From fbd610b8a9573bc6ed360ec599a4196c84a109eb Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 10 Oct 2018 13:39:44 -0600 Subject: [PATCH 01/19] global/local hyperdynamics src and doc files --- doc/fix_hyper_global.txt | 146 +++ doc/fix_hyper_local.txt | 200 ++++ doc/hyper.txt | 117 +++ src/REPLICA/fix_event_hyper.cpp | 95 ++ src/REPLICA/fix_event_hyper.h | 60 ++ src/REPLICA/fix_hyper.cpp | 35 + src/REPLICA/fix_hyper.h | 43 + src/REPLICA/fix_hyper_global.cpp | 497 +++++++++ src/REPLICA/fix_hyper_global.h | 110 ++ src/REPLICA/fix_hyper_local.cpp | 1610 ++++++++++++++++++++++++++++++ src/REPLICA/fix_hyper_local.h | 175 ++++ src/REPLICA/hyper.cpp | 548 ++++++++++ src/REPLICA/hyper.h | 65 ++ 13 files changed, 3701 insertions(+) create mode 100644 doc/fix_hyper_global.txt create mode 100644 doc/fix_hyper_local.txt create mode 100644 doc/hyper.txt create mode 100644 src/REPLICA/fix_event_hyper.cpp create mode 100644 src/REPLICA/fix_event_hyper.h create mode 100644 src/REPLICA/fix_hyper.cpp create mode 100644 src/REPLICA/fix_hyper.h create mode 100644 src/REPLICA/fix_hyper_global.cpp create mode 100644 src/REPLICA/fix_hyper_global.h create mode 100644 src/REPLICA/fix_hyper_local.cpp create mode 100644 src/REPLICA/fix_hyper_local.h create mode 100644 src/REPLICA/hyper.cpp create mode 100644 src/REPLICA/hyper.h diff --git a/doc/fix_hyper_global.txt b/doc/fix_hyper_global.txt new file mode 100644 index 0000000000..c841f0b891 --- /dev/null +++ b/doc/fix_hyper_global.txt @@ -0,0 +1,146 @@ +"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 hyperdynamics simulation. The role of this fix +is a select a single pair of atoms within the system at each timestep +to add a global bias potential to, which will alter their dynamics. +This is in contrast to the "fix hyper/local"_fix_hyper_local.html +command, which can add a local bias potential to multiple pairs of +atoms at each timestep. + +For a system that undergoes rare transition events, where one or more +atoms move across 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 dramatic speed-up in the effective elapsed time of the +simulation. + +Cite various papers. + +The current strain of a bond IJ is defined as + +Eij = (Rij - R0ij) / R0ij :pre + +Emax = is the max of the absolute value of Eij for all IJ bonds. + +dVij = Vmax * (1 - (Eij/q)^2) for abs(Eij) < q + = 0 otherwise :pre + +Delta Vbias = minimum of dVij for all IJ bonds :pre + +The boost factor B = exp(beta * Delta Vbias) +for a single timestep. + +Thus the accumulated hypertime is simply + +t_hyper = Sum (i = 1 to Nsteps) Bi * dt :pre + +The {cutbond} argument is the cutoff distance for defining bonds +between pairs of nearby atoms. A pair of atoms in their equilibrium, +minimum-energy config, which are a distance Rij < cutbond, are +defined as a bonded pair. + +The {qfactor} argument is the limiting strain at which +the Vbias (the bias potential) goes to 0.0. + +If {qfactor} is too big, then transitions are affected b/c +the bias energy is non-zero at the transitions. If it is +too small than not must boost is achieved for a large system +with many bonds (some bonds Eij always exceeds qfactor). + +The {Vmax} argument is the prefactor on the bias potential. + +The {Tequil} argument is part of the beta term in the +exponential factor that determines how much boost is +achieved as a function of the bias potential. + +[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 10, +which can be accessed by various "output +commands"_Section_howto.html#howto_15. 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 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 step 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) :ul + +9 = cummulative hyper time since fix created (time units) +10 = cummulative count of event timesteps since fix created +11 = cummulative count of atoms in events since fix created :ul + +The first 5 quantities are for the current timestep. The quantities +6-8 are for the current run. The quantities 9-11 are cummulative +across multiple runs (since the fix was defined in the input script). + +For value 10, events are checked for by the "hyper"_hyper.html command +once every {Nevent} timesteps. This value is the count of the number +of timesteps on which one (or more) events was detected. It is NOT +the number of distinct events, since more than one physical event may +occur in the same {Nevent} time window. + +For value 11, each time the "hyper"_hyper.html command checks for an +event, the event compute it uses will flag zero or more atoms as +participating in an event. E.g. atoms that have displaced more than +some distance from the previous quench state. This value is the 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 fix is part of the REPLICA package. It is only enabled if LAMMPS +was built with that package. See the "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"fix hyper/local"_fix_hyper_local.html + +[Default:] None diff --git a/doc/fix_hyper_local.txt b/doc/fix_hyper_local.txt new file mode 100644 index 0000000000..ef98637fa5 --- /dev/null +++ b/doc/fix_hyper_local.txt @@ -0,0 +1,200 @@ +"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 boost :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 = min distance between boosted bonds (distance units) :l +alpha = boostostat relaxation time (time units) :l +boost = desired time boost factor (unitless) :l +zero or more keyword/value pairs may be appended :l +keyword = {histo} or {lost} or {check/bias} or {check/coeff} + {histo} values = Nevery Nbin delta Nout + Nevery = histogram bond bias coefficients every this many timesteps + Nbin = # of histogram bins + delta = width of each histogram bin + Nout = output histogram counts every this many timesteps + {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 hyperdynamics simulation. The role of this fix +is a select a multiple pairs of atoms within the system at each +timestep to add a local bias potential to, which will alter their +dynamics. This is in contrast to the "fix +hyper/global"_fix_hyper_global.html command, which adds a global bias +potential to a single pair of atoms at each timestep. + +For a system that undergoes rare transition events, where one or more +atoms move across 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 dramatic speed-up in the effective wall-clock time of the +simulation. + +Cite various papers. + +The current strain of a bond IJ is defined as + +Eij = (Rij - R0ij) / R0ij + +Emax = is the max of the absolute value of Eij for all IJ bonds. + +dVij = Vmax * (1 - (Eij/q)^2) for abs(Eij) < q + = 0 otherwise + +Delta Vbias = minimum of dVij for all IJ bonds + +The boost factor B = exp(beta * Delta Vbias) +for a single timestep. + +Thus the accumulated hypertime is simply + +t_hyper = Sum (i = 1 to Nsteps) Bi * dt + +NOTE: Add eqs for boostostat and boost coeff. +Explain how many bonds are boosted simultaneously +and how to choose boost factor and initial Vmax. + +The {cutbond} argument is the cutoff distance for defining bonds +between pairs of nearby atoms. A pair of atoms in their equilibrium, +minimum-energy config, which are a distance Rij < cutbond, are +defined as a bonded pair. + +The {qfactor} argument is the limiting strain at which +the Vbias (the bias potential) goes to 0.0. + +If qfactor is too big, then transitions are affected b/c +the bias energy is non-zero at the transitions. If it is +too small than not must boost is achieved for a large system +with many bonds (some bonds Eij always exceeds qfactor). + +The {Vmax} argument is the initial prefactor on the bias potential. +Should be chosen as estimate of final. Will be adjusted by +boost cooeficient + +The {Tequil} argument is part of the beta term in the +exponential factor that determines how much boost is +achieved as a function of the bias potential. + +The {Dcut} argument is the distance required between two bonds for +them to be selected as both being boosted. The distance is between +the center points of each bond. Actually between any pair of atoms in +either bond. + +The {alpha} argument is a pre-factor on the update equation +for each atom's boostostat: + +NOTE: give equation above + +Note that the units for {alpha} are in time units, similar +to other thermostat or barostat damping parameters + +The {boost} argument is the desired boost factor (e.g. 100x) +that all the atoms in the system will experience. + +NOTE: explain how to choose good value for this. If this parameter is +chosen to be too large, then the bias potential applied to pairs of +bonded atoms may become unphysically large, leading to bad dynamics. +If chosen too small, the hyperdynamics run may be inefficient in the +sense that events take a long time to occur. + +[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"_Section_howto.html#howto_15. 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 boosted bonds on this step +2 = max strain of any bond on this step (unitless) +3 = average bias potential for all bonds on this step (energy units) +4 = average bonds/atom on this step +5 = average neighbor bonds/bond on this step :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 boosted bonds/step during this run +10 = average bias potential for all bonds during this run (energy units) +11 = max bias potential for any bond during this run (energy units) +12 = min bias potential for any bond during this run (energy units) +13 = max distance from my box of any ghost atom with maxstrain < qfactor during th +is 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. The +quantities 6-19 are for the current hyper run. They are reset each +time a new hyper run is performed. The quantities 20-23 are +cummulative across multiple hyper runs, They are only set to initial +values once, when this fix is defined in the input script. + +For value 6, the numerator is a count of all biased bonds on every +timestep whose bias value = 0.0. The denominator is the count of all +biased bonds on all timesteps. + +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. + +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 "Making +LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"hyper"_hyper.html, "fix hyper/global"_fix_hyper_global.html + +[Default:] None + diff --git a/doc/hyper.txt b/doc/hyper.txt new file mode 100644 index 0000000000..966d33a30f --- /dev/null +++ b/doc/hyper.txt @@ -0,0 +1,117 @@ +"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 fixID computeID keyword values ... :pre + +N = # of timesteps to run :ulb,l +Nevent = check for events every this many steps :l +fixID = ID of a fix that applies a global or local bias potential :l +computeID = 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 {time} :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 + {time} value = {steps} or {clock} + {steps} = simulation runs for N timesteps (default) + {clock} = simulation runs until hyper time exceeds N timesteps :pre +:ule + +[Examples:] + +hyper 5000 100 global event :pre + +[Description:] + +Run a bond-boost hyperdynamics (HD) simulation where time is +accelerated by application of a bias potential to a one or more pairs +of atoms in the system. This command can be used to run both global +and local hyperdyamics. In global HD a single bond (nearby pair of +atoms) within the system is biased on a given timestep. In local HD +multiple bonds (separated by a sufficient distance) can be biased +simultaneously at each timestep. + +Make next paragraph more HD-specific. + +Both global and local HD are described in "this paper"_#Voter2013 by +Art Voter and collaborators. They are methods 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 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. + +How different than PRD. + +An HD run has several stages, which are repeated each time an "event" +occurs, as defined below. The logic for a HD run is as follows: + +quench +reset list of bonds :pre + +while (time remains): + run dynamics for Nevery steps + quench + check for an event + if event occurred: reset list of bonds + restore pre-quench state :pre + +Explain each of the steps above. Explain what list of bonds is and +how event is detected. + +Explain the specified fix and compute. + +Statistics about the number of events, the number of bonds that a bias +potential is applied to, the accumulated hyper time, etc are stored by +the fix and can be output with thermodynamic output. + +:line + +[Restrictions:] + +This command can only be used if LAMMPS was built with the REPLICA +package. See the "Making LAMMPS"_Section_start.html#start_3 section +for more info on packages. + +NOTE: is this true? +This command cannot be used when any fixes are defined that keep track +of elapsed time to perform time-dependent operations. Examples +include the "ave" fixes such as "fix ave/chunk"_fix_ave_chunk.html. +Also "fix dt/reset"_fix_dt_reset.html and "fix +deposit"_fix_deposit.html. + +[Related commands:] + +"fix hyper/global"_fix_hyper_global.html, "fix +hyper/local"_fix_hyper_local.html, "compute +event/displace"_compute_event_displace.