delete_atoms, delete_bonds, displace_atoms, displace_box, minimize, -run, temper +prd, run, temper
Miscellaneous:
@@ -304,11 +304,11 @@These are compute styles contributed by users, which can be used if diff -Naur lammps-30Oct09/doc/Section_commands.txt lammps-31Oct09/doc/Section_commands.txt --- lammps-30Oct09/doc/Section_commands.txt 2009-09-24 11:42:17.000000000 -0600 +++ lammps-31Oct09/doc/Section_commands.txt 2009-10-29 16:41:53.000000000 -0600 @@ -270,7 +270,7 @@ "delete_atoms"_delete_atoms.html, "delete_bonds"_delete_bonds.html, "displace_atoms"_displace_atoms.html, "displace_box"_displace_box.html, "minimize"_minimize.html, -"run"_run.html, "temper"_temper.html +"prd"_prd.html, "run"_run.html, "temper"_temper.html Miscellaneous: @@ -343,6 +343,7 @@ "pair_modify"_pair_modify.html, "pair_style"_pair_style.html, "pair_write"_pair_write.html, +"prd"_prd.html, "print"_print.html, "processors"_processors.html, "read_data"_read_data.html, @@ -462,6 +463,7 @@ "displace/atom"_compute_displace_atom.html, "erotate/asphere"_compute_erotate_asphere.html, "erotate/sphere"_compute_erotate_sphere.html, +"event/displace"_compute_event_displace.html, "group/group"_compute_group_group.html, "heat/flux"_compute_heat_flux.html, "ke"_compute_ke.html, diff -Naur lammps-30Oct09/doc/compute.html lammps-31Oct09/doc/compute.html --- lammps-30Oct09/doc/compute.html 2009-07-02 10:38:31.000000000 -0600 +++ lammps-31Oct09/doc/compute.html 2009-10-29 16:41:53.000000000 -0600 @@ -116,6 +116,7 @@
Syntax: +
+compute ID group-ID event/displace threshold ++
Examples: +
+compute 1 all event/displace 0.5 ++
Description: +
+Define a computation that flags an "event" if any particle in the +group has moved a distance greater than the specified threshold +distance when compared to a previously stored reference state +(i.e. the previous event). This compute is typically used in +conjunction with the prd command, to detect if a transition +to a new minimum energy basin has occurred. +
+This value calculated by the compute is equal to 0 if no particle has +moved far enough, and equal to 1 if one or more particles have moved +further than the threshold distance. +
+Output info: +
+The scalar value calculated by this compute is "intensive", meaning it +is independent of the number of atoms in the simulation. +
+Restrictions: none +
+Related commands: +
+prd +
+Default: none +
+ diff -Naur lammps-30Oct09/doc/compute_event_displace.txt lammps-31Oct09/doc/compute_event_displace.txt --- lammps-30Oct09/doc/compute_event_displace.txt 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/doc/compute_event_displace.txt 2009-10-29 16:41:53.000000000 -0600 @@ -0,0 +1,47 @@ +"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 + +compute event/displace command :h3 + +[Syntax:] + +compute ID group-ID event/displace threshold :pre + +ID, group-ID are documented in "compute"_compute.html command +event/displace = style name of this compute command +threshold = minimum distance anyparticle must move to trigger an event (distance units) :ul + +[Examples:] + +compute 1 all event/displace 0.5 :pre + +[Description:] + +Define a computation that flags an "event" if any particle in the +group has moved a distance greater than the specified threshold +distance when compared to a previously stored reference state +(i.e. the previous event). This compute is typically used in +conjunction with the "prd"_prd.html command, to detect if a transition +to a new minimum energy basin has occurred. + +This value calculated by the compute is equal to 0 if no particle has +moved far enough, and equal to 1 if one or more particles have moved +further than the threshold distance. + +[Output info:] + +The scalar value calculated by this compute is "intensive", meaning it +is independent of the number of atoms in the simulation. + +[Restrictions:] none + +[Related commands:] + +"prd"_prd.html + +[Default:] none diff -Naur lammps-30Oct09/doc/fix_temp_rescale.html lammps-31Oct09/doc/fix_temp_rescale.html --- lammps-30Oct09/doc/fix_temp_rescale.html 2009-05-12 07:33:47.000000000 -0600 +++ lammps-31Oct09/doc/fix_temp_rescale.html 2009-10-30 12:13:57.000000000 -0600 @@ -13,7 +13,7 @@Syntax:
-fix ID group-ID temp/rescale N Tstart Tstop window fraction keyword values ... +fix ID group-ID temp/rescale N Tstart Tstop window fraction
Syntax: +
+prd N t_event n_dephase t_dephase t_correlate compute-ID seed keyword value ... ++
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 + temp value = Tdephase + Tdephase = target temperature for velocity randomization, used in dephasing + vel values = loop dist + loop = all or local or geom, used in dephasing + dist = uniform or gaussian, used in dephasing ++ +
Examples: +
+prd 5000 100 10 10 100 1 54982 +prd 5000 100 10 10 100 1 54982 maxiter 100 ++
Description: +
+Run Parallel Replica Dynamics (PRD) as described in (Voter). +PRD is a method for performing accelerated dynamics that is suitable +for infrequent-event systems that obey first-order kinetics. 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. +
+A PRD run is performed by running independent simulations on multiple +replicas of the same system. To run with M replicas, you must launch +LAMMPS on M partitions, where a partition is one or more processors. +This is done by using the "-partition" command-line argument when +LAMMPS is launched. See this section of the +manual for details. A PRD run can be performed on a single partition, +though this offers no effective parallel speed-up in searching for +infrequent events. +
+When a PRD run is performed, it is assumed that each replica is +running the same model, though LAMMPS does not check that this is the +case. I.e. the simulation domain, the number of atoms, the +interaction potentials, etc are 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: +
+while (time remains): + dephase for n_dephase*t_dephase steps + until (event occurs on some replica): + run dynamics for t_event steps + quench + check for uncorrelated event on any replica + until (no correlated event occurs): + run dynamics for t_correlate steps + quench + check for correlated event on this replica + event replica shares state with all replicas ++
Before this loop begins, the state of the system on replica 0 is +shared with all replicas, so that all replicas begin from the same +initial state. The first basin is identified by quenching (an energy +minimization, see below) the initial state and storing the resulting +coordinates for reference. +
+In the first stage, dephasing is performed by each replica +independently to eliminate correlations between replicas. This is +done by choosing a random set of velocities, based on the +random_seed that is specified, and running t_dephase timesteps of +dynamics. This is repeated n_dephase times. If the temp keyword +is not specified, the target temperature for velocity randomization +for each replica is the temperature at the timestep replication +occured, otherwise, it is the specified Tdephase temperature. The +style of velocity randomization is controlled using the keyword vel +with arguments that have the same meaning as their counterparts in the +velocity command. +
+In the second stage, each replica runs dynamics continuously, stopping +every t_event steps to check if a transition event has occurred. +This check is performed by quenching the system and comparing the +resulting atom coordinates to the coordinates from the previous basin. +The first time through the PRD loop, the "previous basin" is the set +of quenched coordinates from the initial state of the system. +
+A quench is an energy minimization and is performed by whichever +algorithm has been defined by the min_style command. +Minimization parameters may be set via the +min_modify command and by the min keyword of the +PRD command. The latter are the settings that would be used with the +minimize command. Note that typically, you do not +need to perform a highly-converged minimization to detect a transition +event. +
+The event check is performed by a compute with the specified +compute-ID. Currently there is only one compute that works with the +PRD commmand, which is the compute +event/displace command. Other +event-checking computes may be added. Compute +event/displace checks whether any atom in the +compute group has moved further than a specified threshold distance. +If so, an "event" has occurred. +
+In the third stage, the replica on which the event occurred continues +to run dynamics to search for correlated events. This is done by +running dynamics for t_correlate steps, quenching every t_event +steps, and checking if another event has occurred. The first time no +correlated event occurs, the final state of the system is shared with +all replicas, the new basin reference coordinates are updated with the +quenched state, and the outer loop begins again. +
+Four kinds of output can be generated during a PRD run: event +statistics, thermodynamic output by each replica, dump files, and +restart files. +
+When running with multiple partitions (each of which is a replica in +this case), the print-out to the screen and master log.lammps file is +limited to event statistics. Note that if a PRD run is performed on +only a single replica then the event statistics will be intermixed +with the usual thermodynamic output discussed below. +
