms 1 single 12 2 4
+create_atoms 1 single 36 43 4
+create_atoms 1 single 28.5 9.5 4
+create_atoms 1 single 20.5 25.5 4
+create_atoms 1 single 3 3 4
+create_atoms 1 single 38 33 4
+create_atoms 1 single 3 20 4
+create_atoms 1 single 35 11 4
+create_atoms 1 single 5 25 4
+create_atoms 1 single 36.5 6.5 4
+create_atoms 1 single 19.5 24.5 4
+create_atoms 1 single 27 41 4
+create_atoms 1 single 39.5 11.5 4
+create_atoms 1 single 21.5 2.5 4
+create_atoms 1 single 46.5 15.5 4
+create_atoms 1 single 13 24 4
+create_atoms 1 single 11 37 4
+create_atoms 1 single 11.5 31.5 4
+create_atoms 1 single 47 0 4
+create_atoms 1 single 25.5 17.5 4
+create_atoms 1 single 32 11 4
+create_atoms 1 single 8 17 4
+create_atoms 1 single 27.5 12.5 4
+create_atoms 1 single 25 7 4
+create_atoms 1 single 25.5 37.5 4
+create_atoms 1 single 12 15 4
+create_atoms 1 single 1 7 4
+create_atoms 1 single 18.5 47.5 4
+create_atoms 1 single 5 38 4
+create_atoms 1 single 42 19 4
+create_atoms 1 single 30.5 7.5 4
+create_atoms 1 single 42.5 7.5 4
+create_atoms 1 single 26.5 18.5 4
+create_atoms 1 single 18.5 1.5 4
+create_atoms 1 single 41.5 10.5 4
diff --git a/examples/hyper/global.10Oct18.000000.jpg b/examples/hyper/global.10Oct18.000000.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..b462983f6a950954a8606f3cf4dfdbcc0ca6ff96
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diff --git a/examples/hyper/global.10Oct18.003000.jpg b/examples/hyper/global.10Oct18.003000.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..ef28d78d78a6bfa8e46804ed1a0d4634a7866ea6
Binary files /dev/null and b/examples/hyper/global.10Oct18.003000.jpg differ
diff --git a/examples/hyper/global.10Oct18.038000.jpg b/examples/hyper/global.10Oct18.038000.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..444531312b457e21250706e9564de38a3bfde4b2
Binary files /dev/null and b/examples/hyper/global.10Oct18.038000.jpg differ
diff --git a/examples/hyper/global.10Oct18.059000.jpg b/examples/hyper/global.10Oct18.059000.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..b77a9e3454a3de55e2d4f69843fbd1518082d9ab
Binary files /dev/null and b/examples/hyper/global.10Oct18.059000.jpg differ
diff --git a/examples/hyper/in.hyper.global b/examples/hyper/in.hyper.global
new file mode 100644
index 0000000000000000000000000000000000000000..22b3b4251b56b6509b3bff59247840c9664129ee
--- /dev/null
+++ b/examples/hyper/in.hyper.global
@@ -0,0 +1,95 @@
+# 3d EAM surface for global HD
+
+# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92
+# hop event on (100) surface is same distance
+# exchange event is 2 atoms moving same distance
+
+variable Tequil index 500.0
+variable Vmax index 0.5
+variable qfactor index 0.3
+variable cutbond index 3.2
+variable cutevent index 1.1
+variable steps index 100000
+variable nevent index 1000
+variable zoom index 1.8
+
+units metal
+atom_style atomic
+atom_modify map array
+boundary p p p
+
+lattice fcc 3.92
+region box block 0 6 0 6 0 4
+create_box 3 box
+create_atoms 1 box
+
+mass * 1.0
+
+change_box all z final -0.1 5.0 boundary p p f
+create_atoms 2 single 3.5 3.5 4
+
+# define frozen substrate and mobile atoms
+
+group adatom type 2
+region base block INF INF INF INF 0 1.8
+set region base type 3
+group base type 3
+group mobile type 1 2
+
+# pair style
+
+pair_style eam/alloy
+pair_coeff * * ptvoterlammps.eam Pt Pt Pt
+
+neighbor 0.5 bin
+neigh_modify every 1 delay 5 check yes
+
+fix 1 mobile nve
+fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 858872873 zero yes
+
+timestep 0.005
+
+compute tmobile mobile temp
+
+thermo 100
+thermo_modify temp tmobile
+
+# thermal equilibration
+
+run 1000
+reset_timestep 0
+
+# pin base so will not move during quenches
+
+fix freeze base setforce 0.0 0.0 0.0
+
+# event detection
+
+compute event all event/displace ${cutevent}
+
+# hyper/global
+
+fix HG mobile hyper/global ${cutbond} ${qfactor} ${Vmax} ${Tequil}
+
+# thermo output
+
+thermo_style custom step temp pe f_HG f_HG[*]
+
+thermo_modify lost ignore
+thermo_modify temp tmobile
+
+thermo ${nevent}
+
+# dump output options
+
+region substrate block INF INF INF INF 1.8 3.8
+region adatoms block INF INF INF INF 3.8 INF
+variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
+
+dump 1 all image 1000000 global.*.jpg v_acolor type &
+ zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
+dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
+
+# run
+
+hyper ${steps} ${nevent} HG event min 1.0e-6 1.0e-6 100 100 dump 1
diff --git a/examples/hyper/in.hyper.local b/examples/hyper/in.hyper.local
new file mode 100644
index 0000000000000000000000000000000000000000..ef8ed4d042a5a1516fae9a2d70f8bdc590005473
--- /dev/null
+++ b/examples/hyper/in.hyper.local
@@ -0,0 +1,112 @@
+# 3d EAM surface for local HD
+
+# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92
+# hop event on (100) surface is same distance
+# exchange event is 2 atoms moving same distance
+
+variable Tequil index 400.0
+variable Vmax index 0.4
+variable qfactor index 0.3
+variable cutbond index 3.2
+variable Dcut index 10.0
+variable cutevent index 1.1
+variable alpha index 200.0
+variable boost index 4000.0
+variable ghostcut index 12.0
+variable steps index 1500
+variable nevent index 100
+variable nx index 8
+variable ny index 8
+variable zoom index 1.8
+variable seed index 826626413
+variable tol index 1.0e-15
+variable add index 37K
+
+units metal
+atom_style atomic
+atom_modify map array
+boundary p p p
+comm_modify cutoff ${ghostcut}
+
+lattice fcc 3.92
+region box block 0 6 0 6 0 4
+create_box 2 box
+create_atoms 1 box
+
+mass * 1.0
+
+change_box all z final -0.1 5.0 boundary p p f
+
+# replicate in xy
+
+replicate ${nx} ${ny} 1
+
+# add adatoms
+
+include adatoms.list.${add}
+
+# define frozen substrate and mobile atoms
+
+region base block INF INF INF INF 0 1.8
+set region base type 2
+group base type 2
+group mobile type 1
+
+# pair style
+
+pair_style eam/alloy
+pair_coeff * * ptvoterlammps.eam Pt Pt
+
+neighbor 0.5 bin
+neigh_modify every 1 delay 5 check yes
+
+fix 1 mobile nve
+fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes
+
+timestep 0.005
+
+compute tmobile mobile temp
+
+thermo 100
+thermo_modify temp tmobile
+
+# thermal equilibration
+
+run 1000
+reset_timestep 0
+
+# pin base so will not move during quenches
+
+fix freeze base setforce 0.0 0.0 0.0
+
+# event detection
+
+compute event all event/displace ${cutevent}
+
+# hyper/local
+
+fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} &
+ ${Dcut} ${alpha} ${boost}
+
+# thermo output
+
+thermo_style custom step temp pe f_HL f_HL[*]
+
+thermo_modify lost ignore
+thermo_modify temp tmobile
+
+thermo ${nevent}
+
+# dump
+
+region substrate block INF INF INF INF 1.8 3.8
+region adatoms block INF INF INF INF 3.8 INF
+variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
+
+dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 &
+ zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
+dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
+
+# run
+
+hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
diff --git a/examples/hyper/local.10Oct18.000000.jpg b/examples/hyper/local.10Oct18.000000.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..ef0ec0cd59adaf184019cafa7fa00746be5828fb
Binary files /dev/null and b/examples/hyper/local.10Oct18.000000.jpg differ
diff --git a/examples/hyper/local.10Oct18.000700.jpg b/examples/hyper/local.10Oct18.000700.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..e1e61dd6aa242cff2f12d7f2517c630f62631ccf
Binary files /dev/null and b/examples/hyper/local.10Oct18.000700.jpg differ
diff --git a/examples/hyper/local.10Oct18.000800.jpg b/examples/hyper/local.10Oct18.000800.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..a1e2fbc66a0ac986543bdedbaed05b9afd748091
Binary files /dev/null and b/examples/hyper/local.10Oct18.000800.jpg differ
diff --git a/examples/hyper/local.10Oct18.001100.jpg b/examples/hyper/local.10Oct18.001100.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..dea7fd4eafd214fc055036e6e6f3e80a60189059
Binary files /dev/null and b/examples/hyper/local.10Oct18.001100.jpg differ
diff --git a/examples/hyper/log.10Oct18.hyper.global.g++.4 b/examples/hyper/log.10Oct18.hyper.global.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..de085415838b8c2822abd62abb4ceccff0e316ee
--- /dev/null
+++ b/examples/hyper/log.10Oct18.hyper.global.g++.4
@@ -0,0 +1,1243 @@
+LAMMPS (10 Oct 2018)
+# 3d EAM surface for global HD
+
+# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92
+# hop event on (100) surface is same distance
+# exchange event is 2 atoms moving same distance
+
+variable Tequil index 500.0
+variable Vmax index 0.5
+variable qfactor index 0.3
+variable cutbond index 3.2
+variable cutevent index 1.1
+variable steps index 100000
+variable nevent index 1000
+variable zoom index 1.8
+
+units metal
+atom_style atomic
+atom_modify map array
+boundary p p p
+
+lattice fcc 3.92
+Lattice spacing in x,y,z = 3.92 3.92 3.92
+region box block 0 6 0 6 0 4
+create_box 3 box
+Created orthogonal box = (0 0 0) to (23.52 23.52 15.68)
+ 2 by 2 by 1 MPI processor grid
+create_atoms 1 box
+Created 576 atoms
+ Time spent = 0.000782013 secs
+
+mass * 1.0
+
+change_box all z final -0.1 5.0 boundary p p f
+ orthogonal box = (0 0 -0.392) to (23.52 23.52 19.6)
+create_atoms 2 single 3.5 3.5 4
+Created 1 atoms
+ Time spent = 4.69685e-05 secs
+
+# define frozen substrate and mobile atoms
+
+group adatom type 2
+1 atoms in group adatom
+region base block INF INF INF INF 0 1.8
+set region base type 3
+ 288 settings made for type
+group base type 3
+288 atoms in group base
+group mobile type 1 2
+289 atoms in group mobile
+
+# pair style
+
+pair_style eam/alloy
+pair_coeff * * ptvoterlammps.eam Pt Pt Pt
+
+neighbor 0.5 bin
+neigh_modify every 1 delay 5 check yes
+
+fix 1 mobile nve
+fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 858872873 zero yes
+fix 2 mobile langevin 500.0 ${Tequil} 1.0 858872873 zero yes
+fix 2 mobile langevin 500.0 500.0 1.0 858872873 zero yes
+
+timestep 0.005
+
+compute tmobile mobile temp
+
+thermo 100
+thermo_modify temp tmobile
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:488)
+
+# thermal equilibration
+
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 6.07583
+ ghost atom cutoff = 6.07583
+ binsize = 3.03792, bins = 8 8 7
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair eam/alloy, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.327 | 3.327 | 3.327 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -3213.9136 0 -3213.9136 -51843.125
+ 100 211.06271 -3209.3285 0 -3201.4713 -27323.825
+ 200 320.80707 -3205.3715 0 -3193.4289 -39370.402
+ 300 393.66139 -3202.607 0 -3187.9522 -32163.403
+ 400 401.11987 -3200.2795 0 -3185.347 -35961.543
+ 500 472.27798 -3200.7267 0 -3183.1452 -33044.974
+ 600 485.16253 -3199.818 0 -3181.7569 -34242.615
+ 700 464.85129 -3199.865 0 -3182.56 -35327.179
+ 800 518.91236 -3199.4098 0 -3180.0923 -32088.2
+ 900 502.76061 -3199.3972 0 -3180.681 -36944.263
+ 1000 522.64479 -3200.0627 0 -3180.6063 -32801.856
+Loop time of 0.333434 on 4 procs for 1000 steps with 577 atoms
+
+Performance: 1295.607 ns/day, 0.019 hours/ns, 2999.091 timesteps/s
+99.5% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.25639 | 0.2636 | 0.2708 | 1.0 | 79.06
+Neigh | 0.017381 | 0.017991 | 0.018988 | 0.4 | 5.40
+Comm | 0.026086 | 0.034315 | 0.042505 | 3.2 | 10.29
+Output | 0.00022078 | 0.00023323 | 0.00026107 | 0.0 | 0.07
+Modify | 0.013295 | 0.013709 | 0.014107 | 0.2 | 4.11
+Other | | 0.003584 | | | 1.07
+
+Nlocal: 144.25 ave 149 max 139 min
+Histogram: 1 0 0 1 0 0 0 0 1 1
+Nghost: 530.5 ave 536 max 526 min
+Histogram: 1 1 0 0 0 0 0 1 0 1
+Neighs: 3471.75 ave 3626 max 3292 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+
+Total # of neighbors = 13887
+Ave neighs/atom = 24.0676
+Neighbor list builds = 88
+Dangerous builds = 0
+reset_timestep 0
+
+# pin base so will not move during quenches
+
+fix freeze base setforce 0.0 0.0 0.0
+
+# event detection
+
+compute event all event/displace ${cutevent}
+compute event all event/displace 1.1
+
+# hyper/global
+
+fix HG mobile hyper/global ${cutbond} ${qfactor} ${Vmax} ${Tequil}
+fix HG mobile hyper/global 3.2 ${qfactor} ${Vmax} ${Tequil}
+fix HG mobile hyper/global 3.2 0.3 ${Vmax} ${Tequil}
+fix HG mobile hyper/global 3.2 0.3 0.5 ${Tequil}
+fix HG mobile hyper/global 3.2 0.3 0.5 500.0
+
+# thermo output
+
+thermo_style custom step temp pe f_HG f_HG[*]
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705)
+
+thermo_modify lost ignore
+thermo_modify temp tmobile
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:488)
+
+thermo ${nevent}
+thermo 1000
+
+# dump output options
+
+region substrate block INF INF INF INF 1.8 3.8
+region adatoms block INF INF INF INF 3.8 INF
+variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
+
+dump 1 all image 1000000 global.*.jpg v_acolor type zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
+dump 1 all image 1000000 global.*.jpg v_acolor type zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
+dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
+
+# run
+
+hyper ${steps} ${nevent} HG event min 1.0e-6 1.0e-6 100 100 dump 1
+hyper 100000 ${nevent} HG event min 1.0e-6 1.0e-6 100 100 dump 1
+hyper 100000 1000 HG event min 1.0e-6 1.0e-6 100 100 dump 1
+WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:133)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 6.07583
+ ghost atom cutoff = 6.07583
+ binsize = 3.03792, bins = 8 8 7
+ 2 neighbor lists, perpetual/occasional/extra = 1 1 0
+ (1) pair eam/alloy, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) fix hyper/global, occasional, copy from (1)
+ attributes: half, newton on
+ pair build: copy
+ stencil: none
+ bin: none
+Per MPI rank memory allocation (min/avg/max) = 6.015 | 6.015 | 6.015 Mbytes
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 0 522.64479 -3200.0627 0 0 0 0 0 0 0 0 0 0 0 0
+ 13 522.64479 -3217.9151 0 0 0 0 0 0 0 0 0 0 0 0
+Loop time of 0.0106812 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 0 522.64479 -3200.0627 0.39402008 9365.7631 0.13811729 429 426 6.0069324 0 0.36151295 3.1652084 0 0 0
+ 1000 512.35059 -3198.5556 0.32845525 2044.9347 0.17572153 257 259 6.0069324 0.137 0.77425934 3.8913771 5302.7599 0 0
+Loop time of 0.314234 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 1000 512.35059 -3198.5556 0.32845525 2044.9347 0.17572153 257 259 6.0069324 0.137 0.77425934 3.8913771 5302.7599 0 0
+ 1014 512.35059 -3217.9161 0.32845525 2044.9347 0.17572153 257 259 6.0069324 0.13510848 0.77425934 3.8913771 5302.7599 0 0
+Loop time of 0.0071606 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 1000 512.35059 -3198.5556 0.32845525 2044.9347 0.17572153 257 259 6.0069324 0.137 0.77425934 3.8913771 5302.7599 0 0
+ 2000 502.60215 -3197.7892 0.01351505 1.3684394 0.29591771 116 127 6.0069324 0.103 0.77425934 3.8913771 11603.458 0 0
+Loop time of 0.33185 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 2000 502.60215 -3197.7892 0.01351505 1.3684394 0.29591771 116 127 6.0069324 0.103 0.77425934 3.8913771 11603.458 0 0
+ 2015 502.60215 -3217.9155 0.01351505 1.3684394 0.29591771 116 127 6.0069324 0.10223325 0.77425934 3.8913771 11603.458 0 0
+Loop time of 0.00889879 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 2000 502.60215 -3197.7892 0.01351505 1.3684394 0.29591771 116 127 6.0069324 0.103 0.77425934 3.8913771 11603.458 0 0
+ 3000 481.01481 -3199.1324 0 1 1.0289113 542 544 6.0069324 0.212 2.8308749 5.5814852 12488.613 0 0
+Loop time of 0.334598 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 3000 481.01481 -3199.1324 0 1 1.0289113 542 544 6.0069324 0.212 2.8308749 5.5814852 12488.613 0 0
+ 3014 481.01481 -3217.916 0 1 1.0289113 542 544 6.0069324 0.21101526 2.8308749 5.5814852 12488.613 0 0
+Loop time of 0.0103227 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 3000 481.01481 -3199.1324 0.25134819 341.56656 0.21155927 277 539 6.0069324 0.212 2.8308749 5.5814852 12488.613 1 2
+ 4000 474.51721 -3197.9082 0.26384891 456.53799 0.20617274 361 83 6.0069324 0.18325 2.8308749 5.5814852 22776.39 1 2
+Loop time of 0.302547 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 4000 474.51721 -3197.9082 0.26384891 456.53799 0.20617274 361 83 6.0069324 0.18325 2.8308749 5.5814852 22776.39 1 2
+ 4014 474.51721 -3217.9172 0.26384891 456.53799 0.20617274 361 83 6.0069324 0.18261086 2.8308749 5.5814852 22776.39 1 2
+Loop time of 0.00868511 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 4000 474.51721 -3197.9082 0.26384891 456.53799 0.20617274 361 83 6.0069324 0.18325 2.8308749 5.5814852 22776.39 1 2
+ 5000 478.08772 -3199.6792 0.043886568 2.7692147 0.2865317 275 577 6.0069324 0.1586 2.8308749 5.5814852 35085.309 1 2
+Loop time of 0.300419 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 5000 478.08772 -3199.6792 0.043886568 2.7692147 0.2865317 275 577 6.0069324 0.1586 2.8308749 5.5814852 35085.309 1 2
+ 5015 478.08772 -3217.9131 0.043886568 2.7692147 0.2865317 275 577 6.0069324 0.15812562 2.8308749 5.5814852 35085.309 1 2
+Loop time of 0.00705171 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 5000 478.08772 -3199.6792 0.043886568 2.7692147 0.2865317 275 577 6.0069324 0.1586 2.8308749 5.5814852 35085.309 1 2
+ 6000 458.77612 -3197.8588 0.27710376 620.98321 0.20030308 511 546 6.0069324 0.171 2.8308749 5.5814852 38747.284 1 2
+Loop time of 0.287999 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 6000 458.77612 -3197.8588 0.27710376 620.98321 0.20030308 511 546 6.0069324 0.171 2.8308749 5.5814852 38747.284 1 2
+ 6015 458.77612 -3217.9165 0.27710376 620.98321 0.20030308 511 546 6.0069324 0.17057357 2.8308749 5.5814852 38747.284 1 2
+Loop time of 0.00888014 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 6000 458.77612 -3197.8588 0.27710376 620.98321 0.20030308 511 546 6.0069324 0.171 2.8308749 5.5814852 38747.284 1 2
+ 7000 476.88452 -3198.3269 0.0828164 6.8352063 0.27403111 264 275 6.0069324 0.17714286 2.8308749 5.5814852 45612.389 1 2
+Loop time of 0.29168 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 7000 476.88452 -3198.3269 0.0828164 6.8352063 0.27403111 264 275 6.0069324 0.17714286 2.8308749 5.5814852 45612.389 1 2
+ 7015 476.88452 -3217.9146 0.0828164 6.8352063 0.27403111 264 275 6.0069324 0.17676408 2.8308749 5.5814852 45612.389 1 2
+Loop time of 0.00871038 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 7000 476.88452 -3198.3269 0.0828164 6.8352063 0.27403111 264 275 6.0069324 0.17714286 2.8308749 5.5814852 45612.389 1 2
+ 8000 521.60584 -3199.0138 0.22715857 194.82964 0.22161105 419 124 6.0069324 0.191875 2.8308749 5.5814852 46748.053 1 2
+Loop time of 0.284021 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 8000 521.60584 -3199.0138 0.22715857 194.82964 0.22161105 419 124 6.0069324 0.191875 2.8308749 5.5814852 46748.053 1 2
+ 8015 521.60584 -3217.9163 0.22715857 194.82964 0.22161105 419 124 6.0069324 0.19151591 2.8308749 5.5814852 46748.053 1 2
+Loop time of 0.00697637 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 8000 521.60584 -3199.0138 0.22715857 194.82964 0.22161105 419 124 6.0069324 0.191875 2.8308749 5.5814852 46748.053 1 2
+ 9000 496.87475 -3198.4928 0.13677449 23.912479 0.25569629 264 275 6.0069324 0.18388889 2.8308749 5.5814852 49596.596 1 2
+Loop time of 0.238759 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 9000 496.87475 -3198.4928 0.13677449 23.912479 0.25569629 264 275 6.0069324 0.18388889 2.8308749 5.5814852 49596.596 1 2
+ 9014 496.87475 -3217.9149 0.13677449 23.912479 0.25569629 264 275 6.0069324 0.18360328 2.8308749 5.5814852 49596.596 1 2
+Loop time of 0.00677681 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 9000 496.87475 -3198.4928 0.13677449 23.912479 0.25569629 264 275 6.0069324 0.18388889 2.8308749 5.5814852 49596.596 1 2
+ 10000 478.6826 -3199.6673 0.37406677 5894.1727 0.1505589 127 132 6.0069324 0.1982 2.8308749 5.5814852 54170.476 1 2
+Loop time of 0.23881 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 10000 478.6826 -3199.6673 0.37406677 5894.1727 0.1505589 127 132 6.0069324 0.1982 2.8308749 5.5814852 54170.476 1 2
+ 10013 478.6826 -3217.9144 0.37406677 5894.1727 0.1505589 127 132 6.0069324 0.19794267 2.8308749 5.5814852 54170.476 1 2
+Loop time of 0.00627023 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 10000 478.6826 -3199.6673 0.37406677 5894.1727 0.1505589 127 132 6.0069324 0.1982 2.8308749 5.5814852 54170.476 1 2
+ 11000 518.40222 -3199.3332 0.34753231 3183.9595 0.16566286 383 418 6.0069324 0.18809091 2.8308749 5.5814852 58304.709 1 2
+Loop time of 0.238288 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 11000 518.40222 -3199.3332 0.34753231 3183.9595 0.16566286 383 418 6.0069324 0.18809091 2.8308749 5.5814852 58304.709 1 2
+ 11013 518.40222 -3217.915 0.34753231 3183.9595 0.16566286 383 418 6.0069324 0.18786888 2.8308749 5.5814852 58304.709 1 2
+Loop time of 0.00599569 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 11000 518.40222 -3199.3332 0.34753231 3183.9595 0.16566286 383 418 6.0069324 0.18809091 2.8308749 5.5814852 58304.709 1 2
+ 12000 552.07348 -3197.6675 0.0063435549 1.1586177 0.29809086 144 143 6.0069324 0.18016667 2.8308749 5.5814852 66990.451 1 2
+Loop time of 0.23842 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 12000 552.07348 -3197.6675 0.0063435549 1.1586177 0.29809086 144 143 6.0069324 0.18016667 2.8308749 5.5814852 66990.451 1 2
+ 12013 552.07348 -3217.9165 0.0063435549 1.1586177 0.29809086 144 143 6.0069324 0.1799717 2.8308749 5.5814852 66990.451 1 2
+Loop time of 0.00602174 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 12000 552.07348 -3197.6675 0.0063435549 1.1586177 0.29809086 144 143 6.0069324 0.18016667 2.8308749 5.5814852 66990.451 1 2
+ 13000 471.13412 -3198.1314 0.30918747 1307.5821 0.18532743 116 123 6.0069324 0.17338462 2.8308749 5.5814852 74345.114 1 2
+Loop time of 0.237671 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 13000 471.13412 -3198.1314 0.30918747 1307.5821 0.18532743 116 123 6.0069324 0.17338462 2.8308749 5.5814852 74345.114 1 2
+ 13014 471.13412 -3217.9158 0.30918747 1307.5821 0.18532743 116 123 6.0069324 0.17319809 2.8308749 5.5814852 74345.114 1 2
+Loop time of 0.00647223 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 13000 471.13412 -3198.1314 0.30918747 1307.5821 0.18532743 116 123 6.0069324 0.17338462 2.8308749 5.5814852 74345.114 1 2
+ 14000 470.81692 -3198.8871 0.10763953 12.160669 0.26575343 275 577 6.0069324 0.18235714 2.8308749 5.5814852 76252.748 1 2
+Loop time of 0.238789 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 14000 470.81692 -3198.8871 0.10763953 12.160669 0.26575343 275 577 6.0069324 0.18235714 2.8308749 5.5814852 76252.748 1 2
+ 14015 470.81692 -3217.9147 0.10763953 12.160669 0.26575343 275 577 6.0069324 0.18216197 2.8308749 5.5814852 76252.748 1 2
+Loop time of 0.00651169 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 14000 470.81692 -3198.8871 0.10763953 12.160669 0.26575343 275 577 6.0069324 0.18235714 2.8308749 5.5814852 76252.748 1 2
+ 15000 473.2435 -3199.0907 0.20712247 122.37713 0.22960391 569 570 6.0069324 0.18553333 2.8308749 5.5814852 81659.641 1 2
+Loop time of 0.23755 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 15000 473.2435 -3199.0907 0.20712247 122.37713 0.22960391 569 570 6.0069324 0.18553333 2.8308749 5.5814852 81659.641 1 2
+ 15014 473.2435 -3217.9161 0.20712247 122.37713 0.22960391 569 570 6.0069324 0.18536033 2.8308749 5.5814852 81659.641 1 2
+Loop time of 0.00644851 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 15000 473.2435 -3199.0907 0.20712247 122.37713 0.22960391 569 570 6.0069324 0.18553333 2.8308749 5.5814852 81659.641 1 2
+ 16000 504.33627 -3199.1713 0.036898146 2.3545967 0.28871843 264 275 6.0069324 0.199875 2.8308749 5.5814852 82224.366 1 2
+Loop time of 0.240195 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 16000 504.33627 -3199.1713 0.036898146 2.3545967 0.28871843 264 275 6.0069324 0.199875 2.8308749 5.5814852 82224.366 1 2
+ 16015 504.33627 -3217.9137 0.036898146 2.3545967 0.28871843 264 275 6.0069324 0.19968779 2.8308749 5.5814852 82224.366 1 2
+Loop time of 0.00684911 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 16000 504.33627 -3199.1713 0.036898146 2.3545967 0.28871843 264 275 6.0069324 0.199875 2.8308749 5.5814852 82224.366 1 2
+ 17000 497.60607 -3198.212 0.0067178767 1.1687272 0.29797782 264 275 6.0069324 0.217 2.8308749 5.5814852 82242.51 1 2
+Loop time of 0.240567 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 17000 497.60607 -3198.212 0.0067178767 1.1687272 0.29797782 264 275 6.0069324 0.217 2.8308749 5.5814852 82242.51 1 2
+ 17016 497.60607 -3217.9161 0.0067178767 1.1687272 0.29797782 264 275 6.0069324 0.21679596 2.8308749 5.5814852 82242.51 1 2
+Loop time of 0.00708336 on 4 procs for 16 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 17000 497.60607 -3198.212 0.0067178767 1.1687272 0.29797782 264 275 6.0069324 0.217 2.8308749 5.5814852 82242.51 1 2
+ 18000 523.92168 -3199.831 0.21046671 132.25396 0.22828927 264 275 6.0069324 0.22444444 2.8308749 5.5814852 82304.143 1 2
+Loop time of 0.240636 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 18000 523.92168 -3199.831 0.21046671 132.25396 0.22828927 264 275 6.0069324 0.22444444 2.8308749 5.5814852 82304.143 1 2
+ 18014 523.92168 -3217.9153 0.21046671 132.25396 0.22828927 264 275 6.0069324 0.22427001 2.8308749 5.5814852 82304.143 1 2
+Loop time of 0.00646216 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 18000 523.92168 -3199.831 0.21046671 132.25396 0.22828927 264 275 6.0069324 0.22444444 2.8308749 5.5814852 82304.143 1 2
+ 19000 538.76557 -3198.7203 0.036295998 2.3219194 0.28890608 397 400 6.0069324 0.228 2.8308749 5.5814852 83487.232 1 2
+Loop time of 0.239259 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 19000 538.76557 -3198.7203 0.036295998 2.3219194 0.28890608 397 400 6.0069324 0.228 2.8308749 5.5814852 83487.232 1 2
+ 19014 538.76557 -3217.9141 0.036295998 2.3219194 0.28890608 397 400 6.0069324 0.22783212 2.8308749 5.5814852 83487.232 1 2