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(Voter2002prd) +[(Voter2002)] Voter, Montalenti, Germann, Annual Review of Materials +Research 32, 321 (2002). diff --git a/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp new file mode 100644 index 0000000000..7dd306c735 --- /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 +#include +#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 (list[n++]); + event_timestep = static_cast (list[n++]); + clock = static_cast (list[n++]); + replica_number = static_cast (list[n++]); + correlated_event = static_cast (list[n++]); + ncoincident = static_cast (list[n++]); +} diff --git a/src/REPLICA/fix_event_hyper.h b/src/REPLICA/fix_event_hyper.h new file mode 100644 index 0000000000..4c5d4a93ee --- /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 0000000000..9f01d9542c --- /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 +#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 0000000000..7cb6cadf8f --- /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 0000000000..ba45e47407 --- /dev/null +++ b/src/REPLICA/fix_hyper_global.cpp @@ -0,0 +1,497 @@ +/* ---------------------------------------------------------------------- + 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 +#include +#include +#include +#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 + +/* ---------------------------------------------------------------------- */ + +FixHyperGlobal::FixHyperGlobal(LAMMPS *lmp, int narg, char **arg) : + FixHyper(lmp, narg, arg) +{ + // NOTE: add NULL declarations + // NOTE: count/output # of timesteps on which bias is non-zero + // NOTE: require newton on? + + 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() +{ + 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 i,m,jnum,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 xtmp,ytmp,ztmp,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++; + + // NOTE: should there be a virial contribution from boosted bond? + + // 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,n,ii,jj,inum,jnum; + double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + int *ilist,*jlist,*numneigh,**firstneigh; + tagint *bptr; + double *rptr; + + 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; +} + +/* ---------------------------------------------------------------------- + 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"); +} + +/* ---------------------------------------------------------------------- + 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 0000000000..d8b1cef425 --- /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 0000000000..b60ba7339f --- /dev/null +++ b/src/REPLICA/fix_hyper_local.cpp @@ -0,0 +1,1610 @@ +/* ---------------------------------------------------------------------- + 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 +#include +#include +#include +#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) +{ + // NOTE: add NULL declarations + + // 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) { + 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; + + } else 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() +{ + alpha = update->dt / alpha_user; + + // 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 && me == 0) + error->warning(FLERR,"Fix hyper/local ghost atom range " + "may not allow for atom drift between events"); + } + + // NOTE: error if not newton, + // since bond force bias will not be applied correctly to straddle bonds? + + // NOTE: if exclusions are enabled, some near-neighbors won't appear + // will be missed in bonds - WARN if molecular system? + + // 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; + + // DEBUG 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; + } + + // DEBUG - only good for 2 dims x,y + + 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][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 (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][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]); + } + } + } + + 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 + + + + + // DEBUG info for Max and Min bias coeffs every step + + // if (update->ntimestep >= 300000) { + if (update->ntimestep >= 0) { + + double emaxi,emaxj,maxboost_region; + double mincoeff = 1.0e20; + double maxcoeff = -1.0e20; + double delta; + double maxcoeffprev,deltamax,eimax,ejmax,emaximax,emaxjmax,mbrmax; + double mincoeffprev,deltamin,eimin,ejmin,emaximin,emaxjmin,mbrmin; + int itagmax,jtagmax,jtagmax2; + int itagmin,jtagmin,jtagmin2; + + 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); + delta = -alpha * (maxboost_region-boosttarget) / boosttarget; + boostcoeff += delta; + + if (boostcoeff > maxcoeff) { + maxcoeffprev = boostcoeff - delta; + maxcoeff = boostcoeff; + itagmax = tag[i]; + jtagmax = tag[j]; + jtagmax2 = bonds[i][m].jtag; + deltamax = delta; + eimax = maxstrain[i]; + ejmax = maxstrain[j]; + emaximax = emaxi; + emaxjmax = emaxj; + mbrmax = maxboost_region; + } + + if (boostcoeff < mincoeff) { + mincoeffprev = boostcoeff - delta; + mincoeff = boostcoeff; + itagmin = tag[i]; + jtagmin = tag[j]; + jtagmin2 = bonds[i][m].jtag; + deltamin = delta; + eimin = maxstrain[i]; + ejmin = maxstrain[j]; + emaximin = emaxi; + emaxjmin = emaxj; + mbrmin = maxboost_region; + } + } + } + + // min/max owner = procs that own the Min and Max bias coeffs + + pairme.value = mincoeff; + pairme.proc = me; + MPI_Allreduce(&pairme,&pairall,1,MPI_DOUBLE_INT,MPI_MINLOC,world); + int minowner = pairall.proc; + + pairme.value = maxcoeff; + pairme.proc = me; + MPI_Allreduce(&pairme,&pairall,1,MPI_DOUBLE_INT,MPI_MAXLOC,world); + int maxowner = pairall.proc; + + // get info about which atom and bond influenced Max coeff + // querystrain = strain of bond that is influencing the max Cij + // inbondi,inbondj = ID of I,J atoms in the influence bond + // incoeff = bias coeff of influence bond + // inbias = 1/0 if inflence bond is biased or not on this step + // instraddle = 1/0 if influence bond straddles proc boundary or not + + double querystrain; + if (maxowner == me) querystrain = MAX(emaximax,emaxjmax); + MPI_Bcast(&querystrain,1,MPI_DOUBLE,maxowner,world); + + int count = 0; + for (i = 0; i < nlocal; i++) { + m = maxstrain_bondindex[i]; + if (tag[i] > bonds[i][m].jtag) continue; + if (querystrain == maxstrain[i]) count++; + } + + int countall; + MPI_Allreduce(&count,&countall,1,MPI_INT,MPI_SUM,world); + + int inbias = 0; + int instraddle = countall; // output in rare case countall != 1 + tagint inbondi = 0; + tagint inbondj = 0; + double incoeff = 0.0; + + if (countall == 1) { + int procowner; + int proc = 0; + for (i = 0; i < nlocal; i++) { + m = maxstrain_bondindex[i]; + if (tag[i] > bonds[i][m].jtag) continue; + if (querystrain == maxstrain[i]) { + proc = me; + inbondi = tag[i]; + inbondj = bonds[i][m].jtag; + incoeff = bonds[i][m].boostcoeff; + instraddle = 0; + if (bonds[i][m].j >= nlocal) instraddle = 1; + inbias = 0; + for (int iboost = 0; iboost < nboost; iboost++) + if (boost[iboost] == i) inbias = 1; + } + } + + MPI_Allreduce(&proc,&procowner,1,MPI_INT,MPI_MAX,world); + MPI_Bcast(&inbondi,1,MPI_LMP_TAGINT,procowner,world); + MPI_Bcast(&inbondj,1,MPI_LMP_TAGINT,procowner,world); + MPI_Bcast(&incoeff,1,MPI_DOUBLE,procowner,world); + MPI_Bcast(&instraddle,1,MPI_INT,procowner,world); + MPI_Bcast(&inbias,1,MPI_INT,procowner,world); + } + + // output by procs that own the Min and Max bias coeffs + + if (minowner == me) { + printf("MinCoeff %ld %d : %d %d %d : prev/delta/new %g %g %g : " + "Eij %g %g %g %g : BR %g\n", + update->ntimestep,comm->me,itagmin,jtagmin,jtagmin2, + mincoeffprev,deltamin,mincoeff,eimin,ejmin,emaximin,emaxjmin,mbrmin); + } + if (maxowner == me) { + printf("MaxCoeff %ld %d : %d %d %d : prev/delta/new %g %g %g : " + "Eij %g %g %g %g : Bond %d %d %g %d %d : BR %g\n", + update->ntimestep,comm->me,itagmax,jtagmax,jtagmax2, + maxcoeffprev,deltamax,maxcoeff, + eimax,ejmax,emaximax,emaxjmax, + inbondi,inbondj,incoeff,inbias,instraddle,mbrmax); + } + } + + // end of DEBUG + + + + + + 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 + //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 ((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; + double ibias,jbias; + + 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++; + } + } + } + + // DEBUG timing output + // examine these timings for new hyper/local before delete this code + // verify that boost cooefs stay in sync for 2 copies of each bond + // before delete this code + + /* + time8 = MPI_Wtime(); + + timefirst += time2-time1; + timesecond += time3-time2; + timethird += time4-time3; + timefourth += time5-time4; + timefifth += time6-time5; + timesixth += time7-time6; + timeseventh += time8-time7; + timetotal += time8-time1; + + double bpera = compute_vector(6); + double nbperb = compute_vector(7); + + if (update->ntimestep == 10000 && me == 0) { + printf("TIME First %g\n",timefirst); + printf("TIME Second %g\n",timesecond); + printf("TIME Third %g\n",timethird); + printf("TIME Fourth %g\n",timefourth); + printf("TIME Fifth %g\n",timefifth); + printf("TIME Sixth %g\n",timesixth); + printf("TIME Seventh %g\n",timeseventh); + printf("TIME Total %g\n",timetotal); + printf("Bonds/atom, neigh-bonds/bond %g %g\n",bpera,nbperb); + also print nbondbuild and tbondbuild + } + */ +} + +/* ---------------------------------------------------------------------- */ + +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,k,m,ibond,nbond,start; + + 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,j,k,m,last,ibond,nbond,jlocal,flag; + + 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; + } +} + +/* ---------------------------------------------------------------------- + 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"); +} + +/* ---------------------------------------------------------------------- + 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 0000000000..5150386929 --- /dev/null +++ b/src/REPLICA/fix_hyper_local.h @@ -0,0 +1,175 @@ +/* -*- 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; + + 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; + + // DEBUG: MPI data struct for finding min/max bias coeffs via Allreduce + + struct Two { + double value; + int proc; + }; + Two pairme,pairall; + +}; + +} + +#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 0000000000..0449943215 --- /dev/null +++ b/src/REPLICA/hyper.cpp @@ -0,0 +1,548 @@ +/* ---------------------------------------------------------------------- + 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 +#include +#include +#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) {} + +/* ---------------------------------------------------------------------- + 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; + double clock = 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(); + + // NOTE: replace clock with hypertime + //clock = clock + t_event*universe->nworlds; + if (stepmode == 0) istep = update->ntimestep - update->beginstep; + else istep = clock; + } + + if (stepmode) 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," 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); + + // NOTE: what doing with ncalls? + int ncalls = neighbor->ncalls; + + 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; + stepmode = 0; + 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],"time") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command"); + if (strcmp(arg[iarg+1],"steps") == 0) stepmode = 0; + else if (strcmp(arg[iarg+1],"clock") == 0) stepmode = 1; + else error->all(FLERR,"Illegal hyper command"); + iarg += 2; + + } 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 0000000000..1b05172bcf --- /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: + +*/ From d6631266ceb0049a6f9696fa994032c2091b47f7 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 10 Oct 2018 13:47:49 -0600 Subject: [PATCH 02/19] doc files in wrong dir --- doc/{ => src}/fix_hyper_global.txt | 0 doc/{ => src}/fix_hyper_local.txt | 0 doc/{ => src}/hyper.txt | 0 3 files changed, 0 insertions(+), 0 deletions(-) rename doc/{ => src}/fix_hyper_global.txt (100%) rename doc/{ => src}/fix_hyper_local.txt (100%) rename doc/{ => src}/hyper.txt (100%) diff --git a/doc/fix_hyper_global.txt b/doc/src/fix_hyper_global.txt similarity index 100% rename from doc/fix_hyper_global.txt rename to doc/src/fix_hyper_global.txt diff --git a/doc/fix_hyper_local.txt b/doc/src/fix_hyper_local.txt similarity index 100% rename from doc/fix_hyper_local.txt rename to doc/src/fix_hyper_local.txt diff --git a/doc/hyper.txt b/doc/src/hyper.txt similarity index 100% rename from doc/hyper.txt rename to doc/src/hyper.txt From 265c11dca9f8b28ca64b54b2174a0e34f80c810c Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 11 Oct 2018 08:03:03 -0600 Subject: [PATCH 03/19] more edits to hyper docs --- doc/src/fix_hyper_global.txt | 142 ++++++++++++++++++++------- doc/src/hyper.txt | 179 ++++++++++++++++++++++++++--------- 2 files changed, 239 insertions(+), 82 deletions(-) diff --git a/doc/src/fix_hyper_global.txt b/doc/src/fix_hyper_global.txt index c841f0b891..5893f392d3 100644 --- a/doc/src/fix_hyper_global.txt +++ b/doc/src/fix_hyper_global.txt @@ -26,59 +26,122 @@ 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 hyperdynamics simulation. The role of this fix -is a select a single pair of atoms within the system at each timestep -to add a global bias potential to, which will alter their dynamics. +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 add a local bias potential to multiple pairs of -atoms at each timestep. +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 speed-up a small simulation with up +to a few 100 atoms. For larger systems, LHD is needed to achieve good +speed-ups. For a system that undergoes rare transition events, where one or more -atoms move across an energy barrier to a new potential energy basin, -the effect of the bias potential is to induce more rapid transitions. +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 dramatic speed-up in the effective elapsed time of the -simulation. +an overall increase in the elapsed real time of the simulation as +compared to simulating 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. -Cite various papers. +The equations and logic used by this fix to perform GHD are as +follows. This follows the description of GHD given in +"(Voter2013)"_#Voter2013ghd. The bond-boost form of a bias potential +for GHD is due to Miron and Fichthorn as described in +"(Miron)"_#Mironghd. Here we use a simplified version of bond-boost +GHD where a single bond is biased at any one timestep. -The current strain of a bond IJ is defined as +Bonds are defined between every 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 more +below. + +The current strain of bond IJ (when running dynamics) is defined as Eij = (Rij - R0ij) / R0ij :pre -Emax = is the max of the absolute value of Eij for all IJ bonds. +where Rij is the current distance between atoms I,J, and R0ij is the +equilibrium distance in the quenched state. -dVij = Vmax * (1 - (Eij/q)^2) for abs(Eij) < q - = 0 otherwise :pre +The bias energy Vij of any bond IJ is defined as -Delta Vbias = minimum of dVij for all IJ bonds :pre +Vij = Vmax * (1 - (Eij/q)^2) for abs(Eij) < qfactor + = 0 otherwise :pre -The boost factor B = exp(beta * Delta Vbias) -for a single timestep. +where the prefactor {Vmax} and the cutoff {qfactor} are arguments to +this fix; they are discussed more below. This functional form is an +inverse parabola centered at 0.0 with height Vmax and which goes to +0.0 at +/- qfactor. -Thus the accumulated hypertime is simply +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 two atoms IJ in the 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. -t_hyper = Sum (i = 1 to Nsteps) Bi * dt :pre +The derivative of Vij(max) with respect to the position of each atom +in the Emax bond gives a 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 (only) +on the two I,J atoms in the Emax bond. + +The boost factor in time 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 arguement to this fix. Note that Bi >= 1 at every step. + +NOTE: Must use langevin set to Tequil also. LAMMPS does not +check that you do this. +as maintained by a thermostat for constant NVT dynamics. + +The elapsed system 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 the denominator is elapsed time for a normal MD run. + +Note that in global hyperdynamics, 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. + +:line The {cutbond} argument is the cutoff distance for defining bonds between pairs of nearby atoms. A pair of atoms in their equilibrium, -minimum-energy config, which are a distance Rij < cutbond, are -defined as a bonded pair. +minimum-energy config, which are a distance Rij < cutbond, are defined +as a bonded pair. This should normally be roughly ~25% larger than +the nearest-neighbor distance in a crystalline lattice. -The {qfactor} argument is the limiting strain at which -the Vbias (the bias potential) goes to 0.0. +The {qfactor} argument is the limiting strain at which the bias +potential goes to 0.0. -If {qfactor} is too big, then transitions are affected b/c -the bias energy is non-zero at the transitions. If it is -too small than not must boost is achieved for a large system -with many bonds (some bonds Eij always exceeds qfactor). +If {qfactor} is set too large, then transitions from one energy basin +to another are affected because the bias potneial is non-zero at the +transitions. If {qfactor} is set too small than little boost is +achieved because some the Eij strain of some bond is (nearly) always +exceeding {qfactor). Note The {Vmax} argument is the prefactor on the bias potential. +It should be set to a value smaller than -The {Tequil} argument is part of the beta term in the -exponential factor that determines how much boost is -achieved as a function of the bias potential. +The {Tequil} argument is part of the beta term in the exponential +factor that determines how much boost is achieved as a function of the +bias potential. [Restart, fix_modify, output, run start/stop, minimize info:] @@ -96,12 +159,12 @@ 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 of any bond 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 step with no bias during this run +6 = fraction of steps 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 @@ -135,12 +198,19 @@ 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 "Making -LAMMPS"_Section_start.html#start_3 section for more info. +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/local"_fix_hyper_local.html +"hyper"_hyper.html, "fix hyper/local"_fix_hyper_local.html [Default:] None + +:link(Voter2013) +[(Voter2013)] S. Y. Kim, D. Perez, A. F. Voter, J Chem Phys, 139, +144110 (2013). + +:link(Miron) +[(Miron)] R. A. Miron and K. A. Fichthorn, J Chem Phys, 119, 6210 (2003). diff --git a/doc/src/hyper.txt b/doc/src/hyper.txt index 966d33a30f..e862af2235 100644 --- a/doc/src/hyper.txt +++ b/doc/src/hyper.txt @@ -10,14 +10,14 @@ hyper command :h3 [Syntax:] -hyper N Nevent fixID computeID keyword values ... :pre +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 -fixID = ID of a fix that applies a global or local bias potential :l -computeID = ID of a compute that identifies when an event has occurred :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 {time} :l +keyword = {min} or {time} 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 @@ -25,82 +25,169 @@ keyword = {min} or {time} :l maxeval = max number of force/energy evaluations, used in quenching {time} value = {steps} or {clock} {steps} = simulation runs for N timesteps (default) - {clock} = simulation runs until hyper time exceeds N timesteps :pre + {clock} = simulation runs until hyper time exceeds N timesteps + {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:] -hyper 5000 100 global event :pre +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 a one or more pairs -of atoms in the system. This command can be used to run both global -and local hyperdyamics. In global HD a single bond (nearby pair of -atoms) within the system is biased on a given timestep. In local HD -multiple bonds (separated by a sufficient distance) can be biased -simultaneously at each timestep. +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. -Make next paragraph more HD-specific. +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 global and local HD are described in "this paper"_#Voter2013 by -Art Voter and collaborators. They are methods 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 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. - -How different than PRD. +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 wall-clock 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 defined below. The logic for a HD run is as follows: +occurs, as explained below. The logic for an HD run is as follows: quench -reset list of bonds :pre +create initial list of bonds :pre while (time remains): - run dynamics for Nevery steps + run dynamics for Nevent steps quench check for an event if event occurred: reset list of bonds restore pre-quench state :pre -Explain each of the steps above. Explain what list of bonds is and -how event is detected. +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. -Explain the specified fix and compute. +IMPORTANT NOTE: The style of fix associated with the specified +{fix-ID} determines whether you are running the global versus local +hyperdynamics algorithm. -Statistics about the number of events, the number of bonds that a bias -potential is applied to, the accumulated hyper time, etc are stored by -the fix and can be output with thermodynamic output. +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 {time} keyword determines how the {N} timesteps argument is +interpreted. If {time} is set to {steps}, then hyperdynamics is run +for {N} timesteps. If the time acceleration provided by the bias +potential is 10x, then that is the same as running a normal (unbiased) +MD simulation for 10N steps. If {time} is set to {clock}, then +hyperdynamics would run for N/10 steps, since that would correspond to +an elapsed real time of N*dt. + +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 "Making LAMMPS"_Section_start.html#start_3 section -for more info on packages. - -NOTE: is this true? -This command cannot be used when any fixes are defined that keep track -of elapsed time to perform time-dependent operations. Examples -include the "ave" fixes such as "fix ave/chunk"_fix_ave_chunk.html. -Also "fix dt/reset"_fix_dt_reset.html and "fix -deposit"_fix_deposit.html. +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 +event/displace"_compute_event_displace.html, "prd"_prd.html [Default:] From 56598fcd0bcd59a5d40328c6414e27da40b75c23 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 11 Oct 2018 08:29:25 -0600 Subject: [PATCH 04/19] changes to prd command doc page --- doc/src/prd.txt | 50 +++++++++++++++++++++++++++++++------------------ 1 file changed, 32 insertions(+), 18 deletions(-) diff --git a/doc/src/prd.txt b/doc/src/prd.txt index f71f285336..43c0d309c8 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 +62,27 @@ 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 wall-clock 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 +91,8 @@ 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 +142,8 @@ 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 +321,7 @@ 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:] From 4a6f088c0bb63c98776c5bc5cb3590073efe954d Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 