+The quantities printed each time an event occurs are the timestep, +clock, event number, a correlation flag, and the replica number. +
+The timestep is the usual LAMMPS timestep, except that time does not +advance during dephasing or quenches, but only during dynamics. Note +that are two kinds of dynamics in the PRD loop listed above. The +first is when all replicas are performing independent dynamics. The +second is when correlated events are being searched for and only one +replica is running dynamics. +
+The clock is the same as the timestep except that it advances by M +steps every timestep during the first kind of dynamics when the M +replicas are running independently. The clock represents the real +time that effectively elapses during a PRD simulation of N steps on +M replicas. If most of the PRD run is spent in the second stage of +the loop above, searching for infrequent events, then the clock will +advance nearly N*M steps. Note the clock time between events will be +drawn from p(t). +
+The event number is a counter that increments with each event, whether +it is uncorrelated or correlated. +
+The correlation flag will be 0 when an uncorrelated event occurs +during the second stage of the loop listed above. I.e. when all +replicas are running independently. The correlation flag will be 1 +when a correlated event occurs during the third stage of the loop +listed above. I.e. when only one replica is running dynamics. +
+The replica number is the ID of the replica (from 0 to M-1) that +found the event. +
+When running on multiple partitions, LAMMPS produces additional log +files for each partition, e.g. log.lammps.0, log.lammps.1, etc. For +the PRD command, these contain the thermodynamic output for each +replica. You will see short runs and minimizations corresponding to +the dynamics and quench operations of the loop listed above. The +timestep will be reset aprpopriately depending on whether the +operation advances time or not. +
+After the PRD command completes, timing statistics for the PRD run are +printed in each replica's log file, giving a breakdown of how much CPU +time was spent in each stage (dephasing, dynamics, quenching, etc). +
+Any dump files defined in the input script, will be +written to during a PRD run at timesteps corresponding to both +uncorrelated and correlated events. This means the the requested dump +frequency in the dump command is ignored. There will be +one dump file (per dump command) created for all partitions. +
+The atom coordinates of the dump snapshot are those of the minimum +energy configuration resulting from quenching following a transition +event. The timesteps written into the dump files correspond to the +timestep at which the event occurred and NOT the clock. A dump +snapshot corresponding to the initial minimum state used for event +detection is written to the dump file at the beginning of each PRD +run. +
+If the restart command is used, a single restart file +for all the partitions is generated, which allows a PRD run to be +continued by a new input script in the usual manner. +
+The restart file is generated at the end of the loop listed above. If +no correlated events are found, this means it contains a snapshot of +the system at time T + t_correlate, where T is the time at which the +uncorrelated event occurred. If correlated events were found, then it +contains a snapshot of the system at time T + t_correlate, where T +is the time of the last correlated event. +
+The restart frequency specified in the restart command +is interpreted differently when performing a PRD run. It does not +mean the timestep interval between restart files. Instead it means an +event interval for uncorrelated events. Thus a frequency of 1 means +write a restart file every time an uncorrelated event occurs. A +frequency of 10 means write a restart file every 10th uncorrelated +event. +
+When an input script reads a restart file from a previous PRD run, the +new script can be run on a different number of replicas or processors. +However, it is assumed that t_correlate in the new PRD command is +the same as it was previously. If not, the calculation of the "clock" +value for the first event in the new run will be slightly off. +
+Restrictions: +
+N and t_correlate settings must be integer multiples of +t_event. +
+Runs restarted from restart file written during a PRD run will not +produce identical results due to changes in the random numbers used +for dephasing. +
+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/spatial. Also fix +dt/reset and fix deposit. +
+Related commands: +
+compute event/displace, +min_modify, min_style, +run_style, minimize, +velocity +
+Default: +
+The option defaults are min = 40 50 0.1 0.1, no temp setting, and +vel = geom gaussian. +
+(Voter) Voter, Montalenti, Germann, Annual Review of Materials +Research 32, 321 (2002). +
+ diff -Naur lammps-30Oct09/doc/prd.txt lammps-31Oct09/doc/prd.txt --- lammps-30Oct09/doc/prd.txt 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/doc/prd.txt 2009-10-30 13:28:00.000000000 -0600 @@ -0,0 +1,265 @@ +"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 + +prd command :h3 + +[Syntax:] + +prd N t_event n_dephase t_dephase t_correlate compute-ID seed keyword value ... :pre + +N = # of timesteps to run (not including dephasing/quenching) :ulb,l +t_event = timestep interval between event checks :l +n_dephase = number of velocity randomizations to perform in each dephase run :l +t_dephase = number of timesteps to run dynamics after each velocity randomization during dephase :l +t_correlate = number of timesteps within which 2 consecutive events are considered to be correlated :l +compute-ID = ID of the compute used for event detection :l +random_seed = random # seed (positive integer) :l +zero or more keyword/value pairs may be appended :l +keyword = {min} or {temp} or {vel} :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 + {temp} value = Tdephase + Tdephase = target temperature for velocity randomization, used in dephasing + {vel} values = loop dist + loop = {all} or {local} or {geom}, used in dephasing + dist = {uniform} or {gaussian}, used in dephasing :pre +:ule + +[Examples:] + +prd 5000 100 10 10 100 1 54982 +prd 5000 100 10 10 100 1 54982 maxiter 100 :pre + +[Description:] + +Run Parallel Replica Dynamics (PRD) as described in "(Voter)"_#Voter. +PRD is a method for performing accelerated dynamics that is suitable +for infrequent-event systems that obey first-order kinetics. 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. + +A PRD run is performed by running independent simulations on multiple +replicas of the same system. To run with M replicas, you must launch +LAMMPS on M partitions, where a partition is one or more processors. +This is done by using the "-partition" command-line argument when +LAMMPS is launched. See "this section"_Section_start.html#2_6 of the +manual for details. A PRD run can be performed on a single partition, +though this offers no effective parallel speed-up in searching for +infrequent events. + +When a PRD run is performed, it is assumed that each replica is +running the same model, though LAMMPS does not check that this is the +case. I.e. the simulation domain, the number of atoms, the +interaction potentials, etc are 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: + +while (time remains): + dephase for n_dephase*t_dephase steps + until (event occurs on some replica): + run dynamics for t_event steps + quench + check for uncorrelated event on any replica + until (no correlated event occurs): + run dynamics for t_correlate steps + quench + check for correlated event on this replica + event replica shares state with all replicas :pre + +Before this loop begins, the state of the system on replica 0 is +shared with all replicas, so that all replicas begin from the same +initial state. The first basin is identified by quenching (an energy +minimization, see below) the initial state and storing the resulting +coordinates for reference. + +In the first stage, dephasing is performed by each replica +independently to eliminate correlations between replicas. This is +done by choosing a random set of velocities, based on the +{random_seed} that is specified, and running {t_dephase} timesteps of +dynamics. This is repeated {n_dephase} times. If the {temp} keyword +is not specified, the target temperature for velocity randomization +for each replica is the temperature at the timestep replication +occured, otherwise, it is the specified {Tdephase} temperature. The +style of velocity randomization is controlled using the keyword {vel} +with arguments that have the same meaning as their counterparts in the +"velocity"_velocity.html command. + +In the second stage, each replica runs dynamics continuously, stopping +every {t_event} steps to check if a transition event has occurred. +This check is performed by quenching the system and comparing the +resulting atom coordinates to the coordinates from the previous basin. +The first time through the PRD loop, the "previous