+Loop time of 0.0061307 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 19000 538.76557 -3198.7203 0.036295998 2.3219194 0.28890608 397 400 6.0069324 0.228 2.8308749 5.5814852 83487.232 1 2
+ 20000 483.9598 -3198.1166 0.13750177 24.319538 0.25544017 400 131 6.0069324 0.2187 2.8308749 5.5814852 91177.618 1 2
+Loop time of 0.241751 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 20000 483.9598 -3198.1166 0.13750177 24.319538 0.25544017 400 131 6.0069324 0.2187 2.8308749 5.5814852 91177.618 1 2
+ 20014 483.9598 -3217.9137 0.13750177 24.319538 0.25544017 400 131 6.0069324 0.21854702 2.8308749 5.5814852 91177.618 1 2
+Loop time of 0.00646776 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 20000 483.9598 -3198.1166 0.13750177 24.319538 0.25544017 400 131 6.0069324 0.2187 2.8308749 5.5814852 91177.618 1 2
+ 21000 518.44073 -3199.7932 0.30241436 1117.3756 0.18858795 553 577 6.0069324 0.21271429 2.8308749 5.5814852 99740.17 1 2
+Loop time of 0.239403 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 21000 518.44073 -3199.7932 0.30241436 1117.3756 0.18858795 553 577 6.0069324 0.21271429 2.8308749 5.5814852 99740.17 1 2
+ 21014 518.44073 -3217.9126 0.30241436 1117.3756 0.18858795 553 577 6.0069324 0.21257257 2.8308749 5.5814852 99740.17 1 2
+Loop time of 0.00643963 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 21000 518.44073 -3199.7932 0.30241436 1117.3756 0.18858795 553 577 6.0069324 0.21271429 2.8308749 5.5814852 99740.17 1 2
+ 22000 518.95823 -3198.6693 0 1 0.4887755 262 263 6.0069324 0.22327273 2.8308749 5.5814852 103304.87 1 2
+Loop time of 0.241227 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 22000 518.95823 -3198.6693 0 1 0.4887755 262 263 6.0069324 0.22327273 2.8308749 5.5814852 103304.87 1 2
+ 22033 518.95823 -3217.916 0 1 0.4887755 262 263 6.0069324 0.22293832 2.8308749 5.5814852 103304.87 1 2
+Loop time of 0.015579 on 4 procs for 33 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 22000 518.95823 -3198.6693 0 1 0.4887755 262 263 6.0069324 0.22327273 2.8308749 5.5814852 103304.87 1 2
+ 23000 534.01428 -3197.6551 0.10264812 10.830446 0.26743848 136 431 6.0069324 0.22469565 2.8308749 5.5814852 108159.84 1 2
+Loop time of 0.240257 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 23000 534.01428 -3197.6551 0.10264812 10.830446 0.26743848 136 431 6.0069324 0.22469565 2.8308749 5.5814852 108159.84 1 2
+ 23015 534.01428 -3217.9147 0.10264812 10.830446 0.26743848 136 431 6.0069324 0.22454921 2.8308749 5.5814852 108159.84 1 2
+Loop time of 0.0067718 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 23000 534.01428 -3197.6551 0.10264812 10.830446 0.26743848 136 431 6.0069324 0.22469565 2.8308749 5.5814852 108159.84 1 2
+ 24000 502.61915 -3198.9796 0.22019457 165.75289 0.22442143 132 143 6.0069324 0.21883333 2.8308749 5.5814852 115124.63 1 2
+Loop time of 0.241014 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 24000 502.61915 -3198.9796 0.22019457 165.75289 0.22442143 132 143 6.0069324 0.21883333 2.8308749 5.5814852 115124.63 1 2
+ 24014 502.61915 -3217.9149 0.22019457 165.75289 0.22442143 132 143 6.0069324 0.21870575 2.8308749 5.5814852 115124.63 1 2
+Loop time of 0.006706 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 24000 502.61915 -3198.9796 0.22019457 165.75289 0.22442143 132 143 6.0069324 0.21883333 2.8308749 5.5814852 115124.63 1 2
+ 25000 510.27664 -3200.7431 0.34609419 3079.4414 0.16644232 120 119 6.0069324 0.21512 2.8308749 5.5814852 118042.99 1 2
+Loop time of 0.239452 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 25000 510.27664 -3200.7431 0.34609419 3079.4414 0.16644232 120 119 6.0069324 0.21512 2.8308749 5.5814852 118042.99 1 2
+ 25013 510.27664 -3217.9127 0.34609419 3079.4414 0.16644232 120 119 6.0069324 0.2150082 2.8308749 5.5814852 118042.99 1 2
+Loop time of 0.00622821 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 25000 510.27664 -3200.7431 0.34609419 3079.4414 0.16644232 120 119 6.0069324 0.21512 2.8308749 5.5814852 118042.99 1 2
+ 26000 511.79717 -3198.2999 0.19492582 92.206933 0.23433598 263 577 6.0069324 0.21273077 2.8308749 5.5814852 124902.88 1 2
+Loop time of 0.271219 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 26000 511.79717 -3198.2999 0.19492582 92.206933 0.23433598 263 577 6.0069324 0.21273077 2.8308749 5.5814852 124902.88 1 2
+ 26015 511.79717 -3217.9147 0.19492582 92.206933 0.23433598 263 577 6.0069324 0.21260811 2.8308749 5.5814852 124902.88 1 2
+Loop time of 0.0105773 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 26000 511.79717 -3198.2999 0.19492582 92.206933 0.23433598 263 577 6.0069324 0.21273077 2.8308749 5.5814852 124902.88 1 2
+ 27000 487.73368 -3197.4904 0.19560731 93.67693 0.2340741 401 572 6.0069324 0.20814815 2.8308749 5.5814852 130713.79 1 2
+Loop time of 0.293879 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 27000 487.73368 -3197.4904 0.19560731 93.67693 0.2340741 401 572 6.0069324 0.20814815 2.8308749 5.5814852 130713.79 1 2
+ 27015 487.73368 -3217.9161 0.19560731 93.67693 0.2340741 401 572 6.0069324 0.20803257 2.8308749 5.5814852 130713.79 1 2
+Loop time of 0.00895333 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 27000 487.73368 -3197.4904 0.19560731 93.67693 0.2340741 401 572 6.0069324 0.20814815 2.8308749 5.5814852 130713.79 1 2
+ 28000 468.95408 -3198.4177 0.3457758 3056.7694 0.1666144 549 515 6.0069324 0.204 2.8308749 5.5814852 135376.2 1 2
+Loop time of 0.286141 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 28000 468.95408 -3198.4177 0.3457758 3056.7694 0.1666144 549 515 6.0069324 0.204 2.8308749 5.5814852 135376.2 1 2
+ 28014 468.95408 -3217.9167 0.3457758 3056.7694 0.1666144 549 515 6.0069324 0.20389805 2.8308749 5.5814852 135376.2 1 2
+Loop time of 0.00648469 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 28000 468.95408 -3198.4177 0.3457758 3056.7694 0.1666144 549 515 6.0069324 0.204 2.8308749 5.5814852 135376.2 1 2
+ 29000 518.03534 -3198.1622 0.029706116 1.9926184 0.29095171 267 260 6.0069324 0.20031034 2.8308749 5.5814852 143604.35 1 2
+Loop time of 0.24066 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 29000 518.03534 -3198.1622 0.029706116 1.9926184 0.29095171 267 260 6.0069324 0.20031034 2.8308749 5.5814852 143604.35 1 2
+ 29014 518.03534 -3217.9137 0.029706116 1.9926184 0.29095171 267 260 6.0069324 0.20021369 2.8308749 5.5814852 143604.35 1 2
+Loop time of 0.0063417 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 29000 518.03534 -3198.1622 0.029706116 1.9926184 0.29095171 267 260 6.0069324 0.20031034 2.8308749 5.5814852 143604.35 1 2
+ 30000 535.78782 -3198.3125 0.33831746 2570.9054 0.17059559 122 124 6.0069324 0.19596667 2.8308749 5.5814852 150106.09 1 2
+Loop time of 0.259515 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 30000 535.78782 -3198.3125 0.33831746 2570.9054 0.17059559 122 124 6.0069324 0.19596667 2.8308749 5.5814852 150106.09 1 2
+ 30014 535.78782 -3217.9119 0.33831746 2570.9054 0.17059559 122 124 6.0069324 0.19587526 2.8308749 5.5814852 150106.09 1 2
+Loop time of 0.0123347 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 30000 535.78782 -3198.3125 0.33831746 2570.9054 0.17059559 122 124 6.0069324 0.19596667 2.8308749 5.5814852 150106.09 1 2
+ 31000 547.06872 -3198.3217 0.21707776 154.18603 0.22566791 275 577 6.0069324 0.19987097 2.8308749 5.5814852 151076.53 1 2
+Loop time of 0.321976 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 31000 547.06872 -3198.3217 0.21707776 154.18603 0.22566791 275 577 6.0069324 0.19987097 2.8308749 5.5814852 151076.53 1 2
+ 31014 547.06872 -3217.9165 0.21707776 154.18603 0.22566791 275 577 6.0069324 0.19978074 2.8308749 5.5814852 151076.53 1 2
+Loop time of 0.00811768 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 31000 547.06872 -3198.3217 0.21707776 154.18603 0.22566791 275 577 6.0069324 0.19987097 2.8308749 5.5814852 151076.53 1 2
+ 32000 469.53603 -3199.325 0.35776457 4037.4217 0.16000743 563 268 6.0069324 0.20171875 2.8308749 5.5814852 152526.06 1 2
+Loop time of 0.290834 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 32000 469.53603 -3199.325 0.35776457 4037.4217 0.16000743 563 268 6.0069324 0.20171875 2.8308749 5.5814852 152526.06 1 2
+ 32013 469.53603 -3217.9147 0.35776457 4037.4217 0.16000743 563 268 6.0069324 0.20163684 2.8308749 5.5814852 152526.06 1 2
+Loop time of 0.00746775 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 32000 469.53603 -3199.325 0.35776457 4037.4217 0.16000743 563 268 6.0069324 0.20171875 2.8308749 5.5814852 152526.06 1 2
+ 33000 491.33889 -3199.1986 0.32620326 1940.7983 0.17687118 258 228 6.0069324 0.19833333 2.8308749 5.5814852 156385.66 1 2
+Loop time of 0.243351 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 33000 491.33889 -3199.1986 0.32620326 1940.7983 0.17687118 258 228 6.0069324 0.19833333 2.8308749 5.5814852 156385.66 1 2
+ 33014 491.33889 -3217.9155 0.32620326 1940.7983 0.17687118 258 228 6.0069324 0.19824923 2.8308749 5.5814852 156385.66 1 2
+Loop time of 0.00658584 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 33000 491.33889 -3199.1986 0.32620326 1940.7983 0.17687118 258 228 6.0069324 0.19833333 2.8308749 5.5814852 156385.66 1 2
+ 34000 503.19322 -3198.8767 0.050333006 3.2161315 0.28449966 275 577 6.0069324 0.19794118 2.8308749 5.5814852 161964.99 1 2
+Loop time of 0.238415 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 34000 503.19322 -3198.8767 0.050333006 3.2161315 0.28449966 275 577 6.0069324 0.19794118 2.8308749 5.5814852 161964.99 1 2
+ 34016 503.19322 -3217.9158 0.050333006 3.2161315 0.28449966 275 577 6.0069324 0.19784807 2.8308749 5.5814852 161964.99 1 2
+Loop time of 0.00771642 on 4 procs for 16 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 34000 503.19322 -3198.8767 0.050333006 3.2161315 0.28449966 275 577 6.0069324 0.19794118 2.8308749 5.5814852 161964.99 1 2
+ 35000 513.68037 -3197.8169 0.26004762 417.98593 0.20782548 264 275 6.0069324 0.199 2.8308749 5.5814852 164995.25 1 2
+Loop time of 0.240164 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 35000 513.68037 -3197.8169 0.26004762 417.98593 0.20782548 264 275 6.0069324 0.199 2.8308749 5.5814852 164995.25 1 2
+ 35015 513.68037 -3217.9147 0.26004762 417.98593 0.20782548 264 275 6.0069324 0.19891475 2.8308749 5.5814852 164995.25 1 2
+Loop time of 0.00711012 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 35000 513.68037 -3197.8169 0.26004762 417.98593 0.20782548 264 275 6.0069324 0.199 2.8308749 5.5814852 164995.25 1 2
+ 36000 508.23462 -3199.0337 0.009260286 1.2397653 0.29720893 563 564 6.0069324 0.20069444 2.8308749 5.5814852 167465.14 1 2
+Loop time of 0.240289 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 36000 508.23462 -3199.0337 0.009260286 1.2397653 0.29720893 563 564 6.0069324 0.20069444 2.8308749 5.5814852 167465.14 1 2
+ 36014 508.23462 -3217.9163 0.009260286 1.2397653 0.29720893 563 564 6.0069324 0.20061643 2.8308749 5.5814852 167465.14 1 2
+Loop time of 0.00642586 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 36000 508.23462 -3199.0337 0.009260286 1.2397653 0.29720893 563 564 6.0069324 0.20069444 2.8308749 5.5814852 167465.14 1 2
+ 37000 500.95069 -3199.7129 0.024475083 1.764809 0.29256535 275 577 6.0069324 0.19783784 2.8308749 5.5814852 169290.01 1 2
+Loop time of 0.239462 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 37000 500.95069 -3199.7129 0.024475083 1.764809 0.29256535 275 577 6.0069324 0.19783784 2.8308749 5.5814852 169290.01 1 2
+ 37015 500.95069 -3217.916 0.024475083 1.764809 0.29256535 275 577 6.0069324 0.19775767 2.8308749 5.5814852 169290.01 1 2
+Loop time of 0.00713468 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 37000 500.95069 -3199.7129 0.024475083 1.764809 0.29256535 275 577 6.0069324 0.19783784 2.8308749 5.5814852 169290.01 1 2
+ 38000 495.41803 -3199.6385 0 1 1.0152866 262 275 6.0069324 0.21794737 2.8308749 5.5814852 169297.9 1 2
+Loop time of 0.239667 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 38000 495.41803 -3199.6385 0 1 1.0152866 262 275 6.0069324 0.21794737 2.8308749 5.5814852 169297.9 1 2
+ 38013 495.41803 -3217.9157 0 1 1.0152866 262 275 6.0069324 0.21787283 2.8308749 5.5814852 169297.9 1 2
+Loop time of 0.00627661 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 38000 495.41803 -3199.6385 0.39298625 9143.7129 0.13878932 430 431 6.0069324 0.21794737 2.8308749 5.5814852 169297.9 2 4
+ 39000 469.05202 -3196.0515 0.10638057 11.810485 0.26617945 408 415 6.0069324 0.21410256 2.8308749 5.5814852 175842.05 2 4
+Loop time of 0.238329 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 39000 469.05202 -3196.0515 0.10638057 11.810485 0.26617945 408 415 6.0069324 0.21410256 2.8308749 5.5814852 175842.05 2 4
+ 39015 469.05202 -3217.917 0.10638057 11.810485 0.26617945 408 415 6.0069324 0.21402025 2.8308749 5.5814852 175842.05 2 4
+Loop time of 0.00683451 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 39000 469.05202 -3196.0515 0.10638057 11.810485 0.26617945 408 415 6.0069324 0.21410256 2.8308749 5.5814852 175842.05 2 4
+ 40000 542.78328 -3198.4918 0.18612218 75.166934 0.2376931 567 560 6.0069324 0.214275 2.8308749 5.5814852 179412.45 2 4
+Loop time of 0.23954 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 40000 542.78328 -3198.4918 0.18612218 75.166934 0.2376931 567 560 6.0069324 0.214275 2.8308749 5.5814852 179412.45 2 4
+ 40014 542.78328 -3217.9148 0.18612218 75.166934 0.2376931 567 560 6.0069324 0.21420003 2.8308749 5.5814852 179412.45 2 4
+Loop time of 0.00652599 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 40000 542.78328 -3198.4918 0.18612218 75.166934 0.2376931 567 560 6.0069324 0.214275 2.8308749 5.5814852 179412.45 2 4
+ 41000 548.99015 -3197.5893 0.30318345 1137.4995 0.18822056 124 135 6.0069324 0.21114634 2.8308749 5.5814852 184564.49 2 4
+Loop time of 0.239863 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 41000 548.99015 -3197.5893 0.30318345 1137.4995 0.18822056 124 135 6.0069324 0.21114634 2.8308749 5.5814852 184564.49 2 4
+ 41014 548.99015 -3217.9174 0.30318345 1137.4995 0.18822056 124 135 6.0069324 0.21107427 2.8308749 5.5814852 184564.49 2 4
+Loop time of 0.00668764 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 41000 548.99015 -3197.5893 0.30318345 1137.4995 0.18822056 124 135 6.0069324 0.21114634 2.8308749 5.5814852 184564.49 2 4
+ 42000 492.4929 -3198.0535 0.31406773 1464.4003 0.18294209 262 264 6.0069324 0.20954762 2.8308749 5.5814852 187620.86 2 4
+Loop time of 0.238458 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 42000 492.4929 -3198.0535 0.31406773 1464.4003 0.18294209 262 264 6.0069324 0.20954762 2.8308749 5.5814852 187620.86 2 4
+ 42014 492.4929 -3217.9154 0.31406773 1464.4003 0.18294209 262 264 6.0069324 0.20947779 2.8308749 5.5814852 187620.86 2 4
+Loop time of 0.00658375 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 42000 492.4929 -3198.0535 0.31406773 1464.4003 0.18294209 262 264 6.0069324 0.20954762 2.8308749 5.5814852 187620.86 2 4
+ 43000 524.32334 -3199.9723 0.171134 53.082676 0.24330204 287 276 6.0069324 0.20893023 2.8308749 5.5814852 189618.98 2 4
+Loop time of 0.240476 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 43000 524.32334 -3199.9723 0.171134 53.082676 0.24330204 287 276 6.0069324 0.20893023 2.8308749 5.5814852 189618.98 2 4
+ 43015 524.32334 -3217.9151 0.171134 53.082676 0.24330204 287 276 6.0069324 0.20885738 2.8308749 5.5814852 189618.98 2 4
+Loop time of 0.00655174 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 43000 524.32334 -3199.9723 0.171134 53.082676 0.24330204 287 276 6.0069324 0.20893023 2.8308749 5.5814852 189618.98 2 4
+ 44000 490.60365 -3198.9839 0.12604882 18.642955 0.25944404 544 276 6.0069324 0.21018182 2.8308749 5.5814852 193452.76 2 4
+Loop time of 0.240179 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 44000 490.60365 -3198.9839 0.12604882 18.642955 0.25944404 544 276 6.0069324 0.21018182 2.8308749 5.5814852 193452.76 2 4
+ 44015 490.60365 -3217.9148 0.12604882 18.642955 0.25944404 544 276 6.0069324 0.21011019 2.8308749 5.5814852 193452.76 2 4
+Loop time of 0.00717342 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 44000 490.60365 -3198.9839 0.12604882 18.642955 0.25944404 544 276 6.0069324 0.21018182 2.8308749 5.5814852 193452.76 2 4
+ 45000 516.91704 -3198.746 0.30358614 1148.1804 0.18802791 114 120 6.0069324 0.2092 2.8308749 5.5814852 194591.87 2 4
+Loop time of 0.24121 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 45000 516.91704 -3198.746 0.30358614 1148.1804 0.18802791 114 120 6.0069324 0.2092 2.8308749 5.5814852 194591.87 2 4
+ 45013 516.91704 -3217.9155 0.30358614 1148.1804 0.18802791 114 120 6.0069324 0.20913958 2.8308749 5.5814852 194591.87 2 4
+Loop time of 0.00649601 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 45000 516.91704 -3198.746 0.30358614 1148.1804 0.18802791 114 120 6.0069324 0.2092 2.8308749 5.5814852 194591.87 2 4
+ 46000 511.1774 -3196.9369 0.25070338 336.49294 0.21183341 138 259 6.0069324 0.20769565 2.8308749 5.5814852 199937.52 2 4
+Loop time of 0.239441 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 46000 511.1774 -3196.9369 0.25070338 336.49294 0.21183341 138 259 6.0069324 0.20769565 2.8308749 5.5814852 199937.52 2 4
+ 46015 511.1774 -3217.9159 0.25070338 336.49294 0.21183341 138 259 6.0069324 0.20762795 2.8308749 5.5814852 199937.52 2 4
+Loop time of 0.00681973 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 46000 511.1774 -3196.9369 0.25070338 336.49294 0.21183341 138 259 6.0069324 0.20769565 2.8308749 5.5814852 199937.52 2 4
+ 47000 480.5069 -3198.8501 0.071646863 5.2743358 0.27767529 544 556 6.0069324 0.20602128 2.8308749 5.5814852 202107.88 2 4
+Loop time of 0.24022 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 47000 480.5069 -3198.8501 0.071646863 5.2743358 0.27767529 544 556 6.0069324 0.20602128 2.8308749 5.5814852 202107.88 2 4
+ 47016 480.5069 -3217.9167 0.071646863 5.2743358 0.27767529 544 556 6.0069324 0.20595117 2.8308749 5.5814852 202107.88 2 4
+Loop time of 0.007438 on 4 procs for 16 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 47000 480.5069 -3198.8501 0.071646863 5.2743358 0.27767529 544 556 6.0069324 0.20602128 2.8308749 5.5814852 202107.88 2 4
+ 48000 540.51895 -3198.5792 0.04754734 3.0147795 0.28537953 544 556 6.0069324 0.2085 2.8308749 5.5814852 202899.91 2 4
+Loop time of 0.241529 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 48000 540.51895 -3198.5792 0.04754734 3.0147795 0.28537953 544 556 6.0069324 0.2085 2.8308749 5.5814852 202899.91 2 4
+ 48015 540.51895 -3217.9148 0.04754734 3.0147795 0.28537953 544 556 6.0069324 0.20843486 2.8308749 5.5814852 202899.91 2 4
+Loop time of 0.00695753 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 48000 540.51895 -3198.5792 0.04754734 3.0147795 0.28537953 544 556 6.0069324 0.2085 2.8308749 5.5814852 202899.91 2 4
+ 49000 527.63013 -3199.0384 0.28400417 728.84104 0.19717822 544 577 6.0069324 0.20961224 2.8308749 5.5814852 210926.93 2 4
+Loop time of 0.241009 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 49000 527.63013 -3199.0384 0.28400417 728.84104 0.19717822 544 577 6.0069324 0.20961224 2.8308749 5.5814852 210926.93 2 4
+ 49013 527.63013 -3217.9157 0.28400417 728.84104 0.19717822 544 577 6.0069324 0.20955665 2.8308749 5.5814852 210926.93 2 4
+Loop time of 0.00608408 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 49000 527.63013 -3199.0384 0.28400417 728.84104 0.19717822 544 577 6.0069324 0.20961224 2.8308749 5.5814852 210926.93 2 4
+ 50000 516.69962 -3198.3346 0.35295929 3611.3455 0.16268782 266 243 6.0069324 0.20898 2.8308749 5.5814852 215664.98 2 4
+Loop time of 0.239941 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 50000 516.69962 -3198.3346 0.35295929 3611.3455 0.16268782 266 243 6.0069324 0.20898 2.8308749 5.5814852 215664.98 2 4
+ 50013 516.69962 -3217.9156 0.35295929 3611.3455 0.16268782 266 243 6.0069324 0.20892568 2.8308749 5.5814852 215664.98 2 4
+Loop time of 0.00602353 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 50000 516.69962 -3198.3346 0.35295929 3611.3455 0.16268782 266 243 6.0069324 0.20898 2.8308749 5.5814852 215664.98 2 4
+ 51000 533.05598 -3198.0432 0.17474232 57.719563 0.2419636 123 128 6.0069324 0.2065098 2.8308749 5.5814852 221609.1 2 4
+Loop time of 0.240274 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 51000 533.05598 -3198.0432 0.17474232 57.719563 0.2419636 123 128 6.0069324 0.2065098 2.8308749 5.5814852 221609.1 2 4
+ 51015 533.05598 -3217.9143 0.17474232 57.719563 0.2419636 123 128 6.0069324 0.20644908 2.8308749 5.5814852 221609.1 2 4
+Loop time of 0.00743866 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 51000 533.05598 -3198.0432 0.17474232 57.719563 0.2419636 123 128 6.0069324 0.2065098 2.8308749 5.5814852 221609.1 2 4
+ 52000 545.98999 -3198.2633 0 1 0.30964409 287 276 6.0069324 0.20332692 2.8308749 5.5814852 230246.21 2 4
+Loop time of 0.239709 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 52000 545.98999 -3198.2633 0 1 0.30964409 287 276 6.0069324 0.20332692 2.8308749 5.5814852 230246.21 2 4
+ 52017 545.98999 -3217.9153 0 1 0.30964409 287 276 6.0069324 0.20326047 2.8308749 5.5814852 230246.21 2 4
+Loop time of 0.00786757 on 4 procs for 17 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 52000 545.98999 -3198.2633 0 1 0.30964409 287 276 6.0069324 0.20332692 2.8308749 5.5814852 230246.21 2 4
+ 53000 453.58658 -3199.3577 0.23959479 260.0198 0.21650159 278 279 6.0069324 0.20366038 2.8308749 5.5814852 233492.88 2 4
+Loop time of 0.240351 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 53000 453.58658 -3199.3577 0.23959479 260.0198 0.21650159 278 279 6.0069324 0.20366038 2.8308749 5.5814852 233492.88 2 4
+ 53014 453.58658 -3217.9131 0.23959479 260.0198 0.21650159 278 279 6.0069324 0.20360659 2.8308749 5.5814852 233492.88 2 4
+Loop time of 0.0067966 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 53000 453.58658 -3199.3577 0.23959479 260.0198 0.21650159 278 279 6.0069324 0.20366038 2.8308749 5.5814852 233492.88 2 4
+ 54000 502.12681 -3199.1712 0.28827435 804.7747 0.19521941 550 563 6.0069324 0.20264815 2.8308749 5.5814852 239627.25 2 4
+Loop time of 0.238634 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 54000 502.12681 -3199.1712 0.28827435 804.7747 0.19521941 550 563 6.0069324 0.20264815 2.8308749 5.5814852 239627.25 2 4
+ 54014 502.12681 -3217.9165 0.28827435 804.7747 0.19521941 550 563 6.0069324 0.20259562 2.8308749 5.5814852 239627.25 2 4
+Loop time of 0.00671387 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 54000 502.12681 -3199.1712 0.28827435 804.7747 0.19521941 550 563 6.0069324 0.20264815 2.8308749 5.5814852 239627.25 2 4
+ 55000 470.7967 -3197.4136 0.31075641 1356.0734 0.18456394 285 283 6.0069324 0.20041818 2.8308749 5.5814852 246248.56 2 4
+Loop time of 0.240888 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 55000 470.7967 -3197.4136 0.31075641 1356.0734 0.18456394 285 283 6.0069324 0.20041818 2.8308749 5.5814852 246248.56 2 4
+ 55013 470.7967 -3217.9136 0.31075641 1356.0734 0.18456394 285 283 6.0069324 0.20037082 2.8308749 5.5814852 246248.56 2 4
+Loop time of 0.00596166 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 55000 470.7967 -3197.4136 0.31075641 1356.0734 0.18456394 285 283 6.0069324 0.20041818 2.8308749 5.5814852 246248.56 2 4
+ 56000 533.34641 -3198.1323 0.16761369 48.918113 0.24460077 287 276 6.0069324 0.19926786 2.8308749 5.5814852 252499.61 2 4
+Loop time of 0.239487 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 56000 533.34641 -3198.1323 0.16761369 48.918113 0.24460077 287 276 6.0069324 0.19926786 2.8308749 5.5814852 252499.61 2 4
+ 56014 533.34641 -3217.9162 0.16761369 48.918113 0.24460077 287 276 6.0069324 0.19921805 2.8308749 5.5814852 252499.61 2 4
+Loop time of 0.00619745 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 56000 533.34641 -3198.1323 0.16761369 48.918113 0.24460077 287 276 6.0069324 0.19926786 2.8308749 5.5814852 252499.61 2 4
+ 57000 516.06876 -3197.7671 0 1 0.33139119 287 276 6.0069324 0.19807018 2.8308749 5.5814852 255923.67 2 4
+Loop time of 0.241093 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 57000 516.06876 -3197.7671 0 1 0.33139119 287 276 6.0069324 0.19807018 2.8308749 5.5814852 255923.67 2 4
+ 57016 516.06876 -3217.9146 0 1 0.33139119 287 276 6.0069324 0.19801459 2.8308749 5.5814852 255923.67 2 4
+Loop time of 0.00772929 on 4 procs for 16 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 57000 516.06876 -3197.7671 0 1 0.33139119 287 276 6.0069324 0.19807018 2.8308749 5.5814852 255923.67 2 4
+ 58000 489.18902 -3198.6347 0.20937806 128.95422 0.22871806 544 276 6.0069324 0.20094828 2.8308749 5.5814852 256132.07 2 4
+Loop time of 0.239761 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 58000 489.18902 -3198.6347 0.20937806 128.95422 0.22871806 544 276 6.0069324 0.20094828 2.8308749 5.5814852 256132.07 2 4
+ 58014 489.18902 -3217.9165 0.20937806 128.95422 0.22871806 544 276 6.0069324 0.20089978 2.8308749 5.5814852 256132.07 2 4
+Loop time of 0.00660753 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 58000 489.18902 -3198.6347 0.20937806 128.95422 0.22871806 544 276 6.0069324 0.20094828 2.8308749 5.5814852 256132.07 2 4
+ 59000 522.75445 -3197.4454 0 1 0.91317104 274 556 6.0069324 0.20305085 2.8308749 5.5814852 259828.37 2 4
+Loop time of 0.241627 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 59000 522.75445 -3197.4454 0 1 0.91317104 274 556 6.0069324 0.20305085 2.8308749 5.5814852 259828.37 2 4
+ 59013 522.75445 -3217.9138 0 1 0.91317104 274 556 6.0069324 0.20300612 2.8308749 5.5814852 259828.37 2 4
+Loop time of 0.00618345 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 59000 522.75445 -3197.4454 0.40114631 11050.253 0.1333929 547 548 6.0069324 0.20305085 2.8308749 5.5814852 259828.37 3 6
+ 60000 552.18712 -3197.1906 0.21473769 146.03543 0.22659924 559 564 6.0069324 0.20126667 2.8308749 5.5814852 263208.58 3 6
+Loop time of 0.239681 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 60000 552.18712 -3197.1906 0.21473769 146.03543 0.22659924 559 564 6.0069324 0.20126667 2.8308749 5.5814852 263208.58 3 6