11 Oct 2018 11:25:19 -0600 Subject: [PATCH 05/19] updates to hyper doc pages --- doc/src/fix_hyper_global.txt | 154 +++++++++++++++++++++-------------- doc/src/fix_hyper_local.txt | 141 ++++++++++++++++++++++---------- 2 files changed, 192 insertions(+), 103 deletions(-) diff --git a/doc/src/fix_hyper_global.txt b/doc/src/fix_hyper_global.txt index 5893f392d3..cd66f5585d 100644 --- a/doc/src/fix_hyper_global.txt +++ b/doc/src/fix_hyper_global.txt @@ -33,9 +33,9 @@ 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 speed-up a small simulation with up -to a few 100 atoms. For larger systems, LHD is needed to achieve good -speed-ups. +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 @@ -43,23 +43,24 @@ 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 simulating 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. +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 to perform GHD are as -follows. This follows the description of GHD given in -"(Voter2013)"_#Voter2013ghd. The bond-boost form of a bias potential -for GHD is due to Miron and Fichthorn as described in -"(Miron)"_#Mironghd. Here we use a simplified version of bond-boost -GHD where a single bond is biased at any one timestep. +The equations and logic used by this fix 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 every pair of I,J atoms whose R0ij distance +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 more -below. +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 @@ -74,16 +75,16 @@ 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 more below. This functional form is an +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 two atoms IJ in the 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. +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 force Fij(max) acting on the bond as @@ -91,19 +92,21 @@ in the Emax bond gives a 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 (only) -on the two I,J atoms in the Emax bond. +which can be decomposed into an equal and opposite force acting on +only the two I,J atoms in the Emax bond. -The boost factor in time for the system is given each timestep I by +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 arguement to this fix. Note that Bi >= 1 at every step. -NOTE: Must use langevin set to Tequil also. LAMMPS does not -check that you do this. -as maintained by a thermostat for constant NVT dynamics. +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 system time t_hyper for a GHD simulation running for {N} timesteps is simply @@ -114,34 +117,59 @@ 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 the denominator is elapsed time for a normal MD run. -Note that in global hyperdynamics, 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. +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 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 atoms in their equilibrium, -minimum-energy config, which are a distance Rij < cutbond, are defined -as a bonded pair. This should normally be roughly ~25% larger than -the nearest-neighbor distance in a crystalline lattice. +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. +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 potneial is non-zero at the -transitions. If {qfactor} is set too small than little boost is -achieved because some the Eij strain of some bond is (nearly) always -exceeding {qfactor). Note +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 a reasonable value. -The {Vmax} argument is the prefactor on the bias potential. -It should be set to a value smaller than +The {Vmax} argument is the prefactor on the bias potential. It should +be set to 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 {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. -The {Tequil} argument is part of the beta term in the exponential -factor that determines how much boost is achieved as a function of the -bias potential. +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 achieved by the GHD algorithm. + +:line [Restart, fix_modify, output, run start/stop, minimize info:] @@ -152,7 +180,7 @@ 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 10, +This fix computes a global scalar and global vector of length 11, which can be accessed by various "output commands"_Section_howto.html#howto_15. The scalar is the magnitude of the bias potential (energy units) applied on the current timestep. @@ -164,30 +192,30 @@ The vector stores the following quantities: 4 = ID of second atom in the max-strain bond 5 = average # of bonds/atom on this step :ul -6 = fraction of steps with bias = 0.0 during this run +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 created (time units) -10 = cummulative count of event timesteps since fix created -11 = cummulative count of atoms in events since fix created :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. The quantities -6-8 are for the current run. The quantities 9-11 are cummulative -across multiple runs (since the fix was defined in the input script). +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 10, events are checked for by the "hyper"_hyper.html command -once every {Nevent} timesteps. This value is the count of the number -of timesteps on which one (or more) events was detected. It is NOT -the number of distinct events, since more than one physical event may +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 physical event may occur in the same {Nevent} time window. For value 11, each time the "hyper"_hyper.html command checks for an -event, the event compute it uses will flag zero or more atoms as +event, it invokes a compute to flag zero or more atoms as participating in an event. E.g. atoms that have displaced more than -some distance from the previous quench state. This value is the count -of the number of atoms participating in any of the events that were -found. +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". @@ -199,8 +227,8 @@ 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. +package. See the "Build package"_Build_package.html doc page for more +info. [Related commands:] @@ -208,9 +236,11 @@ page for more info. [Default:] None -:link(Voter2013) +:line + +:link(Voter2013ghd) [(Voter2013)] S. Y. Kim, D. Perez, A. F. Voter, J Chem Phys, 139, 144110 (2013). -:link(Miron) +: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 index ef98637fa5..6585167f3b 100644 --- a/doc/src/fix_hyper_local.txt +++ b/doc/src/fix_hyper_local.txt @@ -18,7 +18,7 @@ cutbond = max distance at which a pair of atoms is considered bonded (distance u 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 = min distance between boosted bonds (distance units) :l +Dcut = minimum distance between boosted bonds (distance units) :l alpha = boostostat relaxation time (time units) :l boost = desired time boost factor (unitless) :l zero or more keyword/value pairs may be appended :l @@ -40,66 +40,115 @@ 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 hyperdynamics simulation. The role of this fix -is a select a multiple pairs of atoms within the system at each -timestep to add a local bias potential to, which will alter their -dynamics. This is in contrast to the "fix -hyper/global"_fix_hyper_global.html command, which adds a global bias -potential to a single pair of atoms at each timestep. +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 across an energy barrier to a new potential energy basin, -the effect of the bias potential is to induce more rapid transitions. +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 dramatic speed-up in the effective wall-clock time of the -simulation. +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. -Cite various papers. +The equations and logic used by this fix 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. -The current strain of a bond IJ is defined as +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. -Eij = (Rij - R0ij) / R0ij +The definition of bonds, Eij, and Emax are the same for GHD and LHD. +The formula for Vij(max) and Fij(max) are also the same except for a +pre-factor Cij, explained below. -Emax = is the max of the absolute value of Eij for all IJ bonds. +The bias energy Vij applied to a bond IJ with maximum strain is -dVij = Vmax * (1 - (Eij/q)^2) for abs(Eij) < q - = 0 otherwise +Vij(max) = Cij * Vmax * (1 - (Eij/q)^2) for abs(Eij) < qfactor + = 0 otherwise :pre -Delta Vbias = minimum of dVij for all IJ bonds +The derivative of Vij(max) with respect to the position of each atom +in the IJ bond gives a force Fij(max) acting on the bond as -The boost factor B = exp(beta * Delta Vbias) -for a single timestep. +Fij(max) = - dVij(max)/dEij = 2 Cij Vmax Eij / qfactor^2 for abs(Eij) < qfactor + = 0 otherwise :pre -Thus the accumulated hypertime is simply +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 this bias energy and force is added +(on a particular timestep) to only one bond (pair of atoms) in the +system, the bond which has maximum strain Emax. + +In LHD, the bias energy and force -t_hyper = Sum (i = 1 to Nsteps) Bi * dt NOTE: Add eqs for boostostat and boost coeff. Explain how many bonds are boosted simultaneously and how to choose boost factor and initial Vmax. + + +: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 atoms in their equilibrium, -minimum-energy config, which are a distance Rij < cutbond, are -defined as a bonded pair. +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 Vbias (the bias potential) goes to 0.0. +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 too big, then transitions are affected b/c -the bias energy is non-zero at the transitions. If it is -too small than not must boost is achieved for a large system -with many bonds (some bonds Eij always exceeds qfactor). +If {qfactor} is set too large, then transitions from one energy basin +to another are affected because the bias potneial 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 the initial prefactor on the bias potential. -Should be chosen as estimate of final. Will be adjusted by -boost cooeficient +What about requested boost -The {Tequil} argument is part of the beta term in the -exponential factor that determines how much boost is + +The {Vmax} argument is the prefactor on the bias potential. It should +be set to 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 {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. + +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 achieved by the GHD algorithm. + The {Dcut} argument is the distance required between two bonds for them to be selected as both being boosted. The distance is between the center points of each bond. Actually between any pair of atoms in @@ -122,6 +171,8 @@ bonded atoms may become unphysically large, leading to bad dynamics. If chosen too small, the hyperdynamics run may be inefficient in the sense that events take a long time to occur. +:line + [Restart, fix_modify, output, run start/stop, minimize info:] No information about this fix is written to "binary restart @@ -165,11 +216,10 @@ is run (distance units) 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. The -quantities 6-19 are for the current hyper run. They are reset each -time a new hyper run is performed. The quantities 20-23 are -cummulative across multiple hyper runs, They are only set to initial -values once, when this fix is defined in the input script. +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 value = 0.0. The denominator is the count of all @@ -198,3 +248,12 @@ LAMMPS"_Section_start.html#start_3 section for more info. [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). + From 0c8ce199af59a490459f7a7f5e89fa6e2659199c Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 11 Oct 2018 16:32:30 -0600 Subject: [PATCH 06/19] more updates to hyper docs --- doc/src/fix_hyper_global.txt | 77 ++++++---- doc/src/fix_hyper_local.txt | 268 ++++++++++++++++++++++++++--------- 2 files changed, 245 insertions(+), 100 deletions(-) diff --git a/doc/src/fix_hyper_global.txt b/doc/src/fix_hyper_global.txt index cd66f5585d..655e2655db 100644 --- a/doc/src/fix_hyper_global.txt +++ b/doc/src/fix_hyper_global.txt @@ -47,12 +47,12 @@ 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 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. +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 @@ -87,7 +87,7 @@ 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 force Fij(max) acting on the bond as +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 @@ -100,7 +100,7 @@ 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 arguement to this fix. Note that Bi >= 1 at every step. +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 @@ -108,21 +108,21 @@ 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 system time t_hyper for a GHD simulation running for {N} +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 the denominator is elapsed time for a normal MD run. +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 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. +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 @@ -143,22 +143,32 @@ 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 potneial is non-zero at the +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 a reasonable value. -The {Vmax} argument is the prefactor on the bias potential. It should -be set to 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 {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. +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 @@ -167,7 +177,7 @@ 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 achieved by the GHD algorithm. +of {Vmax}, the more boost will be achievable by the GHD algorithm. :line @@ -204,18 +214,23 @@ 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 physical event may -occur in the same {Nevent} time window. +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 an event. 