basin" is the set +of quenched coordinates from the initial state of the system. + +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 +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. + +The event check is performed by a compute with the specified +{compute-ID}. Currently there is only one compute that works with the +PRD commmand, which is the "compute +event/displace"_compute_event_displace.html command. Other +event-checking computes may be added. "Compute +event/displace"_compute_event_displace checks whether any atom in the +compute group has moved further than a specified threshold distance. +If so, an "event" has occurred. + +In the third stage, the replica on which the event occurred continues +to run dynamics to search for correlated events. This is done by +running dynamics for {t_correlate} steps, quenching every {t_event} +steps, and checking if another event has occurred. The first time no +correlated event occurs, the final state of the system is shared with +all replicas, the new basin reference coordinates are updated with the +quenched state, and the outer loop begins again. + +:line + +Four kinds of output can be generated during a PRD run: event +statistics, thermodynamic output by each replica, dump files, and +restart files. + +When running with multiple partitions (each of which is a replica in +this case), the print-out to the screen and master log.lammps file is +limited to event statistics. Note that if a PRD run is performed on +only a single replica then the event statistics will be intermixed +with the usual thermodynamic output discussed below. + +The quantities printed each time an event occurs are the timestep, +clock, event number, a correlation flag, and the replica number. + +The timestep is the usual LAMMPS timestep, except that time does not +advance during dephasing or quenches, but only during dynamics. Note +that are two kinds of dynamics in the PRD loop listed above. The +first is when all replicas are performing independent dynamics. The +second is when correlated events are being searched for and only one +replica is running dynamics. + +The clock is the same as the timestep except that it advances by M +steps every timestep during the first kind of dynamics when the M +replicas are running independently. The clock represents the real +time that effectively elapses during a PRD simulation of {N} steps on +M replicas. If most of the PRD run is spent in the second stage of +the loop above, searching for infrequent events, then the clock will +advance nearly N*M steps. Note the clock time between events will be +drawn from p(t). + +The event number is a counter that increments with each event, whether +it is uncorrelated or correlated. + +The correlation flag will be 0 when an uncorrelated event occurs +during the second stage of the loop listed above. I.e. when all +replicas are running independently. The correlation flag will be 1 +when a correlated event occurs during the third stage of the loop +listed above. I.e. when only one replica is running dynamics. + +The replica number is the ID of the replica (from 0 to M-1) that +found the event. + +:line + +When running on multiple partitions, LAMMPS produces additional log +files for each partition, e.g. log.lammps.0, log.lammps.1, etc. For +the PRD command, these contain the thermodynamic output for each +replica. You will see short runs and minimizations corresponding to +the dynamics and quench operations of the loop listed above. The +timestep will be reset aprpopriately depending on whether the +operation advances time or not. + +After the PRD command completes, timing statistics for the PRD run are +printed in each replica's log file, giving a breakdown of how much CPU +time was spent in each stage (dephasing, dynamics, quenching, etc). + +:line + +Any "dump files"_dump.html defined in the input script, will be +written to during a PRD run at timesteps corresponding to both +uncorrelated and correlated events. This means the the requested dump +frequency in the "dump"_dump.html command is ignored. There will be +one dump file (per dump command) created for all partitions. + +The atom coordinates of the dump snapshot are those of the minimum +energy configuration resulting from quenching following a transition +event. The timesteps written into the dump files correspond to the +timestep at which the event occurred and NOT the clock. A dump +snapshot corresponding to the initial minimum state used for event +detection is written to the dump file at the beginning of each PRD +run. + +:line + +If the "restart"_restart.html command is used, a single restart file +for all the partitions is generated, which allows a PRD run to be +continued by a new input script in the usual manner. + +The restart file is generated at the end of the loop listed above. If +no correlated events are found, this means it contains a snapshot of +the system at time T + {t_correlate}, where T is the time at which the +uncorrelated event occurred. If correlated events were found, then it +contains a snapshot of the system at time T + {t_correlate}, where T +is the time of the last correlated event. + +The restart frequency specified in the "restart"_restart.html command +is interpreted differently when performing a PRD run. It does not +mean the timestep interval between restart files. Instead it means an +event interval for uncorrelated events. Thus a frequency of 1 means +write a restart file every time an uncorrelated event occurs. A +frequency of 10 means write a restart file every 10th uncorrelated +event. + +When an input script reads a restart file from a previous PRD run, the +new script can be run on a different number of replicas or processors. +However, it is assumed that {t_correlate} in the new PRD command is +the same as it was previously. If not, the calculation of the "clock" +value for the first event in the new run will be slightly off. + +:line + +[Restrictions:] + +{N} and {t_correlate} settings must be integer multiples of +{t_event}. + +Runs restarted from restart file written during a PRD run will not +produce identical results due to changes in the random numbers used +for dephasing. + +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/spatial"_fix_ave_spatial.html. Also "fix +dt/reset"_fix_dt_reset.html and "fix deposit"_fix_deposity.html. + +[Related commands:] + +"compute event/displace"_compute_event_displace.html, +"min_modify"_min_modify.html, "min_style"_min_style.html, +"run_style"_run_style.html, "minimize"_minimize.html, +"velocity"_velocity.html + +[Default:] + +The option defaults are {min} = 40 50 0.1 0.1, no {temp} setting, and +{vel} = {geom} {gaussian}. + +:line + +:link(Voter) +[(Voter)] Voter, Montalenti, Germann, Annual Review of Materials +Research 32, 321 (2002). diff -Naur lammps-30Oct09/examples/README lammps-31Oct09/examples/README --- lammps-30Oct09/examples/README 2009-02-12 14:03:10.000000000 -0700 +++ lammps-31Oct09/examples/README 2009-10-29 16:46:06.000000000 -0600 @@ -42,6 +42,7 @@ peptide: dynamics of a small solvated peptide chain (5-mer) peri: Peridynamic model of cylinder impacted by indenter pour: pouring of granular particles into a 3d box, then chute flow +prd: parallel replica dynamics of a vacancy diffusion in bulk Si reax: RDX and TATB models using the ReaxFF rigid: rigid bodies modeled as independent or coupled shear: sideways shear applied to 2d solid, with and without a void diff -Naur lammps-30Oct09/examples/prd/Si.sw lammps-31Oct09/examples/prd/Si.sw --- lammps-30Oct09/examples/prd/Si.sw 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/examples/prd/Si.sw 2009-10-29 16:48:48.000000000 -0600 @@ -0,0 +1,17 @@ +# Stillinger-Weber parameters for various elements and mixtures +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: +# epsilon = eV; sigma = Angstroms +# other quantities are unitless + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol + +# Here are the original parameters in metal units, for Silicon from: +# +# Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985) +# + +Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333 + 7.049556277 0.6022245584 4.0 0.0 0.0 diff -Naur lammps-30Oct09/examples/prd/in.prd lammps-31Oct09/examples/prd/in.prd --- lammps-30Oct09/examples/prd/in.prd 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/examples/prd/in.prd 2009-10-30 12:26:00.000000000 -0600 @@ -0,0 +1,93 @@ +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +units metal + +atom_style atomic +atom_modify map array +boundary p p p + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a & + a1 1.0 0.0 0.0 & + a2 0.0 1.0 0.0 & + a3 0.0 0.0 1.0 & + basis 0.0 0.0 0.0 & + basis 0.0 0.5 0.5 & + basis 0.5 0.0 0.5 & + basis 0.5 0.5 0.0 & + basis 0.25 0.25 0.25 & + basis 0.25 0.75 0.75 & + basis 0.75 0.25 0.75 & + basis 0.75 0.75 0.25 + +region myreg block 0 4 & + 0 4 & + 0 4 +create_box 1 myreg +create_atoms 1 region myreg + +mass 1 28.06 + +group Si type 1 + +velocity all create $t 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +delete_atoms group del + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt $t $t 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 + +# only output atoms