+ 60015 552.18712 -3217.9157 0.21473769 146.03543 0.22659924 559 564 6.0069324 0.20121636 2.8308749 5.5814852 263208.58 3 6
+Loop time of 0.00685382 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 60000 552.18712 -3197.1906 0.21473769 146.03543 0.22659924 559 564 6.0069324 0.20126667 2.8308749 5.5814852 263208.58 3 6
+ 61000 450.24979 -3197.259 0.20870055 126.94235 0.2289845 412 411 6.0069324 0.20103279 2.8308749 5.5814852 267126.63 3 6
+Loop time of 0.239598 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 61000 450.24979 -3197.259 0.20870055 126.94235 0.2289845 412 411 6.0069324 0.20103279 2.8308749 5.5814852 267126.63 3 6
+ 61014 450.24979 -3217.9146 0.20870055 126.94235 0.2289845 412 411 6.0069324 0.20098666 2.8308749 5.5814852 267126.63 3 6
+Loop time of 0.00683248 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 61000 450.24979 -3197.259 0.20870055 126.94235 0.2289845 412 411 6.0069324 0.20103279 2.8308749 5.5814852 267126.63 3 6
+ 62000 506.89399 -3197.4659 0.20762728 123.81933 0.22940595 256 267 6.0069324 0.20074194 2.8308749 5.5814852 270687.24 3 6
+Loop time of 0.238224 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 62000 506.89399 -3197.4659 0.20762728 123.81933 0.22940595 256 267 6.0069324 0.20074194 2.8308749 5.5814852 270687.24 3 6
+ 62014 506.89399 -3217.9156 0.20762728 123.81933 0.22940595 256 267 6.0069324 0.20069662 2.8308749 5.5814852 270687.24 3 6
+Loop time of 0.00685287 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 62000 506.89399 -3197.4659 0.20762728 123.81933 0.22940595 256 267 6.0069324 0.20074194 2.8308749 5.5814852 270687.24 3 6
+ 63000 510.04068 -3196.8255 0.063053561 4.320671 0.28044671 112 123 6.0069324 0.19930159 2.8308749 5.5814852 274694.1 3 6
+Loop time of 0.238676 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 63000 510.04068 -3196.8255 0.063053561 4.320671 0.28044671 112 123 6.0069324 0.19930159 2.8308749 5.5814852 274694.1 3 6
+ 63014 510.04068 -3217.9141 0.063053561 4.320671 0.28044671 112 123 6.0069324 0.19925731 2.8308749 5.5814852 274694.1 3 6
+Loop time of 0.00670481 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 63000 510.04068 -3196.8255 0.063053561 4.320671 0.28044671 112 123 6.0069324 0.19930159 2.8308749 5.5814852 274694.1 3 6
+ 64000 501.25574 -3197.7101 0.083024533 6.8683042 0.27396274 286 119 6.0069324 0.2 2.8308749 5.5814852 276114.67 3 6
+Loop time of 0.238342 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 64000 501.25574 -3197.7101 0.083024533 6.8683042 0.27396274 286 119 6.0069324 0.2 2.8308749 5.5814852 276114.67 3 6
+ 64014 501.25574 -3217.9141 0.083024533 6.8683042 0.27396274 286 119 6.0069324 0.19995626 2.8308749 5.5814852 276114.67 3 6
+Loop time of 0.00604939 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 64000 501.25574 -3197.7101 0.083024533 6.8683042 0.27396274 286 119 6.0069324 0.2 2.8308749 5.5814852 276114.67 3 6
+ 65000 476.31749 -3199.3383 0.15323867 35.04097 0.24983402 267 260 6.0069324 0.19838462 2.8308749 5.5814852 282281.34 3 6
+Loop time of 0.239458 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 65000 476.31749 -3199.3383 0.15323867 35.04097 0.24983402 267 260 6.0069324 0.19838462 2.8308749 5.5814852 282281.34 3 6
+ 65014 476.31749 -3217.913 0.15323867 35.04097 0.24983402 267 260 6.0069324 0.1983419 2.8308749 5.5814852 282281.34 3 6
+Loop time of 0.00661784 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 65000 476.31749 -3199.3383 0.15323867 35.04097 0.24983402 267 260 6.0069324 0.19838462 2.8308749 5.5814852 282281.34 3 6
+ 66000 515.81365 -3198.7056 0.21680106 153.19903 0.22577823 416 415 6.0069324 0.19919697 2.8308749 5.5814852 284618.61 3 6
+Loop time of 0.239712 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 66000 515.81365 -3198.7056 0.21680106 153.19903 0.22577823 416 415 6.0069324 0.19919697 2.8308749 5.5814852 284618.61 3 6
+ 66014 515.81365 -3217.9165 0.21680106 153.19903 0.22577823 416 415 6.0069324 0.19915472 2.8308749 5.5814852 284618.61 3 6
+Loop time of 0.00680089 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 66000 515.81365 -3198.7056 0.21680106 153.19903 0.22577823 416 415 6.0069324 0.19919697 2.8308749 5.5814852 284618.61 3 6
+ 67000 484.31519 -3197.7852 0.13298902 21.901246 0.25702524 275 567 6.0069324 0.19846269 2.8308749 5.5814852 289586.09 3 6
+Loop time of 0.239938 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 67000 484.31519 -3197.7852 0.13298902 21.901246 0.25702524 275 567 6.0069324 0.19846269 2.8308749 5.5814852 289586.09 3 6
+ 67014 484.31519 -3217.9146 0.13298902 21.901246 0.25702524 275 567 6.0069324 0.19842123 2.8308749 5.5814852 289586.09 3 6
+Loop time of 0.00659657 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 67000 484.31519 -3197.7852 0.13298902 21.901246 0.25702524 275 567 6.0069324 0.19846269 2.8308749 5.5814852 289586.09 3 6
+ 68000 484.02912 -3199.084 0.23443259 230.66083 0.21863699 412 423 6.0069324 0.19722059 2.8308749 5.5814852 298036.66 3 6
+Loop time of 0.240483 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 68000 484.02912 -3199.084 0.23443259 230.66083 0.21863699 412 423 6.0069324 0.19722059 2.8308749 5.5814852 298036.66 3 6
+ 68014 484.02912 -3217.9156 0.23443259 230.66083 0.21863699 412 423 6.0069324 0.19717999 2.8308749 5.5814852 298036.66 3 6
+Loop time of 0.00666052 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 68000 484.02912 -3199.084 0.23443259 230.66083 0.21863699 412 423 6.0069324 0.19722059 2.8308749 5.5814852 298036.66 3 6
+ 69000 516.84151 -3198.3447 0.20394137 113.66746 0.23084747 119 400 6.0069324 0.19605797 2.8308749 5.5814852 302894.58 3 6
+Loop time of 0.23984 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 69000 516.84151 -3198.3447 0.20394137 113.66746 0.23084747 119 400 6.0069324 0.19605797 2.8308749 5.5814852 302894.58 3 6
+ 69015 516.84151 -3217.9163 0.20394137 113.66746 0.23084747 119 400 6.0069324 0.19601536 2.8308749 5.5814852 302894.58 3 6
+Loop time of 0.0070501 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 69000 516.84151 -3198.3447 0.20394137 113.66746 0.23084747 119 400 6.0069324 0.19605797 2.8308749 5.5814852 302894.58 3 6
+ 70000 521.52008 -3198.1925 0.26533657 472.57625 0.2055223 128 139 6.0069324 0.19471429 2.8308749 5.5814852 308489.53 3 6
+Loop time of 0.240016 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 70000 521.52008 -3198.1925 0.26533657 472.57625 0.2055223 128 139 6.0069324 0.19471429 2.8308749 5.5814852 308489.53 3 6
+ 70014 521.52008 -3217.9145 0.26533657 472.57625 0.2055223 128 139 6.0069324 0.19467535 2.8308749 5.5814852 308489.53 3 6
+Loop time of 0.00656152 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 70000 521.52008 -3198.1925 0.26533657 472.57625 0.2055223 128 139 6.0069324 0.19471429 2.8308749 5.5814852 308489.53 3 6
+ 71000 456.91639 -3199.2364 0.030609593 2.0348424 0.29067211 555 275 6.0069324 0.19753521 2.8308749 5.5814852 308872.53 3 6
+Loop time of 0.238921 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 71000 456.91639 -3199.2364 0.030609593 2.0348424 0.29067211 555 275 6.0069324 0.19753521 2.8308749 5.5814852 308872.53 3 6
+ 71016 456.91639 -3217.9154 0.030609593 2.0348424 0.29067211 555 275 6.0069324 0.19749071 2.8308749 5.5814852 308872.53 3 6
+Loop time of 0.00665921 on 4 procs for 16 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 71000 456.91639 -3199.2364 0.030609593 2.0348424 0.29067211 555 275 6.0069324 0.19753521 2.8308749 5.5814852 308872.53 3 6
+ 72000 505.77427 -3198.8053 0.011213996 1.2972748 0.29661672 275 567 6.0069324 0.20022222 2.8308749 5.5814852 308922.44 3 6
+Loop time of 0.238494 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 72000 505.77427 -3198.8053 0.011213996 1.2972748 0.29661672 275 567 6.0069324 0.20022222 2.8308749 5.5814852 308922.44 3 6
+ 72014 505.77427 -3217.9154 0.011213996 1.2972748 0.29661672 275 567 6.0069324 0.2001833 2.8308749 5.5814852 308922.44 3 6
+Loop time of 0.00666285 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 72000 505.77427 -3198.8053 0.011213996 1.2972748 0.29661672 275 567 6.0069324 0.20022222 2.8308749 5.5814852 308922.44 3 6
+ 73000 505.42011 -3198.5745 0.241922 274.45031 0.21553199 262 544 6.0069324 0.19989041 2.8308749 5.5814852 312318.94 3 6
+Loop time of 0.240884 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 73000 505.42011 -3198.5745 0.241922 274.45031 0.21553199 262 544 6.0069324 0.19989041 2.8308749 5.5814852 312318.94 3 6
+ 73014 505.42011 -3217.9145 0.241922 274.45031 0.21553199 262 544 6.0069324 0.19985208 2.8308749 5.5814852 312318.94 3 6
+Loop time of 0.00641418 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 73000 505.42011 -3198.5745 0.241922 274.45031 0.21553199 262 544 6.0069324 0.19989041 2.8308749 5.5814852 312318.94 3 6
+ 74000 525.14325 -3197.1366 0.091100202 8.2841621 0.27129682 403 404 6.0069324 0.19893243 2.8308749 5.5814852 316054.12 3 6
+Loop time of 0.239838 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 74000 525.14325 -3197.1366 0.091100202 8.2841621 0.27129682 403 404 6.0069324 0.19893243 2.8308749 5.5814852 316054.12 3 6
+ 74014 525.14325 -3217.9164 0.091100202 8.2841621 0.27129682 403 404 6.0069324 0.1988948 2.8308749 5.5814852 316054.12 3 6
+Loop time of 0.00640178 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 74000 525.14325 -3197.1366 0.091100202 8.2841621 0.27129682 403 404 6.0069324 0.19893243 2.8308749 5.5814852 316054.12 3 6
+ 75000 529.75357 -3196.8628 0.27468673 587.107 0.20138617 262 553 6.0069324 0.1974 2.8308749 5.5814852 320757.39 3 6
+Loop time of 0.241485 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 75000 529.75357 -3196.8628 0.27468673 587.107 0.20138617 262 553 6.0069324 0.1974 2.8308749 5.5814852 320757.39 3 6
+ 75015 529.75357 -3217.9131 0.27468673 587.107 0.20138617 262 553 6.0069324 0.19736053 2.8308749 5.5814852 320757.39 3 6
+Loop time of 0.00727272 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 75000 529.75357 -3196.8628 0.27468673 587.107 0.20138617 262 553 6.0069324 0.1974 2.8308749 5.5814852 320757.39 3 6
+ 76000 494.67435 -3197.324 0.026840032 1.8643837 0.29183693 555 275 6.0069324 0.19744737 2.8308749 5.5814852 321584.51 3 6
+Loop time of 0.246189 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 76000 494.67435 -3197.324 0.026840032 1.8643837 0.29183693 555 275 6.0069324 0.19744737 2.8308749 5.5814852 321584.51 3 6
+ 76015 494.67435 -3217.9124 0.026840032 1.8643837 0.29183693 555 275 6.0069324 0.19740841 2.8308749 5.5814852 321584.51 3 6
+Loop time of 0.00856209 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 76000 494.67435 -3197.324 0.026840032 1.8643837 0.29183693 555 275 6.0069324 0.19744737 2.8308749 5.5814852 321584.51 3 6
+ 77000 478.4265 -3198.3778 0.099536255 10.075814 0.26848366 283 272 6.0069324 0.19802597 2.8308749 5.5814852 323214.67 3 6
+Loop time of 0.244489 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 77000 478.4265 -3198.3778 0.099536255 10.075814 0.26848366 283 272 6.0069324 0.19802597 2.8308749 5.5814852 323214.67 3 6
+ 77014 478.4265 -3217.9158 0.099536255 10.075814 0.26848366 283 272 6.0069324 0.19798998 2.8308749 5.5814852 323214.67 3 6
+Loop time of 0.00662231 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 77000 478.4265 -3198.3778 0.099536255 10.075814 0.26848366 283 272 6.0069324 0.19802597 2.8308749 5.5814852 323214.67 3 6
+ 78000 501.53059 -3199.1386 0.013408722 1.3650665 0.29595005 420 431 6.0069324 0.19646154 2.8308749 5.5814852 328321.34 3 6
+Loop time of 0.238902 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 78000 501.53059 -3199.1386 0.013408722 1.3650665 0.29595005 420 431 6.0069324 0.19646154 2.8308749 5.5814852 328321.34 3 6
+ 78014 501.53059 -3217.9148 0.013408722 1.3650665 0.29595005 420 431 6.0069324 0.19642628 2.8308749 5.5814852 328321.34 3 6
+Loop time of 0.00632596 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 78000 501.53059 -3199.1386 0.013408722 1.3650665 0.29595005 420 431 6.0069324 0.19646154 2.8308749 5.5814852 328321.34 3 6
+ 79000 500.93975 -3198.0923 0.116093 14.796691 0.26287499 428 543 6.0069324 0.19506329 2.8308749 5.5814852 333018.93 3 6
+Loop time of 0.238987 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 79000 500.93975 -3198.0923 0.116093 14.796691 0.26287499 428 543 6.0069324 0.19506329 2.8308749 5.5814852 333018.93 3 6
+ 79014 500.93975 -3217.9148 0.116093 14.796691 0.26287499 428 543 6.0069324 0.19502873 2.8308749 5.5814852 333018.93 3 6
+Loop time of 0.00644779 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 79000 500.93975 -3198.0923 0.116093 14.796691 0.26287499 428 543 6.0069324 0.19506329 2.8308749 5.5814852 333018.93 3 6
+ 80000 521.43512 -3199.0487 0.15540998 36.852069 0.2490506 253 136 6.0069324 0.193625 2.8308749 5.5814852 337716.24 3 6
+Loop time of 0.238806 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 80000 521.43512 -3199.0487 0.15540998 36.852069 0.2490506 253 136 6.0069324 0.193625 2.8308749 5.5814852 337716.24 3 6
+ 80014 521.43512 -3217.9164 0.15540998 36.852069 0.2490506 253 136 6.0069324 0.19359112 2.8308749 5.5814852 337716.24 3 6
+Loop time of 0.00644064 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 80000 521.43512 -3199.0487 0.15540998 36.852069 0.2490506 253 136 6.0069324 0.193625 2.8308749 5.5814852 337716.24 3 6
+ 81000 533.69561 -3197.1168 0.24520241 296.1616 0.21415781 575 280 6.0069324 0.19222222 2.8308749 5.5814852 343062.81 3 6
+Loop time of 0.240714 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 81000 533.69561 -3197.1168 0.24520241 296.1616 0.21415781 575 280 6.0069324 0.19222222 2.8308749 5.5814852 343062.81 3 6
+ 81015 533.69561 -3217.9142 0.24520241 296.1616 0.21415781 575 280 6.0069324 0.19218663 2.8308749 5.5814852 343062.81 3 6
+Loop time of 0.00675607 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 81000 533.69561 -3197.1168 0.24520241 296.1616 0.21415781 575 280 6.0069324 0.19222222 2.8308749 5.5814852 343062.81 3 6
+ 82000 522.58314 -3197.6951 0.34607713 3078.2225 0.16645154 569 570 6.0069324 0.19130488 2.8308749 5.5814852 347897.31 3 6
+Loop time of 0.239094 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 82000 522.58314 -3197.6951 0.34607713 3078.2225 0.16645154 569 570 6.0069324 0.19130488 2.8308749 5.5814852 347897.31 3 6
+ 82014 522.58314 -3217.917 0.34607713 3078.2225 0.16645154 569 570 6.0069324 0.19127222 2.8308749 5.5814852 347897.31 3 6
+Loop time of 0.00662041 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 82000 522.58314 -3197.6951 0.34607713 3078.2225 0.16645154 569 570 6.0069324 0.19130488 2.8308749 5.5814852 347897.31 3 6
+ 83000 518.24081 -3196.6457 0.27556929 599.25687 0.20099136 512 523 6.0069324 0.18978313 2.8308749 5.5814852 355870.51 3 6
+Loop time of 0.240335 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 83000 518.24081 -3196.6457 0.27556929 599.25687 0.20099136 512 523 6.0069324 0.18978313 2.8308749 5.5814852 355870.51 3 6
+ 83015 518.24081 -3217.9151 0.27556929 599.25687 0.20099136 512 523 6.0069324 0.18974884 2.8308749 5.5814852 355870.51 3 6
+Loop time of 0.00710487 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 83000 518.24081 -3196.6457 0.27556929 599.25687 0.20099136 512 523 6.0069324 0.18978313 2.8308749 5.5814852 355870.51 3 6
+ 84000 524.77376 -3198.1195 0.32714869 1983.8549 0.17638944 275 567 6.0069324 0.189 2.8308749 5.5814852 358623.76 3 6
+Loop time of 0.239069 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 84000 524.77376 -3198.1195 0.32714869 1983.8549 0.17638944 275 567 6.0069324 0.189 2.8308749 5.5814852 358623.76 3 6
+ 84014 524.77376 -3217.9145 0.32714869 1983.8549 0.17638944 275 567 6.0069324 0.18896851 2.8308749 5.5814852 358623.76 3 6
+Loop time of 0.00662088 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 84000 524.77376 -3198.1195 0.32714869 1983.8549 0.17638944 275 567 6.0069324 0.189 2.8308749 5.5814852 358623.76 3 6
+ 85000 485.77334 -3199.2545 0.0027767134 1.0665667 0.29916583 275 567 6.0069324 0.19102353 2.8308749 5.5814852 362933.93 3 6
+Loop time of 0.240117 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 85000 485.77334 -3199.2545 0.0027767134 1.0665667 0.29916583 275 567 6.0069324 0.19102353 2.8308749 5.5814852 362933.93 3 6
+ 85014 485.77334 -3217.9148 0.0027767134 1.0665667 0.29916583 275 567 6.0069324 0.19099207 2.8308749 5.5814852 362933.93 3 6
+Loop time of 0.00642967 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 85000 485.77334 -3199.2545 0.0027767134 1.0665667 0.29916583 275 567 6.0069324 0.19102353 2.8308749 5.5814852 362933.93 3 6
+ 86000 520.32504 -3197.8586 0.34074416 2719.857 0.16931052 572 403 6.0069324 0.19181395 2.8308749 5.5814852 366756.98 3 6
+Loop time of 0.23899 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 86000 520.32504 -3197.8586 0.34074416 2719.857 0.16931052 572 403 6.0069324 0.19181395 2.8308749 5.5814852 366756.98 3 6
+ 86014 520.32504 -3217.9156 0.34074416 2719.857 0.16931052 572 403 6.0069324 0.19178273 2.8308749 5.5814852 366756.98 3 6
+Loop time of 0.00667548 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 86000 520.32504 -3197.8586 0.34074416 2719.857 0.16931052 572 403 6.0069324 0.19181395 2.8308749 5.5814852 366756.98 3 6
+ 87000 492.06505 -3198.9245 0.35508545 3794.0215 0.16150733 282 284 6.0069324 0.19096552 2.8308749 5.5814852 370757.69 3 6
+Loop time of 0.241176 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 87000 492.06505 -3198.9245 0.35508545 3794.0215 0.16150733 282 284 6.0069324 0.19096552 2.8308749 5.5814852 370757.69 3 6
+ 87014 492.06505 -3217.9141 0.35508545 3794.0215 0.16150733 282 284 6.0069324 0.19093479 2.8308749 5.5814852 370757.69 3 6
+Loop time of 0.00634283 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 87000 492.06505 -3198.9245 0.35508545 3794.0215 0.16150733 282 284 6.0069324 0.19096552 2.8308749 5.5814852 370757.69 3 6
+ 88000 519.1972 -3199.3527 0.27684477 617.26171 0.20041941 411 416 6.0069324 0.19025 2.8308749 5.5814852 375119.46 3 6
+Loop time of 0.239888 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 88000 519.1972 -3199.3527 0.27684477 617.26171 0.20041941 411 416 6.0069324 0.19025 2.8308749 5.5814852 375119.46 3 6
+ 88014 519.1972 -3217.9152 0.27684477 617.26171 0.20041941 411 416 6.0069324 0.19021974 2.8308749 5.5814852 375119.46 3 6
+Loop time of 0.00669366 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 88000 519.1972 -3199.3527 0.27684477 617.26171 0.20041941 411 416 6.0069324 0.19025 2.8308749 5.5814852 375119.46 3 6
+ 89000 524.26014 -3198.5355 0.3001416 1059.9631 0.18966948 432 431 6.0069324 0.19220225 2.8308749 5.5814852 375708.76 3 6
+Loop time of 0.241238 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 89000 524.26014 -3198.5355 0.3001416 1059.9631 0.18966948 432 431 6.0069324 0.19220225 2.8308749 5.5814852 375708.76 3 6
+ 89014 524.26014 -3217.9158 0.3001416 1059.9631 0.18966948 432 431 6.0069324 0.19217202 2.8308749 5.5814852 375708.76 3 6
+Loop time of 0.00632095 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 89000 524.26014 -3198.5355 0.3001416 1059.9631 0.18966948 432 431 6.0069324 0.19220225 2.8308749 5.5814852 375708.76 3 6
+ 90000 498.11952 -3200.0434 0.2737435 574.39407 0.20180726 96 141 6.0069324 0.19212222 2.8308749 5.5814852 380021.68 3 6
+Loop time of 0.240092 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 90000 498.11952 -3200.0434 0.2737435 574.39407 0.20180726 96 141 6.0069324 0.19212222 2.8308749 5.5814852 380021.68 3 6
+ 90013 498.11952 -3217.9105 0.2737435 574.39407 0.20180726 96 141 6.0069324 0.19209448 2.8308749 5.5814852 380021.68 3 6
+Loop time of 0.00614023 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 90000 498.11952 -3200.0434 0.2737435 574.39407 0.20180726 96 141 6.0069324 0.19212222 2.8308749 5.5814852 380021.68 3 6
+ 91000 518.719 -3198.4974 0 1 0.38452588 128 139 6.0069324 0.19137363 2.8308749 5.5814852 386325.64 3 6
+Loop time of 0.240887 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 91000 518.719 -3198.4974 0 1 0.38452588 128 139 6.0069324 0.19137363 2.8308749 5.5814852 386325.64 3 6
+ 91015 518.719 -3217.9166 0 1 0.38452588 128 139 6.0069324 0.19134209 2.8308749 5.5814852 386325.64 3 6
+Loop time of 0.00709724 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 91000 518.719 -3198.4974 0 1 0.38452588 128 139 6.0069324 0.19137363 2.8308749 5.5814852 386325.64 3 6
+ 92000 489.88256 -3197.3306 0.22381505 180.28261 0.22296478 554 556 6.0069324 0.19186957 2.8308749 5.5814852 387621.28 3 6
+Loop time of 0.241415 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 92000 489.88256 -3197.3306 0.22381505 180.28261 0.22296478 554 556 6.0069324 0.19186957 2.8308749 5.5814852 387621.28 3 6
+ 92014 489.88256 -3217.9165 0.22381505 180.28261 0.22296478 554 556 6.0069324 0.19184037 2.8308749 5.5814852 387621.28 3 6
+Loop time of 0.00761282 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 92000 489.88256 -3197.3306 0.22381505 180.28261 0.22296478 554 556 6.0069324 0.19186957 2.8308749 5.5814852 387621.28 3 6
+ 93000 470.86218 -3199.1842 0 1 0.35506745 275 567 6.0069324 0.19339785 2.8308749 5.5814852 388253.6 3 6
+Loop time of 0.242326 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 93000 470.86218 -3199.1842 0 1 0.35506745 275 567 6.0069324 0.19339785 2.8308749 5.5814852 388253.6 3 6
+ 93015 470.86218 -3217.9141 0 1 0.35506745 275 567 6.0069324 0.19336666 2.8308749 5.5814852 388253.6 3 6
+Loop time of 0.006814 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 93000 470.86218 -3199.1842 0 1 0.35506745 275 567 6.0069324 0.19339785 2.8308749 5.5814852 388253.6 3 6
+ 94000 500.15102 -3200.7696 0.21997392 164.90621 0.2245099 547 552 6.0069324 0.19425532 2.8308749 5.5814852 390879.44 3 6
+Loop time of 0.239427 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 94000 500.15102 -3200.7696 0.21997392 164.90621 0.2245099 547 552 6.0069324 0.19425532 2.8308749 5.5814852 390879.44 3 6
+ 94014 500.15102 -3217.9143 0.21997392 164.90621 0.2245099 547 552 6.0069324 0.19422639 2.8308749 5.5814852 390879.44 3 6
+Loop time of 0.00671053 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 94000 500.15102 -3200.7696 0.21997392 164.90621 0.2245099 547 552 6.0069324 0.19425532 2.8308749 5.5814852 390879.44 3 6
+ 95000 490.13908 -3196.2455 0.24009629 263.06397 0.21629301 404 411 6.0069324 0.19329474 2.8308749 5.5814852 393723.55 3 6
+Loop time of 0.240334 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 95000 490.13908 -3196.2455 0.24009629 263.06397 0.21629301 404 411 6.0069324 0.19329474 2.8308749 5.5814852 393723.55 3 6
+ 95014 490.13908 -3217.9156 0.24009629 263.06397 0.21629301 404 411 6.0069324 0.19326626 2.8308749 5.5814852 393723.55 3 6
+Loop time of 0.00659347 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 95000 490.13908 -3196.2455 0.24009629 263.06397 0.21629301 404 411 6.0069324 0.19329474 2.8308749 5.5814852 393723.55 3 6
+ 96000 487.33226 -3198.9357 0 1 0.37635306 275 567 6.0069324 0.19283333 2.8308749 5.5814852 397503.57 3 6
+Loop time of 0.239501 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 96000 487.33226 -3198.9357 0 1 0.37635306 275 567 6.0069324 0.19283333 2.8308749 5.5814852 397503.57 3 6
+ 96016 487.33226 -3217.9155 0 1 0.37635306 275 567 6.0069324 0.1928012 2.8308749 5.5814852 397503.57 3 6
+Loop time of 0.00752759 on 4 procs for 16 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 96000 487.33226 -3198.9357 0 1 0.37635306 275 567 6.0069324 0.19283333 2.8308749 5.5814852 397503.57 3 6
+ 97000 474.12539 -3199.8196 0.35035926 3399.8667 0.16411988 543 577 6.0069324 0.19291753 2.8308749 5.5814852 402607.83 3 6
+Loop time of 0.241445 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 97000 474.12539 -3199.8196 0.35035926 3399.8667 0.16411988 543 577 6.0069324 0.19291753 2.8308749 5.5814852 402607.83 3 6
+ 97014 474.12539 -3217.9109 0.35035926 3399.8667 0.16411988 543 577 6.0069324 0.19288969 2.8308749 5.5814852 402607.83 3 6
+Loop time of 0.00657606 on 4 procs for 14 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 97000 474.12539 -3199.8196 0.35035926 3399.8667 0.16411988 543 577 6.0069324 0.19291753 2.8308749 5.5814852 402607.83 3 6
+ 98000 529.81368 -3198.9595 0.31966379 1667.4989 0.18016803 219 257 6.0069324 0.19226531 2.8308749 5.5814852 408103.05 3 6
+Loop time of 0.239002 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 98000 529.81368 -3198.9595 0.31966379 1667.4989 0.18016803 219 257 6.0069324 0.19226531 2.8308749 5.5814852 408103.05 3 6
+ 98013 529.81368 -3217.9152 0.31966379 1667.4989 0.18016803 219 257 6.0069324 0.1922398 2.8308749 5.5814852 408103.05 3 6
+Loop time of 0.00612688 on 4 procs for 13 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 98000 529.81368 -3198.9595 0.31966379 1667.4989 0.18016803 219 257 6.0069324 0.19226531 2.8308749 5.5814852 408103.05 3 6
+ 99000 521.70465 -3199.4429 0.069318452 4.9968747 0.27842895 404 399 6.0069324 0.19121212 2.8308749 5.5814852 410506.47 3 6
+Loop time of 0.239787 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 99000 521.70465 -3199.4429 0.069318452 4.9968747 0.27842895 404 399 6.0069324 0.19121212 2.8308749 5.5814852 410506.47 3 6
+ 99015 521.70465 -3217.9162 0.069318452 4.9968747 0.27842895 404 399 6.0069324 0.19118315 2.8308749 5.5814852 410506.47 3 6
+Loop time of 0.00708294 on 4 procs for 15 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 99000 521.70465 -3199.4429 0.069318452 4.9968747 0.27842895 404 399 6.0069324 0.19121212 2.8308749 5.5814852 410506.47 3 6
+ 100000 513.67972 -3199.6382 0.37912459 6628.3181 0.14750449 554 556 6.0069324 0.19018 2.8308749 5.5814852 415873.98 3 6
+Loop time of 0.239291 on 4 procs for 1000 steps with 577 atoms
+
+Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
+ 100000 513.67972 -3199.6382 0.37912459 6628.3181 0.14750449 554 556 6.0069324 0.19018 2.8308749 5.5814852 415873.98 3 6
+ 100015 513.67972 -3217.9139 0.37912459 6628.3181 0.14750449 554 556 6.0069324 0.19015148 2.8308749 5.5814852 415873.98 3 6
+Loop time of 0.00685054 on 4 procs for 15 steps with 577 atoms
+
+Final hyper stats ...