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. +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". diff --git a/doc/src/fix_hyper_local.txt b/doc/src/fix_hyper_local.txt index 6585167f3b..e4cbc42c7f 100644 --- a/doc/src/fix_hyper_local.txt +++ b/doc/src/fix_hyper_local.txt @@ -10,7 +10,7 @@ fix hyper/local command :h3 [Syntax:] -fix ID group-ID hyper/local cutbond qfactor Vmax Tequil Dcut alpha boost :pre +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 @@ -20,14 +20,9 @@ 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 -boost = desired time boost factor (unitless) :l +Btarget = desired time boost factor (unitless) :l zero or more keyword/value pairs may be appended :l -keyword = {histo} or {lost} or {check/bias} or {check/coeff} - {histo} values = Nevery Nbin delta Nout - Nevery = histogram bond bias coefficients every this many timesteps - Nbin = # of histogram bins - delta = width of each histogram bin - Nout = output histogram counts every this many timesteps +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 @@ -61,26 +56,26 @@ 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 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. +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 formula for Vij(max) and Fij(max) are also the same except for a +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 + = 0 otherwise :pre The derivative of Vij(max) with respect to the position of each atom -in the IJ bond gives a force Fij(max) acting on the bond as +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 @@ -88,22 +83,76 @@ Fij(max) = - dVij(max)/dEij = 2 Cij Vmax Eij / qfactor^2 for abs(Eij) < qfacto 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 this bias energy and force is added -(on a particular timestep) to only one bond (pair of atoms) in the -system, the bond which has maximum strain Emax. +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, the bias energy and force +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. -NOTE: Add eqs for boostostat and boost coeff. -Explain how many bonds are boosted simultaneously -and how to choose boost factor and initial Vmax. +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 GHD. +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 @@ -120,56 +169,92 @@ 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 potneial is non-zero at the +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. -What about requested boost +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. - -The {Vmax} argument is the prefactor on the bias potential. It should -be set to 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 {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: 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. +achieved as a function of the bias potential. See the discussion of +the {Btarget} argument below. -In general, the lower the value of {Tequil} and the higher the value -of {Vmax}, the more boost will be achieved by the GHD algorithm. +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. -The {Dcut} argument is the distance required between two bonds for -them to be selected as both being boosted. The distance is between -the center points of each bond. Actually between any pair of atoms in -either bond. +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. -The {alpha} argument is a pre-factor on the update equation -for each atom's boostostat: +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. -NOTE: give equation above +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 -Note that the units for {alpha} are in time units, similar -to other thermostat or barostat damping parameters +t_hyper = Btarget * N*dt :pre -The {boost} argument is the desired boost factor (e.g. 100x) -that all the atoms in the system will experience. +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. -NOTE: explain how to choose good value for this. If this parameter is -chosen to be too large, then the bias potential applied to pairs of -bonded atoms may become unphysically large, leading to bad dynamics. -If chosen too small, the hyperdynamics run may be inefficient in the -sense that events take a long time to occur. +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 @@ -189,21 +274,20 @@ the bias potential (energy units) applied on the current timestep, summed over all biased bonds. The vector stores the following quantities: -1 = # of boosted bonds on this step -2 = max strain of any bond on this step (unitless) -3 = average bias potential for all bonds on this step (energy units) -4 = average bonds/atom on this step -5 = average neighbor bonds/bond on this step :ul +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 boosted bonds/step during this run -10 = average bias potential for all bonds during this run (energy units) -11 = max bias potential for any bond during this run (energy units) -12 = min bias potential for any bond during this run (energy units) -13 = max distance from my box of any ghost atom with maxstrain < qfactor during th -is 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 @@ -222,13 +306,60 @@ 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 value = 0.0. The denominator is the count of all -biased bonds on all timesteps. +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". @@ -256,4 +387,3 @@ LAMMPS"_Section_start.html#start_3 section for more info. :link(Mironlhd) [(Miron)] R. A. Miron and K. A. Fichthorn, J Chem Phys, 119, 6210 (2003). - From d7a479d2f6642d41e0e2c8b2f752d5fec272d07f Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Thu, 11 Oct 2018 16:51:01 -0600 Subject: [PATCH 07/19] hyper example dir --- examples/README | 1 + examples/hyper/adatoms.list.37K | 184 +++++ examples/hyper/in.hyper.global | 99 +++ examples/hyper/in.hyper.local | 119 +++ examples/hyper/ptvoterlammps.eam | 1206 ++++++++++++++++++++++++++++++ 5 files changed, 1609 insertions(+) create mode 100644 examples/hyper/adatoms.list.37K create mode 100644 examples/hyper/in.hyper.global create mode 100644 examples/hyper/in.hyper.local create mode 100644 examples/hyper/ptvoterlammps.eam diff --git a/examples/README b/examples/README index 3c9c299819..e03dacec82 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 0000000000..520570186c --- /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 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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/in.hyper.global b/examples/hyper/in.hyper.global new file mode 100644 index 0000000000..8d770a1afb --- /dev/null +++ b/examples/hyper/in.hyper.global @@ -0,0 +1,99 @@ +# 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 800.0 +variable Vmax index 0.3 +variable qfactor index 0.3 +variable cutbond index 3.2 +variable cutevent index 1.1 +variable steps 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 4879387 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[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] + +thermo_modify lost ignore +thermo_modify temp tmobile + +thermo 100 + +# 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 custom 10000000 dump.* id type x y z +dump_modify 1 pad 6 + +dump 5 all image 10000000 static.*.ppm 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 5 pad 9 amap 1 3 sa 1 3 blue red green + +# run + +hyper ${steps} 100 HG event min 1.0e-6 1.0e-6 100 100 dump 1 dump 5 diff --git a/examples/hyper/in.hyper.local b/examples/hyper/in.hyper.local new file mode 100644 index 0000000000..02635e634f --- /dev/null +++ b/examples/hyper/in.hyper.local @@ -0,0 +1,119 @@ +# 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 800.0 +variable Vmax index 0.3 +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 100.0 +variable ghostcut index 12.0 +variable steps index 1000 +variable nx index 1 +variable ny index 1 +variable zoom index 1.8 +variable seed index 59830932 +variable tol index 1.0e-15 +variable add index 184 + +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[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] + +thermo_modify lost ignore +thermo_modify temp tmobile + +thermo 100 + +# dump + +write_dump all custom dump.initial id type x y z + +variable Dhop equal 0.1 +variable check atom "c_dsp[4] > v_Dhop" +compute dsp all displace/atom refresh check + +dump 1 all custom 1000000000 dump.* id type x y z +dump_modify 1 pad 6 thresh c_dsp[4] > ${Dhop} refresh c_dsp + +dump 5 all image 10000000 static.*.ppm 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 5 pad 6 amap 1 3 sa 1 3 blue red green + +# run + +hyper ${steps} 100 HL event min ${tol} ${tol} 1000 1000 dump 1 diff --git a/examples/hyper/ptvoterlammps.eam b/examples/hyper/ptvoterlammps.eam new file mode 100644 index 0000000000..780f76c0da --- /dev/null +++ b/examples/hyper/ptvoterlammps.eam @@ -0,0 +1,1206 @@ +lammps potential file (eam alloy format) generated from Voter potential 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+ -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 From 3b7ebbb8dfe808265ab29fc30c04fe79b5ca0926 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 12 Oct 2018 13:26:40 -0600 Subject: [PATCH 08/19] new hyper examples --- doc/src/fix_hyper_local.txt | 15 + doc/src/hyper.txt | 18 +- doc/src/prd.txt | 5 +- examples/hyper/global.000000.jpg | Bin 0 -> 72470 bytes examples/hyper/global.003000.jpg | Bin 0 -> 71795 bytes examples/hyper/global.038000.jpg | Bin 0 -> 70395 bytes examples/hyper/global.059000.jpg | Bin 0 -> 71492 bytes examples/hyper/in.hyper.global | 24 +- examples/hyper/in.hyper.local | 41 +- examples/hyper/local.000000.jpg | Bin 0 -> 493761 bytes examples/hyper/local.000700.jpg | Bin 0 -> 490185 bytes examples/hyper/local.000800.jpg | Bin 0 -> 488885 bytes examples/hyper/local.001100.jpg | Bin 0 -> 490525 bytes examples/hyper/log.hyper.global.g++.4 | 1243 +++++++++++++++++++++++++ examples/hyper/log.hyper.local.g++.16 | 993 ++++++++++++++++++++ src/REPLICA/fix_hyper_local.cpp | 8 +- src/REPLICA/hyper.cpp | 18 +- 17 files changed, 2292 insertions(+), 73 deletions(-) create mode 100644 examples/hyper/global.000000.jpg create mode 100644 examples/hyper/global.003000.jpg create mode 100644 examples/hyper/global.038000.jpg create mode 100644 examples/hyper/global.059000.jpg create mode 100644 examples/hyper/local.000000.jpg create mode 100644 examples/hyper/local.000700.jpg create mode 100644 examples/hyper/local.000800.jpg create mode 100644 examples/hyper/local.001100.jpg create mode 100644 examples/hyper/log.hyper.global.g++.4 create mode 100644 examples/hyper/log.hyper.local.g++.16 diff --git a/doc/src/fix_hyper_local.txt