near vacancy + +compute coord all coord/atom $r +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t & + min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform diff -Naur lammps-30Oct09/examples/prd/log.prd.0.7Jul09.linux.4 lammps-31Oct09/examples/prd/log.prd.0.7Jul09.linux.4 --- lammps-30Oct09/examples/prd/log.prd.0.7Jul09.linux.4 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/examples/prd/log.prd.0.7Jul09.linux.4 2009-10-30 12:26:00.000000000 -0600 @@ -0,0 +1,708 @@ +LAMMPS (7 Jul 2009) +Processor partition = 0 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +units metal + +atom_style atomic +atom_modify map array +boundary p p p + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt $t $t 0.1 +fix 1 all nvt 1800 $t 0.1 +fix 1 all nvt 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 +Memory usage per processor = 1.70934 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09913 -2131.1531 0 -2092.2521 12113.963 + 30 1033.0127 -2159.2522 0 -2091.1533 6860.4302 + 40 724.79391 -2137.2804 0 -2089.5001 5999.6994 + 50 489.56136 -2120.8066 0 -2088.5334 6402.8763 + 60 958.83906 -2150.7435 0 -2087.5342 5673.9885 + 70 902.28624 -2145.9249 0 -2086.4438 8155.0307 + 80 786.74302 -2137.6131 0 -2085.7489 11166.118 + 90 1220.4944 -2165.5516 0 -2085.0934 11051.812 + 100 1049.0581 -2153.5727 0 -2084.4159 11655.019 + 110 812.76883 -2137.4955 0 -2083.9156 11493.155 + 120 1077.5134 -2154.4444 0 -2083.4118 9262.416 + 130 952.44911 -2145.6185 0 -2082.8305 9249.3667 + 140 775.50812 -2133.4646 0 -2082.341 10142.823 + 150 1125.8457 -2156.0617 0 -2081.843 8870.345 + 160 1018.4386 -2148.4075 0 -2081.2693 9115.9973 + 170 737.50683 -2129.4222 0 -2080.8037 10346.825 + 180 1036.3469 -2148.6694 0 -2080.3506 9509.4469 + 190 1113.8353 -2153.223 0 -2079.796 9219.9928 + 200 842.24484 -2134.831 0 -2079.3079 10216.312 + 210 1007.8174 -2145.3132 0 -2078.8751 9470.2249 + 220 1116.9621 -2151.9951 0 -2078.362 8937.5115 + 230 943.57747 -2140.0845 0 -2077.8814 9533.2436 + 240 1061.1989 -2147.3991 0 -2077.442 8640.1615 + 250 1134.9069 -2151.7846 0 -2076.9685 7470.5651 + 260 881.6017 -2134.6307 0 -2076.5131 7713.1567 + 270 917.87994 -2136.6081 0 -2076.099 7594.1233 + 280 1134.9564 -2150.4455 0 -2075.6262 6546.6833 + 290 1026.3167 -2142.8053 0 -2075.1477 6881.9407 + 300 944.83879 -2137.0091 0 -2074.7228 7014.1062 + 310 1058.5066 -2144.067 0 -2074.2874 6085.4293 + 320 1011.6355 -2140.517 0 -2073.8273 6565.6081 + 330 974.20237 -2137.6147 0 -2073.3927 7465.353 + 340 1105.68 -2145.8452 0 -2072.9558 7515.4765 + 350 1091.9445 -2144.4929 0 -2072.509 7872.4918 + 360 973.83376 -2136.2821 0 -2072.0844 8650.2472 + 370 1082.9596 -2143.0606 0 -2071.669 8621.5034 + 380 1157.9999 -2147.5627 0 -2071.2243 8323.5185 + 390 1108.8423 -2143.9032 0 -2070.8054 8241.0198 + 400 1065.7314 -2140.6582 0 -2070.4024 6976.958 + 410 1002.2167 -2136.0663 0 -2069.9975 5764.672 + 420 896.70733 -2128.7006 0 -2069.5873 5224.7671 + 430 903.86559 -2128.7572 0 -2069.1719 5337.8117 + 440 1060.6237 -2138.6552 0 -2068.736 6234.4218 + 450 1083.9965 -2139.7419 0 -2068.2819 8108.0862 + 460 1141.1208 -2143.0867 0 -2067.861 9475.8904 + 470 1257.9232 -2150.3837 0 -2067.458 10087.527 + 480 1169.9266 -2144.1903 0 -2067.0657 10366.868 + 490 1115.7569 -2140.2485 0 -2066.6948 9448.5003 + 500 1143.7038 -2141.7054 0 -2066.3094 7827.1534 + 510 1055.8427 -2135.5213 0 -2065.9174 7033.1104 + 520 941.16538 -2127.5613 0 -2065.5171 7416.3974 + 530 1103.3404 -2137.8517 0 -2065.1166 7301.607 + 540 1147.1319 -2140.3078 0 -2064.6858 7754.8935 + 550 1016.1879 -2131.2686 0 -2064.2788 8412.5199 + 560 1091.4809 -2135.8396 0 -2063.8863 7716.8956 + 570 1182.7873 -2141.4497 0 -2063.4772 7163.8969 + 580 1051.5808 -2132.3961 0 -2063.0731 7196.303 + 590 1043.7375 -2131.4941 0 -2062.6881 7280.7432 + 600 1170.3062 -2139.4358 0 -2062.286 7574.5836 + 610 1103.4314 -2134.6159 0 -2061.8748 8194.456 + 620 1103.1773 -2134.2113 0 -2061.4869 8410.2541 + 630 1196.2077 -2139.9546 0 -2061.0974 8474.1447 + 640 1119.2107 -2134.4813 0 -2060.7 9036.5989 + 650 1113.1088 -2133.6991 0 -2060.32 8809.5911 + 660 1205.3406 -2139.3942 0 -2059.9349 8141.5129 + 670 1111.0326 -2132.7853 0 -2059.543 8284.4085 + 680 1063.0327 -2129.2373 0 -2059.1593 8891.8307 + 690 1235.8831 -2140.2437 0 -2058.771 9010.6431 + 700 1225.935 -2139.1932 0 -2058.3763 9230.453 + 710 1113.4419 -2131.4084 0 -2058.0073 9276.0392 + 720 1152.2677 -2133.597 0 -2057.6364 8791.3027 + 730 1167.0774 -2134.1882 0 -2057.2514 8193.2118 + 740 1071.0034 -2127.4646 0 -2056.8612 8101.8808 + 750 1108.8092 -2129.5742 0 -2056.4786 7862.632 + 760 1150.6385 -2131.9322 0 -2056.0791 8066.8845 + 770 1115.3955 -2129.2101 0 -2055.6803 8509.7915 + 780 1184.9667 -2133.4095 0 -2055.2933 8566.8251 + 790 1244.4845 -2136.9458 0 -2054.906 8626.146 + 800 1202.8808 -2133.8303 0 -2054.5332 8927.3039 + 810 1189.7164 -2132.6005 0 -2054.1712 8941.0149 + 820 1164.7827 -2130.5904 0 -2053.8049 9044.9503 + 830 1079.9178 -2124.6084 0 -2053.4173 9155.878 + 840 1217.0755 -2133.2703 0 -2053.0374 8748.1395 + 850 1267.2263 -2136.1831 0 -2052.6442 8754.8485 + 860 1191.498 -2130.8229 0 -2052.2762 9491.0002 + 870 1211.11 -2131.7523 0 -2051.9127 9917.7381 + 880 1270.6196 -2135.3119 0 -2051.5493 9454.4342 + 890 1166.5689 -2128.0825 0 -2051.1792 8957.3007 + 900 1134.2985 -2125.5918 0 -2050.8159 8391.7209 + 910 1184.6595 -2128.5311 0 -2050.4352 7959.5096 + 920 1125.8523 -2124.2602 0 -2050.041 8291.6609 + 930 1163.6727 -2126.3701 0 -2049.6577 8555.4499 + 940 1239.9357 -2131.0045 0 -2049.2646 8671.6106 + 950 1238.5946 -2130.5373 0 -2048.8859 9148.5125 + 960 1229.0254 -2129.5397 0 -2048.5191 9546.0265 + 970 1235.3379 -2129.5934 0 -2048.1567 9202.8923 + 980 1204.7062 -2127.2045 0 -2047.7871 9147.2135 + 990 1237.2369 -2128.9751 0 -2047.4131 9133.9513 + 1000 1328.5448 -2134.6343 0 -2047.053 8722.3314 +Loop time of 3.65695 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 3.57688 (97.8106) +Neigh time (%) = 0.0335674 (0.917908) +Comm time (%) = 0.0134113 (0.366734) +Outpt time (%) = 0.00141048 (0.03857) +Other time (%) = 0.0316765 (0.866201) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13828 ave 13828 max 13828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13828 +Ave neighs/atom = 27.0607 +Neighbor list builds = 36 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +Memory usage per processor = 3.42595 Mbytes +Step Temp PotEng pe Press press + 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 + 1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497 + 1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816 +Loop time of 0.0639949 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 + 1010 1474.1302 -2112.8041 -2112.8041 12721.613 -12721.613 + 1020 1684.5954 -2105.0178 -2105.0178 15508.409 -15508.409 + 1030 1745.3196 -2101.333 -2101.333 15541.557 -15541.557 + 1040 1727.5967 -2096.5134 -2096.5134 15067.758 -15067.758 + 1050 1848.7327 -2099.7182 -2099.7182 14916.168 -14916.168 + 1060 1748.2156 -2096.3004 -2096.3004 14534.883 -14534.883 + 1070 1820.6944 -2097.661 -2097.661 14171.614 -14171.614 + 1080 1792.3544 -2097.1618 -2097.1618 14309.055 -14309.055 + 1090 1787.6848 -2096.3554 -2096.3554 14061.798 -14061.798 + 1100 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127 +Loop time of 0.388854 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1000 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127 + 1010 1727.2017 -2091.501 -2091.501 13179.972 -13179.972 + 1020 1709.526 -2090.2787 -2090.2787 13108.953 -13108.953 + 1030 1622.8493 -2084.4552 -2084.4552 13633.716 -13633.716 + 1040 1735.3939 -2091.76 -2091.76 12595.497 -12595.497 + 1050 1755.4433 -2092.9918 -2092.9918 12572.026 -12572.026 + 1060 1664.8399 -2086.9394 -2086.9394 14002.202 -14002.202 + 1070 1709.3083 -2089.7674 -2089.7674 14335.883 -14335.883 + 1080 1795.8021 -2095.3953 -2095.3953 13878.071 -13878.071 + 1090 1710.2662 -2089.697 -2089.697 13899.894 -13899.894 + 1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098 +Loop time of 0.398152 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098 + 1110 1696.7285 -2212.4064 -2212.4064 8203.6189 -8203.6189 + 1117 1696.7285 -2213.2842 -2213.2842 8266.0136 -8266.0136 +Loop time of 0.0648141 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098 + 1110 1751.8584 -2092.2806 -2092.2806 12942.182 -12942.182 + 1120 1710.3636 -2089.4664 -2089.4664 13200.052 -13200.052 + 1130 1682.532 -2087.5441 -2087.5441 13072.058 -13072.058 + 1140 1679.1805 -2087.2107 -2087.2107 13081.131 -13081.131 + 1150 1700.5137 -2088.4987 -2088.4987 12908.743 -12908.743 + 1160 1699.2634 -2088.299 -2088.299 12621.205 -12621.205 + 1170 1735.7249 -2090.5993 -2090.5993 13094.03 -13094.03 + 1180 1739.5165 -2090.7661 -2090.7661 13693.388 -13693.388 + 1190 1711.224 -2088.8155 -2088.8155 13882.49 -13882.49 + 1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347 +Loop time of 0.399596 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347 + 1210 1778.0053 -2212.3239 -2212.3239 8807.1694 -8807.1694 + 1218 1778.0053 -2213.2735 -2213.2735 8813.78 -8813.78 +Loop time of 0.065824 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347 + 1210 1747.3716 -2091.0686 -2091.0686 13252.9 -13252.9 + 1220 1678.4764 -2086.4546 -2086.4546 13286.828 -13286.828 + 