+
+Cummulative quantities for fix hyper:
+ hyper time = 415874
+ event timesteps = 3
+ # of atoms in events = 6
+Quantities for this hyper run:
+ event timesteps = 3
+ # of atoms in events = 6
+ max length of any bond = 5.58149
+ max drift distance of any atom = 2.83087
+ fraction of steps & bonds with zero bias = 0.19018
+Current quantities:
+ ave bonds/atom = 6.00693
+
+Loop time of 25.9832 on 4 procs for 100000 steps with 577 atoms
+
+Performance: 1662.613 ns/day, 0.014 hours/ns, 3848.641 timesteps/s
+100.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+Hyper stats:
+ Dynamics time (%) = 24.8121 (95.4928)
+ Quench time (%) = 0.715868 (2.75512)
+ Other time (%) = 0.879782 (3.38596)
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 17.954 | 18.433 | 18.794 | 8.4 | 70.94
+Neigh | 1.4147 | 1.4662 | 1.5092 | 2.9 | 5.64
+Comm | 2.0975 | 2.2026 | 2.3076 | 5.6 | 8.48
+Output | 0.0030999 | 0.0031937 | 0.003444 | 0.3 | 0.01
+Modify | 2.6366 | 2.9984 | 3.4835 | 19.3 | 11.54
+Other | | 0.8798 | | | 3.39
+
+Nlocal: 144.25 ave 150 max 139 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Nghost: 533.25 ave 538 max 527 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Neighs: 3359.25 ave 3495 max 3245 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+
+Total # of neighbors = 13437
+Ave neighs/atom = 23.2877
+Neighbor list builds = 10069
+Dangerous builds = 0
+Total wall time: 0:00:26
diff --git a/examples/hyper/log.10Oct18.hyper.local.g++.16 b/examples/hyper/log.10Oct18.hyper.local.g++.16
new file mode 100644
index 0000000000000000000000000000000000000000..480fcf0248c2d05c84afb5dce2c24f3f1f5b36a9
--- /dev/null
+++ b/examples/hyper/log.10Oct18.hyper.local.g++.16
@@ -0,0 +1,993 @@
+LAMMPS (10 Oct 2018)
+# 3d EAM surface for local HD
+
+# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92
+# hop event on (100) surface is same distance
+# exchange event is 2 atoms moving same distance
+
+variable Tequil index 400.0
+variable Vmax index 0.4
+variable qfactor index 0.3
+variable cutbond index 3.2
+variable Dcut index 10.0
+variable cutevent index 1.1
+variable alpha index 200.0
+variable boost index 4000.0
+variable ghostcut index 12.0
+variable steps index 1500
+variable nevent index 100
+variable nx index 8
+variable ny index 8
+variable zoom index 1.8
+variable seed index 826626413
+variable tol index 1.0e-15
+variable add index 37K
+
+units metal
+atom_style atomic
+atom_modify map array
+boundary p p p
+comm_modify cutoff ${ghostcut}
+comm_modify cutoff 12.0
+
+lattice fcc 3.92
+Lattice spacing in x,y,z = 3.92 3.92 3.92
+region box block 0 6 0 6 0 4
+create_box 2 box
+Created orthogonal box = (0 0 0) to (23.52 23.52 15.68)
+ 2 by 4 by 2 MPI processor grid
+create_atoms 1 box
+Created 576 atoms
+ Time spent = 0.00108504 secs
+
+mass * 1.0
+
+change_box all z final -0.1 5.0 boundary p p f
+ orthogonal box = (0 0 -0.392) to (23.52 23.52 19.6)
+
+# replicate in xy
+
+replicate ${nx} ${ny} 1
+replicate 8 ${ny} 1
+replicate 8 8 1
+ orthogonal box = (0 0 -0.392) to (188.16 188.16 19.6)
+ 4 by 4 by 1 MPI processor grid
+ 36864 atoms
+ Time spent = 0.0028758 secs
+
+# add adatoms
+
+include adatoms.list.${add}
+include adatoms.list.37K
+create_atoms 1 single 27.5 9.5 4
+Created 1 atoms
+ Time spent = 0.000183105 secs
+create_atoms 1 single 16 9 4
+Created 1 atoms
+ Time spent = 0.000178099 secs
+create_atoms 1 single 10 12 4
+Created 1 atoms
+ Time spent = 0.000179768 secs
+create_atoms 1 single 31 44 4
+Created 1 atoms
+ Time spent = 0.000184059 secs
+create_atoms 1 single 13 17 4
+Created 1 atoms
+ Time spent = 0.000173807 secs
+create_atoms 1 single 8.5 28.5 4
+Created 1 atoms
+ Time spent = 0.000167847 secs
+create_atoms 1 single 23 26 4
+Created 1 atoms
+ Time spent = 0.000179052 secs
+create_atoms 1 single 38 27 4
+Created 1 atoms
+ Time spent = 0.000169992 secs
+create_atoms 1 single 37.5 4.5 4
+Created 1 atoms
+ Time spent = 0.000166178 secs
+create_atoms 1 single 41.5 47.5 4
+Created 1 atoms
+ Time spent = 0.000172138 secs
+create_atoms 1 single 20.5 37.5 4
+Created 1 atoms
+ Time spent = 0.000165939 secs
+create_atoms 1 single 5 8 4
+Created 1 atoms
+ Time spent = 0.00018096 secs
+create_atoms 1 single 2.5 16.5 4
+Created 1 atoms
+ Time spent = 0.000165939 secs
+create_atoms 1 single 38.5 45.5 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 9 0 4
+Created 1 atoms
+ Time spent = 0.000168085 secs
+create_atoms 1 single 39 32 4
+Created 1 atoms
+ Time spent = 0.000170946 secs
+create_atoms 1 single 45.5 11.5 4
+Created 1 atoms
+ Time spent = 0.00018096 secs
+create_atoms 1 single 40 0 4
+Created 1 atoms
+ Time spent = 0.000168085 secs
+create_atoms 1 single 44.5 2.5 4
+Created 1 atoms
+ Time spent = 0.000165939 secs
+create_atoms 1 single 4.5 44.5 4
+Created 1 atoms
+ Time spent = 0.000168085 secs
+create_atoms 1 single 24.5 13.5 4
+Created 1 atoms
+ Time spent = 0.000165939 secs
+create_atoms 1 single 47.5 23.5 4
+Created 1 atoms
+ Time spent = 0.00018096 secs
+create_atoms 1 single 1 20 4
+Created 1 atoms
+ Time spent = 0.000166893 secs
+create_atoms 1 single 38.5 31.5 4
+Created 1 atoms
+ Time spent = 0.000168085 secs
+create_atoms 1 single 12.5 12.5 4
+Created 1 atoms
+ Time spent = 0.000169992 secs
+create_atoms 1 single 2 27 4
+Created 1 atoms
+ Time spent = 0.000188828 secs
+create_atoms 1 single 21 5 4
+Created 1 atoms
+ Time spent = 0.000174999 secs
+create_atoms 1 single 47 12 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 32.5 46.5 4
+Created 1 atoms
+ Time spent = 0.000165939 secs
+create_atoms 1 single 9.5 40.5 4
+Created 1 atoms
+ Time spent = 0.000166893 secs
+create_atoms 1 single 8.5 2.5 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 41.5 22.5 4
+Created 1 atoms
+ Time spent = 0.000174046 secs
+create_atoms 1 single 29 11 4
+Created 1 atoms
+ Time spent = 0.000166893 secs
+create_atoms 1 single 3.5 3.5 4
+Created 1 atoms
+ Time spent = 0.000165224 secs
+create_atoms 1 single 5 21 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 46.5 31.5 4
+Created 1 atoms
+ Time spent = 0.000166178 secs
+create_atoms 1 single 35 46 4
+Created 1 atoms
+ Time spent = 0.000183105 secs
+create_atoms 1 single 40.5 41.5 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 10 22 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 43.5 14.5 4
+Created 1 atoms
+ Time spent = 0.000169992 secs
+create_atoms 1 single 42 42 4
+Created 1 atoms
+ Time spent = 0.000165939 secs
+create_atoms 1 single 4 26 4
+Created 1 atoms
+ Time spent = 0.000174999 secs
+create_atoms 1 single 19 34 4
+Created 1 atoms
+ Time spent = 0.000163078 secs
+create_atoms 1 single 33 9 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 0.5 45.5 4
+Created 1 atoms
+ Time spent = 0.000163078 secs
+create_atoms 1 single 30.5 32.5 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 25.5 5.5 4
+Created 1 atoms
+ Time spent = 0.000178099 secs
+create_atoms 1 single 47.5 39.5 4
+Created 1 atoms
+ Time spent = 0.000165939 secs
+create_atoms 1 single 15 13 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 21 21 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 14 28 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 9 34 4
+Created 1 atoms
+ Time spent = 0.000174999 secs
+create_atoms 1 single 7 38 4
+Created 1 atoms
+ Time spent = 0.000175953 secs
+create_atoms 1 single 11 35 4
+Created 1 atoms
+ Time spent = 0.000154972 secs
+create_atoms 1 single 20.5 45.5 4
+Created 1 atoms
+ Time spent = 0.000156879 secs
+create_atoms 1 single 30.5 31.5 4
+Created 1 atoms
+ Time spent = 0.000159979 secs
+create_atoms 1 single 32.5 2.5 4
+Created 1 atoms
+ Time spent = 0.000166178 secs
+create_atoms 1 single 21.5 3.5 4
+Created 1 atoms
+ Time spent = 0.000157833 secs
+create_atoms 1 single 23 12 4
+Created 1 atoms
+ Time spent = 0.000155926 secs
+create_atoms 1 single 4.5 33.5 4
+Created 1 atoms
+ Time spent = 0.000156879 secs
+create_atoms 1 single 46 43 4
+Created 1 atoms
+ Time spent = 0.000155926 secs
+create_atoms 1 single 42.5 45.5 4
+Created 1 atoms
+ Time spent = 0.000156879 secs
+create_atoms 1 single 4.5 10.5 4
+Created 1 atoms
+ Time spent = 0.000158072 secs
+create_atoms 1 single 33.5 15.5 4
+Created 1 atoms
+ Time spent = 0.000157833 secs
+create_atoms 1 single 24 5 4
+Created 1 atoms
+ Time spent = 0.000154018 secs
+create_atoms 1 single 13 16 4
+Created 1 atoms
+ Time spent = 0.000158072 secs
+create_atoms 1 single 16.5 23.5 4
+Created 1 atoms
+ Time spent = 0.000156164 secs
+create_atoms 1 single 45.5 28.5 4
+Created 1 atoms
+ Time spent = 0.000247002 secs
+create_atoms 1 single 44.5 5.5 4
+Created 1 atoms
+ Time spent = 0.000156164 secs
+create_atoms 1 single 27.5 46.5 4
+Created 1 atoms
+ Time spent = 0.000155926 secs
+create_atoms 1 single 44.5 12.5 4
+Created 1 atoms
+ Time spent = 0.000157833 secs
+create_atoms 1 single 12 41 4
+Created 1 atoms
+ Time spent = 0.000156879 secs
+create_atoms 1 single 6 4 4
+Created 1 atoms
+ Time spent = 0.0001688 secs
+create_atoms 1 single 31.5 10.5 4
+Created 1 atoms
+ Time spent = 0.00015521 secs
+create_atoms 1 single 1 44 4
+Created 1 atoms
+ Time spent = 0.000154972 secs
+create_atoms 1 single 31 4 4
+Created 1 atoms
+ Time spent = 0.000156879 secs
+create_atoms 1 single 21 33 4
+Created 1 atoms
+ Time spent = 0.000156879 secs
+create_atoms 1 single 3 33 4
+Created 1 atoms
+ Time spent = 0.000164032 secs
+create_atoms 1 single 15 10 4
+Created 1 atoms
+ Time spent = 0.0001719 secs
+create_atoms 1 single 28.5 22.5 4
+Created 1 atoms
+ Time spent = 0.000153065 secs
+create_atoms 1 single 43 1 4
+Created 1 atoms
+ Time spent = 0.000155926 secs
+create_atoms 1 single 3.5 0.5 4
+Created 1 atoms
+ Time spent = 0.000154972 secs
+create_atoms 1 single 41 37 4
+Created 1 atoms
+ Time spent = 0.000153065 secs
+create_atoms 1 single 18.5 43.5 4
+Created 1 atoms
+ Time spent = 0.000213146 secs
+create_atoms 1 single 17 27 4
+Created 1 atoms
+ Time spent = 0.000159979 secs
+create_atoms 1 single 3 5 4
+Created 1 atoms
+ Time spent = 0.000153065 secs
+create_atoms 1 single 18.5 23.5 4
+Created 1 atoms
+ Time spent = 0.000154972 secs
+create_atoms 1 single 31.5 14.5 4
+Created 1 atoms
+ Time spent = 0.000154972 secs
+create_atoms 1 single 41 31 4
+Created 1 atoms
+ Time spent = 0.000155926 secs
+create_atoms 1 single 22 3 4
+Created 1 atoms
+ Time spent = 0.00015521 secs
+create_atoms 1 single 14.5 40.5 4
+Created 1 atoms
+ Time spent = 0.000154018 secs
+create_atoms 1 single 9 38 4
+Created 1 atoms
+ Time spent = 0.000154018 secs
+create_atoms 1 single 36 42 4
+Created 1 atoms
+ Time spent = 0.000155926 secs
+create_atoms 1 single 33 22 4
+Created 1 atoms
+ Time spent = 0.000163078 secs
+create_atoms 1 single 15.5 47.5 4
+Created 1 atoms
+ Time spent = 0.000154972 secs
+create_atoms 1 single 3 0 4
+Created 1 atoms
+ Time spent = 0.000154972 secs
+create_atoms 1 single 25.5 27.5 4
+Created 1 atoms
+ Time spent = 0.000176907 secs
+create_atoms 1 single 2.5 28.5 4
+Created 1 atoms
+ Time spent = 0.000154972 secs
+create_atoms 1 single 29.5 28.5 4
+Created 1 atoms
+ Time spent = 0.000162125 secs
+create_atoms 1 single 44.5 18.5 4
+Created 1 atoms
+ Time spent = 0.000152826 secs
+create_atoms 1 single 26 40 4
+Created 1 atoms
+ Time spent = 0.000155926 secs
+create_atoms 1 single 41 27 4
+Created 1 atoms
+ Time spent = 0.000158072 secs
+create_atoms 1 single 39.5 5.5 4
+Created 1 atoms
+ Time spent = 0.000155926 secs
+create_atoms 1 single 3 38 4
+Created 1 atoms
+ Time spent = 0.000152826 secs
+create_atoms 1 single 35 29 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 11 19 4
+Created 1 atoms
+ Time spent = 0.000164986 secs
+create_atoms 1 single 18 1 4
+Created 1 atoms
+ Time spent = 0.000146866 secs
+create_atoms 1 single 39.5 40.5 4
+Created 1 atoms
+ Time spent = 0.000146866 secs
+create_atoms 1 single 46 17 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 1.5 23.5 4
+Created 1 atoms
+ Time spent = 0.000154018 secs
+create_atoms 1 single 28.5 23.5 4
+Created 1 atoms
+ Time spent = 0.000145912 secs
+create_atoms 1 single 10 28 4
+Created 1 atoms
+ Time spent = 0.000159979 secs
+create_atoms 1 single 19 47 4
+Created 1 atoms
+ Time spent = 0.000148058 secs
+create_atoms 1 single 10.5 16.5 4
+Created 1 atoms
+ Time spent = 0.000147104 secs
+create_atoms 1 single 38 45 4
+Created 1 atoms
+ Time spent = 0.000144958 secs
+create_atoms 1 single 42.5 41.5 4
+Created 1 atoms
+ Time spent = 0.000161886 secs
+create_atoms 1 single 47.5 42.5 4
+Created 1 atoms
+ Time spent = 0.000147104 secs
+create_atoms 1 single 38 7 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 10 44 4
+Created 1 atoms
+ Time spent = 0.000145912 secs
+create_atoms 1 single 29.5 27.5 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 45 30 4
+Created 1 atoms
+ Time spent = 0.000145912 secs
+create_atoms 1 single 3 9 4
+Created 1 atoms
+ Time spent = 0.000154018 secs
+create_atoms 1 single 8.5 35.5 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 24 44 4
+Created 1 atoms
+ Time spent = 0.000145912 secs
+create_atoms 1 single 47 4 4
+Created 1 atoms
+ Time spent = 0.000144958 secs
+create_atoms 1 single 7.5 8.5 4
+Created 1 atoms
+ Time spent = 0.000144958 secs
+create_atoms 1 single 32.5 41.5 4
+Created 1 atoms
+ Time spent = 0.000157833 secs
+create_atoms 1 single 0.5 34.5 4
+Created 1 atoms
+ Time spent = 0.000145912 secs
+create_atoms 1 single 11 8 4
+Created 1 atoms
+ Time spent = 0.000147104 secs
+create_atoms 1 single 2 40 4
+Created 1 atoms
+ Time spent = 0.000144958 secs
+create_atoms 1 single 25 24 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 47.5 6.5 4
+Created 1 atoms
+ Time spent = 0.000147104 secs
+create_atoms 1 single 39.5 28.5 4
+Created 1 atoms
+ Time spent = 0.000154972 secs
+create_atoms 1 single 17 21 4
+Created 1 atoms
+ Time spent = 0.000164032 secs
+create_atoms 1 single 32 43 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 16.5 29.5 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 34 34 4
+Created 1 atoms
+ Time spent = 0.000145912 secs
+create_atoms 1 single 11.5 3.5 4
+Created 1 atoms
+ Time spent = 0.000154018 secs
+create_atoms 1 single 39 22 4
+Created 1 atoms
+ Time spent = 0.000144958 secs
+create_atoms 1 single 24.5 36.5 4
+Created 1 atoms
+ Time spent = 0.000144958 secs
+create_atoms 1 single 33 31 4
+Created 1 atoms
+ Time spent = 0.000144958 secs
+create_atoms 1 single 35.5 35.5 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 14.5 34.5 4
+Created 1 atoms
+ Time spent = 0.000146866 secs
+create_atoms 1 single 34 28 4
+Created 1 atoms
+ Time spent = 0.000153065 secs
+create_atoms 1 single 37 41 4
+Created 1 atoms
+ Time spent = 0.000145912 secs
+create_atoms 1 single 33 46 4
+Created 1 atoms
+ Time spent = 0.000144958 secs
+create_atoms 1 single 27.5 28.5 4
+Created 1 atoms
+ Time spent = 0.000145197 secs
+create_atoms 1 single 40.5 22.5 4
+Created 1 atoms
+ Time spent = 0.000150919 secs
+create_atoms 1 single 27.5 1.5 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 12 2 4
+Created 1 atoms
+ Time spent = 0.000151873 secs
+create_atoms 1 single 36 43 4
+Created 1 atoms
+ Time spent = 0.000144005 secs
+create_atoms 1 single 28.5 9.5 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 20.5 25.5 4
+Created 1 atoms
+ Time spent = 0.000144958 secs
+create_atoms 1 single 3 3 4
+Created 1 atoms
+ Time spent = 0.000144005 secs
+create_atoms 1 single 38 33 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 3 20 4
+Created 1 atoms
+ Time spent = 0.000154972 secs
+create_atoms 1 single 35 11 4
+Created 1 atoms
+ Time spent = 0.000145912 secs
+create_atoms 1 single 5 25 4
+Created 1 atoms
+ Time spent = 0.000144005 secs
+create_atoms 1 single 36.5 6.5 4
+Created 1 atoms
+ Time spent = 0.000144005 secs
+create_atoms 1 single 19.5 24.5 4
+Created 1 atoms
+ Time spent = 0.000236988 secs
+create_atoms 1 single 27 41 4
+Created 1 atoms
+ Time spent = 0.000169992 secs
+create_atoms 1 single 39.5 11.5 4
+Created 1 atoms
+ Time spent = 0.000138998 secs
+create_atoms 1 single 21.5 2.5 4
+Created 1 atoms
+ Time spent = 0.000136852 secs
+create_atoms 1 single 46.5 15.5 4
+Created 1 atoms
+ Time spent = 0.000138998 secs
+create_atoms 1 single 13 24 4
+Created 1 atoms
+ Time spent = 0.000137091 secs
+create_atoms 1 single 11 37 4
+Created 1 atoms
+ Time spent = 0.000144005 secs
+create_atoms 1 single 11.5 31.5 4
+Created 1 atoms
+ Time spent = 0.000144958 secs
+create_atoms 1 single 47 0 4
+Created 1 atoms
+ Time spent = 0.000138044 secs
+create_atoms 1 single 25.5 17.5 4
+Created 1 atoms
+ Time spent = 0.00014019 secs
+create_atoms 1 single 32 11 4
+Created 1 atoms
+ Time spent = 0.000138044 secs
+create_atoms 1 single 8 17 4
+Created 1 atoms
+ Time spent = 0.000138044 secs
+create_atoms 1 single 27.5 12.5 4
+Created 1 atoms
+ Time spent = 0.000137806 secs
+create_atoms 1 single 25 7 4
+Created 1 atoms
+ Time spent = 0.000146151 secs
+create_atoms 1 single 25.5 37.5 4
+Created 1 atoms
+ Time spent = 0.000139952 secs
+create_atoms 1 single 12 15 4
+Created 1 atoms
+ Time spent = 0.000138044 secs
+create_atoms 1 single 1 7 4
+Created 1 atoms
+ Time spent = 0.000138998 secs
+create_atoms 1 single 18.5 47.5 4
+Created 1 atoms
+ Time spent = 0.000138044 secs
+create_atoms 1 single 5 38 4
+Created 1 atoms
+ Time spent = 0.000136852 secs
+create_atoms 1 single 42 19 4
+Created 1 atoms
+ Time spent = 0.000149012 secs
+create_atoms 1 single 30.5 7.5 4
+Created 1 atoms
+ Time spent = 0.000138044 secs
+create_atoms 1 single 42.5 7.5 4
+Created 1 atoms
+ Time spent = 0.000138998 secs
+create_atoms 1 single 26.5 18.5 4
+Created 1 atoms
+ Time spent = 0.000153065 secs
+create_atoms 1 single 18.5 1.5 4
+Created 1 atoms
+ Time spent = 0.000137091 secs
+create_atoms 1 single 41.5 10.5 4
+Created 1 atoms
+ Time spent = 0.000140905 secs
+
+# define frozen substrate and mobile atoms
+
+region base block INF INF INF INF 0 1.8
+set region base type 2
+ 18432 settings made for type
+group base type 2
+18432 atoms in group base
+group mobile type 1
+18616 atoms in group mobile
+
+# pair style
+
+pair_style eam/alloy
+pair_coeff * * ptvoterlammps.eam Pt Pt
+
+neighbor 0.5 bin
+neigh_modify every 1 delay 5 check yes
+
+fix 1 mobile nve
+fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes
+fix 2 mobile langevin 400.0 ${Tequil} 1.0 ${seed} zero yes
+fix 2 mobile langevin 400.0 400.0 1.0 ${seed} zero yes
+fix 2 mobile langevin 400.0 400.0 1.0 826626413 zero yes
+
+timestep 0.005
+
+compute tmobile mobile temp
+
+thermo 100
+thermo_modify temp tmobile
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:488)
+
+# thermal equilibration
+
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 5 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 6.07583
+ ghost atom cutoff = 12
+ binsize = 3.03792, bins = 62 62 7
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair eam/alloy, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.359 | 3.359 | 3.36 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 0 -206220.22 0 -206220.22 -52155.664
+ 100 188.18127 -206044.43 0 -205591.63 -25068.83
+ 200 274.34464 -205860.78 0 -205200.66 -40191.797
+ 300 325.66286 -205750.01 0 -204966.4 -31510.222
+ 400 352.48242 -205675.42 0 -204827.28 -35058.064
+ 500 370.88571 -205619.66 0 -204727.25 -32735.022
+ 600 388.62129 -205592.87 0 -204657.78 -33904.556
+ 700 389.54874 -205579.73 0 -204642.4 -32769.852
+ 800 395.56074 -205576.82 0 -204625.03 -33755.948
+ 900 398.03458 -205564.48 0 -204606.74 -32777.103
+ 1000 401.24089 -205562.85 0 -204597.4 -33785.341
+Loop time of 4.3687 on 16 procs for 1000 steps with 37048 atoms
+
+Performance: 98.885 ns/day, 0.243 hours/ns, 228.901 timesteps/s
+98.4% CPU use with 16 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 3.2988 | 3.3828 | 3.4667 | 2.3 | 77.43
+Neigh | 0.20856 | 0.23127 | 0.24382 | 1.9 | 5.29
+Comm | 0.33313 | 0.45075 | 0.55485 | 9.2 | 10.32
+Output | 0.00042987 | 0.00044042 | 0.00049591 | 0.0 | 0.01
+Modify | 0.18811 | 0.28363 | 0.36798 | 9.7 | 6.49
+Other | | 0.01983 | | | 0.45
+
+Nlocal: 2315.5 ave 2332 max 2297 min
+Histogram: 2 0 0 3 4 0 2 1 2 2
+Nghost: 3186.31 ave 3205 max 3170 min
+Histogram: 2 1 3 0 2 3 2 1 0 2
+Neighs: 55590.9 ave 56174 max 55103 min
+Histogram: 2 2 1 1 4 1 3 0 0 2
+
+Total # of neighbors = 889454
+Ave neighs/atom = 24.0082
+Neighbor list builds = 105
+Dangerous builds = 0
+reset_timestep 0
+
+# pin base so will not move during quenches
+
+fix freeze base setforce 0.0 0.0 0.0
+
+# event detection
+
+compute event all event/displace ${cutevent}
+compute event all event/displace 1.1
+
+# hyper/local
+
+fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
+fix HL mobile hyper/local 3.2 ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
+fix HL mobile hyper/local 3.2 0.3 ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
+fix HL mobile hyper/local 3.2 0.3 0.4 ${Tequil} ${Dcut} ${alpha} ${boost}
+fix HL mobile hyper/local 3.2 0.3 0.4 400.0 ${Dcut} ${alpha} ${boost}
+fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 ${alpha} ${boost}
+fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 ${boost}
+fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 4000.0
+
+# thermo output
+
+thermo_style custom step temp pe f_HL f_HL[*]
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705)
+
+thermo_modify lost ignore
+thermo_modify temp tmobile
+WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:488)
+
+thermo ${nevent}
+thermo 100
+
+# dump
+
+region substrate block INF INF INF INF 1.8 3.8
+region adatoms block INF INF INF INF 3.8 INF
+variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
+
+dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
+dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
+dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
+
+# run
+
+hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
+hyper 1500 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
+hyper 1500 100 HL event min ${tol} ${tol} 1000 1000 dump 1
+hyper 1500 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1
+hyper 1500 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1
+WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:133)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 6.07583
+ ghost atom cutoff = 12
+ binsize = 3.03792, bins = 62 62 7
+ 2 neighbor lists, perpetual/occasional/extra = 1 1 0
+ (1) pair eam/alloy, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/3d/newton
+ bin: standard
+ (2) fix hyper/local, occasional
+ attributes: full, newton on, cut 10
+ pair build: full/bin/atomonly
+ stencil: full/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.566 | 7.567 | 7.567 Mbytes
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 0 401.24089 -205562.85 0 0 0 1 0 0 0 0 0 0 0 0 4e+19 0 0 0 0 0 0 0 0 0 0 0
+ 77 401.24089 -206534.96 0 0 0 1 0 0 0 0 0 0 0 0 4e+19 0 0 0 0 0 0 0 1540 0 0 0
+Loop time of 0.540347 on 16 procs for 77 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 0 401.24089 -205562.85 23.271302 74 0.18753621 1 6.0138739 703.62325 0 0.55802338 3.5350432 0 0 0 4e+19 10.115141 10.115141 0 0 0 0 0 0 0 0 0
+ 100 399.15639 -205546.21 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0
+Loop time of 0.579085 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 100 399.15639 -205546.21 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0
+ 184 399.15639 -206534.96 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 49.934783 0.21714886 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 3680 0 0 0
+Loop time of 0.556056 on 16 procs for 84 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 100 399.15639 -205546.21 22.903938 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0
+ 200 403.01717 -205543.17 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0
+Loop time of 0.581214 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 200 403.01717 -205543.17 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0
+ 275 403.01717 -206534.96 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 66.145455 0.29040418 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 5500 0 0 0
+Loop time of 0.481812 on 16 procs for 75 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 200 403.01717 -205543.17 21.115577 91 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0
+ 300 399.01963 -205541.46 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0
+Loop time of 0.5757 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 300 399.01963 -205541.46 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0
+ 377 399.01963 -206534.96 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 73.225464 0.31760598 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 7540 0 0 0
+Loop time of 0.514907 on 16 procs for 77 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 300 399.01963 -205541.46 19.137003 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0
+ 400 398.15351 -205544.87 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0
+Loop time of 0.577371 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 400 398.15351 -205544.87 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0
+ 471 398.15351 -206534.96 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 78.163482 0.33881076 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 9420 0 0 0
+Loop time of 0.465473 on 16 procs for 71 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 400 398.15351 -205544.87 20.470689 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0
+ 500 400.29399 -205544.98 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0907861 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0
+Loop time of 0.579188 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 500 400.29399 -205544.98 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0907861 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0
+ 577 400.29399 -206534.96 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0910651 4.0779385 79.710572 0.3455768 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 11540 0 0 0