b/doc/src/fix_hyper_local.txt index e4cbc42c7f..b8e5cf07da 100644 --- a/doc/src/fix_hyper_local.txt +++ b/doc/src/fix_hyper_local.txt @@ -216,6 +216,21 @@ 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 diff --git a/doc/src/hyper.txt b/doc/src/hyper.txt index e862af2235..936fb665d3 100644 --- a/doc/src/hyper.txt +++ b/doc/src/hyper.txt @@ -17,15 +17,12 @@ 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 {time} or {dump} or {rebond} :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 - {time} value = {steps} or {clock} - {steps} = simulation runs for N timesteps (default) - {clock} = simulation runs until hyper time exceeds N timesteps {dump} value = dump-ID dump-ID = ID of dump to trigger whenever an event takes place {rebond} value = Nrebond @@ -73,9 +70,8 @@ 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 wall-clock second, more physical time elapses and more -events occur. See the "prd"_prd.html doc page for more info about -PRD. +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: @@ -146,14 +142,6 @@ 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 {time} keyword determines how the {N} timesteps argument is -interpreted. If {time} is set to {steps}, then hyperdynamics is run -for {N} timesteps. If the time acceleration provided by the bias -potential is 10x, then that is the same as running a normal (unbiased) -MD simulation for 10N steps. If {time} is set to {clock}, then -hyperdynamics would run for N/10 steps, since that would correspond to -an elapsed real time of N*dt. - 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} diff --git a/doc/src/prd.txt b/doc/src/prd.txt index 43c0d309c8..e1d6fc1b4e 100644 --- a/doc/src/prd.txt +++ b/doc/src/prd.txt @@ -70,9 +70,8 @@ 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 wall-clock second, more physical time elapses and more -events occur. See the "hyper"_hyper.html doc page for more info about -HD. +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. 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z8MOhAy;P*QE^#zqbS>{=FsAL)M~j!d#8ML5J%ps)9M-E9M>lu^n->b zrd#zL&2#-jm7crew^}xC#@o-h`~5$=c(!bHJ3J^#1R-H+|?#x%vp{}>T9B& z7x|AL7oNST>dxxhR0T)PQ#PV8_p5`7d1L#oap_i4{r>=rn!;Inz0vAW;|iR-veBJH z_uIGzs7Q!AxVx5MS36hGQ~;224h?iHB5`U*k3J!sD#lcn zi1Y~cAV=P&%cu-}>f&O&nK;}?sn+}-yvDiSUXwkTaeSv6Jr0IzvmxunR-WY}Ld?Jc zSudz4A1EZ%JBx`YKRMuZ6|FokeUCdApQf9Oyo=)SO69@EdJ2$F$6Ch(j)tDHu}iETJkYj`-@)3SKPSL?rTSJ$69fp-m(?hdK!>Sdz$p v_Dhop" -compute dsp all displace/atom refresh check - -dump 1 all custom 1000000000 dump.* id type x y z -dump_modify 1 pad 6 thresh c_dsp[4] > ${Dhop} refresh c_dsp - -dump 5 all image 10000000 static.*.ppm v_acolor type & +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 5 pad 6 amap 1 3 sa 1 3 blue red green +dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green # run -hyper ${steps} 100 HL event min ${tol} ${tol} 1000 1000 dump 1 +hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 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= 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.hyper.local.g++.16 b/examples/hyper/log.hyper.local.g++.16 new file mode 100644 index 0000000000..480fcf0248 --- /dev/null +++ b/examples/hyper/log.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/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index b60ba7339f..4a275a23f7 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -98,6 +98,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) : int iarg = 10; while (iarg < narg) { + /* if (strcmp(arg[iarg],"histo") == 0) { if (iarg+5 > narg) error->all(FLERR,"Illegal fix hyper/local command"); histoflag = 1; @@ -109,8 +110,9 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) : histo_delta <= 0.0 || histo_print <= 0) error->all(FLERR,"Illegal fix hyper/local command"); iarg += 5; + */ - } else if (strcmp(arg[iarg],"lostbond") == 0) { + 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; @@ -272,7 +274,7 @@ void FixHyperLocal::init() if (cutghost < dcut) error->all(FLERR,"Fix hyper/local bond cutoff exceeds ghost atom range - " "use comm_modify cutoff command"); - if (cutghost < dcut+cutbond && me == 0) + 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"); } @@ -655,6 +657,7 @@ void FixHyperLocal::pre_reverse(int eflag, int vflag) // DEBUG info for Max and Min bias coeffs every step + /* // if (update->ntimestep >= 300000) { if (update->ntimestep >= 0) { @@ -795,6 +798,7 @@ void FixHyperLocal::pre_reverse(int eflag, int vflag) inbondi,inbondj,incoeff,inbias,instraddle,mbrmax); } } + */ // end of DEBUG diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index 0449943215..cd8e66447a 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -178,7 +178,6 @@ void Hyper::command(int narg, char **arg) nbuild = ndanger = 0; time_dynamics = time_quench = 0.0; - double clock = 0.0; if (hyperenable) fix_hyper->init_hyper(); @@ -227,14 +226,10 @@ void Hyper::command(int narg, char **arg) } fix_event->restore_state_quench(); - - // NOTE: replace clock with hypertime - //clock = clock + t_event*universe->nworlds; - if (stepmode == 0) istep = update->ntimestep - update->beginstep; - else istep = clock; + istep = update->ntimestep - update->beginstep; } - if (stepmode) nsteps = update->ntimestep - update->beginstep; + nsteps = update->ntimestep - update->beginstep; // set total timers and counters so Finish() will process them @@ -302,6 +297,7 @@ void Hyper::command(int narg, char **arg) 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"); @@ -504,7 +500,6 @@ void Hyper::options(int narg, char **arg) ftol = 1.0e-4; maxiter = 40; maxeval = 50; - stepmode = 0; dumpflag = 0; ndump = 0; dumplist = NULL; @@ -521,13 +516,6 @@ void Hyper::options(int narg, char **arg) if (maxiter < 0) error->all(FLERR,"Illegal hyper command"); iarg += 5; - } else if (strcmp(arg[iarg],"time") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command"); - if (strcmp(arg[iarg+1],"steps") == 0) stepmode = 0; - else if (strcmp(arg[iarg+1],"clock") == 0) stepmode = 1; - else error->all(FLERR,"Illegal hyper command"); - iarg += 2; - } else if (strcmp(arg[iarg],"dump") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command"); dumpflag = 1; From 90caf0019ce517cc85e03d5385c5c97690e114b0 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 12 Oct 2018 13:37:03 -0600 Subject: [PATCH 09/19] fix doc page errors --- doc/src/fix_hyper_global.txt | 4 ++-- doc/src/fix_hyper_local.txt | 2 +- doc/src/hyper.txt | 4 ++-- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/doc/src/fix_hyper_global.txt b/doc/src/fix_hyper_global.txt index 655e2655db..55c63547af 100644 --- a/doc/src/fix_hyper_global.txt +++ b/doc/src/fix_hyper_global.txt @@ -146,8 +146,8 @@ 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 a reasonable value. +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 diff --git a/doc/src/fix_hyper_local.txt b/doc/src/fix_hyper_local.txt index b8e5cf07da..dfdd22251a 100644 --- a/doc/src/fix_hyper_local.txt +++ b/doc/src/fix_hyper_local.txt @@ -172,7 +172,7 @@ 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 +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 diff --git a/doc/src/hyper.txt b/doc/src/hyper.txt index 936fb665d3..b6fe27b9c7 100644 --- a/doc/src/hyper.txt +++ b/doc/src/hyper.txt @@ -73,7 +73,7 @@ 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" +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 @@ -121,7 +121,7 @@ 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. +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 From 5062c43aea6b267bacd2dadcd66825e737af068e Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Fri, 12 Oct 2018 14:03:49 -0600 Subject: [PATCH 10/19] rename example outputs --- ...{global.000000.jpg => global.10Oct18.000000.jpg} | Bin ...{global.003000.jpg => global.10Oct18.003000.jpg} | Bin ...{global.038000.jpg => global.10Oct18.038000.jpg} | Bin ...{global.059000.jpg => global.10Oct18.059000.jpg} | Bin .../{local.000000.jpg => local.10Oct18.000000.jpg} | Bin .../{local.000700.jpg => local.10Oct18.000700.jpg} | Bin .../{local.000800.jpg => local.10Oct18.000800.jpg} | Bin .../{local.001100.jpg => local.10Oct18.001100.jpg} | Bin ....global.g++.4 => log.10Oct18.hyper.global.g++.4} | 0 ....local.g++.16 => log.10Oct18.hyper.local.g++.16} | 0 10 files changed, 0 insertions(+), 0 deletions(-) rename examples/hyper/{global.000000.jpg => global.10Oct18.000000.jpg} (100%) rename examples/hyper/{global.003000.jpg => global.10Oct18.003000.jpg} (100%) rename examples/hyper/{global.038000.jpg => global.10Oct18.038000.jpg} (100%) rename examples/hyper/{global.059000.jpg => global.10Oct18.059000.jpg} (100%) rename examples/hyper/{local.000000.jpg => local.10Oct18.000000.jpg} (100%) rename examples/hyper/{local.000700.jpg => local.10Oct18.000700.jpg} (100%) rename examples/hyper/{local.000800.jpg => local.10Oct18.000800.jpg} (100%) rename examples/hyper/{local.001100.jpg => local.10Oct18.001100.jpg} (100%) rename examples/hyper/{log.hyper.global.g++.4 => log.10Oct18.hyper.global.g++.4} (100%) rename examples/hyper/{log.hyper.local.g++.16 => log.10Oct18.hyper.local.g++.16} (100%) diff --git a/examples/hyper/global.000000.jpg b/examples/hyper/global.10Oct18.000000.jpg similarity index 100% rename from examples/hyper/global.000000.jpg rename to examples/hyper/global.10Oct18.000000.jpg diff --git a/examples/hyper/global.003000.jpg b/examples/hyper/global.10Oct18.003000.jpg similarity index 100% rename from examples/hyper/global.003000.jpg rename to examples/hyper/global.10Oct18.003000.jpg diff --git a/examples/hyper/global.038000.jpg b/examples/hyper/global.10Oct18.038000.jpg similarity index 100% rename from examples/hyper/global.038000.jpg rename to examples/hyper/global.10Oct18.038000.jpg diff --git a/examples/hyper/global.059000.jpg b/examples/hyper/global.10Oct18.059000.jpg similarity index 100% rename from examples/hyper/global.059000.jpg rename to examples/hyper/global.10Oct18.059000.jpg diff --git a/examples/hyper/local.000000.jpg b/examples/hyper/local.10Oct18.000000.jpg similarity index 100% rename from examples/hyper/local.000000.jpg rename to examples/hyper/local.10Oct18.000000.jpg diff --git a/examples/hyper/local.000700.jpg b/examples/hyper/local.10Oct18.000700.jpg similarity index 100% rename from examples/hyper/local.000700.jpg rename to examples/hyper/local.10Oct18.000700.jpg diff --git a/examples/hyper/local.000800.jpg b/examples/hyper/local.10Oct18.000800.jpg similarity index 100% rename from examples/hyper/local.000800.jpg rename to examples/hyper/local.10Oct18.000800.jpg diff --git a/examples/hyper/local.001100.jpg b/examples/hyper/local.10Oct18.001100.jpg similarity index 100% rename from examples/hyper/local.001100.jpg rename to examples/hyper/local.10Oct18.001100.jpg diff --git a/examples/hyper/log.hyper.global.g++.4 b/examples/hyper/log.10Oct18.hyper.global.g++.4 similarity index 100% rename from examples/hyper/log.hyper.global.g++.4 rename to examples/hyper/log.10Oct18.hyper.global.g++.4 diff --git a/examples/hyper/log.hyper.local.g++.16 b/examples/hyper/log.10Oct18.hyper.local.g++.16 similarity index 100% rename from examples/hyper/log.hyper.local.g++.16 rename to examples/hyper/log.10Oct18.hyper.local.g++.16 From fe07ad279db17ee517a4336de8f337e4a95d8b55 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 12 Nov 2018 10:57:43 -0700 Subject: [PATCH 11/19] added NULL declations to constructor, removed debug code --- src/REPLICA/fix_hyper_global.cpp | 15 ++- src/REPLICA/fix_hyper_local.cpp | 214 +++---------------------------- src/REPLICA/hyper.cpp | 4 +- 3 files changed, 28 insertions(+), 205 deletions(-) diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index ba45e47407..8508b23440 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -35,15 +35,15 @@ 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) + FixHyper(lmp, narg, arg), blist(NULL), xold(NULL), tagold(NULL) { - // NOTE: add NULL declarations - // NOTE: count/output # of timesteps on which bias is non-zero - // NOTE: require newton on? - if (atom->map_style == 0) error->all(FLERR,"Fix hyper/global command requires atom map"); @@ -121,6 +121,9 @@ void FixHyperGlobal::init_hyper() 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 @@ -280,8 +283,6 @@ void FixHyperGlobal::pre_reverse(int