1230 1716.8458 -2088.8802 -2088.8802 13087.613 -13087.613 + 1240 1768.9188 -2092.2312 -2092.2312 12477.745 -12477.745 + 1250 1632.107 -2083.1154 -2083.1154 12878.43 -12878.43 + 1260 1666.5286 -2085.2478 -2085.2478 14075.417 -14075.417 + 1270 1817.5275 -2095.0767 -2095.0767 13630.385 -13630.385 + 1280 1771.4829 -2091.9782 -2091.9782 14430.768 -14430.768 + 1290 1723.9273 -2088.801 -2088.801 14643.101 -14643.101 + 1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477 +Loop time of 0.402412 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477 + 1310 1738.2655 -2212.8963 -2212.8963 8522.9036 -8522.9036 + 1316 1738.2655 -2213.2792 -2213.2792 8548.5732 -8548.5732 +Loop time of 0.071739 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477 + 1310 1871.2276 -2094.3299 -2094.3299 14716.591 -14716.591 + 1320 1725.3637 -2089.3987 -2089.3987 14520.005 -14520.005 + 1330 1836.7577 -2091.8194 -2091.8194 15385.429 -15385.429 + 1340 1774.7657 -2090.1531 -2090.1531 14616.591 -14616.591 + 1350 1859.0149 -2094.0493 -2094.0493 13894.171 -13894.171 + 1360 1735.4218 -2089.8016 -2089.8016 12694.796 -12694.796 + 1370 1780.7213 -2088.5216 -2088.5216 13546.203 -13546.203 + 1380 1819.7701 -2089.824 -2089.824 13939.213 -13939.213 + 1390 1827.6756 -2091.6671 -2091.6671 13611.095 -13611.095 + 1400 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298 +Loop time of 0.403412 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1300 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298 + 1310 1768.3656 -2089.5396 -2089.5396 13289.421 -13289.421 + 1320 1818.4452 -2092.8134 -2092.8134 12582.491 -12582.491 + 1330 1724.3386 -2086.5891 -2086.5891 12135.324 -12135.324 + 1340 1656.3005 -2082.0255 -2082.0255 11821.74 -11821.74 + 1350 1723.0075 -2086.3004 -2086.3004 11371.268 -11371.268 + 1360 1677.9405 -2083.1823 -2083.1823 11640.532 -11640.532 + 1370 1723.9198 -2086.0646 -2086.0646 12282.054 -12282.054 + 1380 1822.3752 -2092.4426 -2092.4426 12525.854 -12525.854 + 1390 1748.0827 -2087.4812 -2087.4812 13250.131 -13250.131 + 1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411 +Loop time of 0.400573 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411 + 1410 1739.7653 -2212.6249 -2212.6249 8517.0184 -8517.0184 + 1417 1739.7653 -2213.3036 -2213.3036 8561.7313 -8561.7313 +Loop time of 0.0668271 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411 + 1410 1795.1977 -2090.461 -2090.461 13418.015 -13418.015 + 1420 1690.5598 -2083.5003 -2083.5003 13729.206 -13729.206 + 1430 1649.4034 -2080.6633 -2080.6633 13289.41 -13289.41 + 1440 1820.0205 -2091.7657 -2091.7657 12658.205 -12658.205 + 1450 1833.6206 -2092.5916 -2092.5916 12824.072 -12824.072 + 1460 1715.3328 -2084.7591 -2084.7591 13507.961 -13507.961 + 1470 1769.8828 -2088.2972 -2088.2972 13805.183 -13805.183 + 1480 1810.9903 -2090.9491 -2090.9491 13536.767 -13536.767 + 1490 1736.1495 -2085.9774 -2085.9774 12695.659 -12695.659 + 1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766 +Loop time of 0.403499 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766 + 1510 1715.4419 -2212.5357 -2212.5357 8344.2836 -8344.2836 + 1518 1715.4419 -2213.3101 -2213.3101 8394.9665 -8394.9665 +Loop time of 0.0830479 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1500 1715.4419 -2093.2259 -2093.2259 11725.795 -11725.795 + 1510 1691.4098 -2091.5347 -2091.5347 11921.435 -11921.435 + 1520 1613.7327 -2086.2507 -2086.2507 11665.994 -11665.994 + 1530 1628.3256 -2086.9832 -2086.9832 11098.578 -11098.578 + 1540 1670.9642 -2089.5333 -2089.5333 11052.619 -11052.619 + 1550 1661.0664 -2088.6215 -2088.6215 12187.473 -12187.473 + 1560 1698.6938 -2090.8506 -2090.8506 13085.355 -13085.355 + 1570 1780.4164 -2096.0218 -2096.0218 13228.516 -13228.516 + 1580 1794.2163 -2096.786 -2096.786 13256.174 -13256.174 + 1590 1760.5244 -2094.4825 -2094.4825 13610.48 -13610.48 + 1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857 +Loop time of 0.398524 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857 + 1610 1698.3462 -2212.8887 -2212.8887 8236.3872 -8236.3872 + 1616 1698.3462 -2213.2873 -2213.2873 8276.0418 -8276.0418 +Loop time of 0.0689089 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857 + 1610 1780.0109 -2080.9296 -2080.9296 13076.251 -13076.251 + 1620 1800.7996 -2080.8968 -2080.8968 14639.606 -14639.606 + 1630 1866.3011 -2085.2409 -2085.2409 14589.001 -14589.001 + 1640 1797.0943 -2085.0461 -2085.0461 14460.028 -14460.028 + 1650 1766.8238 -2082.8401 -2082.8401 13918.281 -13918.281 + 1660 1796.4011 -2082.5748 -2082.5748 13682.014 -13682.014 + 1670 1848.7138 -2085.791 -2085.791 14009.602 -14009.602 + 1680 1725.0357 -2080.8346 -2080.8346 13768.898 -13768.898 + 1690 1794.9427 -2080.4549 -2080.4549 13579.682 -13579.682 + 1700 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504 +Loop time of 0.407612 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1600 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504 + 1610 1875.5424 -2085.5003 -2085.5003 13942.86 -13942.86 + 1620 1764.563 -2078.2785 -2078.2785 13926.034 -13926.034 + 1630 1812.4902 -2081.4889 -2081.4889 13382.889 -13382.889 + 1640 1877.6691 -2085.8391 -2085.8391 12814.283 -12814.283 + 1650 1787.178 -2079.9583 -2079.9583 12561.123 -12561.123 + 1660 1754.1737 -2077.8207 -2077.8207 11232.626 -11232.626 + 1670 1834.8766 -2083.1568 -2083.1568 10341.039 -10341.039 + 1680 1717.2748 -2075.3956 -2075.3956 11134.191 -11134.191 + 1690 1723.4676 -2075.7397 -2075.7397 12011.752 -12011.752 + 1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397 +Loop time of 0.403156 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397 + 1710 1850.0865 -2212.4101 -2212.4101 9248.5453 -9248.5453 + 1718 1850.0865 -2213.2785 -2213.2785 9316.2958 -9316.2958 +Loop time of 0.082258 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397 + 1710 1827.6158 -2082.4699 -2082.4699 11518.409 -11518.409 + 1720 1775.2219 -2079.0016 -2079.0016 12609.217 -12609.217 + 1730 1924.2027 -2088.846 -2088.846 12987.978 -12987.978 + 1740 1879.3244 -2086.0067 -2086.0067 13637.154 -13637.154 + 1750 1747.4426 -2077.4416 -2077.4416 13935.009 -13935.009 + 1760 1875.7774 -2086.0094 -2086.0094 12741.607 -12741.607 + 1770 1823.9426 -2082.6995 -2082.6995 12312.957 -12312.957 + 1780 1751.4218 -2078.025 -2078.025 11713.295 -11713.295 + 1790 1789.5873 -2080.5702 -2080.5702 12213.229 -12213.229 + 1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176 +Loop time of 0.405047 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176 + 1810 1827.9099 -2212.7624 -2212.7624 9118.5814 -9118.5814 + 1817 1827.9099 -2213.2724 -2213.2724 9160.8386 -9160.8386 +Loop time of 0.0791469 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176 + 1810 1743.6771 -2077.5735 -2077.5735 11928.439 -11928.439 + 1820 1826.722 -2083.0343 -2083.0343 12785.337 -12785.337 + 1830 1859.588 -2085.2132 -2085.2132 13504.476 -13504.476 + 1840 1796.5769 -2081.1076 -2081.1076 13273.1 -13273.1 + 1850 1835.4481 -2083.7363 -2083.7363 12788.638 -12788.638 + 1860 1833.04 -2083.6557 -2083.6557 12946.276 -12946.276 + 1870 1781.6179 -2080.3536 -2080.3536 12762.305 -12762.305 + 1880 1774.7288 -2079.9517 -2079.9517 13102.495 -13102.495 + 1890 1849.9769 -2084.9439 -2084.9439 13561.952 -13561.952 + 1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792 +Loop time of 0.40072 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792 + 1910 1844.9642 -2212.7113 -2212.7113 9242.8274 -9242.8274 + 1918 1844.9642 -2213.2983 -2213.2983 9290.5862 -9290.5862 +Loop time of 0.083997 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792 + 1910 1794.5594 -2081.4552 -2081.4552 14231.918 -14231.918 + 1920 1827.2183 -2083.7013 -2083.7013 13251.493 -13251.493 + 1930 1822.3208 -2083.4752 -2083.4752 12880.881 -12880.881 + 1940 1768.9251 -2080.0524 -2080.0524 12994.24 -12994.24 + 1950 1768.9328 -2080.1023 -2080.1023 12857.315 -12857.315 + 1960 1813.0928 -2083.0291 -2083.0291 12490.794 -12490.794 + 1970 1794.1893 -2081.8044 -2081.8044 13158.888 -13158.888 + 1980 1738.6963 -2078.1365 -2078.1365 13727.302 -13727.302 + 1990 1824.1331 -2083.7259 -2083.7259 13351.028 -13351.028 + 2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318 +Loop time of 0.404516 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318 + 2010 1875.6223 -2212.6102 -2212.6102 9440.4667 -9440.4667 + 2017 1875.6223 -2213.2678 -2213.2678 9489.5509 -9489.5509 +Loop time of 0.0758059 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2000 1875.6223 -2082.3657 -2082.3657 14371.936 -14371.936 + 2010 1863.3848 -2081.6305 -2081.6305 14137.879 -14137.879 + 2020 1823.8348 -2079.1568 -2079.1568 14581.206 -14581.206 + 2030 1891.2177 -2083.7802 -2083.7802 13632.244 -13632.244 + 2040 1888.5892 -2083.8873 -2083.8873 12947.772 -12947.772 + 2050 1745.1008 -2074.739 -2074.739 12704.904 -12704.904 + 2060 1808.2804 -2079.168 -2079.168 11892.452 -11892.452 + 2070 1885.7471 -2084.5453 -2084.5453 11809.143 -11809.143 + 2080 1779.6156 -2077.8631 -2077.8631 11640.232 -11640.232 + 2090 1750.945 -2076.2547 -2076.2547 12031.071 -12031.071 + 2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148 +Loop time of 0.40554 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148 + 2110 1794.9223 -2212.0814 -2212.0814 8851.1917 -8851.1917 + 2119 1794.9223 -2213.2608 -2213.2608 8945.4343 -8945.4343 +Loop time of 0.086385 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148 + 2110 1770.9307 -2081.7643 -2081.7643 11935.093 -11935.093 + 2120 1805.9402 -2082.3105 -2082.3105 12146.421 -12146.421 + 2130 1814.941 -2083.4486 -2083.4486 12170.33 -12170.33 + 2140 1774.932 -2081.9524 -2081.9524 12324.175 -12324.175 + 2150 1750.4493 -2078.8005 -2078.8005 12383.084 -12383.084 + 2160 1862.5585 -2083.0393 -2083.0393 12963.456 -12963.456 + 2170 1877.7522 -2088.3529 -2088.3529 12562.94 -12562.94 + 2180 1792.7301 -2088.1007 -2088.1007 12233.811 -12233.811 + 2190 1796.2436 -2088.1058 -2088.1058 11996.667 -11996.667 + 2200 1702.869 -2081.935 -2081.935 12612.421 -12612.421 +Loop time of 0.408067 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2100 1702.869 -2081.935 -2081.935 12612.421 -12612.421 + 2110 1768.0645 -2086.389 -2086.389 12423.817 -12423.817 + 2120 1822.4556 -2090.1048 -2090.1048 12856.669 -12856.669 + 2130 1721.3639 -2083.5555 -2083.5555 13117.293 -13117.293 + 2140 1758.9779 -2086.1041 -2086.1041 12233.721 -12233.721 + 2150 1764.1126 -2086.4415 -2086.4415 12611.148 -12611.148 + 2160 1761.8851 -2086.2416 -2086.2416 13353.893 -13353.893 + 2170 1853.0538 -2092.1687 -2092.1687 13373.876 -13373.876 + 2180 1825.3151 -2090.2911 -2090.2911 12972.295 -12972.295 + 2190 1685.3026 -2081.0074 -2081.0074 12882.814 -12882.814 + 2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268 +Loop time of 0.405854 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268 + 2210 1752.8571 -2212.7341 -2212.7341 8605.4047 -8605.4047 + 2217 1752.8571 -2213.302 -2213.302 8652.488 -8652.488 +Loop time of 0.0785999 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268 + 2210 1779.2478 -2086.7885 -2086.7885 12113.609 -12113.609 + 2220 1710.7964 -2081.9184 -2081.9184 13111.96 -13111.96 + 2230 1742.5481 -2083.5054 -2083.5054 13337.588 -13337.588 + 2240 1850.4834 -2089.933 -2089.933 13255.347 -13255.347 + 2250 1822.5058 -2087.2973 -2087.2973 14030.605 -14030.605 + 2260 1795.382 -2084.6518 -2084.6518 13937.739 -13937.739 + 2270 1850.1956 -2087.2779 -2087.2779 13852.307 -13852.307 + 2280 1861.798 -2086.9674 -2086.9674 12871.039 -12871.039 + 2290 1754.4149 -2078.7712 -2078.7712 12563.477 -12563.477 + 2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165 +Loop time of 0.406008 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165 + 2310 1816.0391 -2212.389 -2212.389 9012.0817 -9012.0817 + 2318 1816.0391 -2213.2966 -2213.2966 9084.2731 -9084.2731 +Loop time of 0.0787659 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165 + 2310 1807.5977 -2079.789 -2079.789 12627.061 -12627.061 + 2320 1754.9659 -2075.0334 -2075.0334 13297.92 -13297.92 + 2330 1857.059 -2080.4664 -2080.4664 13304.091 -13304.091 + 2340 1864.2842 -2079.7056 -2079.7056 13299.336 -13299.336 + 2350 1823.2192 -2075.9527 -2075.9527 12839.82 -12839.82 + 2360 1851.3392 -2076.9129 -2076.9129 12767.396 -12767.396 + 2370 1908.4868 -2079.934 -2079.934 12786.426 -12786.426 + 2380 1863.8039 -2076.4309 -2076.4309 13352.386 -13352.386 + 2390 1871.309 -2076.5356 -2076.5356 12956.198 -12956.198 + 2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646 +Loop time of 0.408975 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646 + 2410 1912.3544 -2212.592 -2212.592 9710.6134 -9710.6134 + 2417 1912.3544 -2213.2563 -2213.2563 9743.6799 -9743.6799 +Loop time of 0.077888 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646 + 2410 1881.5161 -2076.8517 -2076.8517 14118.498 -14118.498 + 2420 1891.0742 -2077.5063 -2077.5063 13887.111 -13887.111 + 2430 1941.233 -2080.9784 -2080.9784 13245.499 -13245.499 + 2440 1846.298 -2075.024 -2075.024 12829.52 -12829.52 + 2450 1775.1755 -2070.6692 -2070.6692 13170.099 -13170.099 + 2460 1830.4106 -2074.6259 -2074.6259 11560.178 -11560.178 + 2470 1866.5693 -2077.3433 -2077.3433 11346.064 -11346.064 + 2480 1868.0018 -2077.8519 -2077.8519 12589.972 -12589.972 + 2490 1835.6508 -2076.1969 -2076.1969 14826.183 -14826.183 + 2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021 +Loop time of 0.408121 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021 + 2510 1864.706 -2212.3043 -2212.3043 9331.2292 -9331.2292 + 2519 1864.706 -2213.2656 -2213.2656 9417.8882 -9417.8882 +Loop time of 0.0833199 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021 + 2510 1918.2373 -2082.7789 -2082.7789 14794.84 -14794.84 + 2520 1922.2338 -2083.7886 -2083.7886 14695.229 -14695.229 + 2530 1956.7295 -2087.0073 -2087.0073 14461.827 -14461.827 + 2540 1809.0457 -2078.2983 -2078.2983 13536.66 -13536.66 + 2550 1790.8005 -2078.0672 -2078.0672 11566.409 -11566.409 + 2560 1792.4323 -2079.0626 -2079.0626 10519.004 -10519.004 + 2570 1779.6871 -2079.0305 -2079.0305 9918.1289 -9918.1289 + 2580 1727.9374 -2076.3015 -2076.3015 10241.806 -10241.806 + 2590 1745.4427 -2077.9951 -2077.9951 10742.094 -10742.094 + 2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23 +Loop time of 0.404043 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23 + 2610 1789.6246 -2212.3387 -2212.3387 8891.2482 -8891.2482 + 2620 1789.6246 -2213.2916 -2213.2916 8902.2218 -8902.2218 +Loop time of 0.0958359 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23 + 2610 1818.4769 -2083.641 -2083.641 12992.001 -12992.001 + 2620 1809.3724 -2083.4183 -2083.4183 13415.388 -13415.388 + 2630 1810.2802 -2083.8469 -2083.8469 13084.442 -13084.442 + 2640 1814.6263 -2084.481 -2084.481 12267.09 -12267.09 + 2650 1840.4458 -2086.5441 -2086.5441 12805.896 -12805.896 + 2660 1843.1028 -2087.1113 -2087.1113 13413.162 -13413.162 + 2670 1790.6571 -2084.0566 -2084.0566 13296.916 -13296.916 + 2680 1824.9339 -2086.7126 -2086.7126 13122.618 -13122.618 + 2690 1831.438 -2087.5581 -2087.5581 12403.512 -12403.512 + 2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205 +Loop time of 0.4042 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205 + 2710 1720.2717 -2212.4764 -2212.4764 8345.5642 -8345.5642 + 2716 1720.2717 -2213.2722 -2213.2722 8426.366 -8426.366 +Loop time of 0.0714111 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205 + 2710 1727.8209 -2081.4289 -2081.4289 11603.864 -11603.864 + 2720 1771.5263 -2084.5206 -2084.5206 11771.4 -11771.4 + 2730 1772.1747 -2084.7381 -2084.7381 11738.864 -11738.864 + 2740 1696.0587 -2079.8265 -2079.8265 12083.924 -12083.924 + 2750 1738.3871 -2082.6261 -2082.6261 11892.052 -11892.052 + 2760 1810.9101 -2087.332 -2087.332 11878.862 -11878.862 + 2770 1837.6246 -2089.0181 -2089.0181 12432.927 -12432.927 + 2780 1850.6756 -2089.8584 -2089.8584 12948.812 -12948.812 + 2790 1803.0945 -2086.7559 -2086.7559 12775.73 -12775.73 + 2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734 +Loop time of 0.406331 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734 + 2810 1747.6056 -2212.4038 -2212.4038 8589.3408 -8589.3408 + 2817 1747.6056 -2213.2905 -2213.2905 8614.6513 -8614.6513 +Loop time of 0.074816 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734 + 2810 1710.13 -2080.6404 -2080.6404 11837.207 -11837.207 + 2820 1768.562 -2084.3704 -2084.3704 11636.631 -11636.631 + 2830 1772.5841 -2084.4351 -2084.4351 11873.156 -11873.156 + 2840 1740.411 -2082.0538 -2082.0538 12944.804 -12944.804 + 2850 1804.8518 -2085.9579 -2085.9579 12431.124 -12431.124 + 2860 1812.0529 -2086.0263 -2086.0263 12119.631 -12119.631 + 2870 1800.0096 -2084.7961 -2084.7961 12271.392 -12271.392 + 2880 1815.2816 -2085.3162 -2085.3162 12031.647 -12031.647 + 2890 1783.9216 -2082.7148 -2082.7148 11901.648 -11901.648 + 2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735 +Loop time of 0.4069 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735 + 2910 1775.7404 -2212.2609 -2212.2609 8781.2915 -8781.2915 + 2920 1775.7404 -2213.288 -2213.288 8807.158 -8807.158 + 2921 1775.7404 -2213.3042 -2213.3042 8810.716 -8810.716 +Loop time of 0.102059 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 2900 1775.7404 -2077.8568 -2077.8568 12099.406 -12099.406 + 2910 1845.257 -2081.7203 -2081.7203 12700.691 -12700.691 + 2920 1825.2503 -2079.6047 -2079.6047 12639.37 -12639.37 + 2930 1890.4987 -2083.0816 -2083.0816 12320.472 -12320.472 + 2940 1892.9541 -2082.4087 -2082.4087 13256.39 -13256.39 + 2950 1889.1582 -2081.3899 -2081.3899 12425.626 -12425.626 + 2960 1833.1926 -2076.9767 -2076.9767 11272.134 -11272.134 + 2970 1781.7569 -2072.8747 -2072.8747 10624.06 -10624.06 + 2980 1763.7121 -2070.8935 -2070.8935 11039.008 -11039.008 + 2990 1882.5403 -2077.8414 -2077.8414 10988.686 -10988.686 + 3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342 +Loop time of 0.407449 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.1509 Mbytes +Step Temp PotEng pe Press press + 3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342 + 3019 1858.1184 -2213.2876 -2213.2876 9373.3499 -9373.3499 +Loop time of 0.0867891 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.46425 Mbytes +Step Temp PotEng pe Press press + 3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342 +Loop time of 11.7172 on 1 procs for 19 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.60794 (13.7229) + Dynamics time (%) = 8.07962 (68.955) + Quench time (%) = 1.57824 (13.4694) + Other time (%) = 0.253191 (2.16085) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13248 