+Loop time of 0.502193 on 16 procs for 77 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 500 400.29399 -205544.98 17.051107 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0910651 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0
+ 600 400.96099 -205544.56 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0
+Loop time of 0.694955 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 600 400.96099 -205544.56 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0
+ 680 400.96099 -206534.96 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 81.188235 0.35174818 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 13600 0 0 0
+Loop time of 0.529041 on 16 procs for 80 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 600 400.96099 -205544.56 20.904088 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0
+ 700 397.78618 -205534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 1.1853748 4.1995704 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 0 0 0
+Loop time of 0.590093 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 700 397.78618 -205534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 1.2139704 4.1995704 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 0 0 0
+ 790 397.78618 -206534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 2.2107138 4.1995704 81.625316 0.35310868 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 15800 0 0 0
+Loop time of 0.594281 on 16 procs for 90 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 700 397.78618 -205534.96 20.236364 94 0.51088027 0.39757442 6.0138739 703.62325 0.061146951 2.2107138 4.205089 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 1 2 6
+ 800 399.66919 -205547.44 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.2107138 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 1 2 6
+Loop time of 0.583824 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 800 399.66919 -205547.44 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.2107138 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 1 2 6
+ 872 399.66919 -206535.54 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.3177682 4.3041291 84.739679 0.36548679 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 17440 1 2 6
+Loop time of 0.46886 on 16 procs for 72 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 800 399.66919 -205547.44 21.2852 94 0.44964213 0.39739855 6.0138739 703.62325 0.06556778 2.3177682 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 2 4 13
+ 900 401.5853 -205544.22 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13
+Loop time of 0.585137 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 900 401.5853 -205544.22 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13
+ 975 401.5853 -206535.54 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 84.939487 0.36762438 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 19500 2 4 13
+Loop time of 0.502012 on 16 procs for 75 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 900 401.5853 -205544.22 19.307938 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13
+ 1000 395.06218 -205526.35 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13
+Loop time of 0.588597 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1000 395.06218 -205526.35 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13
+ 1083 395.06218 -206535.54 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 85.421053 0.36763584 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 21660 2 4 13
+Loop time of 0.543222 on 16 procs for 83 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1000 395.06218 -205526.35 17.514191 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13
+ 1100 400.04484 -205545.92 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 2 4 13
+Loop time of 0.590075 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1100 400.04484 -205545.92 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 2 4 13
+ 1177 400.04484 -206535.53 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 86.464741 0.37201529 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 23540 2 4 13
+Loop time of 0.500839 on 16 procs for 77 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1100 400.04484 -205545.92 19.518413 89 0.429675 0.39705701 6.0137119 703.6043 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 3 6 19
+ 1200 400.7462 -205543.2 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19
+Loop time of 0.583971 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1200 400.7462 -205543.2 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19
+ 1277 400.7462 -206535.53 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 86.806578 0.37396584 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 25540 3 6 19
+Loop time of 0.509118 on 16 procs for 77 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1200 400.7462 -205543.2 21.169281 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19
+ 1300 398.53702 -205539.33 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19
+Loop time of 0.587306 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1300 398.53702 -205539.33 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19
+ 1375 398.53702 -206535.53 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 87.455273 0.37616341 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 27500 3 6 19
+Loop time of 0.483781 on 16 procs for 75 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1300 398.53702 -205539.33 21.35787 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19
+ 1400 402.80537 -205549.3 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19
+Loop time of 0.586411 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1400 402.80537 -205549.3 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19
+ 1471 402.80537 -206535.53 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 88.193746 0.37856948 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 29420 3 6 19
+Loop time of 0.473799 on 16 procs for 71 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1400 402.80537 -205549.3 19.481632 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19
+ 1500 402.0803 -205537.7 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 92.857333 0.39767858 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 30000 3 6 19
+Loop time of 0.587342 on 16 procs for 100 steps with 37048 atoms
+
+Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
+ 1500 402.0803 -205537.7 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 92.857333 0.39767858 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 30000 3 6 19
+ 1574 402.0803 -206535.53 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 88.491741 0.37898213 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 31480 3 6 19
+Loop time of 0.493982 on 16 procs for 74 steps with 37048 atoms
+
+Final hyper stats ...
+
+Cummulative quantities for fix hyper:
+ hyper time = 30000
+ event timesteps = 3
+ # of atoms in events = 6
+Quantities for this hyper run:
+ event timesteps = 3
+ # of atoms in events = 6
+ max length of any bond = 4.4266
+ max drift distance of any atom = 2.31777
+ fraction of steps & bonds with zero bias = 0.0704091
+Current quantities:
+ ave bonds/atom = 6.01371
+Cummulative quantities specific tofix hyper/local:
+ # of new bonds formed = 19
+ max bonds/atom = 13
+Quantities for this hyper run specific to fix hyper/local:
+ ave boosted bonds/step = 92.8573
+ ave boost coeff of all bonds = 0.397679
+ max boost coeff of any bond = 0.414894
+ min boost coeff of any bond = 0.383728
+ max dist from my box of any non-maxstrain bond ghost atom = 10.333
+ max dist from my box of any bond ghost atom = 10.3858
+ count of ghost bond neighbors not found on reneighbor steps = 0
+ lost bond partners = 0
+ ave bias coeff for lost bond partners = 0
+ bias overlaps = 0
+ non-matching bias coeffs = 0
+ CPU time for bond builds = 0.044807
+Current quantities specific to fix hyper/local:
+ neighbor bonds/bond = 703.604
+ ave boost coeff for all bonds = 0.396356
+
+Loop time of 17.9972 on 16 procs for 1500 steps with 37048 atoms
+
+Performance: 36.006 ns/day, 0.667 hours/ns, 83.346 timesteps/s
+120.7% CPU use with 16 MPI tasks x no OpenMP threads
+
+Hyper stats:
+ Dynamics time (%) = 8.87027 (49.2869)
+ Quench time (%) = 8.15972 (45.3388)
+ Other time (%) = 1.2212 (6.78552)
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 11.6 | 11.848 | 12.043 | 3.9 | 65.83
+Neigh | 0.50025 | 0.52638 | 0.55163 | 2.1 | 2.92
+Comm | 0.34528 | 0.49905 | 0.66742 | 13.3 | 2.77
+Output | 0.0021305 | 0.0021461 | 0.0022686 | 0.1 | 0.01
+Modify | 3.7498 | 3.9009 | 3.9786 | 2.8 | 21.67
+Other | | 1.221 | | | 6.79
+
+Nlocal: 2315.5 ave 2361 max 2267 min
+Histogram: 1 1 0 4 2 1 3 3 0 1
+Nghost: 3187.88 ave 3236 max 3141 min
+Histogram: 1 0 3 2 2 1 4 1 1 1
+Neighs: 53950.6 ave 54989 max 53049 min
+Histogram: 2 0 3 2 1 2 4 1 0 1
+FullNghs: 542951 ave 554654 max 533224 min
+Histogram: 1 2 3 1 2 2 2 2 0 1
+
+Total # of neighbors = 8687214
+Ave neighs/atom = 234.485
+Neighbor list builds = 165
+Dangerous builds = 0
+Total wall time: 0:00:22
diff --git a/examples/hyper/ptvoterlammps.eam b/examples/hyper/ptvoterlammps.eam
new file mode 100644
index 0000000000000000000000000000000000000000..780f76c0da12227cf29d249c748909dc68c08a91
--- /dev/null
+++ b/examples/hyper/ptvoterlammps.eam
@@ -0,0 +1,1206 @@
+lammps potential file (eam alloy format) generated from Voter potential
+lammps potential file (eam alloy format) generated from Voter potential
+lammps potential file (eam alloy format) generated from Voter potential
+ 1 Pt
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+ -2.2182730115208014E-03 -2.1394370395889152E-03 -2.0619450946281971E-03 -1.9858007656984133E-03 -1.9110077157872534E-03
+ -1.8375696961361525E-03 -1.7654905375815498E-03 -1.6947741510671120E-03 -1.6254245445518915E-03 -1.5574457747856839E-03
+ -1.4908419871572812E-03 -1.4256174168409731E-03 -1.3617763816940150E-03 -1.2993232827254663E-03 -1.2382626291110701E-03
+ -1.1785989600311189E-03 -1.1203369237339556E-03 -1.0634812580326339E-03 -1.0080367866066684E-03 -9.5400842076401131E-04
+ -9.0140118793710210E-04 -8.5022012924092000E-04 -8.0047041617514855E-04 -7.5215730894083140E-04 -7.0528615703063216E-04
+ -6.5986240833289570E-04 -6.1589161180824158E-04 -5.7337934617433719E-04 -5.3233132268808961E-04 -4.9275334489641825E-04
+ -4.5465130924078601E-04 -4.1803122336462527E-04 -3.8289917505971571E-04 -3.4926130474767855E-04 -3.1712388540632973E-04
+ -2.8649328609160160E-04 -2.5737597258467665E-04 -2.2977853658448654E-04 -2.0370762342668324E-04 -1.7916996052592366E-04
+ -1.5617240581148456E-04 -1.3472191728999613E-04 -1.1482555374110526E-04 -9.6490516451555139E-05 -7.9724028435615066E-05
+ -6.4533430652102954E-05 -5.0926190526629250E-05 -3.8909879791844062E-05 -2.8492175228713986E-05 -1.9680914484799163E-05
+ -1.2483919917062078E-05 -6.9091738703023757E-06 -2.9647791926142165E-06 -6.5894750892967649E-07 1.1936520306921770E-16
diff --git a/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..eae1ad021d31596573d43adedf2157009038a58b
--- /dev/null
+++ b/src/REPLICA/fix_event_hyper.cpp
@@ -0,0 +1,95 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cstdlib>
+#include <cstring>
+#include "fix_event_hyper.h"
+#include "atom.h"
+#include "update.h"
+#include "domain.h"
+#include "neighbor.h"
+#include "comm.h"
+#include "universe.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixEventHyper::FixEventHyper(LAMMPS *lmp, int narg, char **arg) :
+ FixEvent(lmp, narg, arg)
+{
+ if (narg != 3) error->all(FLERR,"Illegal fix event command");
+
+ restart_global = 1;
+
+ event_number = 0;
+ event_timestep = update->ntimestep;
+ clock = 0;
+}
+
+/* ----------------------------------------------------------------------
+ save current atom coords as an event (via call to base class)
+ called when an event occurs in some replica
+ set event_timestep = when event occurred in a particular replica
+ update clock = elapsed time since last event, across all replicas
+------------------------------------------------------------------------- */
+
+void FixEventHyper::store_event_hyper(bigint ntimestep, int delta_clock)
+{
+ store_event();
+ event_timestep = ntimestep;
+ clock += delta_clock;
+ event_number++;
+}
+
+/* ----------------------------------------------------------------------
+ pack entire state of Fix into one write
+------------------------------------------------------------------------- */
+
+void FixEventHyper::write_restart(FILE *fp)
+{
+ int n = 0;
+ double list[6];
+ list[n++] = event_number;
+ list[n++] = event_timestep;
+ list[n++] = clock;
+ list[n++] = replica_number;
+ list[n++] = correlated_event;
+ list[n++] = ncoincident;
+
+ if (comm->me == 0) {
+ int size = n * sizeof(double);
+ fwrite(&size,sizeof(int),1,fp);
+ fwrite(list,sizeof(double),n,fp);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ use state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixEventHyper::restart(char *buf)
+{
+ int n = 0;
+ double *list = (double *) buf;
+
+ event_number = static_cast<int> (list[n++]);
+ event_timestep = static_cast<bigint> (list[n++]);
+ clock = static_cast<bigint> (list[n++]);
+ replica_number = static_cast<int> (list[n++]);
+ correlated_event = static_cast<int> (list[n++]);
+ ncoincident = static_cast<int> (list[n++]);
+}
diff --git a/src/REPLICA/fix_event_hyper.h b/src/REPLICA/fix_event_hyper.h
new file mode 100644
index 0000000000000000000000000000000000000000..4c5d4a93eeab46d0204ddaec02a4d3192eabb6bd
--- /dev/null
+++ b/src/REPLICA/fix_event_hyper.h
@@ -0,0 +1,60 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(EVENT/HYPER,FixEventHyper)
+
+#else
+
+#ifndef LMP_FIX_EVENT_HYPER_H
+#define LMP_FIX_EVENT_HYPER_H
+
+#include "fix_event.h"
+
+namespace LAMMPS_NS {
+
+class FixEventHyper : public FixEvent {
+ public:
+ int event_number; // event counter
+ bigint event_timestep; // timestep of last event on any replica
+ bigint clock; // total elapsed timesteps across all replicas
+ int replica_number; // replica where last event occured
+ int correlated_event; // 1 if last event was correlated, 0 otherwise
+ int ncoincident; // # of simultaneous events on different replicas
+
+ FixEventHyper(class LAMMPS *, int, char **);
+ ~FixEventHyper() {}
+
+ void write_restart(FILE *);
+ void restart(char *);
+
+ // methods specific to FixEventHyper, invoked by hyper
+
+ void store_event_hyper(bigint, int);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/REPLICA/fix_hyper.cpp b/src/REPLICA/fix_hyper.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..829d4b2474049e4b30386c359a1c944d13cb527e
--- /dev/null
+++ b/src/REPLICA/fix_hyper.cpp
@@ -0,0 +1,35 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cstring>
+#include "fix_hyper.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+FixHyper::FixHyper(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) {}
+
+/* ----------------------------------------------------------------------
+ extract hyper flag setting for all Fixes that perform hyperdynamics
+------------------------------------------------------------------------- */
+
+void *FixHyper::extract(const char *str, int &dim)
+{
+ dim = 0;
+ if (strcmp(str,"hyperflag") == 0) {
+ return &hyperflag;
+ }
+ return NULL;
+}
+
diff --git a/src/REPLICA/fix_hyper.h b/src/REPLICA/fix_hyper.h
new file mode 100644
index 0000000000000000000000000000000000000000..7cb6cadf8f5bb2d81573c53b93783cd7a4dc982e
--- /dev/null
+++ b/src/REPLICA/fix_hyper.h
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_FIX_HYPER_H
+#define LMP_FIX_HYPER_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixHyper : public Fix {
+ public:
+ FixHyper(class LAMMPS *, int, char **);
+ virtual ~FixHyper() {}
+ void *extract(const char *, int &);
+
+ // must be provided by child class
+
+ virtual void init_hyper() = 0;
+ virtual void build_bond_list(int) = 0;
+ virtual double query(int) = 0;
+
+ protected:
+ int hyperflag;
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d119083a3bdd020af9f6c9493a8e9efd8656a703
--- /dev/null
+++ b/src/REPLICA/fix_hyper_global.cpp
@@ -0,0 +1,500 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cmath>
+#include <cstdio>
+#include <cstring>
+#include "fix_hyper_global.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "domain.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "neigh_list.h"
+#include "modify.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+#define DELTA 16384
+#define VECLEN 5
+
+// NOTE: count/output # of timesteps on which bias is non-zero
+// NOTE: should there be a virial contribution from boosted bond?
+// NOTE: allow newton off? see Note in pre_reverse()
+
+/* ---------------------------------------------------------------------- */
+
+FixHyperGlobal::FixHyperGlobal(LAMMPS *lmp, int narg, char **arg) :
+ FixHyper(lmp, narg, arg), blist(NULL), xold(NULL), tagold(NULL)
+{
+ if (atom->map_style == 0)
+ error->all(FLERR,"Fix hyper/global command requires atom map");
+
+ if (narg != 7) error->all(FLERR,"Illegal fix hyper/global command");
+
+ hyperflag = 1;
+ scalar_flag = 1;
+ vector_flag = 1;
+ size_vector = 11;
+ global_freq = 1;
+ extscalar = 0;
+ extvector = 0;
+
+ cutbond = force->numeric(FLERR,arg[3]);
+ qfactor = force->numeric(FLERR,arg[4]);
+ vmax = force->numeric(FLERR,arg[5]);
+ tequil = force->numeric(FLERR,arg[6]);
+
+ if (cutbond < 0.0 || qfactor <= 0.0 || vmax < 0.0 || tequil <= 0.0)
+ error->all(FLERR,"Illegal fix hyper/global command");
+
+ invqfactorsq = 1.0 / (qfactor*qfactor);
+ cutbondsq = cutbond*cutbond;
+ beta = 1.0 / (force->boltz * tequil);
+
+ maxbond = 0;
+ nblocal = 0;
+ blist = NULL;
+
+ maxold = 0;
+ xold = NULL;
+ tagold = NULL;
+
+ me = comm->me;
+ firstflag = 1;
+ bcastflag = 0;
+ for (int i = 0; i < VECLEN; i++) outvec[i] = 0.0;
+
+ nevent = 0;
+ nevent_atom = 0;
+ t_hyper = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixHyperGlobal::~FixHyperGlobal()
+{
+ memory->sfree(blist);
+ memory->destroy(xold);
+ memory->destroy(tagold);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixHyperGlobal::setmask()
+{
+ int mask = 0;
+ mask |= PRE_NEIGHBOR;
+ mask |= PRE_FORCE;
+ mask |= PRE_REVERSE;
+ mask |= THERMO_ENERGY;
+ return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperGlobal::init_hyper()
+{
+ maxdriftsq = 0.0;
+ maxbondlen = 0.0;
+ nobias = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperGlobal::init()
+{
+ if (force->newton_pair == 0)
+ error->all(FLERR,"Hyper global requires newton pair on");
+
+ dt = update->dt;
+
+ // need an occasional half neighbor list
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->pair = 0;
+ neighbor->requests[irequest]->fix = 1;
+ neighbor->requests[irequest]->occasional = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperGlobal::init_list(int /* id */, NeighList *ptr)
+{
+ list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperGlobal::setup_pre_neighbor()
+{
+ pre_neighbor();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperGlobal::setup_pre_reverse(int eflag, int vflag)
+{
+ // no increment in nobias or hyper time when pre-run forces are calculated
+
+ int nobias_hold = nobias;
+ double t_hyper_hold = t_hyper;
+
+ pre_reverse(eflag,vflag);
+
+ nobias = nobias_hold;
+ t_hyper = t_hyper_hold;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperGlobal::pre_neighbor()
+{
+ int m,iold,jold,ilocal,jlocal;
+ double distsq;
+
+ // reset local IDs for owned bond atoms, since atoms have migrated
+ // uses xold and tagold from when bonds were created
+ // must be done after ghost atoms are setup via comm->borders()
+
+ double **x = atom->x;
+
+ int flag = 0;
+
+ for (m = 0; m < nblocal; m++) {
+ iold = blist[m].iold;
+ jold = blist[m].jold;
+ ilocal = atom->map(tagold[iold]);
+ jlocal = atom->map(tagold[jold]);
+ ilocal = domain->closest_image(xold[iold],ilocal);
+ jlocal = domain->closest_image(xold[iold],jlocal);
+ blist[m].i = ilocal;
+ blist[m].j = jlocal;
+
+ if (ilocal < 0 || jlocal < 0) flag++;
+ else {
+ distsq = MathExtra::distsq3(x[ilocal],xold[iold]);
+ maxdriftsq = MAX(distsq,maxdriftsq);
+ }
+ }
+
+ if (flag) error->one(FLERR,"Fix hyper/global bond atom not found");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperGlobal::pre_reverse(int /* eflag */, int /* vflag */)
+{
+ int i,j,m,imax,jmax;
+ double delx,dely,delz;
+ double r,r0,estrain,rmax,r0max,emax,dt_boost;
+ double vbias,fbias,fbiasr;
+
+ // compute current strain of each owned bond
+ // emax = maximum strain of any bond I own
+ // imax,jmax = local indices of my 2 atoms in that bond
+
+ double **x = atom->x;
+ emax = 0.0;
+
+ for (m = 0; m < nblocal; m++) {
+ i = blist[m].i;
+ j = blist[m].j;
+ delx = x[i][0] - x[j][0];
+ dely = x[i][1] - x[j][1];
+ delz = x[i][2] - x[j][2];
+ r = sqrt(delx*delx + dely*dely + delz*delz);
+ maxbondlen = MAX(r,maxbondlen);
+ r0 = blist[m].r0;
+ estrain = fabs(r-r0) / r0;
+
+ if (estrain > emax) {
+ emax = estrain;
+ rmax = r;
+ r0max = r0;
+ imax = i;
+ jmax = j;
+ }
+ }
+
+ // perform Allreduce() on pairme = double/int pair
+ // finds max strain and what proc owns it
+ // owner = proc that owns that bond
+
+ pairme.value = emax;
+ pairme.proc = me;
+ MPI_Allreduce(&pairme,&pairall,1,MPI_DOUBLE_INT,MPI_MAXLOC,world);
+ owner = pairall.proc;
+
+ bcastflag = 1;
+
+ // all procs acquire t_hyper from owner proc
+ // MPI_Bcast call by owner proc is below
+
+ for (int i = 0; i < VECLEN; i++) outvec[i] = 0.0;
+
+ if (owner != me) {
+ MPI_Bcast(&t_hyper,1,MPI_DOUBLE,owner,world);
+ return;
+ }
+
+ // I own the bond with max strain
+ // compute Vbias and apply force to atoms imax,jmax
+ // NOTE: logic would need to be different for newton off
+
+ double **f = atom->f;
+
+ vbias = fbias = 0.0;
+ dt_boost = 1.0;
+
+ if (emax < qfactor) {
+ vbias = vmax * (1.0 - emax*emax*invqfactorsq);
+ fbias = 2.0 * vmax * emax / (qfactor*qfactor * r0max);
+ dt_boost = exp(beta*vbias);
+
+ delx = x[imax][0] - x[jmax][0];
+ dely = x[imax][1] - x[jmax][1];
+ delz = x[imax][2] - x[jmax][2];
+
+ fbiasr = fbias / rmax;
+ f[imax][0] += delx*fbiasr;
+ f[imax][1] += dely*fbiasr;
+ f[imax][2] += delz*fbiasr;
+
+ f[jmax][0] -= delx*fbiasr;
+ f[jmax][1] -= dely*fbiasr;
+ f[jmax][2] -= delz*fbiasr;
+ } else nobias++;
+
+ // output quantities
+
+ outvec[0] = vbias;
+ outvec[1] = dt_boost;
+ outvec[2] = emax;
+ outvec[3] = atom->tag[imax];
+ outvec[4] = atom->tag[jmax];
+
+ t_hyper += dt_boost*dt;
+ MPI_Bcast(&t_hyper,1,MPI_DOUBLE,owner,world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperGlobal::build_bond_list(int natom)
+{
+ int i,j,ii,jj,inum,jnum;
+ double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ if (natom) {
+ nevent++;
+ nevent_atom += natom;
+ }
+
+ // trigger neighbor list build
+
+ neighbor->build_one(list);
+
+ // identify bonds assigned to each owned atom
+ // do not create a bond between two non-group atoms
+
+ double **x = atom->x;
+ int *mask = atom->mask;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ nblocal = 0;
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+
+ // skip if neither atom I or J are in fix group
+
+ if (!(mask[i] & groupbit) && !(mask[j] & groupbit)) continue;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ if (rsq < cutbondsq) {
+ if (nblocal == maxbond) grow_bond();
+ blist[nblocal].i = i;
+ blist[nblocal].j = j;
+ blist[nblocal].iold = i;
+ blist[nblocal].jold = j;
+ blist[nblocal].r0 = sqrt(rsq);
+ nblocal++;
+ }
+ }
+ }
+
+ // store IDs and coords for owned+ghost atoms at time of bond creation
+ // realloc xold and tagold as needed
+
+ if (atom->nmax > maxold) {
+ memory->destroy(xold);
+ memory->destroy(tagold);
+ maxold = atom->nmax;
+ memory->create(xold,maxold,3,"hyper/global:xold");
+ memory->create(tagold,maxold,"hyper/global:tagold");
+ }
+
+ tagint *tag = atom->tag;
+ int nall = atom->nlocal + atom->nghost;
+
+ for (i = 0; i < nall; i++) {
+ xold[i][0] = x[i][0];
+ xold[i][1] = x[i][1];
+ xold[i][2] = x[i][2];
+ tagold[i] = tag[i];
+ }
+}
+
+/* ----------------------------------------------------------------------
+ grow bond list by a chunk
+------------------------------------------------------------------------- */
+
+void FixHyperGlobal::grow_bond()
+{
+ // NOTE: could add int arg to do initial large alloc:
+ // maxbond = maxbond/DELTA * DELTA; maxbond += DELTA;
+
+ maxbond += DELTA;
+ if (maxbond < 0 || maxbond > MAXSMALLINT)
+ error->one(FLERR,"Fix hyper/local per-processor bond count is too big");
+ blist = (OneBond *)
+ memory->srealloc(blist,maxbond*sizeof(OneBond),"hyper/local:blist");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double FixHyperGlobal::compute_scalar()
+{
+ if (bcastflag) {
+ MPI_Bcast(outvec,VECLEN,MPI_DOUBLE,owner,world);
+ bcastflag = 0;
+ }
+ return outvec[0];
+}
+
+/* ---------------------------------------------------------------------- */
+
+double FixHyperGlobal::compute_vector(int i)
+{
+ if (bcastflag) {
+ MPI_Bcast(outvec,VECLEN,MPI_DOUBLE,owner,world);
+ bcastflag = 0;
+ }
+
+ // 11 vector outputs returned for i = 0-10
+
+ // i = 0 = boost factor on this step
+ // i = 1 = max strain of any bond on this step
+ // i = 2 = ID of atom I in max-strain bond on this step
+ // i = 3 = ID of atom J in max-strain bond on this step
+ // i = 4 = ave bonds/atom on this step
+
+ // i = 5 = fraction of steps with no bias during this run
+ // i = 6 = max drift of any atom during this run
+ // i = 7 = max bond length during this run
+
+ // i = 8 = cummulative hyper time since fix created
+ // i = 9 = cummulative # of event timesteps since fix created
+ // i = 10 = cummulative # of atoms in events since fix created
+
+ if (i == 0) return outvec[1];
+ if (i == 1) return outvec[2];
+ if (i == 2) return outvec[3];
+ if (i == 3) return outvec[4];
+
+ if (i == 4) {
+ int allbonds; // NOTE: bigint?