eflag, int vflag) f[jmax][2] -= delz*fbiasr; } else nobias++; - // NOTE: should there be a virial contribution from boosted bond? - // output quantities outvec[0] = vbias; diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 4a275a23f7..7072197a28 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -44,10 +44,11 @@ enum{IGNORE,WARN,ERROR}; /* ---------------------------------------------------------------------- */ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) : - FixHyper(lmp, narg, 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) { - // NOTE: add NULL declarations - // error checks // solution for tagint != int is to worry about storing // local index vs global ID in same variable @@ -258,7 +259,17 @@ void FixHyperLocal::init_hyper() void FixHyperLocal::init() { - alpha = update->dt / alpha_user; + // 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 @@ -279,11 +290,8 @@ void FixHyperLocal::init() "may not allow for atom drift between events"); } - // NOTE: error if not newton, - // since bond force bias will not be applied correctly to straddle bonds? - // NOTE: if exclusions are enabled, some near-neighbors won't appear - // will be missed in bonds - WARN if molecular system? + alpha = update->dt / alpha_user; // need an occasional full neighbor list with cutoff = Dcut // do not need to include neigh skin in cutoff, @@ -652,160 +660,6 @@ void FixHyperLocal::pre_reverse(int eflag, int vflag) // 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 - - - - // DEBUG info for Max and Min bias coeffs every step - - /* - // if (update->ntimestep >= 300000) { - if (update->ntimestep >= 0) { - - double emaxi,emaxj,maxboost_region; - double mincoeff = 1.0e20; - double maxcoeff = -1.0e20; - double delta; - double maxcoeffprev,deltamax,eimax,ejmax,emaximax,emaxjmax,mbrmax; - double mincoeffprev,deltamin,eimin,ejmin,emaximin,emaxjmin,mbrmin; - int itagmax,jtagmax,jtagmax2; - int itagmin,jtagmin,jtagmin2; - - 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); - delta = -alpha * (maxboost_region-boosttarget) / boosttarget; - boostcoeff += delta; - - if (boostcoeff > maxcoeff) { - maxcoeffprev = boostcoeff - delta; - maxcoeff = boostcoeff; - itagmax = tag[i]; - jtagmax = tag[j]; - jtagmax2 = bonds[i][m].jtag; - deltamax = delta; - eimax = maxstrain[i]; - ejmax = maxstrain[j]; - emaximax = emaxi; - emaxjmax = emaxj; - mbrmax = maxboost_region; - } - - if (boostcoeff < mincoeff) { - mincoeffprev = boostcoeff - delta; - mincoeff = boostcoeff; - itagmin = tag[i]; - jtagmin = tag[j]; - jtagmin2 = bonds[i][m].jtag; - deltamin = delta; - eimin = maxstrain[i]; - ejmin = maxstrain[j]; - emaximin = emaxi; - emaxjmin = emaxj; - mbrmin = maxboost_region; - } - } - } - - // min/max owner = procs that own the Min and Max bias coeffs - - pairme.value = mincoeff; - pairme.proc = me; - MPI_Allreduce(&pairme,&pairall,1,MPI_DOUBLE_INT,MPI_MINLOC,world); - int minowner = pairall.proc; - - pairme.value = maxcoeff; - pairme.proc = me; - MPI_Allreduce(&pairme,&pairall,1,MPI_DOUBLE_INT,MPI_MAXLOC,world); - int maxowner = pairall.proc; - - // get info about which atom and bond influenced Max coeff - // querystrain = strain of bond that is influencing the max Cij - // inbondi,inbondj = ID of I,J atoms in the influence bond - // incoeff = bias coeff of influence bond - // inbias = 1/0 if inflence bond is biased or not on this step - // instraddle = 1/0 if influence bond straddles proc boundary or not - - double querystrain; - if (maxowner == me) querystrain = MAX(emaximax,emaxjmax); - MPI_Bcast(&querystrain,1,MPI_DOUBLE,maxowner,world); - - int count = 0; - for (i = 0; i < nlocal; i++) { - m = maxstrain_bondindex[i]; - if (tag[i] > bonds[i][m].jtag) continue; - if (querystrain == maxstrain[i]) count++; - } - - int countall; - MPI_Allreduce(&count,&countall,1,MPI_INT,MPI_SUM,world); - - int inbias = 0; - int instraddle = countall; // output in rare case countall != 1 - tagint inbondi = 0; - tagint inbondj = 0; - double incoeff = 0.0; - - if (countall == 1) { - int procowner; - int proc = 0; - for (i = 0; i < nlocal; i++) { - m = maxstrain_bondindex[i]; - if (tag[i] > bonds[i][m].jtag) continue; - if (querystrain == maxstrain[i]) { - proc = me; - inbondi = tag[i]; - inbondj = bonds[i][m].jtag; - incoeff = bonds[i][m].boostcoeff; - instraddle = 0; - if (bonds[i][m].j >= nlocal) instraddle = 1; - inbias = 0; - for (int iboost = 0; iboost < nboost; iboost++) - if (boost[iboost] == i) inbias = 1; - } - } - - MPI_Allreduce(&proc,&procowner,1,MPI_INT,MPI_MAX,world); - MPI_Bcast(&inbondi,1,MPI_LMP_TAGINT,procowner,world); - MPI_Bcast(&inbondj,1,MPI_LMP_TAGINT,procowner,world); - MPI_Bcast(&incoeff,1,MPI_DOUBLE,procowner,world); - MPI_Bcast(&instraddle,1,MPI_INT,procowner,world); - MPI_Bcast(&inbias,1,MPI_INT,procowner,world); - } - - // output by procs that own the Min and Max bias coeffs - - if (minowner == me) { - printf("MinCoeff %ld %d : %d %d %d : prev/delta/new %g %g %g : " - "Eij %g %g %g %g : BR %g\n", - update->ntimestep,comm->me,itagmin,jtagmin,jtagmin2, - mincoeffprev,deltamin,mincoeff,eimin,ejmin,emaximin,emaxjmin,mbrmin); - } - if (maxowner == me) { - printf("MaxCoeff %ld %d : %d %d %d : prev/delta/new %g %g %g : " - "Eij %g %g %g %g : Bond %d %d %g %d %d : BR %g\n", - update->ntimestep,comm->me,itagmax,jtagmax,jtagmax2, - maxcoeffprev,deltamax,maxcoeff, - eimax,ejmax,emaximax,emaxjmax, - inbondi,inbondj,incoeff,inbias,instraddle,mbrmax); - } - } - */ - - // end of DEBUG - - - - - double myboost = 0.0; double emaxi,emaxj,maxboost_region; @@ -822,7 +676,7 @@ void FixHyperLocal::pre_reverse(int eflag, int vflag) boostcoeff = bonds[i][m].boostcoeff; maxboost_region = exp(beta * boostcoeff*vbias); boostcoeff -= alpha * (maxboost_region-boosttarget) / boosttarget; - // COMMENT OUT for now + // COMMENT OUT for now - need better way to bound boostcoeff //boostcoeff = MIN(boostcoeff,COEFFMAX); myboost += boostcoeff; maxboostcoeff = MAX(maxboostcoeff,boostcoeff); @@ -954,40 +808,6 @@ void FixHyperLocal::pre_reverse(int eflag, int vflag) } } } - - // DEBUG timing output - // examine these timings for new hyper/local before delete this code - // verify that boost cooefs stay in sync for 2 copies of each bond - // before delete this code - - /* - time8 = MPI_Wtime(); - - timefirst += time2-time1; - timesecond += time3-time2; - timethird += time4-time3; - timefourth += time5-time4; - timefifth += time6-time5; - timesixth += time7-time6; - timeseventh += time8-time7; - timetotal += time8-time1; - - double bpera = compute_vector(6); - double nbperb = compute_vector(7); - - if (update->ntimestep == 10000 && me == 0) { - printf("TIME First %g\n",timefirst); - printf("TIME Second %g\n",timesecond); - printf("TIME Third %g\n",timethird); - printf("TIME Fourth %g\n",timefourth); - printf("TIME Fifth %g\n",timefifth); - printf("TIME Sixth %g\n",timesixth); - printf("TIME Seventh %g\n",timeseventh); - printf("TIME Total %g\n",timetotal); - printf("Bonds/atom, neigh-bonds/bond %g %g\n",bpera,nbperb); - also print nbondbuild and tbondbuild - } - */ } /* ---------------------------------------------------------------------- */ diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index cd8e66447a..9e7dc34b13 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -40,7 +40,9 @@ enum{NOHYPER,GLOBAL,LOCAL}; /* ---------------------------------------------------------------------- */ -Hyper::Hyper(LAMMPS *lmp) : Pointers(lmp) {} +Hyper::Hyper(LAMMPS *lmp) : + Pointers(lmp), dumplist(NULL) +{} /* ---------------------------------------------------------------------- perform hyperdynamics simulation From 0ca02b6f41029dd9d2ab047b0510154a56665687 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Mon, 12 Nov 2018 17:23:15 -0700 Subject: [PATCH 12/19] added new commands to doc pages, fixed a few missing entries as well --- doc/src/Commands_all.txt | 1 + doc/src/Commands_fix.txt | 7 +++++-- doc/src/commands_list.txt | 1 + doc/src/compute.txt | 1 + doc/src/fix.txt | 4 ++++ doc/src/fixes.txt | 2 ++ doc/src/lammps.book | 3 +++ src/REPLICA/fix_event_hyper.cpp | 4 ++-- src/REPLICA/fix_hyper.cpp | 2 +- src/REPLICA/fix_hyper_global.cpp | 6 +++--- src/REPLICA/fix_hyper_local.cpp | 8 ++++---- src/REPLICA/hyper.cpp | 6 +++--- 12 files changed, 30 insertions(+), 15 deletions(-) diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt index 6f54681342..c0b8c4516d 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 77684390bd..6d8f67b503 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/commands_list.txt b/doc/src/commands_list.txt index db3ef36ddf..78fa9fbf87 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 857795ffe5..761d3fe29f 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 8d00fa987d..1a216319b0 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/fixes.txt b/doc/src/fixes.txt index 36ccd4f167..eb52583dce 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/lammps.book b/doc/src/lammps.book index 419789b2a2..3ec314e09e 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/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp index 7dd306c735..448228515f 100644 --- a/src/REPLICA/fix_event_hyper.cpp +++ b/src/REPLICA/fix_event_hyper.cpp @@ -11,8 +11,8 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include -#include +#include +#include #include "fix_event_hyper.h" #include "atom.h" #include "update.h" diff --git a/src/REPLICA/fix_hyper.cpp b/src/REPLICA/fix_hyper.cpp index 9f01d9542c..2d51d8f6ec 100644 --- a/src/REPLICA/fix_hyper.cpp +++ b/src/REPLICA/fix_hyper.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include +#include #include "fix_hyper.h" using namespace LAMMPS_NS; diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index 8508b23440..c90c18becb 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #include -#include -#include -#include +#include +#include +#include #include "fix_hyper_global.h" #include "atom.h" #include "update.h" diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 7072197a28..2a0c9fc92e 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #include -#include -#include -#include +#include +#include +#include #include "fix_hyper_local.h" #include "atom.h" #include "update.h" @@ -99,7 +99,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) : 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; diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index 9e7dc34b13..28d98a81b2 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -11,9 +11,9 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include -#include -#include +#include +#include +#include #include "hyper.h" #include "update.h" #include "atom.h" From 5cb24632044b1b1e71a295b3548c5ce840a8f505 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Nov 2018 20:33:30 -0500 Subject: [PATCH 13/19] c++ style include files do not have a .h extension --- src/REPLICA/fix_event_hyper.cpp | 4 ++-- src/REPLICA/fix_hyper.cpp | 2 +- src/REPLICA/fix_hyper_global.cpp | 6 +++--- src/REPLICA/fix_hyper_local.cpp | 6 +++--- src/REPLICA/hyper.cpp | 6 +++--- 5 files changed, 12 insertions(+), 12 deletions(-) diff --git a/src/REPLICA/fix_event_hyper.cpp b/src/REPLICA/fix_event_hyper.cpp index 448228515f..eae1ad021d 100644 --- a/src/REPLICA/fix_event_hyper.cpp +++ b/src/REPLICA/fix_event_hyper.cpp @@ -11,8 +11,8 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include -#include +#include +#include #include "fix_event_hyper.h" #include "atom.h" #include "update.h" diff --git a/src/REPLICA/fix_hyper.cpp b/src/REPLICA/fix_hyper.cpp index 2d51d8f6ec..829d4b2474 100644 --- a/src/REPLICA/fix_hyper.cpp +++ b/src/REPLICA/fix_hyper.cpp @@ -11,7 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include +#include #include "fix_hyper.h" using namespace LAMMPS_NS; diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index c90c18becb..980dd6aff1 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #include -#include -#include -#include +#include +#include +#include #include "fix_hyper_global.h" #include "atom.h" #include "update.h" diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 2a0c9fc92e..0c871d778a 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -12,9 +12,9 @@ ------------------------------------------------------------------------- */ #include -#include -#include -#include +#include +#include +#include #include "fix_hyper_local.h" #include "atom.h" #include "update.h" diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index 28d98a81b2..04ff43aa02 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -11,9 +11,9 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#include -#include -#include +#include +#include +#include #include "hyper.h" #include "update.h" #include "atom.h" From c4c90a96ec35cfd1983f4f00757f32cd6456013d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Nov 2018 20:49:01 -0500 Subject: [PATCH 14/19] avoid void return from non-void function --- src/REPLICA/fix_hyper_global.cpp | 2 ++ src/REPLICA/fix_hyper_local.cpp | 2 ++ 2 files changed, 4 insertions(+) diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index 980dd6aff1..14038cd6d2 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -467,6 +467,8 @@ double FixHyperGlobal::compute_vector(int i) if (i == 8) return t_hyper; if (i == 9) return (double) nevent; if (i == 10) return (double) nevent_atom; + + return 0.0; } /* ---------------------------------------------------------------------- diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 0c871d778a..8d198e404d 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -1378,6 +1378,8 @@ double FixHyperLocal::compute_vector(int i) MPI_Allreduce(&nnewbond,&allnew,1,MPI_INT,MPI_SUM,world); return (double) 0.5*allnew; } + + return 0.0; } /* ---------------------------------------------------------------------- From 443644025f5ba5b7cfaab6ecac01ecb6c03c89cf Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Nov 2018 20:50:14 -0500 Subject: [PATCH 15/19] silence compiler warnings --- src/REPLICA/fix_hyper_global.cpp | 2 ++ src/REPLICA/fix_hyper_local.cpp | 2 ++ 2 files changed, 4 insertions(+) diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index 14038cd6d2..7b120c3327 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -487,6 +487,8 @@ double FixHyperGlobal::query(int i) if (i == 7) return compute_vector(5); // fraction with zero bias error->all(FLERR,"Invalid query to fix hyper/global"); + + return 0.0; } /* ---------------------------------------------------------------------- diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 8d198e404d..4152bd3836 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -1417,6 +1417,8 @@ double FixHyperLocal::query(int i) 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; } /* ---------------------------------------------------------------------- From b776f0f29f8771366a44560d53e733b637e714d1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Nov 2018 21:11:55 -0500 Subject: [PATCH 16/19] remove dead code and silence warnings about unused parameters --- src/REPLICA/fix_hyper_global.cpp | 12 +++++------- src/REPLICA/fix_hyper_local.cpp | 13 ++++++------- src/REPLICA/hyper.cpp | 4 ++-- 3 files changed, 13 insertions(+), 16 deletions(-) diff --git a/src/REPLICA/fix_hyper_global.cpp b/src/REPLICA/fix_hyper_global.cpp index 7b120c3327..d119083a3b 100644 --- a/src/REPLICA/fix_hyper_global.cpp +++ b/src/REPLICA/fix_hyper_global.cpp @@ -136,7 +136,7 @@ void FixHyperGlobal::init() /* ---------------------------------------------------------------------- */ -void FixHyperGlobal::init_list(int id, NeighList *ptr) +void FixHyperGlobal::init_list(int /* id */, NeighList *ptr) { list = ptr; } @@ -167,7 +167,7 @@ void FixHyperGlobal::setup_pre_reverse(int eflag, int vflag) void FixHyperGlobal::pre_neighbor() { - int i,m,jnum,iold,jold,ilocal,jlocal; + int m,iold,jold,ilocal,jlocal; double distsq; // reset local IDs for owned bond atoms, since atoms have migrated @@ -200,10 +200,10 @@ void FixHyperGlobal::pre_neighbor() /* ---------------------------------------------------------------------- */ -void FixHyperGlobal::pre_reverse(int eflag, int vflag) +void FixHyperGlobal::pre_reverse(int /* eflag */, int /* vflag */) { int i,j,m,imax,jmax; - double xtmp,ytmp,ztmp,delx,dely,delz; + double delx,dely,delz; double r,r0,estrain,rmax,r0max,emax,dt_boost; double vbias,fbias,fbiasr; @@ -299,11 +299,9 @@ void FixHyperGlobal::pre_reverse(int eflag, int vflag) void FixHyperGlobal::build_bond_list(int natom) { - int i,j,n,ii,jj,inum,jnum; + int i,j,ii,jj,inum,jnum; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *ilist,*jlist,*numneigh,**firstneigh; - tagint *bptr; - double *rptr; if (natom) { nevent++; diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index 4152bd3836..a7d384905d 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -316,7 +316,7 @@ void FixHyperLocal::init() /* ---------------------------------------------------------------------- */ -void FixHyperLocal::init_list(int id, NeighList *ptr) +void FixHyperLocal::init_list(int /* id */, NeighList *ptr) { list = ptr; } @@ -413,7 +413,7 @@ void FixHyperLocal::pre_neighbor() /* ---------------------------------------------------------------------- */ -void FixHyperLocal::pre_reverse(int eflag, int vflag) +void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) { int i,j,m,ii,jj,inum,jnum,iold,jold,nbond,bondindex; tagint itag,jtag; @@ -788,7 +788,6 @@ void FixHyperLocal::pre_reverse(int eflag, int vflag) if (checkcoeff && update->ntimestep % checkcoeff_every == 0) { int jb,jbonds; - double ibias,jbias; for (i = 0; i < nlocal; i++) { nbond = numbond[i]; @@ -998,9 +997,9 @@ void FixHyperLocal::build_bond_list(int natom) /* ---------------------------------------------------------------------- */ int FixHyperLocal::pack_forward_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) + int /* pbc_flag */, int * /* pbc */) { - int i,j,k,m,ibond,nbond,start; + int i,j,m; m = 0; @@ -1039,7 +1038,7 @@ int FixHyperLocal::pack_forward_comm(int n, int *list, double *buf, void FixHyperLocal::unpack_forward_comm(int n, int first, double *buf) { - int i,j,k,m,last,ibond,nbond,jlocal,flag; + int i,m,last; m = 0; last = first + n; @@ -1158,7 +1157,7 @@ void FixHyperLocal::grow_arrays(int nmax) copy values within local atom-based arrays ------------------------------------------------------------------------- */ -void FixHyperLocal::copy_arrays(int i, int j, int delflag) +void FixHyperLocal::copy_arrays(int i, int j, int /* delflag */) { // avoid valgrind copy-to-self warning diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index 04ff43aa02..51490702fb 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -413,7 +413,7 @@ void Hyper::command(int narg, char **arg) short dynamics run ------------------------------------------------------------------------- */ -void Hyper::dynamics(int nsteps, double &time_category) +void Hyper::dynamics(int nsteps, double & /* time_category */) { update->whichflag = 1; update->nsteps = nsteps; @@ -470,7 +470,7 @@ void Hyper::quench(int flag) //update->minimize->setup_minimal(1); // NOTE: what doing with ncalls? - int ncalls = neighbor->ncalls; + // int ncalls = neighbor->ncalls; timer->barrier_start(); update->minimize->run(maxiter); From 7e779d16de45ac9fff68eaec1b1ebeaf3a0f6b2b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Nov 2018 21:33:37 -0500 Subject: [PATCH 17/19] correct broken links in manual reported by 'make html' --- doc/src/fix_hyper_global.txt | 9 ++++----- doc/src/fix_hyper_local.txt | 8 ++++---- doc/src/hyper.txt | 2 +- 3 files changed, 9 insertions(+), 10 deletions(-) diff --git a/doc/src/fix_hyper_global.txt b/doc/src/fix_hyper_global.txt index 55c63547af..27396491d2 100644 --- a/doc/src/fix_hyper_global.txt +++ b/doc/src/fix_hyper_global.txt @@ -190,11 +190,10 @@ 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"_Section_howto.html#howto_15. The scalar is the magnitude of -the bias potential (energy units) applied on the current timestep. -The vector stores the following quantities: +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) diff --git a/doc/src/fix_hyper_local.txt b/doc/src/fix_hyper_local.txt index dfdd22251a..4af6ab5a55 100644 --- a/doc/src/fix_hyper_local.txt +++ b/doc/src/fix_hyper_local.txt @@ -62,7 +62,7 @@ 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 +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. @@ -284,7 +284,7 @@ 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"_Section_howto.html#howto_15. The scalar is the magnitude of +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: @@ -385,8 +385,8 @@ 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 "Making -LAMMPS"_Section_start.html#start_3 section for more info. +was built with that package. See the "Build package"_Build_package.html +doc page for more info. [Related commands:] diff --git a/doc/src/hyper.txt b/doc/src/hyper.txt index b6fe27b9c7..0ea4ac781b 100644 --- a/doc/src/hyper.txt +++ b/doc/src/hyper.txt @@ -187,6 +187,6 @@ The option defaults are min = 0.1 0.1 40 50 and time = steps. [(Voter2013)] S. Y. Kim, D. Perez, A. F. Voter, J Chem Phys, 139, 144110 (2013). -:link(Voter2002prd) +:link(Voter2002hd) [(Voter2002)] Voter, Montalenti, Germann, Annual Review of Materials Research 32, 321 (2002). From a026ce96690fcbddfef265fc916f925876961c42 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 12 Nov 2018 21:38:26 -0500 Subject: [PATCH 18/19] correct broken links detected by make mobi --- doc/src/Packages_user.txt | 2 +- doc/src/fix_hyper_global.txt | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/src/Packages_user.txt b/doc/src/Packages_user.txt index e1269b0d0c..463b8ab2e7 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/fix_hyper_global.txt b/doc/src/fix_hyper_global.txt index 27396491d2..4b9e971e14 100644 --- a/doc/src/fix_hyper_global.txt +++ b/doc/src/fix_hyper_global.txt @@ -191,7 +191,7 @@ 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 +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: From 380f0e49716e794c7255cc811f582ae53be2f0e9 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Tue, 13 Nov 2018 08:06:40 -0700 Subject: [PATCH 19/19] remove some debugging code --- src/REPLICA/fix_hyper_local.cpp | 12 +++++++----- src/REPLICA/fix_hyper_local.h | 15 ++++----------- src/REPLICA/hyper.cpp | 3 --- 3 files changed, 11 insertions(+), 19 deletions(-) diff --git a/src/REPLICA/fix_hyper_local.cpp b/src/REPLICA/fix_hyper_local.cpp index a7d384905d..dac88a8efa 100644 --- a/src/REPLICA/fix_hyper_local.cpp +++ b/src/REPLICA/fix_hyper_local.cpp @@ -308,10 +308,10 @@ void FixHyperLocal::init() neighbor->requests[irequest]->cutoff = dcut; neighbor->requests[irequest]->occasional = 1; - // DEBUG timing output + // extra timing output - timefirst = timesecond = timethird = timefourth = timefifth = - timesixth = timeseventh = timetotal = 0.0; + //timefirst = timesecond = timethird = timefourth = timefifth = + // timesixth = timeseventh = timetotal = 0.0; } /* ---------------------------------------------------------------------- */ @@ -530,18 +530,20 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) continue; } - // DEBUG - only good for 2 dims x,y - 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]); } } } diff --git a/src/REPLICA/fix_hyper_local.h b/src/REPLICA/fix_hyper_local.h index 5150386929..9fe4d03fb9 100644 --- a/src/REPLICA/fix_hyper_local.h +++ b/src/REPLICA/fix_hyper_local.h @@ -96,8 +96,10 @@ class FixHyperLocal : public FixHyper { double rmaxever,rmaxeverbig; int ghost_toofar; - double timefirst,timesecond,timethird,timefourth; - double timefifth,timesixth,timeseventh,timetotal; + // 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 @@ -148,15 +150,6 @@ class FixHyperLocal : public FixHyper { int histo_flag,histo_every,histo_count,histo_print,histo_steps; double histo_delta,invhisto_delta,histo_lo; bigint *histo,*allhisto; - - // DEBUG: MPI data struct for finding min/max bias coeffs via Allreduce - - struct Two { - double value; - int proc; - }; - Two pairme,pairall; - }; } diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp index 51490702fb..89409d63fc 100644 --- a/src/REPLICA/hyper.cpp +++ b/src/REPLICA/hyper.cpp @@ -469,9 +469,6 @@ void Hyper::quench(int flag) //modify->addstep_compute_all(update->ntimestep); //update->minimize->setup_minimal(1); - // NOTE: what doing with ncalls? - // int ncalls = neighbor->ncalls; - timer->barrier_start(); update->minimize->run(maxiter); timer->barrier_stop();

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