+ MPI_Allreduce(&nblocal,&allbonds,1,MPI_INT,MPI_SUM,world);
+ return 2.0*allbonds/atom->natoms;
+ }
+
+ if (i == 5) {
+ if (update->ntimestep == update->firststep) return 0.0;
+ int allnobias;
+ MPI_Allreduce(&nobias,&allnobias,1,MPI_INT,MPI_SUM,world);
+ return 1.0*allnobias / (update->ntimestep - update->firststep);
+ }
+
+ if (i == 6) {
+ double alldriftsq;
+ MPI_Allreduce(&maxdriftsq,&alldriftsq,1,MPI_DOUBLE,MPI_MAX,world);
+ return sqrt(alldriftsq);
+ }
+
+ if (i == 7) {
+ double allbondlen;
+ MPI_Allreduce(&maxbondlen,&allbondlen,1,MPI_DOUBLE,MPI_MAX,world);
+ return allbondlen;
+ }
+
+ if (i == 8) return t_hyper;
+ if (i == 9) return (double) nevent;
+ if (i == 10) return (double) nevent_atom;
+
+ return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+ wrapper on compute_vector()
+ used by hyper.cpp to call FixHyper
+------------------------------------------------------------------------- */
+
+double FixHyperGlobal::query(int i)
+{
+ if (i == 1) return compute_vector(8); // cummulative hyper time
+ if (i == 2) return compute_vector(9); // nevent
+ if (i == 3) return compute_vector(10); // nevent_atom
+ if (i == 4) return compute_vector(4); // ave bonds/atom
+ if (i == 5) return compute_vector(6); // maxdrift
+ if (i == 6) return compute_vector(7); // maxbondlen
+ if (i == 7) return compute_vector(5); // fraction with zero bias
+
+ error->all(FLERR,"Invalid query to fix hyper/global");
+
+ return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+ memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double FixHyperGlobal::memory_usage()
+{
+ double bytes = maxbond * sizeof(OneBond); // blist
+ return bytes;
+}
diff --git a/src/REPLICA/fix_hyper_global.h b/src/REPLICA/fix_hyper_global.h
new file mode 100644
index 0000000000000000000000000000000000000000..d8b1cef425032dcaa4ec8aef38dbaa1925d4ef2e
--- /dev/null
+++ b/src/REPLICA/fix_hyper_global.h
@@ -0,0 +1,110 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(hyper/global,FixHyperGlobal)
+
+#else
+
+#ifndef LMP_FIX_HYPER_GLOBAL_H
+#define LMP_FIX_HYPER_GLOBAL_H
+
+#include "fix_hyper.h"
+
+namespace LAMMPS_NS {
+
+class FixHyperGlobal : public FixHyper {
+ public:
+ FixHyperGlobal(class LAMMPS *, int, char **);
+ ~FixHyperGlobal();
+ int setmask();
+ void init();
+ void init_list(int, class NeighList *);
+ void setup_pre_neighbor();
+ void setup_pre_reverse(int, int);
+ void pre_neighbor();
+ void pre_reverse(int, int);
+ double compute_scalar();
+ double compute_vector(int);
+ double query(int);
+
+ double memory_usage();
+
+ // extra methods visible to callers
+
+ void init_hyper();
+ void build_bond_list(int);
+
+ private:
+ int me;
+ double cutbond,qfactor,vmax,tequil;
+
+ int firstflag,bcastflag,owner,nevent,nevent_atom;
+ double cutbondsq,beta,dt,t_hyper,invqfactorsq;
+ double outvec[5]; // same as VECLEN in *.cpp
+ double maxbondlen; // max length of any bond
+ double maxdriftsq; // max distance any atom drifts from original pos
+ int nobias; // # of steps when bias = 0, b/c bond too long
+
+ class NeighList *list;
+
+ // list of my owned bonds
+ // persists on a proc from one event until the next
+
+ int maxbond; // allocated size of blist
+
+ struct OneBond { // single IJ bond, atom I is owner
+ int i,j; // current local indices of 2 bond atoms
+ int iold,jold; // local indices when bonds were formed
+ double r0; // relaxed bond length
+ };
+
+ struct OneBond *blist; // list of owned bonds
+ int nblocal; // # of owned bonds
+
+ // coords and IDs of owned+ghost atoms when bonds were formed
+ // persists on a proc from one event until the next
+
+ int maxold; // allocated size of old atoms
+
+ double **xold; // coords of atoms when bonds were formed
+ tagint *tagold; // IDs of atoms when bonds were formed
+
+ // MPI data struct for finding bond with max strain via Allreduce
+
+ struct Two {
+ double value;
+ int proc;
+ };
+ Two pairme,pairall;
+
+ // internal methods
+
+ void grow_bond();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..dac88a8efa7e1fd3b92247b36e80c0c0497a888b
--- /dev/null
+++ b/src/REPLICA/fix_hyper_local.cpp
@@ -0,0 +1,1439 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU Gene<ral Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <mpi.h>
+#include <cmath>
+#include <cstdio>
+#include <cstring>
+#include "fix_hyper_local.h"
+#include "atom.h"
+#include "update.h"
+#include "force.h"
+#include "pair.h"
+#include "domain.h"
+#include "comm.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "neigh_list.h"
+#include "modify.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+#define DELTABOOST 16
+#define BOOSTINIT 1.0
+#define COEFFMAX 1.2
+#define BIG 1.0e20
+
+enum{STRAIN,STRAINREGION,BIASFLAG};
+enum{IGNORE,WARN,ERROR};
+
+/* ---------------------------------------------------------------------- */
+
+FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
+ FixHyper(lmp, narg, arg), old2now(NULL), xold(NULL), tagold(NULL),
+ bonds(NULL), numbond(NULL), maxstrain(NULL), maxstrain_region(NULL),
+ maxstrain_bondindex(NULL), biasflag(NULL), boost(NULL),
+ histo(NULL), allhisto(NULL)
+{
+ // error checks
+ // solution for tagint != int is to worry about storing
+ // local index vs global ID in same variable
+ // maybe need to declare them all tagint, not int
+
+ if (atom->map_style == 0)
+ error->all(FLERR,"Fix hyper/local command requires atom map");
+
+ if (sizeof(tagint) != sizeof(int))
+ error->all(FLERR,"Fix hyper/local requires tagint = int");
+
+ // parse args
+
+ if (narg < 10) error->all(FLERR,"Illegal fix hyper/local command");
+
+ hyperflag = 2;
+ scalar_flag = 1;
+ vector_flag = 1;
+ size_vector = 23;
+
+ global_freq = 1;
+ extscalar = 0;
+ extvector = 0;
+
+ cutbond = force->numeric(FLERR,arg[3]);
+ qfactor = force->numeric(FLERR,arg[4]);
+ vmax = force->numeric(FLERR,arg[5]);
+ tequil = force->numeric(FLERR,arg[6]);
+ dcut = force->numeric(FLERR,arg[7]);
+ alpha_user = force->numeric(FLERR,arg[8]);
+ boosttarget = force->numeric(FLERR,arg[9]);
+
+ if (cutbond < 0.0 || qfactor < 0.0 || vmax < 0.0 ||
+ tequil <= 0.0 || dcut <= 0.0 || alpha_user <= 0.0 || boosttarget < 1.0)
+ error->all(FLERR,"Illegal fix hyper/local command");
+
+ invqfactorsq = 1.0 / (qfactor*qfactor);
+ cutbondsq = cutbond*cutbond;
+ dcutsq = dcut*dcut;
+ beta = 1.0 / (force->boltz * tequil);
+
+ // optional args
+
+ histoflag = 0;
+ lostbond = IGNORE;
+ checkbias = 0;
+ checkcoeff = 0;
+
+ int iarg = 10;
+ while (iarg < narg) {
+ /* NOTE: do not enable this yet, need to think about it differently
+ if (strcmp(arg[iarg],"histo") == 0) {
+ if (iarg+5 > narg) error->all(FLERR,"Illegal fix hyper/local command");
+ histoflag = 1;
+ histo_every = force->inumeric(FLERR,arg[iarg+1]);
+ histo_count = force->inumeric(FLERR,arg[iarg+2]);
+ histo_delta = force->numeric(FLERR,arg[iarg+3]);
+ histo_print = force->inumeric(FLERR,arg[iarg+4]);
+ if (histo_every <= 0 || histo_count % 2 ||
+ histo_delta <= 0.0 || histo_print <= 0)
+ error->all(FLERR,"Illegal fix hyper/local command");
+ iarg += 5;
+ */
+
+ if (strcmp(arg[iarg],"lostbond") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal fix hyper/local command");
+ if (strcmp(arg[iarg+1],"error") == 0) lostbond = ERROR;
+ else if (strcmp(arg[iarg+1],"warn") == 0) lostbond = WARN;
+ else if (strcmp(arg[iarg+1],"ignore") == 0) lostbond = IGNORE;
+ else error->all(FLERR,"Illegal fix hyper/local command");
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"check/bias") == 0) {
+ if (iarg+3 > narg) error->all(FLERR,"Illegal fix hyper/local command");
+ checkbias = 1;
+ checkbias_every = force->inumeric(FLERR,arg[iarg+1]);
+ if (strcmp(arg[iarg+2],"error") == 0) checkbias_flag = ERROR;
+ else if (strcmp(arg[iarg+2],"warn") == 0) checkbias_flag = WARN;
+ else if (strcmp(arg[iarg+2],"ignore") == 0) checkbias_flag = IGNORE;
+ else error->all(FLERR,"Illegal fix hyper/local command");
+ iarg += 3;
+
+ } else if (strcmp(arg[iarg],"check/coeff") == 0) {
+ if (iarg+3 > narg) error->all(FLERR,"Illegal fix hyper/local command");
+ checkcoeff = 1;
+ checkcoeff_every = force->inumeric(FLERR,arg[iarg+1]);
+ if (strcmp(arg[iarg+2],"error") == 0) checkcoeff_flag = ERROR;
+ else if (strcmp(arg[iarg+2],"warn") == 0) checkcoeff_flag = WARN;
+ else if (strcmp(arg[iarg+2],"ignore") == 0) checkcoeff_flag = IGNORE;
+ else error->all(FLERR,"Illegal fix hyper/local command");
+ iarg += 3;
+
+ } else error->all(FLERR,"Illegal fix hyper/local command");
+ }
+
+ // per-atom data structs
+
+ maxbond = 0;
+ bonds = NULL;
+ numbond = NULL;
+ maxstrain = NULL;
+ maxstrain_region = NULL;
+ maxstrain_bondindex = NULL;
+ biasflag = NULL;
+
+ maxold = old_nall = 0;
+ old2now = NULL;
+ xold = NULL; // NOTE: don't really need except to monitor drift
+ tagold = NULL;
+
+ nboost = maxboost = 0;
+ boost = NULL;
+
+ // maxbondperatom = max # of bonds any atom is part of
+ // will be reset in bond_build()
+ // set comm size needed by this fix
+
+ maxbondperatom = 1;
+ comm_forward = 1;
+ comm_reverse = 1;
+
+ // perform initial allocation of atom-based arrays
+ // register with Atom class
+
+ grow_arrays(atom->nmax);
+ atom->add_callback(0);
+
+ me = comm->me;
+ firstflag = 1;
+
+ allbonds = 0;
+ allboost = 0.0;
+
+ starttime = update->ntimestep;
+ nostrainyet = 1;
+ nnewbond = 0;
+ nevent = 0;
+ nevent_atom = 0;
+ mybias = 0.0;
+
+ histo = allhisto = NULL;
+ if (histoflag) {
+ invhisto_delta = 1.0 / histo_delta;
+ histo_lo = 1.0 - (histo_count/2 * histo_delta);
+ histo = new bigint[histo_count+2];
+ allhisto = new bigint[histo_count+2];
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixHyperLocal::~FixHyperLocal()
+{
+ memory->destroy(bonds);
+ memory->destroy(numbond);
+
+ memory->destroy(maxstrain);
+ memory->destroy(maxstrain_region);
+ memory->destroy(maxstrain_bondindex);
+ memory->destroy(biasflag);
+
+ memory->destroy(old2now);
+ memory->destroy(xold);
+ memory->destroy(tagold);
+ memory->destroy(boost);
+ delete [] histo;
+ delete [] allhisto;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixHyperLocal::setmask()
+{
+ int mask = 0;
+ mask |= PRE_NEIGHBOR;
+ mask |= PRE_REVERSE;
+ mask |= MIN_PRE_NEIGHBOR;
+ mask |= THERMO_ENERGY;
+ return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::init_hyper()
+{
+ ghost_toofar = 0;
+ lostbond_partner = 0;
+ lostbond_coeff = 0.0;
+ checkbias_count = 0;
+ checkcoeff_count = 0;
+ maxdriftsq = 0.0;
+ maxbondlen = 0.0;
+ maxboostcoeff = 0.0;
+ minboostcoeff = BIG;
+ sumboostcoeff = 0.0;
+ nboost_running = 0;
+ nobias_running = 0;
+ rmaxever = 0.0;
+ rmaxeverbig = 0.0;
+
+ nbondbuild = 0;
+ time_bondbuild = 0.0;
+
+ if (histoflag) histo_steps = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::init()
+{
+ // for newton off, bond force bias will not be applied correctly
+ // bonds that straddle 2 procs
+ // warn if molecular system, since near-neighbors may not appear in neigh list
+ // user should not be including bonded atoms as hyper "bonds"
+
+ if (force->newton_pair == 0)
+ error->all(FLERR,"Hyper local requires newton pair on");
+
+ if (atom->molecular && me == 0)
+ error->warning(FLERR,"Hyper local for molecular systems "
+ "requires care in defining hyperdynamics bonds");
+
+ // cutghost = communication cutoff as calculated by Neighbor and Comm
+ // error if cutghost is smaller than Dcut
+ // warn if no drift distance added to cutghost
+
+ if (firstflag) {
+ double cutghost;
+ if (force->pair)
+ cutghost = MAX(force->pair->cutforce+neighbor->skin,comm->cutghostuser);
+ else
+ cutghost = comm->cutghostuser;
+
+ if (cutghost < dcut)
+ error->all(FLERR,"Fix hyper/local bond cutoff exceeds ghost atom range - "
+ "use comm_modify cutoff command");
+ if (cutghost < dcut+cutbond/2.0 && me == 0)
+ error->warning(FLERR,"Fix hyper/local ghost atom range "
+ "may not allow for atom drift between events");
+ }
+
+
+ alpha = update->dt / alpha_user;
+
+ // need an occasional full neighbor list with cutoff = Dcut
+ // do not need to include neigh skin in cutoff,
+ // b/c this list will be built every time bond_build() is called
+ // NOTE: what if pair style list cutoff > Dcut
+ // or what if neigh skin is huge?
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->pair = 0;
+ neighbor->requests[irequest]->fix = 1;
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+ neighbor->requests[irequest]->cut = 1;
+ neighbor->requests[irequest]->cutoff = dcut;
+ neighbor->requests[irequest]->occasional = 1;
+
+ // extra timing output
+
+ //timefirst = timesecond = timethird = timefourth = timefifth =
+ // timesixth = timeseventh = timetotal = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::init_list(int /* id */, NeighList *ptr)
+{
+ list = ptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::setup_pre_neighbor()
+{
+ // called for dynamics and minimization NOTE: check if min is needed?
+
+ pre_neighbor();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::setup_pre_reverse(int eflag, int vflag)
+{
+ // only called for dynamics, not minimization
+ // setupflag prevents boostostat update of boost coeffs in setup
+ // also prevents increments of nboost_running, nbias_running, sumboostcoeff
+
+ setupflag = 1;
+ pre_reverse(eflag,vflag);
+ setupflag = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::pre_neighbor()
+{
+ int i,m,n,ilocal,jlocal;
+
+ // convert global ID bond partners back to local indices
+ // need to use closest_image() so can calculate bond lengths
+ // error flag should not happen for a well-behaved system
+ // b/c are only looking up bond partners inside or near my sub-domain
+
+ double **x = atom->x;
+ int nlocal = atom->nlocal;
+
+ int missing = 0;
+ double missing_coeff = 0.0;
+
+ for (i = 0; i < nlocal; i++) {
+ n = numbond[i];
+ for (m = 0; m < n; m++) {
+ jlocal = atom->map(bonds[i][m].jtag);
+ if (jlocal >= 0) bonds[i][m].j = domain->closest_image(i,jlocal);
+ else {
+ bonds[i][m].j = -1;
+ missing++;
+ missing_coeff += bonds[i][m].boostcoeff;
+ if (lostbond != IGNORE) {
+ char str[128];
+ sprintf(str,"Fix hyper/local bond info missing for bond "
+ TAGINT_FORMAT "," TAGINT_FORMAT
+ " with coeff %g at step " BIGINT_FORMAT,
+ atom->tag[i],bonds[i][m].jtag,bonds[i][m].boostcoeff,
+ update->ntimestep);
+ if (lostbond == ERROR) error->one(FLERR,str);
+ if (lostbond == WARN) error->warning(FLERR,str);
+ }
+ }
+ }
+ }
+
+ lostbond_partner += missing;
+ lostbond_coeff += missing_coeff;
+
+ // set old2now to point to current local atom indices
+ // only necessary for tagold entries > 0
+ // because if tagold = 0, atom is not active in Dcut neighbor list
+ // must be done after atoms migrate and ghost atoms setup via comm->borders()
+ // does not matter if there are multiple ghost copies of a global ID
+ // since only need the ghost atom strain, not its coordinates
+ // NOTE: maybe need not use closest image, b/c old2now only used to access
+ // maxstrain values, which will be same for any copy of ghost atom ??
+ // also need it to compute maxdriftsq correctly when a proc spans a PBC
+
+ double distsq;
+
+ for (i = 0; i < old_nall; i++) {
+ if (tagold[i] == 0) continue;
+ ilocal = atom->map(tagold[i]);
+ ilocal = domain->closest_image(xold[i],ilocal);
+ old2now[i] = ilocal;
+
+ if (ilocal >= 0) {
+ distsq = MathExtra::distsq3(x[ilocal],xold[i]);
+ maxdriftsq = MAX(distsq,maxdriftsq);
+ } else ghost_toofar++;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */)
+{
+ int i,j,m,ii,jj,inum,jnum,iold,jold,nbond,bondindex;
+ tagint itag,jtag;
+ double xtmp,ytmp,ztmp,delx,dely,delz;
+ double r,r0,estrain,emax,vbias,fbias,fbiasr,boostcoeff;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ //double time1,time2,time3,time4,time5,time6,time7,time8;
+ //time1 = MPI_Wtime();
+
+ // compute current maxstrain and maxstrain_bond for each owned atom
+ // use per-atom full bond list
+ // this is double-calculating for IJ and JI bonds
+ // could compute once, but would have to find/store index of JI bond
+ // order two I,J atoms consistently for IJ and JI calcs
+ // to insure no round-off issue when comparing maxstrain values of I,J
+
+ double **x = atom->x;
+ tagint *tag = atom->tag;
+ int nlocal = atom->nlocal;
+
+ int mybonds = 0;
+ nostrainyet = 0;
+
+ for (i = 0; i < nlocal; i++) {
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itag = tag[i];
+ emax = 0.0;
+ bondindex = -1;
+ jtag = 0;
+
+ nbond = numbond[i];
+ mybonds += nbond;
+ for (m = 0; m < nbond; m++) {
+ j = bonds[i][m].j;
+ if (j < 0) continue;
+ jtag = bonds[i][m].jtag;
+ r0 = bonds[i][m].r0;
+ if (itag < jtag) {
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ } else {
+ delx = x[j][0] - xtmp;
+ dely = x[j][1] - ytmp;
+ delz = x[j][2] - ztmp;;
+ }
+ r = sqrt(delx*delx + dely*dely + delz*delz);
+ maxbondlen = MAX(r,maxbondlen);
+ estrain = fabs(r-r0) / r0;
+ if (estrain > emax) {
+ emax = estrain;
+ bondindex = m;
+ }
+ }
+ maxstrain[i] = emax;
+ maxstrain_bondindex[i] = bondindex;
+ }
+
+ //time2 = MPI_Wtime();
+
+ // forward comm to acquire maxstrain of all ghost atoms
+
+ commflag = STRAIN;
+ comm->forward_comm_fix(this);
+
+ //time3 = MPI_Wtime();
+
+ // use original Dcut neighbor list to check maxstrain of all neighbor atoms
+ // set maxstrain_region of I atoms = maxstrain of I and all J neighs
+ // neighbor list has old indices for IJ b/c reneighboring may have occurred
+ // use old2now[] to convert to current indices
+ // if neighbor is not currently known (too far away),
+ // then assume it was part of an event and its strain = qfactor
+ // this double loop sets maxstrain_region of mostly owned atoms
+ // but possibly some ghost atoms as well
+
+ int nall = nlocal + atom->nghost;
+ for (i = 0; i < nall; i++) maxstrain_region[i] = 0.0;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // find largest distance from subbox that a ghost atom is with strain < qfactor
+
+ double rmax = rmaxever;
+ double rmaxbig = rmaxeverbig;
+ double *sublo = domain->sublo;
+ double *subhi = domain->subhi;
+
+ for (ii = 0; ii < inum; ii++) {
+ iold = ilist[ii];
+ jlist = firstneigh[iold];
+ jnum = numneigh[iold];
+
+ // I and J may be ghost atoms
+ // will always know I b/c atoms do not drift that far
+ // but may no longer know J if hops outside cutghost
+ // in that case, assume it performed an event, its strain = qfactor
+
+ i = old2now[iold];
+ emax = maxstrain[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ jold = jlist[jj];
+ j = old2now[jold];
+ if (j >= 0) emax = MAX(emax,maxstrain[j]);
+ else {
+ emax = MAX(emax,qfactor);
+ continue;
+ }
+
+ if (j >= nlocal) {
+ if (x[j][0] < sublo[0]) rmaxbig = MAX(rmaxbig,sublo[0]-x[j][0]);
+ if (x[j][1] < sublo[1]) rmaxbig = MAX(rmaxbig,sublo[1]-x[j][1]);
+ if (x[j][2] < sublo[2]) rmaxbig = MAX(rmaxbig,sublo[2]-x[j][2]);
+ if (x[j][0] > subhi[0]) rmaxbig = MAX(rmaxbig,x[j][0]-subhi[0]);
+ if (x[j][1] > subhi[1]) rmaxbig = MAX(rmaxbig,x[j][1]-subhi[1]);
+ if (x[j][2] > subhi[2]) rmaxbig = MAX(rmaxbig,x[j][2]-subhi[2]);
+ if (maxstrain[j] < qfactor) {
+ if (x[j][0] < sublo[0]) rmax = MAX(rmax,sublo[0]-x[j][0]);
+ if (x[j][1] < sublo[1]) rmax = MAX(rmax,sublo[1]-x[j][1]);
+ if (x[j][2] < sublo[2]) rmax = MAX(rmax,sublo[2]-x[j][2]);
+ if (x[j][0] > subhi[0]) rmax = MAX(rmax,x[j][0]-subhi[0]);
+ if (x[j][1] > subhi[1]) rmax = MAX(rmax,x[j][1]-subhi[1]);
+ if (x[j][2] > subhi[2]) rmax = MAX(rmax,x[j][2]-subhi[2]);
+ }
+ }
+ }
+
+ maxstrain_region[i] = emax;
+ }
+
+ double rmax2[2],rmax2all[2];
+ rmax2[0] = rmax;
+ rmax2[1] = rmaxbig;
+ MPI_Allreduce(&rmax2,&rmax2all,2,MPI_DOUBLE,MPI_MAX,world);
+ rmaxever = rmax2all[0];
+ rmaxeverbig = rmax2all[1];
+
+ MPI_Allreduce(&mybonds,&allbonds,1,MPI_INT,MPI_SUM,world);
+
+ //time4 = MPI_Wtime();
+
+ // reverse comm to acquire maxstrain_region from ghost atoms
+ // needed b/c neighbor list referred to old owned atoms,
+ // so above loop may set maxstrain_region of ghost atoms
+ // forward comm to acquire maxstrain_region of all ghost atoms
+
+ commflag = STRAINREGION;
+ comm->reverse_comm_fix(this);
+ comm->forward_comm_fix(this);
+
+ //time5 = MPI_Wtime();
+
+ // identify biased bonds and add to boost list
+ // for each max-strain bond IJ of atom I:
+ // bias this bond only if all these conditions hold:
+ // itag < jtag, so bond is only biased once
+ // maxstrain[i] = maxstrain_region[i]
+ // maxstrain[j] = maxstrain_region[j]
+ // NOTE: also need to check that maxstrain[i] = maxstrain[j] ??
+ // don't think so, b/c maxstrain_region[i] includes maxstrain[i]
+
+ nboost = 0;
+
+ for (i = 0; i < nlocal; i++) {
+ if (numbond[i] == 0) continue;
+ itag = tag[i];
+ j = bonds[i][maxstrain_bondindex[i]].j;
+ jtag = tag[j];
+ if (itag > jtag) continue;
+
+ if (maxstrain[i] != maxstrain_region[i]) continue;
+ if (maxstrain[j] != maxstrain_region[j]) continue;
+
+ if (nboost == maxboost) {
+ maxboost += DELTABOOST;
+ memory->grow(boost,maxboost,"hyper/local:boost");
+ }
+ boost[nboost++] = i;
+ }
+
+ //time6 = MPI_Wtime();
+
+ // apply boost force to bonds with locally max strain
+
+ double **f = atom->f;
+
+ int nobias = 0;
+ mybias = 0.0;
+
+ for (int iboost = 0; iboost < nboost; iboost++) {
+ i = boost[iboost];
+ emax = maxstrain[i];
+ if (emax >= qfactor) {
+ nobias++;
+ continue;
+ }
+
+ m = maxstrain_bondindex[i];
+ j = bonds[i][m].j;
+ r0 = bonds[i][m].r0;
+ boostcoeff = bonds[i][m].boostcoeff;
+
+ vbias = boostcoeff * vmax * (1.0 - emax*emax*invqfactorsq);
+ fbias = boostcoeff * 2.0 * vmax * emax / (qfactor*qfactor * r0);
+
+ delx = x[i][0] - x[j][0];
+ dely = x[i][1] - x[j][1];
+ delz = x[i][2] - x[j][2];
+ r = sqrt(delx*delx + dely*dely + delz*delz);
+ fbiasr = fbias / r;
+
+ f[i][0] += delx*fbiasr;
+ f[i][1] += dely*fbiasr;
+ f[i][2] += delz*fbiasr;
+
+ f[j][0] -= delx*fbiasr;
+ f[j][1] -= dely*fbiasr;
+ f[j][2] -= delz*fbiasr;
+
+ mybias += vbias;
+ }
+
+ //time7 = MPI_Wtime();
+
+ // no boostostat update of boost coeffs when pre_reverse called from setup()
+ // nboost_running, nobias_running, sumboostcoeff only incremented on run steps
+ // NOTE: maybe should also not bias any bonds on firststep of this fix
+
+ if (setupflag) return;
+ nboost_running += nboost;
+ nobias_running += nobias;
+
+ // apply boostostat to boost coefficients of all bonds of all owned atoms
+ // use per-atom full bond list
+ // this is double-calculating for IJ and JI bonds
+ // should be identical for both, b/c emax is the same
+ // could compute once, but would have to find/store index of JI bond
+ // delta in boost coeff is function of maxboost_region vs target boost
+ // maxboost_region is function of two maxstrain_regions for I,J
+ // NOTE: if J is lost to I but not vice versa, then biascoeff IJ != JI
+
+ double myboost = 0.0;
+ double emaxi,emaxj,maxboost_region;
+
+ for (i = 0; i < nlocal; i++) {
+ emaxi = maxstrain_region[i];
+ nbond = numbond[i];
+ for (m = 0; m < nbond; m++) {
+ j = bonds[i][m].j;
+ if (j < 0) continue;
+ emaxj = maxstrain_region[j];
+ emax = MAX(emaxi,emaxj);
+ if (emax < qfactor) vbias = vmax * (1.0 - emax*emax*invqfactorsq);
+ else vbias = 0.0;
+ boostcoeff = bonds[i][m].boostcoeff;
+ maxboost_region = exp(beta * boostcoeff*vbias);
+ boostcoeff -= alpha * (maxboost_region-boosttarget) / boosttarget;
+ // COMMENT OUT for now - need better way to bound boostcoeff
+ //boostcoeff = MIN(boostcoeff,COEFFMAX);
+ myboost += boostcoeff;
+ maxboostcoeff = MAX(maxboostcoeff,boostcoeff);
+ minboostcoeff = MIN(minboostcoeff,boostcoeff);
+ bonds[i][m].boostcoeff = boostcoeff;
+ }
+ }
+
+ // running stats
+
+ MPI_Allreduce(&myboost,&allboost,1,MPI_DOUBLE,MPI_SUM,world);
+ if (allbonds) sumboostcoeff += allboost/allbonds;
+
+ // histogram the bond coeffs and output as requested
+ // do not double count each bond
+
+ if (histoflag && update->ntimestep % histo_every == 0) {
+ if (histo_steps == 0)
+ for (i = 0; i < histo_count+2; i++) histo[i] = 0;
+ histo_steps++;
+
+ int ihisto;
+ for (i = 0; i < nlocal; i++) {
+ nbond = numbond[i];
+ for (m = 0; m < nbond; m++) {
+ if (tag[i] > bonds[i][m].jtag) continue;
+ boostcoeff = bonds[i][m].boostcoeff;
+ if (boostcoeff < histo_lo) ihisto = -1;
+ else ihisto = static_cast<int> ((boostcoeff-histo_lo) * invhisto_delta);
+ if (ihisto >= histo_count) ihisto = histo_count;
+ histo[ihisto+1]++;
+ }
+ }
+
+ if (update->ntimestep % histo_print == 0) {
+ MPI_Allreduce(histo,allhisto,histo_count+2,MPI_LMP_BIGINT,MPI_SUM,world);
+
+ bigint total;
+ for (i = 0; i < histo_count+2; i++) total += allhisto[i];
+
+ if (me == 0) {
+ if (screen) {
+ fprintf(screen,"Histogram of bias coeffs:\n");
+ for (i = 0; i < histo_count+2; i++)
+ fprintf(screen," %g",1.0*allhisto[i]/total);
+ fprintf(screen,"\n");
+ }
+ if (logfile) {
+ fprintf(logfile,"Histogram of bias coeffs:\n");
+ for (i = 0; i < histo_count+2; i++)
+ fprintf(logfile," %g",1.0*allhisto[i]/total);
+ fprintf(logfile,"\n");
+ }
+ }
+ }
+ }
+
+ // check for any biased bonds that are too close to each other
+ // keep a running count for output
+
+ if (checkbias && update->ntimestep % checkbias_every == 0) {
+
+ // mark each atom in a biased bond with ID of partner
+ // nboost loop will mark some ghost atoms
+
+ for (i = 0; i < nall; i++) biasflag[i] = 0;
+
+ for (int iboost = 0; iboost < nboost; iboost++) {
+ i = boost[iboost];
+ m = maxstrain_bondindex[i];
+ j = bonds[i][m].j;
+ biasflag[i] = tag[j];
+ biasflag[j] = tag[i];
+ }
+
+ // reverse comm to acquire biasflag from ghost atoms
+ // needed b/c above loop may set biasflag of ghost atoms
+ // forward comm to acquire biasflag of all ghost atoms
+
+ commflag = BIASFLAG;
+ comm->reverse_comm_fix(this);
+ comm->forward_comm_fix(this);
+
+ // I and J may be ghost atoms
+ // only continue if I is a biased atom
+ // if J is unknonw (drifted ghost) just ignore
+ // if J is biased and is not bonded to I, then flag as too close
+
+ for (ii = 0; ii < inum; ii++) {
+ iold = ilist[ii];
+ i = old2now[iold];
+ if (biasflag[i] == 0) continue;
+
+ jlist = firstneigh[iold];
+ jnum = numneigh[iold];
+
+ for (jj = 0; jj < jnum; jj++) {
+ jold = jlist[jj];
+ j = old2now[jold];
+ if (j < 0) continue;
+ if (biasflag[j] && biasflag[j] != tag[i]) checkbias_count++;
+ }
+ }
+ }
+
+ // check for any bond bias coeffcients that do not match
+ // cannot check unless both atoms IJ are owned by this proc
+ // keep a running count for output
+
+ if (checkcoeff && update->ntimestep % checkcoeff_every == 0) {
+ int jb,jbonds;
+
+ for (i = 0; i < nlocal; i++) {
+ nbond = numbond[i];
+ for (m = 0; m < nbond; m++) {
+ if (tag[i] > bonds[i][m].jtag) continue;
+ j = bonds[i][m].j;
+ if (j < 0) continue;
+ if (j >= nlocal) continue;
+ itag = tag[i];
+ jbonds = numbond[j];
+ for (jb = 0; jb < jbonds; jb++)
+ if (bonds[j][jb].jtag == itag) break;
+ if (jb == jbonds)
+ error->one(FLERR,"Fix hyper/local could not find duplicate bond");
+ if (bonds[i][m].boostcoeff != bonds[j][jb].boostcoeff)
+ checkcoeff_count++;
+ }
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::min_pre_neighbor()
+{
+ pre_neighbor();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::build_bond_list(int natom)
+{
+ int i,j,ii,jj,m,n,inum,jnum,nbond;
+ tagint itag,jtag;
+ double xtmp,ytmp,ztmp,delx,dely,delz,rsq,oldcoeff;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ double time1,time2;
+ time1 = MPI_Wtime();
+
+ if (natom) {
+ nevent++;
+ nevent_atom += natom;
+ }
+
+ // trigger Dcut neighbor list build
+ // NOTE: turn off special bonds in this Dcut neigh list?
+
+ neighbor->build_one(list);
+
+ // make copy of old bonds to preserve boostcoeffs for bonds that persist
+ // allocate new numbond
+
+ OneBond **old_bonds = bonds;
+ int *old_numbond = numbond;
+
+ int nmax = atom->nmax;
+ memory->create(numbond,nmax,"hyper/local:numbond");
+
+ // old_nall = value of nall at time bonds are built
+ // reallocate new xold and tagold if necessary
+ // initialize xold to current coords
+ // initialize tagold to zero, so atoms not in neighbor list will remain zero
+
+ old_nall = atom->nlocal + atom->nghost;
+
+ if (old_nall > maxold) {
+ memory->destroy(xold);
+ memory->destroy(tagold);
+ memory->destroy(old2now);
+ maxold = atom->nmax;
+ memory->create(xold,maxold,3,"hyper/local:xold");
+ memory->create(tagold,maxold,"hyper/local:tagold");
+ memory->create(old2now,maxold,"hyper/local:old2now");
+ }
+
+ double **x = atom->x;
+
+ memcpy(&xold[0][0],&x[0][0],3*old_nall*sizeof(double));
+ for (i = 0; i < old_nall; i++) tagold[i] = 0;
+
+ // create and populate new bonds data struct
+ // while loop allows maxbondperatom to increase once if necessary
+ // don't know new maxbondperatom value until end of loop
+ // in practice maxbondperatom will hardly ever increase
+ // since there is a physical max value
+
+ tagint *tag = atom->tag;
+ int *mask = atom->mask;
+ int nlocal = atom->nlocal;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ while (1) {
+ bonds = (OneBond **) memory->create(bonds,nmax,maxbondperatom,
+ "hyper/local:bonds");
+ if (bonds) memset(bonds[0],0,nmax*sizeof(OneBond));
+ for (i = 0; i < nlocal; i++) numbond[i] = 0;
+
+ // identify bonds assigned to each owned atom
+ // do not create a bond between two non-group atoms
+ // set tagold = global ID for all I,J atoms used in neighbor list
+ // tagold remains 0 for unused atoms, skipped in pre_neighbor
+
+ int nbondmax = 0;
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itag = tag[i];
+ tagold[i] = tag[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+ nbond = 0;
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtag = tag[j];
+ tagold[j] = jtag;
+
+ // skip if neither atom I or J are in fix group
+ // order IJ to insure IJ and JI bonds are stored consistently
+
+ if (!(mask[i] & groupbit) && !(mask[j] & groupbit)) continue;
+
+ if (itag < jtag) {
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ } else {
+ delx = x[j][0] - xtmp;
+ dely = x[j][1] - ytmp;
+ delz = x[j][2] - ztmp;
+ }
+
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ // NOTE: could create two bonds for IJ both owned from one calc?
+ // have to skip one of 2 bonds in that case
+
+ if (rsq < cutbondsq) {
+ if (nbond >= maxbondperatom) {
+ nbond++;
+ continue;
+ }
+
+ bonds[i][nbond].r0 = sqrt(rsq);
+ bonds[i][nbond].jtag = tag[j];
+ bonds[i][nbond].j = j;
+
+ if (firstflag) oldcoeff = 0.0;
+ else {
+ oldcoeff = 0.0;
+ jtag = tag[j];
+ n = old_numbond[i];
+ for (m = 0; m < n; m++) {
+ if (old_bonds[i][m].jtag == jtag) {
+ oldcoeff = old_bonds[i][m].boostcoeff;
+ break;
+ }
+ }
+ }
+
+ if (oldcoeff > 0.0) bonds[i][nbond].boostcoeff = oldcoeff;
+ else {
+ bonds[i][nbond].boostcoeff = BOOSTINIT;
+ nnewbond++;
+ }
+ nbond++;
+ }
+ }
+ numbond[i] = nbond;
+ nbondmax = MAX(nbondmax,nbond);
+ }
+
+ // maxbondperatom must increase uniformly on all procs
+ // since bonds are comunicated when atoms migrate
+
+ int allnbondmax;
+ MPI_Allreduce(&nbondmax,&allnbondmax,1,MPI_INT,MPI_MAX,world);
+ if (allnbondmax <= maxbondperatom) break;
+
+ maxbondperatom = allnbondmax;
+ memory->destroy(bonds);
+ }
+
+ // deallocate old_bonds and old_numbond
+
+ memory->destroy(old_bonds);
+ memory->destroy(old_numbond);
+
+ time2 = MPI_Wtime();
+ if (firstflag) nnewbond = 0;
+ else {
+ time_bondbuild += time2-time1;
+ nbondbuild++;
+ }
+ firstflag = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixHyperLocal::pack_forward_comm(int n, int *list, double *buf,
+ int /* pbc_flag */, int * /* pbc */)
+{
+ int i,j,m;
+
+ m = 0;
+
+ // STRAIN
+ // pack maxstrain vector
+
+ if (commflag == STRAIN) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = maxstrain[j];
+ }
+
+ // STRAINREGION
+ // pack maxstrain_region vector
+
+ } else if (commflag == STRAINREGION) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = maxstrain_region[j];
+ }
+
+ // BIASFLAG
+ // pack biasflag vector
+
+ } else if (commflag == BIASFLAG) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ buf[m++] = ubuf(biasflag[j]).d;
+ }
+ }
+
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::unpack_forward_comm(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+
+ // STRAIN
+ // unpack maxstrain vector
+
+ if (commflag == STRAIN) {
+ for (i = first; i < last; i++) {
+ maxstrain[i] = buf[m++];
+ }
+
+ // STRAINREGION
+ // unpack maxstrain_region vector
+
+ } else if (commflag == STRAINREGION) {
+ for (i = first; i < last; i++) {
+ maxstrain_region[i] = buf[m++];
+ }
+
+ // BIASFLAG
+ // unpack biasflag vector
+
+ } else if (commflag == BIASFLAG) {
+ for (i = first; i < last; i++) {
+ biasflag[i] = (tagint) ubuf(buf[m++]).i;
+ }
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixHyperLocal::pack_reverse_comm(int n, int first, double *buf)
+{
+ int i,m,last;
+
+ m = 0;
+ last = first + n;
+
+ // STRAINREGION
+ // pack maxstrain_region vector
+
+ if (commflag == STRAINREGION) {
+ for (i = first; i < last; i++) {
+ buf[m++] = maxstrain_region[i];
+ }
+
+ // BIASFLAG
+ // pack biasflag vector
+
+ } else if (commflag == BIASFLAG) {
+ for (i = first; i < last; i++) {
+ buf[m++] = ubuf(biasflag[i]).d;
+ }
+ }
+
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixHyperLocal::unpack_reverse_comm(int n, int *list, double *buf)
+{
+ int i,j,m;
+
+ m = 0;
+
+ // STRAINREGION
+ // unpack maxstrain_region vector
+
+ if (commflag == STRAINREGION) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ maxstrain_region[j] += buf[m++];
+ }
+
+ // BIASFLAG
+ // unpack biasflag vector
+
+ } else if (commflag == BIASFLAG) {
+ for (i = 0; i < n; i++) {
+ j = list[i];
+ biasflag[j] = (tagint) ubuf(buf[m++]).i;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ allocate atom-based arrays
+------------------------------------------------------------------------- */
+
+void FixHyperLocal::grow_arrays(int nmax)
+{
+ // NOTE: not all of these need to be Nmax in length, could allocate elsewhere
+
+ memory->grow(maxstrain,nmax,"hyper/local:maxstrain");
+ memory->grow(maxstrain_bondindex,nmax,"hyper/local:maxstrain_bondindex");
+ memory->grow(maxstrain_region,nmax,"hyper/local:maxstrain_region");
+ if (checkbias) memory->grow(biasflag,nmax,"hyper/local:biasflag");
+
+ memory->grow(numbond,nmax,"hyper/local:numbond");
+ memory->grow(bonds,nmax,maxbondperatom,"hyper/local:bonds");
+
+ // zero so valgrind does not complain about memcpy() in copy()
+ // also so loops in pre_neighbor() are OK before
+ // bonds are setup for the first time
+
+ if (bonds) {
+ memset(bonds[maxbond],0,(nmax-maxbond)*maxbondperatom*sizeof(OneBond));
+ memset(&numbond[maxbond],0,(nmax-maxbond)*sizeof(int));
+ maxbond = nmax;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ copy values within local atom-based arrays
+------------------------------------------------------------------------- */
+
+void FixHyperLocal::copy_arrays(int i, int j, int /* delflag */)
+{
+ // avoid valgrind copy-to-self warning
+
+ if (i != j) memcpy(bonds[j],bonds[i],numbond[i]*sizeof(OneBond));
+ numbond[j] = numbond[i];
+}
+
+/* ----------------------------------------------------------------------
+ pack values in local atom-based array for exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixHyperLocal::pack_exchange(int i, double *buf)
+{
+ int m = 1;
+ int n = numbond[i];
+ buf[m++] = ubuf(n).d;
+ for (int j = 0; j < n; j++) {
+ buf[m++] = bonds[i][j].r0;
+ buf[m++] = bonds[i][j].boostcoeff;
+ buf[m++] = ubuf(bonds[i][j].jtag).d;
+ buf[m++] = ubuf(bonds[i][j].j).d;
+ }
+
+ buf[0] = m;
+ return m;
+}
+
+/* ----------------------------------------------------------------------
+ unpack values in local atom-based array from exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixHyperLocal::unpack_exchange(int nlocal, double *buf)
+{
+ int m = 1;
+ int n = numbond[nlocal] = (int) ubuf(buf[m++]).i;
+ for (int j = 0; j < n; j++) {
+ bonds[nlocal][j].r0 = buf[m++];
+ bonds[nlocal][j].boostcoeff = buf[m++];
+ bonds[nlocal][j].jtag = (tagint) ubuf(buf[m++]).i;
+ bonds[nlocal][j].j = (int) ubuf(buf[m++]).i;
+ }
+
+ return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double FixHyperLocal::compute_scalar()
+{
+ double allbias;
+ MPI_Allreduce(&mybias,&allbias,1,MPI_DOUBLE,MPI_SUM,world);
+ return allbias;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double FixHyperLocal::compute_vector(int i)
+{
+ // 23 vector outputs returned for i = 0-22
+
+ // i = 0 = # of boosted bonds on this step
+ // i = 1 = max strain of any bond on this step
+ // i = 2 = average bias potential for all bonds on this step
+ // i = 3 = ave bonds/atom on this step
+ // i = 4 = ave neighbor bonds/bond on this step
+
+ // i = 5 = fraction of steps and bonds with no bias during this run
+ // i = 6 = max drift distance of any atom during this run
+ // i = 7 = max bond length during this run
+ // i = 8 = average # of boosted bonds/step during this run
+ // i = 9 = average bias potential for all bonds during this run
+ // i = 10 = max bias potential for any bond during this run
+ // i = 11 = min bias potential for any bond during this run
+ // i = 12 = max dist from my box of any ghost atom with
+ // maxstain < qfactor during this run
+ // i = 13 = max dist from my box of any ghost atom with
+ // any maxstrain during this run
+ // i = 14 = count of ghost atoms that could not be found
+ // by any proc at any reneighbor step during this run
+ // i = 15 = count of lost bond partners during this run
+ // i = 16 = average bias coeff for lost bond partners during this run
+ // i = 17 = count of bias overlaps found during this run
+ // i = 18 = count of non-matching bias coefficients found during this run
+
+ // i = 19 = cummulative hyper time
+ // i = 20 = cummulative # of event timesteps since fix created
+ // i = 21 = cummulative # of atoms in events since fix created
+ // i = 22 = cummulative # of new bonds formed since fix created
+
+ if (i == 0) {
+ int nboostall;
+ MPI_Allreduce(&nboost,&nboostall,1,MPI_INT,MPI_SUM,world);
+ return (double) nboostall;
+ }
+
+ if (i == 1) {
+ if (nostrainyet) return 0.0;
+ int nlocal = atom->nlocal;
+ double emax = 0.0;
+ for (int j = 0; j < nlocal; j++)
+ emax = MAX(emax,maxstrain[j]);
+ double eall;
+ MPI_Allreduce(&emax,&eall,1,MPI_DOUBLE,MPI_MAX,world);
+ return eall;
+ }
+
+ if (i == 2) {
+ if (allboost && allbonds) return allboost/allbonds * vmax;
+ return 1.0;
+ }
+
+ if (i == 3) return 1.0*allbonds/atom->natoms;
+
+ if (i == 4) {
+ int nlocal = atom->nlocal;
+ int nbonds = 0; // BIGINT?
+ for (int j = 0; j < nlocal; j++)
+ nbonds += numbond[j];
+ int allbonds;
+ MPI_Allreduce(&nbonds,&allbonds,1,MPI_INT,MPI_SUM,world);
+ int allneigh; // BIGINT?
+ MPI_Allreduce(&list->ipage->ndatum,&allneigh,1,MPI_INT,MPI_SUM,world);
+ double neighsperatom = allneigh/atom->natoms;
+ double bondsperatom = 0.5*allbonds/atom->natoms;
+ return neighsperatom * bondsperatom;
+ }
+
+ if (i == 5) {
+ int allboost_running,allnobias_running;
+ MPI_Allreduce(&nboost_running,&allboost_running,1,MPI_INT,MPI_SUM,world);
+ MPI_Allreduce(&nobias_running,&allnobias_running,1,MPI_INT,MPI_SUM,world);
+ if (allboost_running) return 1.0*allnobias_running / allboost_running;
+ return 0.0;
+ }
+
+ if (i == 6) {
+ double alldriftsq;
+ MPI_Allreduce(&maxdriftsq,&alldriftsq,1,MPI_DOUBLE,MPI_MAX,world);
+ return (double) sqrt(alldriftsq);
+ }
+
+ if (i == 7) {
+ double allbondlen;
+ MPI_Allreduce(&maxbondlen,&allbondlen,1,MPI_DOUBLE,MPI_MAX,world);
+ return allbondlen;
+ }
+
+ if (i == 8) {
+ if (update->ntimestep == update->firststep) return 0.0;
+ int allboost_running;
+ MPI_Allreduce(&nboost_running,&allboost_running,1,MPI_INT,MPI_SUM,world);
+ return 1.0*allboost_running / (update->ntimestep - update->firststep);
+ }
+
+ if (i == 9) {
+ if (update->ntimestep == update->firststep) return 0.0;
+ return sumboostcoeff * vmax / (update->ntimestep - update->firststep);
+ }
+
+ if (i == 10) {
+ double allboostcoeff;
+ MPI_Allreduce(&maxboostcoeff,&allboostcoeff,1,MPI_DOUBLE,MPI_MAX,world);
+ return allboostcoeff * vmax;
+ }
+
+ if (i == 11) {
+ double allboostcoeff;
+ MPI_Allreduce(&minboostcoeff,&allboostcoeff,1,MPI_DOUBLE,MPI_MAX,world);
+ return allboostcoeff * vmax;
+ }
+
+ if (i == 12) return rmaxever;
+ if (i == 13) return rmaxeverbig;
+
+ if (i == 14) {
+ int allghost_toofar;
+ MPI_Allreduce(&ghost_toofar,&allghost_toofar,1,MPI_INT,MPI_SUM,world);
+ return 1.0*allghost_toofar;
+ }
+
+ if (i == 15) {
+ int alllost;
+ MPI_Allreduce(&lostbond_partner,&alllost,1,MPI_INT,MPI_SUM,world);
+ return 1.0*alllost;
+ }
+
+ if (i == 16) {
+ int alllost;
+ MPI_Allreduce(&lostbond_partner,&alllost,1,MPI_INT,MPI_SUM,world);
+ double allcoeff;
+ MPI_Allreduce(&lostbond_coeff,&allcoeff,1,MPI_DOUBLE,MPI_SUM,world);
+ if (alllost == 0) return 0;
+ return allcoeff/alllost;
+ }
+
+ if (i == 17) {
+ int allclose;
+ MPI_Allreduce(&checkbias_count,&allclose,1,MPI_INT,MPI_SUM,world);
+ return 1.0*allclose;
+ }
+
+ if (i == 18) {
+ int allcoeff;
+ MPI_Allreduce(&checkcoeff_count,&allcoeff,1,MPI_INT,MPI_SUM,world);
+ return 1.0*allcoeff;
+ }
+
+ if (i == 19) {
+ return boosttarget * update->dt * (update->ntimestep - starttime);
+ }
+
+ if (i == 20) return (double) nevent;
+ if (i == 21) return (double) nevent_atom;
+
+ if (i == 22) {
+ int allnew;
+ MPI_Allreduce(&nnewbond,&allnew,1,MPI_INT,MPI_SUM,world);
+ return (double) 0.5*allnew;
+ }
+
+ return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+ wrapper on compute_vector()
+ used by hyper.cpp to call FixHyper
+------------------------------------------------------------------------- */
+
+double FixHyperLocal::query(int i)
+{
+ if (i == 1) return compute_vector(19); // cummulative hyper time
+ if (i == 2) return compute_vector(20); // nevent
+ if (i == 3) return compute_vector(21); // nevent_atom
+ if (i == 4) return compute_vector(3); // ave bonds/atom
+ if (i == 5) return compute_vector(6); // maxdrift
+ if (i == 6) return compute_vector(7); // maxbondlen
+ if (i == 7) return compute_vector(5); // fraction with zero bias
+
+ // unique to local hyper
+
+ if (i == 8) return compute_vector(22); // number of new bonds
+ if (i == 9) return 1.0*maxbondperatom; // max bonds/atom
+ if (i == 10) return compute_vector(8); // ave # of boosted bonds/step
+ if (i == 11) return compute_vector(9); // ave boost coeff over all bonds
+ if (i == 12) return compute_vector(10); // max boost cooef for any bond
+ if (i == 13) return compute_vector(11); // max boost cooef for any bond
+ if (i == 14) return compute_vector(4); // neighbor bonds/bond
+ if (i == 15) return compute_vector(2); // ave boost cooef now
+ if (i == 16) return time_bondbuild; // CPU time for bond_build calls
+ if (i == 17) return rmaxever; // ghost atom distance for < maxstrain
+ if (i == 18) return rmaxeverbig; // ghost atom distance for any strain
+ if (i == 19) return compute_vector(14); // count of ghost atoms not found
+ if (i == 20) return compute_vector(15); // count of lost bond partners
+ if (i == 21) return compute_vector(16); // ave bias coeff of long bonds
+ if (i == 22) return compute_vector(17); // count of bias overlaps
+ if (i == 23) return compute_vector(18); // count of non-matching bias coeffs
+
+ error->all(FLERR,"Invalid query to fix hyper/local");
+
+ return 0.0;
+}
+
+/* ----------------------------------------------------------------------
+ memory usage of per-atom and per-bond arrays
+------------------------------------------------------------------------- */
+
+double FixHyperLocal::memory_usage()
+{
+ int nmax = atom->nmax;
+ double bytes = 2*nmax * sizeof(int); // numbond, maxstrain_bondindex
+ bytes = 2*nmax * sizeof(double); // maxstrain, maxstrain_region
+ bytes += maxbondperatom*nmax * sizeof(OneBond); // bonds
+ bytes += 3*maxold * sizeof(double); // xold
+ bytes += maxold * sizeof(tagint); // tagold
+ bytes += maxold * sizeof(int); // old2now
+ return bytes;
+}
diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h
new file mode 100644
index 0000000000000000000000000000000000000000..9fe4d03fb9c3ff121ab4e6fc38a51930723c7419
--- /dev/null
+++ b/src/REPLICA/fix_hyper_local.h
@@ -0,0 +1,168 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(hyper/local,FixHyperLocal)
+
+#else
+
+#ifndef LMP_FIX_HYPER_LOCAL_H
+#define LMP_FIX_HYPER_LOCAL_H
+
+#include "fix_hyper.h"
+
+namespace LAMMPS_NS {
+
+class FixHyperLocal : public FixHyper {
+ public:
+ FixHyperLocal(class LAMMPS *, int, char **);
+ ~FixHyperLocal();
+ int setmask();
+ void init();
+ void init_list(int, class NeighList *);
+ void setup_pre_neighbor();
+ void setup_pre_reverse(int, int);
+ void pre_neighbor();
+ void pre_reverse(int, int);
+ void min_pre_neighbor();
+ double compute_scalar();
+ double compute_vector(int);
+ double query(int);
+
+ int pack_forward_comm(int, int *, double *, int, int *);
+ void unpack_forward_comm(int, int, double *);
+ int pack_reverse_comm(int, int, double *);
+ void unpack_reverse_comm(int, int *, double *);
+
+ void grow_arrays(int);
+ void copy_arrays(int, int, int);
+ int pack_exchange(int, double *);
+ int unpack_exchange(int, double *);
+
+ double memory_usage();
+
+ // extra methods visible to callers
+
+ void init_hyper();
+ void build_bond_list(int);
+
+ private:
+ int me;
+ double cutbond,qfactor,vmax,tequil,dcut;
+ double alpha_user; // timescale to apply boostostat (time units)
+ double alpha; // unitless dt/alpha_user
+ double boosttarget; // target value of boost
+ int histoflag;
+ int lostbond,lostbond_partner;
+ double lostbond_coeff;
+ int checkbias,checkbias_every,checkbias_flag,checkbias_count;
+ int checkcoeff,checkcoeff_every,checkcoeff_flag,checkcoeff_count;
+
+ int setupflag; // 1 during setup, 0 during run
+ int firstflag; // set for first time bond_build takes place
+ int nostrainyet; // 1 until maxstrain is first computed
+
+ int nboost_running,nobias_running;
+ int nbondbuild;
+ double time_bondbuild;
+ bigint starttime;
+ double sumboostcoeff; // sum of aveboost at every timestep
+ int allbonds; // sum of bond count on this step
+ double allboost; // sum of boostcoeff on all bonds on this step
+
+ int nnewbond; // running tally of number of new bonds created
+ int maxbondperatom; // max # of bonds any atom ever has
+ int commflag; // flag for communication mode
+ int nevent; // # of events that trigger bond rebuild
+ int nevent_atom; // # of atoms that experienced an event
+ double cutbondsq,dcutsq;
+ double beta,t_hyper,invqfactorsq;
+ double mybias;
+ double maxbondlen; // cummulative max length of any bond
+ double maxdriftsq; // max distance any atom drifts from original pos
+ double maxboostcoeff; // cummulative max boost coeff for any bond
+ double minboostcoeff; // cummulative min boost coeff for any bond
+ double rmaxever,rmaxeverbig;
+ int ghost_toofar;
+
+ // extra timers
+
+ //double timefirst,timesecond,timethird,timefourth;
+ //double timefifth,timesixth,timeseventh,timetotal;
+
+ // data structs for per-atom and per-bond info
+ // all of these are for current owned and ghost atoms
+ // except list and old2now are for atom indices at time of last bond build
+
+ class NeighList *list; // full neigh list up to Dcut distance
+ // created only when bonds are rebuilt
+
+ int *old2now; // o2n[i] = current local index of old atom i
+ // stored for old owned and ghost atoms
+ // I = old index when bonds were last created
+ // old indices are stored in old neighbor list
+
+ double **xold; // coords of owned+ghost atoms when bonds created
+ tagint *tagold; // global IDs of owned+ghost atoms when b created
+
+ int maxold; // allocated size of old2now
+ int maxbond; // allocated size of bonds
+ int old_nall; // nlocal+nghost when old2now was last setup
+
+ struct OneBond { // single IJ bond, atom I is owner
+ double r0; // original relaxed bond length
+ double boostcoeff; // boost coefficient
+ tagint jtag; // global index of J atom in bond IJ
+ int j; // local index of J atom in bond IJ
+ };
+
+ struct OneBond **bonds; // 2d array of bonds for owned atoms
+ int *numbond; // number of bonds for each owned atom
+
+ double *maxstrain; // max-strain of any bond atom I is part of
+ // for owned and ghost atoms
+ double *maxstrain_region; // max-strain of any neighbor atom J of atom I
+ // for owned and ghost atoms
+ int *maxstrain_bondindex; // index of max-strain bond of each atom I
+ // just for owned atoms
+ tagint *biasflag; // atoms in biased bonds marked with bond partner
+ // for owned and ghost atoms
+
+ // list of boosted bonds that this proc will bias
+
+ int maxboost; // allocated size of boost list
+ int nboost; // # of boosted bonds I own
+ int *boost; // index of atom I in each boosted bond
+
+ // histogramming of bond boost cooeficients
+
+ int histo_flag,histo_every,histo_count,histo_print,histo_steps;
+ double histo_delta,invhisto_delta,histo_lo;
+ bigint *histo,*allhisto;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..89409d63fcd995a961b5ff09073f2cfb2f312818
--- /dev/null
+++ b/src/REPLICA/hyper.cpp
@@ -0,0 +1,535 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdlib>
+#include <cstring>
+#include "hyper.h"
+#include "update.h"
+#include "atom.h"
+#include "domain.h"
+#include "region.h"
+#include "integrate.h"
+#include "min.h"
+#include "force.h"
+#include "neighbor.h"
+#include "modify.h"
+#include "compute_event_displace.h"
+#include "fix_hyper.h"
+#include "fix_event_hyper.h"
+#include "output.h"
+#include "dump.h"
+#include "finish.h"
+#include "timer.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{NOHYPER,GLOBAL,LOCAL};
+
+/* ---------------------------------------------------------------------- */
+
+Hyper::Hyper(LAMMPS *lmp) :
+ Pointers(lmp), dumplist(NULL)
+{}
+
+/* ----------------------------------------------------------------------
+ perform hyperdynamics simulation
+------------------------------------------------------------------------- */
+
+void Hyper::command(int narg, char **arg)
+{
+ MPI_Comm_rank(world,&me);
+ MPI_Comm_size(world,&nprocs);
+
+ // error checks
+
+ if (domain->box_exist == 0)
+ error->all(FLERR,"Hyper command before simulation box is defined");
+
+ if (narg < 4) error->all(FLERR,"Illegal hyper command");
+
+ int nsteps = force->inumeric(FLERR,arg[0]);
+ t_event = force->inumeric(FLERR,arg[1]);
+
+ char *id_fix = new char[strlen(arg[2])+1];
+ strcpy(id_fix,arg[2]);
+
+ char *id_compute = new char[strlen(arg[3])+1];
+ strcpy(id_compute,arg[3]);
+
+ options(narg-4,&arg[4]);
+
+ // total # of timesteps must be multiple of t_event
+
+ if (t_event <= 0)
+ error->all(FLERR,"Invalid t_event in hyper command");
+ if (nsteps % t_event)
+ error->all(FLERR,"Hyper nsteps must be multiple of t_event");
+ if (rebond < 0)
+ error->all(FLERR,"Invalid rebond in hyper command");
+ if (rebond && rebond % t_event)
+ error->all(FLERR,"Hyper rebond must be multiple of t_event");
+
+ // FixHyper class performs global or local hyperdynamics
+
+ int hyperenable,hyperstyle;
+
+ if (strcmp(id_fix,"NULL") == 0) {
+ hyperenable = 0;
+ hyperstyle = NOHYPER;
+ } else {
+ int ifix = modify->find_fix(id_fix);
+ if (ifix < 0) error->all(FLERR,"Could not find fix ID for hyper");
+ fix_hyper = (FixHyper *) modify->fix[ifix];
+ int dim;
+ int *hyperflag = (int *) fix_hyper->extract("hyperflag",dim);
+ if (hyperflag == NULL || *hyperflag == 0)
+ error->all(FLERR,"Hyper fix is not a valid hyperdynamics fix");
+ if (*hyperflag == 1) hyperstyle = GLOBAL;
+ if (*hyperflag == 2) hyperstyle = LOCAL;
+ hyperenable = 1;
+ }
+
+ // create FixEventHyper class to store event and pre-quench states
+
+ char **args = new char*[3];
+ args[0] = (char *) "hyper_event";
+ args[1] = (char *) "all";
+ args[2] = (char *) "EVENT/HYPER";
+ modify->add_fix(3,args);
+ fix_event = (FixEventHyper *) modify->fix[modify->nfix-1];
+ delete [] args;
+
+ // create Finish for timing output
+
+ finish = new Finish(lmp);
+
+ // assign FixEventHyper to event-detection compute
+ // necessary so it will know atom coords at last event
+
+ int icompute = modify->find_compute(id_compute);
+ if (icompute < 0) error->all(FLERR,"Could not find compute ID for hyper");
+ compute_event = (ComputeEventDisplace *) modify->compute[icompute];
+ compute_event->reset_extra_compute_fix("hyper_event");
+
+ // reset reneighboring criteria since will perform minimizations
+
+ neigh_every = neighbor->every;
+ neigh_delay = neighbor->delay;
+ neigh_dist_check = neighbor->dist_check;
+
+ if (neigh_every != 1 || neigh_delay != 0 || neigh_dist_check != 1) {
+ if (me == 0)
+ error->warning(FLERR,"Resetting reneighboring criteria during hyper");
+ }
+
+ neighbor->every = 1;
+ neighbor->delay = 0;
+ neighbor->dist_check = 1;
+
+ // initialize hyper as if one long dynamics run
+
+ update->whichflag = 1;
+ update->nsteps = nsteps;
+ update->beginstep = update->firststep = update->ntimestep;
+ update->endstep = update->laststep = update->firststep + nsteps;
+ if (update->laststep < 0)
+ error->all(FLERR,"Too many timesteps");
+
+ lmp->init();
+
+ // init minimizer settings and minimizer itself
+
+ update->etol = etol;
+ update->ftol = ftol;
+ update->max_eval = maxeval;
+
+ // cannot use hyper with a changing box
+ // removing this restriction would require saving/restoring box params
+
+ if (domain->box_change)
+ error->all(FLERR,"Cannot use hyper with a changing box");
+
+ // cannot use hyper with time-dependent fixes or regions
+
+ for (int i = 0; i < modify->nfix; i++)
+ if (modify->fix[i]->time_depend)
+ error->all(FLERR,"Cannot use hyper with a time-dependent fix defined");
+
+ for (int i = 0; i < domain->nregion; i++)
+ if (domain->regions[i]->dynamic_check())
+ error->all(FLERR,"Cannot use hyper with a time-dependent region defined");
+
+ // perform hyperdynamics simulation
+
+ timer->init();
+ timer->barrier_start();
+ time_start = timer->get_wall(Timer::TOTAL);
+
+ nbuild = ndanger = 0;
+ time_dynamics = time_quench = 0.0;
+
+ if (hyperenable) fix_hyper->init_hyper();
+
+ timer->barrier_start();
+ time_start = timer->get_wall(Timer::TOTAL);
+
+ // perform initial minimization and bond list creation
+
+ int nevent = 0;
+ int nevent_atoms = 0;
+
+ fix_event->store_state_quench();
+ quench(1);
+ if (dumpflag)
+ for (int idump = 0; idump < ndump; idump++)
+ output->dump[dumplist[idump]]->write();
+ fix_event->store_event();
+ if (hyperenable) fix_hyper->build_bond_list(0);
+ fix_event->restore_state_quench();
+
+ // main loop: dynamics, store state, quench, check event, restore state
+
+ int ecount;
+ int istep = 0;
+
+ while (istep < nsteps) {
+ dynamics(t_event,time_dynamics);
+ fix_event->store_state_quench();
+ quench(0);
+
+ ecount = compute_event->all_events();
+
+ if (ecount) {
+ nevent++;
+ nevent_atoms += ecount;
+
+ if (dumpflag)
+ for (int idump = 0; idump < ndump; idump++)
+ output->dump[dumplist[idump]]->write();
+ fix_event->store_event();
+ if (hyperenable) fix_hyper->build_bond_list(ecount);
+
+ } else if (rebond && update->ntimestep % rebond == 0) {
+ fix_event->store_event();
+ if (hyperenable) fix_hyper->build_bond_list(ecount);
+ }
+
+ fix_event->restore_state_quench();
+ istep = update->ntimestep - update->beginstep;
+ }
+
+ nsteps = update->ntimestep - update->beginstep;
+
+ // set total timers and counters so Finish() will process them
+
+ timer->set_wall(Timer::TOTAL,time_start);
+ timer->barrier_stop();
+
+ timer->set_wall(Timer::DYNAMICS,time_dynamics);
+ timer->set_wall(Timer::QUENCH,time_quench);
+
+ neighbor->ncalls = nbuild;
+ neighbor->ndanger = ndanger;
+
+ update->nsteps = nsteps;
+
+ if (me == 0) {
+ if (screen) fprintf(screen,"Final hyper stats ...\n\n");
+ if (logfile) fprintf(logfile,"Final hyper stats ...\n\n");
+ }
+
+ // subset of quantities also available in fix hyper output
+
+ int nevent_running = 0;
+ int nevent_atoms_running = 0;
+ double t_hyper = 0.0;
+ double avebonds = 0.0;
+ double maxdrift = 0.0;
+ double maxbondlen = 0.0;
+ double fraczero = 1.0;
+
+ double nnewbond,avenboost,aveboostcoeff,maxboostcoeff,minboostcoeff;
+ double maxbondperatom,neighbondperbond,aveboostnow;
+ double tbondbuild,rmaxever,rmaxeverbig,allghost_toofar;
+ double lostbond,lostbondcoeff,biasoverlap,nonmatchbiascoeff;
+
+ if (hyperenable) {
+ t_hyper = fix_hyper->query(1);
+ nevent_running = fix_hyper->query(2);
+ nevent_atoms_running = fix_hyper->query(3);
+ avebonds = fix_hyper->query(4);
+ maxdrift = fix_hyper->query(5);
+ maxbondlen = fix_hyper->query(6);
+ fraczero = fix_hyper->query(7);
+
+ if (hyperstyle == LOCAL) {
+ nnewbond = fix_hyper->query(8);
+ maxbondperatom = fix_hyper->query(9);
+ avenboost = fix_hyper->query(10);
+ aveboostcoeff = fix_hyper->query(11);
+ maxboostcoeff = fix_hyper->query(12);
+ minboostcoeff = fix_hyper->query(13);
+ neighbondperbond = fix_hyper->query(14);
+ aveboostnow = fix_hyper->query(15);
+ tbondbuild = fix_hyper->query(16);
+ rmaxever = fix_hyper->query(17);
+ rmaxeverbig = fix_hyper->query(18);
+ allghost_toofar = fix_hyper->query(19);
+ lostbond = fix_hyper->query(20);
+ lostbondcoeff = fix_hyper->query(21);
+ biasoverlap = fix_hyper->query(22);
+ nonmatchbiascoeff = fix_hyper->query(23);
+ }
+ }
+
+ if (me == 0) {
+ if (screen) {
+ fprintf(screen,"Cummulative quantities for fix hyper:\n");
+ fprintf(screen," hyper time = %g\n",t_hyper);
+ fprintf(screen," time boost factor = %g\n",t_hyper/(nsteps*update->dt));
+ fprintf(screen," event timesteps = %d\n",nevent_running);
+ fprintf(screen," # of atoms in events = %d\n",nevent_atoms_running);
+ fprintf(screen,"Quantities for this hyper run:\n");
+ fprintf(screen," event timesteps = %d\n",nevent);
+ fprintf(screen," # of atoms in events = %d\n",nevent_atoms);
+ fprintf(screen," max length of any bond = %g\n",maxbondlen);
+ fprintf(screen," max drift distance of any atom = %g\n",maxdrift);
+ fprintf(screen," fraction of steps & bonds with zero bias = %g\n",
+ fraczero);
+ fprintf(screen,"Current quantities:\n");
+ fprintf(screen," ave bonds/atom = %g\n",avebonds);
+
+ if (hyperstyle == LOCAL) {
+ fprintf(screen,"Cummulative quantities specific to fix hyper/local:\n");
+ fprintf(screen," # of new bonds formed = %g\n",nnewbond);
+ fprintf(screen," max bonds/atom = %g\n",maxbondperatom);
+ fprintf(screen,"Quantities for this hyper run specific to "
+ "fix hyper/local:\n");
+ fprintf(screen," ave boosted bonds/step = %g\n",avenboost);
+ fprintf(screen," ave boost coeff of all bonds = %g\n",aveboostcoeff);
+ fprintf(screen," max boost coeff of any bond = %g\n",maxboostcoeff);
+ fprintf(screen," min boost coeff of any bond = %g\n",minboostcoeff);
+ fprintf(screen," max dist from my box of any "
+ "non-maxstrain bond ghost atom = %g\n",rmaxever);
+ fprintf(screen," max dist from my box of any bond ghost atom = %g\n",
+ rmaxeverbig);
+ fprintf(screen," count of bond ghost neighbors "
+ "not found on reneighbor steps = %g\n",allghost_toofar);
+ fprintf(screen," lost bond partners = %g\n",lostbond);
+ fprintf(screen," ave bias coeff for lost bond partners = %g\n",
+ lostbondcoeff);
+ fprintf(screen," bias overlaps = %g\n",biasoverlap);
+ fprintf(screen," non-matching bias coeffs = %g\n",nonmatchbiascoeff);
+ fprintf(screen," CPU time for bond builds = %g\n",tbondbuild);
+ fprintf(screen,"Current quantities specific to fix hyper/local:\n");
+ fprintf(screen," neighbor bonds/bond = %g\n",neighbondperbond);
+ fprintf(screen," ave boost coeff for all bonds = %g\n",aveboostnow);
+ }
+ fprintf(screen,"\n");
+ }
+
+ if (logfile) {
+ fprintf(logfile,"Cummulative quantities for fix hyper:\n");
+ fprintf(logfile," hyper time = %g\n",t_hyper);
+ fprintf(logfile," event timesteps = %d\n",nevent_running);
+ fprintf(logfile," # of atoms in events = %d\n",nevent_atoms_running);
+ fprintf(logfile,"Quantities for this hyper run:\n");
+ fprintf(logfile," event timesteps = %d\n",nevent);
+ fprintf(logfile," # of atoms in events = %d\n",nevent_atoms);
+ fprintf(logfile," max length of any bond = %g\n",maxbondlen);
+ fprintf(logfile," max drift distance of any atom = %g\n",maxdrift);
+ fprintf(logfile," fraction of steps & bonds with zero bias = %g\n",
+ fraczero);
+ fprintf(logfile,"Current quantities:\n");
+ fprintf(logfile," ave bonds/atom = %g\n",avebonds);
+
+ if (hyperstyle == LOCAL) {
+ fprintf(logfile,"Cummulative quantities specific tofix hyper/local:\n");
+ fprintf(logfile," # of new bonds formed = %g\n",nnewbond);
+ fprintf(logfile," max bonds/atom = %g\n",maxbondperatom);
+ fprintf(logfile,"Quantities for this hyper run specific to "
+ "fix hyper/local:\n");
+ fprintf(logfile," ave boosted bonds/step = %g\n",avenboost);
+ fprintf(logfile," ave boost coeff of all bonds = %g\n",aveboostcoeff);
+ fprintf(logfile," max boost coeff of any bond = %g\n",maxboostcoeff);
+ fprintf(logfile," min boost coeff of any bond = %g\n",minboostcoeff);
+ fprintf(logfile," max dist from my box of any "
+ "non-maxstrain bond ghost atom = %g\n",rmaxever);
+ fprintf(logfile," max dist from my box of any bond ghost atom = %g\n",
+ rmaxeverbig);
+ fprintf(logfile," count of ghost bond neighbors "
+ "not found on reneighbor steps = %g\n",allghost_toofar);
+ fprintf(logfile," lost bond partners = %g\n",lostbond);
+ fprintf(logfile," ave bias coeff for lost bond partners = %g\n",
+ lostbondcoeff);
+ fprintf(logfile," bias overlaps = %g\n",biasoverlap);
+ fprintf(logfile," non-matching bias coeffs = %g\n",nonmatchbiascoeff);
+ fprintf(logfile," CPU time for bond builds = %g\n",tbondbuild);
+ fprintf(logfile,"Current quantities specific to fix hyper/local:\n");
+ fprintf(logfile," neighbor bonds/bond = %g\n",neighbondperbond);
+ fprintf(logfile," ave boost coeff for all bonds = %g\n",aveboostnow);
+ }
+ fprintf(logfile,"\n");
+ }
+ }
+
+ // timing stats
+
+ finish->end(4);
+
+ update->whichflag = 0;
+ update->firststep = update->laststep = 0;
+ update->beginstep = update->endstep = 0;
+
+ // reset reneighboring criteria
+
+ neighbor->every = neigh_every;
+ neighbor->delay = neigh_delay;
+ neighbor->dist_check = neigh_dist_check;
+
+ delete [] id_fix;
+ delete [] id_compute;
+ memory->destroy(dumplist);
+ delete finish;
+ modify->delete_fix("hyper_event");
+
+ compute_event->reset_extra_compute_fix(NULL);
+}
+
+/* ----------------------------------------------------------------------
+ short dynamics run
+------------------------------------------------------------------------- */
+
+void Hyper::dynamics(int nsteps, double & /* time_category */)
+{
+ update->whichflag = 1;
+ update->nsteps = nsteps;
+
+ // full init works
+ // need to try partial init or setup
+
+ lmp->init();
+ update->integrate->setup(0);
+ // this may be needed if don't do full init
+ //modify->addstep_compute_all(update->ntimestep);
+ bigint ncalls = neighbor->ncalls;
+
+ timer->barrier_start();
+ update->integrate->run(nsteps);
+ timer->barrier_stop();
+ time_dynamics += timer->get_wall(Timer::TOTAL);
+
+ nbuild += neighbor->ncalls - ncalls;
+ ndanger += neighbor->ndanger;
+
+ update->integrate->cleanup();
+ finish->end(0);
+}
+
+/* ----------------------------------------------------------------------
+ quench minimization
+ flag = 1 to trigger output of memory in setup() call
+------------------------------------------------------------------------- */
+
+void Hyper::quench(int flag)
+{
+ bigint ntimestep_hold = update->ntimestep;
+ bigint endstep_hold = update->endstep;
+
+ // need to change whichflag so that minimize->setup() calling
+ // modify->setup() will call fix->min_setup()
+
+ update->whichflag = 2;
+ update->nsteps = maxiter;
+ update->endstep = update->laststep = update->firststep + maxiter;
+ if (update->laststep < 0)
+ error->all(FLERR,"Too many iterations");
+ update->restrict_output = 1;
+
+ // full init works
+
+ lmp->init();
+ update->minimize->setup(flag);
+
+ // partial init does not work
+
+ //modify->addstep_compute_all(update->ntimestep);
+ //update->minimize->setup_minimal(1);
+
+ timer->barrier_start();
+ update->minimize->run(maxiter);
+ timer->barrier_stop();
+ time_quench += timer->get_wall(Timer::TOTAL);
+
+ update->minimize->cleanup();
+ finish->end(0);
+
+ // reset timestep as if quench did not occur
+ // clear timestep storage from computes, since now invalid
+
+ update->restrict_output = 0;
+ update->ntimestep = ntimestep_hold;
+ update->endstep = update->laststep = endstep_hold;
+ for (int i = 0; i < modify->ncompute; i++)
+ if (modify->compute[i]->timeflag) modify->compute[i]->clearstep();
+}
+
+/* ----------------------------------------------------------------------
+ parse optional parameters at end of hyper input line
+------------------------------------------------------------------------- */
+
+void Hyper::options(int narg, char **arg)
+{
+ // set defaults
+
+ etol = 1.0e-4;
+ ftol = 1.0e-4;
+ maxiter = 40;
+ maxeval = 50;
+ dumpflag = 0;
+ ndump = 0;
+ dumplist = NULL;
+ rebond = 0;
+
+ int iarg = 0;
+ while (iarg < narg) {
+ if (strcmp(arg[iarg],"min") == 0) {
+ if (iarg+5 > narg) error->all(FLERR,"Illegal hyper command");
+ etol = force->numeric(FLERR,arg[iarg+1]);
+ ftol = force->numeric(FLERR,arg[iarg+2]);
+ maxiter = force->inumeric(FLERR,arg[iarg+3]);
+ maxeval = force->inumeric(FLERR,arg[iarg+4]);
+ if (maxiter < 0) error->all(FLERR,"Illegal hyper command");
+ iarg += 5;
+
+ } else if (strcmp(arg[iarg],"dump") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
+ dumpflag = 1;
+ int idump = output->find_dump(arg[iarg+1]);
+ if (idump < 0)
+ error->all(FLERR,"Dump ID in hyper command does not exist");
+ memory->grow(dumplist,ndump+1,"hyper:dumplist");
+ dumplist[ndump++] = idump;
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"rebond") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
+ rebond = force->inumeric(FLERR,arg[iarg+1]);
+ iarg += 2;
+
+ } else error->all(FLERR,"Illegal hyper command");
+ }
+}
diff --git a/src/REPLICA/hyper.h b/src/REPLICA/hyper.h
new file mode 100644
index 0000000000000000000000000000000000000000..1b05172bcf1d2c6ce4405759e7c794786069121a
--- /dev/null
+++ b/src/REPLICA/hyper.h
@@ -0,0 +1,65 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(hyper,Hyper)
+
+#else
+
+#ifndef LMP_HYPER_H
+#define LMP_HYPER_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class Hyper : protected Pointers {
+ public:
+ Hyper(class LAMMPS *);
+ ~Hyper() {}
+ void command(int, char **);
+
+ private:
+ int me,nprocs;
+ int t_event;
+ double etol,ftol;
+ int maxiter,maxeval;
+ int stepmode,dumpflag,ndump,rebond;
+ int *dumplist;
+
+ int neigh_every,neigh_delay,neigh_dist_check;
+ int quench_reneighbor;
+ bigint nbuild,ndanger;
+
+ double time_dynamics,time_quench;
+ double time_start;
+
+ class FixHyper *fix_hyper;
+ class FixEventHyper *fix_event;
+ class ComputeEventDisplace *compute_event;
+ class Finish *finish;
+
+ void dynamics(int, double &);
+ void quench(int flag);
+ void options(int, char **);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+*/