ave 13248 max 13248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13248 +Ave neighs/atom = 25.9256 +Neighbor list builds = 95 +Dangerous builds = 0 diff -Naur lammps-30Oct09/examples/prd/log.prd.1.7Jul09.linux.4 lammps-31Oct09/examples/prd/log.prd.1.7Jul09.linux.4 --- lammps-30Oct09/examples/prd/log.prd.1.7Jul09.linux.4 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/examples/prd/log.prd.1.7Jul09.linux.4 2009-10-30 12:26:00.000000000 -0600 @@ -0,0 +1,707 @@ +LAMMPS (7 Jul 2009) +Processor partition = 1 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +units metal + +atom_style atomic +atom_modify map array +boundary p p p + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt $t $t 0.1 +fix 1 all nvt 1800 $t 0.1 +fix 1 all nvt 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 +Memory usage per processor = 1.70934 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09913 -2131.1531 0 -2092.2521 12113.963 + 30 1033.0127 -2159.2522 0 -2091.1533 6860.4302 + 40 724.79391 -2137.2804 0 -2089.5001 5999.6994 + 50 489.56136 -2120.8066 0 -2088.5334 6402.8763 + 60 958.83906 -2150.7435 0 -2087.5342 5673.9885 + 70 902.28624 -2145.9249 0 -2086.4438 8155.0307 + 80 786.74302 -2137.6131 0 -2085.7489 11166.118 + 90 1220.4944 -2165.5516 0 -2085.0934 11051.812 + 100 1049.0581 -2153.5727 0 -2084.4159 11655.019 + 110 812.76883 -2137.4955 0 -2083.9156 11493.155 + 120 1077.5134 -2154.4444 0 -2083.4118 9262.416 + 130 952.44911 -2145.6185 0 -2082.8305 9249.3667 + 140 775.50812 -2133.4646 0 -2082.341 10142.823 + 150 1125.8457 -2156.0617 0 -2081.843 8870.345 + 160 1018.4386 -2148.4075 0 -2081.2693 9115.9973 + 170 737.50683 -2129.4222 0 -2080.8037 10346.825 + 180 1036.3469 -2148.6694 0 -2080.3506 9509.4469 + 190 1113.8353 -2153.223 0 -2079.796 9219.9928 + 200 842.24484 -2134.831 0 -2079.3079 10216.312 + 210 1007.8174 -2145.3132 0 -2078.8751 9470.2249 + 220 1116.9621 -2151.9951 0 -2078.362 8937.5115 + 230 943.57747 -2140.0845 0 -2077.8814 9533.2436 + 240 1061.1989 -2147.3991 0 -2077.442 8640.1615 + 250 1134.9069 -2151.7846 0 -2076.9685 7470.5651 + 260 881.6017 -2134.6307 0 -2076.5131 7713.1567 + 270 917.87994 -2136.6081 0 -2076.099 7594.1233 + 280 1134.9564 -2150.4455 0 -2075.6262 6546.6833 + 290 1026.3167 -2142.8053 0 -2075.1477 6881.9407 + 300 944.83879 -2137.0091 0 -2074.7228 7014.1062 + 310 1058.5066 -2144.067 0 -2074.2874 6085.4293 + 320 1011.6355 -2140.517 0 -2073.8273 6565.6081 + 330 974.20237 -2137.6147 0 -2073.3927 7465.353 + 340 1105.68 -2145.8452 0 -2072.9558 7515.4765 + 350 1091.9445 -2144.4929 0 -2072.509 7872.4918 + 360 973.83376 -2136.2821 0 -2072.0844 8650.2472 + 370 1082.9596 -2143.0606 0 -2071.669 8621.5034 + 380 1157.9999 -2147.5627 0 -2071.2243 8323.5185 + 390 1108.8423 -2143.9032 0 -2070.8054 8241.0198 + 400 1065.7314 -2140.6582 0 -2070.4024 6976.958 + 410 1002.2167 -2136.0663 0 -2069.9975 5764.672 + 420 896.70733 -2128.7006 0 -2069.5873 5224.7671 + 430 903.86559 -2128.7572 0 -2069.1719 5337.8117 + 440 1060.6237 -2138.6552 0 -2068.736 6234.4218 + 450 1083.9965 -2139.7419 0 -2068.2819 8108.0862 + 460 1141.1208 -2143.0867 0 -2067.861 9475.8904 + 470 1257.9232 -2150.3837 0 -2067.458 10087.527 + 480 1169.9266 -2144.1903 0 -2067.0657 10366.868 + 490 1115.7569 -2140.2485 0 -2066.6948 9448.5003 + 500 1143.7038 -2141.7054 0 -2066.3094 7827.1534 + 510 1055.8427 -2135.5213 0 -2065.9174 7033.1104 + 520 941.16538 -2127.5613 0 -2065.5171 7416.3974 + 530 1103.3404 -2137.8517 0 -2065.1166 7301.607 + 540 1147.1319 -2140.3078 0 -2064.6858 7754.8935 + 550 1016.1879 -2131.2686 0 -2064.2788 8412.5199 + 560 1091.4809 -2135.8396 0 -2063.8863 7716.8956 + 570 1182.7873 -2141.4497 0 -2063.4772 7163.8969 + 580 1051.5808 -2132.3961 0 -2063.0731 7196.303 + 590 1043.7375 -2131.4941 0 -2062.6881 7280.7432 + 600 1170.3062 -2139.4358 0 -2062.286 7574.5836 + 610 1103.4314 -2134.6159 0 -2061.8748 8194.456 + 620 1103.1773 -2134.2113 0 -2061.4869 8410.2541 + 630 1196.2077 -2139.9546 0 -2061.0974 8474.1447 + 640 1119.2107 -2134.4813 0 -2060.7 9036.5989 + 650 1113.1088 -2133.6991 0 -2060.32 8809.5911 + 660 1205.3406 -2139.3942 0 -2059.9349 8141.5129 + 670 1111.0326 -2132.7853 0 -2059.543 8284.4085 + 680 1063.0327 -2129.2373 0 -2059.1593 8891.8307 + 690 1235.8831 -2140.2437 0 -2058.771 9010.6431 + 700 1225.935 -2139.1932 0 -2058.3763 9230.453 + 710 1113.4419 -2131.4084 0 -2058.0073 9276.0392 + 720 1152.2677 -2133.597 0 -2057.6364 8791.3027 + 730 1167.0774 -2134.1882 0 -2057.2514 8193.2118 + 740 1071.0034 -2127.4646 0 -2056.8612 8101.8808 + 750 1108.8092 -2129.5742 0 -2056.4786 7862.632 + 760 1150.6385 -2131.9322 0 -2056.0791 8066.8845 + 770 1115.3955 -2129.2101 0 -2055.6803 8509.7915 + 780 1184.9667 -2133.4095 0 -2055.2933 8566.8251 + 790 1244.4845 -2136.9458 0 -2054.906 8626.146 + 800 1202.8808 -2133.8303 0 -2054.5332 8927.3039 + 810 1189.7164 -2132.6005 0 -2054.1712 8941.0149 + 820 1164.7827 -2130.5904 0 -2053.8049 9044.9503 + 830 1079.9178 -2124.6084 0 -2053.4173 9155.878 + 840 1217.0755 -2133.2703 0 -2053.0374 8748.1395 + 850 1267.2263 -2136.1831 0 -2052.6442 8754.8485 + 860 1191.498 -2130.8229 0 -2052.2762 9491.0002 + 870 1211.11 -2131.7523 0 -2051.9127 9917.7381 + 880 1270.6196 -2135.3119 0 -2051.5493 9454.4342 + 890 1166.5689 -2128.0825 0 -2051.1792 8957.3007 + 900 1134.2985 -2125.5918 0 -2050.8159 8391.7209 + 910 1184.6595 -2128.5311 0 -2050.4352 7959.5096 + 920 1125.8523 -2124.2602 0 -2050.041 8291.6609 + 930 1163.6727 -2126.3701 0 -2049.6577 8555.4499 + 940 1239.9357 -2131.0045 0 -2049.2646 8671.6106 + 950 1238.5946 -2130.5373 0 -2048.8859 9148.5125 + 960 1229.0254 -2129.5397 0 -2048.5191 9546.0265 + 970 1235.3379 -2129.5934 0 -2048.1567 9202.8923 + 980 1204.7062 -2127.2045 0 -2047.7871 9147.2135 + 990 1237.2369 -2128.9751 0 -2047.4131 9133.9513 + 1000 1328.5448 -2134.6343 0 -2047.053 8722.3314 +Loop time of 3.66762 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 3.58776 (97.8225) +Neigh time (%) = 0.033493 (0.913209) +Comm time (%) = 0.0132239 (0.360558) +Outpt time (%) = 0.00147486 (0.0402129) +Other time (%) = 0.0316696 (0.863492) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13828 ave 13828 max 13828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13828 +Ave neighs/atom = 27.0607 +Neighbor list builds = 36 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +Memory usage per processor = 3.42595 Mbytes +Step Temp PotEng pe Press press + 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 + 1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497 + 1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816 +Loop time of 0.0634201 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 + 1010 1462.156 -2112.018 -2112.018 12059.159 -12059.159 + 1020 1740.0517 -2107.9091 -2107.9091 14559.725 -14559.725 + 1030 1715.1602 -2102.2518 -2102.2518 14347.184 -14347.184 + 1040 1765.9735 -2099.9711 -2099.9711 14914.942 -14914.942 + 1050 1757.1389 -2097.1242 -2097.1242 15020.254 -15020.254 + 1060 1755.6841 -2094.1832 -2094.1832 14332.689 -14332.689 + 1070 1823.8612 -2095.7465 -2095.7465 16132.332 -16132.332 + 1080 1805.3462 -2096.1059 -2096.1059 15711.76 -15711.76 + 1090 1810.02 -2096.7672 -2096.7672 14823.363 -14823.363 + 1100 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043 +Loop time of 0.390754 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1000 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043 + 1010 1710.8709 -2090.8658 -2090.8658 14235.104 -14235.104 + 1020 1753.7138 -2093.6409 -2093.6409 12602.819 -12602.819 + 1030 1707.2548 -2090.5163 -2090.5163 12081.406 -12081.406 + 1040 1628.6984 -2085.2471 -2085.2471 11680.813 -11680.813 + 1050 1627.3751 -2085.0194 -2085.0194 10732.414 -10732.414 + 1060 1695.3446 -2089.3593 -2089.3593 11067.738 -11067.738 + 1070 1669.4055 -2087.5128 -2087.5128 12082.9 -12082.9 + 1080 1687.0077 -2088.5544 -2088.5544 12044.068 -12044.068 + 1090 1705.5334 -2089.6547 -2089.6547 12002.045 -12002.045 + 1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416 +Loop time of 0.404231 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416 + 1110 1717.9863 -2212.195 -2212.195 8304.9451 -8304.9451 + 1117 1717.9863 -2213.2622 -2213.2622 8409.3719 -8409.3719 +Loop time of 0.0675159 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1100 1717.9863 -2088.7287 -2088.7287 13512.098 -13512.098 + 1110 1764.8885 -2091.7441 -2091.7441 13067.322 -13067.322 + 1120 1716.4406 -2088.4858 -2088.4858 13844.698 -13844.698 + 1130 1680.9848 -2086.0621 -2086.0621 14114.704 -14114.704 + 1140 1735.7936 -2089.5796 -2089.5796 13146.532 -13146.532 + 1150 1690.6413 -2086.5054 -2086.5054 11807.369 -11807.369 + 1160 1688.3365 -2086.2446 -2086.2446 11872.678 -11872.678 + 1170 1774.7475 -2091.8426 -2091.8426 12738.266 -12738.266 + 1180 1749.8048 -2090.1387 -2090.1387 13339.506 -13339.506 + 1190 1669.8108 -2084.7806 -2084.7806 14259.456 -14259.456 + 1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408 +Loop time of 0.402963 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408 + 1210 1801.5959 -2212.7662 -2212.7662 8945.4082 -8945.4082 + 1217 1801.5959 -2213.3072 -2213.3072 8992.0023 -8992.0023 +Loop time of 0.0754712 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1200 1801.5959 -2093.1442 -2093.1442 13989.369 -13989.369 + 1210 1949.5918 -2102.9271 -2102.9271 13441.763 -13441.763 + 1220 1616.8539 -2081.0121 -2081.0121 14495.885 -14495.885 + 1230 1722.3 -2087.8971 -2087.8971 13393.32 -13393.32 + 1240 1855.5707 -2096.6317 -2096.6317 11297.733 -11297.733 + 1250 1503.6073 -2073.3518 -2073.3518 11591.136 -11591.136 + 1260 1539.0998 -2075.5048 -2075.5048 11229.569 -11229.569 + 1270 1853.2995 -2096.0197 -2096.0197 10824.946 -10824.946 + 1280 1660.7503 -2083.2021 -2083.2021 12793.637 -12793.637 + 1290 1649.6309 -2082.3267 -2082.3267 15227.205 -15227.205 + 1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01 +Loop time of 0.400324 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01 + 1310 2054.767 -2212.7212 -2212.7212 10716.382 -10716.382 + 1317 2054.767 -2213.2802 -2213.2802 10730.161 -10730.161 +Loop time of 0.0671589 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01 + 1310 1814.6999 -2090.7412 -2090.7412 14067.302 -14067.302 + 1320 1834.0997 -2093.017 -2093.017 14816.67 -14816.67 + 1330 1777.4419 -2091.5435 -2091.5435 15045.939 -15045.939 + 1340 1743.5598 -2087.8103 -2087.8103 14456.201 -14456.201 + 1350 1781.9455 -2086.5902 -2086.5902 14591.219 -14591.219 + 1360 1838.3152 -2089.1087 -2089.1087 14004.967 -14004.967 + 1370 1732.3288 -2084.6331 -2084.6331 14013.899 -14013.899 + 1380 1857.8818 -2088.4505 -2088.4505 14001.005 -14001.005 + 1390 1797.5511 -2088.303 -2088.303 13461.451 -13461.451 + 1400 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433 +Loop time of 0.403699 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1300 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433 + 1310 1818.1267 -2089.4512 -2089.4512 11962.593 -11962.593 + 1320 1767.2565 -2086.0791 -2086.0791 12385.21 -12385.21 + 1330 1703.6835 -2081.8431 -2081.8431 13268.069 -13268.069 + 1340 1794.412 -2087.752 -2087.752 13106.368 -13106.368 + 1350 1802.617 -2088.2531 -2088.2531 12264.6 -12264.6 + 1360 1681.0086 -2080.1854 -2080.1854 12388.62 -12388.62 + 1370 1757.2 -2085.1188 -2085.1188 11633.903 -11633.903 + 1380 1839.3472 -2090.4758 -2090.4758 11770.167 -11770.167 + 1390 1687.1014 -2080.392 -2080.392 13537.57 -13537.57 + 1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766 +Loop time of 0.404895 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766 + 1410 1706.4294 -2212.4383 -2212.4383 8287.3975 -8287.3975 + 1419 1706.4294 -2213.299 -2213.299 8335.7496 -8335.7496 +Loop time of 0.077667 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766 + 1410 1852.1739 -2091.094 -2091.094 14142.798 -14142.798 + 1420 1765.3202 -2085.3267 -2085.3267 14122.036 -14122.036 + 1430 1758.7407 -2084.8537 -2084.8537 13457.975 -13457.975 + 1440 1853.3595 -2091.0744 -2091.0744 12527.973 -12527.973 + 1450 1673.1963 -2079.1746 -2079.1746 12505.781 -12505.781 + 1460 1640.8978 -2076.9373 -2076.9373 13407.527 -13407.527 + 1470 1870.0825 -2091.9155 -2091.9155 12724.065 -12724.065 + 1480 1808.0351 -2087.7671 -2087.7671 13092.534 -13092.534 + 1490 1756.4969 -2084.3497 -2084.3497 13580.273 -13580.273 + 1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479 +Loop time of 0.404468 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479 + 1510 1891.2823 -2212.6226 -2212.6226 9570.8903 -9570.8903 + 1517 1891.2823 -2213.2456 -2213.2456 9596.1238 -9596.1238 +Loop time of 0.0756929 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479 + 1510 1835.2631 -2089.5942 -2089.5942 13415.389 -13415.389 + 1520 1646.9847 -2077.1988 -2077.1988 13814.828 -13814.828 + 1530 1732.2912 -2082.7436 -2082.7436 12424.251 -12424.251 + 1540 1798.0604 -2086.9775 -2086.9775 11491.927 -11491.927 + 1550 1681.6493 -2079.2035 -2079.2035 12088.065 -12088.065 + 1560 1736.0326 -2082.6691 -2082.6691 12023.853 -12023.853 + 1570 1806.9939 -2087.219 -2087.219 12426.51 -12426.51 + 1580 1802.2994 -2086.8465 -2086.8465 13017.499 -13017.499 + 1590 1726.1866 -2081.7764 -2081.7764 13989.517 -13989.517 + 1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735 +Loop time of 0.404589 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735 + 1610 1741.2757 -2212.4447 -2212.4447 8592.7877 -8592.7877 + 1617 1741.2757 -2213.2663 -2213.2663 8574.6337 -8574.6337 +Loop time of 0.068249 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735 + 1610 1841.6256 -2085.3721 -2085.3721 13529.294 -13529.294 + 1620 1770.4865 -2083.3926 -2083.3926 12931.819 -12931.819 + 1630 1840.0359 -2086.0291 -2086.0291 13047.81 -13047.81 + 1640 1763.4997 -2083.6234 -2083.6234 13453.063 -13453.063 + 1650 1773.0532 -2081.8219 -2081.8219 14538.312 -14538.312 + 1660 1864.6523 -2086.0648 -2086.0648 13880.139 -13880.139 + 1670 1813.469 -2086.9647 -2086.9647 12771.911 -12771.911 + 1680 1813.2704 -2087.8475 -2087.8475 13007.46 -13007.46 + 1690 1797.2015 -2087.6816 -2087.6816 12576.836 -12576.836 + 1700 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947 +Loop time of 0.402136 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1600 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947 + 1610 1829.9392 -2089.6614 -2089.6614 12873.976 -12873.976 + 1620 1770.9987 -2085.782 -2085.782 12603.878 -12603.878 + 1630 1769.7194 -2085.6885 -2085.6885 12675.757 -12675.757 + 1640 1804.4617 -2087.9387 -2087.9387 11909.112 -11909.112 + 1650 1845.0542 -2090.6152 -2090.6152 11323.465 -11323.465 + 1660 1714.7599 -2082.0238 -2082.0238 11591.028 -11591.028 + 1670 1715.1014 -2081.9875 -2081.9875 11822.951 -11822.951 + 1680 1800.3552 -2087.4938 -2087.4938 11166.83 -11166.83 + 1690 1769.7408 -2085.3809 -2085.3809 11041.291 -11041.291 + 1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57 +Loop time of 0.402911 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57 + 1710 1717.2259 -2212.2678 -2212.2678 8342.3238 -8342.3238 + 1720 1717.2259 -2213.297 -2213.297 8406.2448 -8406.2448 +Loop time of 0.0955269 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57 + 1710 1743.8133 -2083.4464 -2083.4464 9706.2316 -9706.2316 + 1720 1681.4304 -2079.1638 -2079.1638 8887.0576 -8887.0576 + 1730 1677.0487 -2078.6549 -2078.6549 10339.609 -10339.609 + 1740 1761.6657 -2083.9668 -2083.9668 12108.072 -12108.072 + 1750 1821.5132 -2087.6798 -2087.6798 12398.659 -12398.659 + 1760 1813.4378 -2086.9936 -2086.9936 13621.541 -13621.541 + 1770 1859.9418 -2089.9793 -2089.9793 13832.32 -13832.32 + 1780 1902.6733 -2092.8262 -2092.8262 12741.85 -12741.85 + 1790 1777.7573 -2084.6752 -2084.6752 12733.876 -12733.876 + 1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244 +Loop time of 0.40642 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244 + 1810 1759.7759 -2212.4609 -2212.4609 8636.5017 -8636.5017 + 1817 1759.7759 -2213.2622 -2213.2622 8693.2967 -8693.2967 +Loop time of 0.073983 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244 + 1810 1713.6763 -2080.505 -2080.505 11629.843 -11629.843 + 1820 1748.0019 -2082.6881 -2082.6881 10783.194 -10783.194 + 1830 1718.3177 -2080.5936 -2080.5936 10018.325 -10018.325 + 1840 1712.1031 -2079.9958 -2079.9958 10658.074 -10658.074 + 1850 1796.9976 -2085.3763 -2085.3763 10902.847 -10902.847 + 1860 1787.2723 -2084.5357 -2084.5357 12658.523 -12658.523 + 1870 1807.6099 -2085.7216 -2085.7216 13496.273 -13496.273 + 1880 1839.2144 -2087.7006 -2087.7006 13003.035 -13003.035 + 1890 1790.8045 -2084.4499 -2084.4499 12919.257 -12919.257 + 1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953 +Loop time of 0.403926 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953 + 1910 1791.5871 -2212.7757 -2212.7757 8910.5099 -8910.5099 + 1919 1791.5871 -2213.3111 -2213.3111 8926.8306 -8926.8306 +Loop time of 0.0867412 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953 + 1910 1789.1364 -2084.2487 -2084.2487 12621.903 -12621.903 + 1920 1837.4285 -2087.4046 -2087.4046 11613.273 -11613.273 + 1930 1736.1297 -2080.6984 -2080.6984 11629.12 -11629.12 + 1940 1745.3899 -2081.2474 -2081.2474 11395.732 -11395.732 + 1950 1777.1823 -2083.2327 -2083.2327 11282.441 -11282.441 + 1960 1700.178 -2077.9973 -2077.9973 11489.25 -11489.25 + 1970 1844.7635 -2087.3391 -2087.3391 11392.242 -11392.242 + 1980 1889.6247 -2090.1558 -2090.1558 11991.154 -11991.154 + 1990 1753.3865 -2081.1232 -2081.1232 13054.536 -13054.536 + 2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648 +Loop time of 0.405285 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648 + 2010 1773.077 -2211.7475 -2211.7475 8815.2705 -8815.2705 + 2020 1773.077 -2213.2329 -2213.2329 8785.1707 -8785.1707 +Loop time of 0.082145 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648 + 2010 1849.367 -2087.3195 -2087.3195 13879.051 -13879.051 + 2020 1812.1569 -2084.8311 -2084.8311 14323.507 -14323.507 + 2030 1782.7983 -2082.8808 -2082.8808 13913.758 -13913.758 + 2040 1848.7578 -2087.2317 -2087.2317 12552.798 -12552.798 + 2050 1734.9898 -2079.7365 -2079.7365 11743.507 -11743.507 + 2060 1709.2228 -2077.9961 -2077.9961 11388.177 -11388.177 + 2070 1752.7303 -2080.7225 -2080.7225 11256.4 -11256.4 + 2080 1721.3075 -2078.434 -2078.434 11124.173 -11124.173 + 2090 1773.981 -2081.6311 -2081.6311 10952.487 -10952.487 + 2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871 +Loop time of 0.405641 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871 + 2110 1812.1601 -2212.0441 -2212.0441 8971.5229 -8971.5229 + 2118 1812.1601 -2213.2943 -2213.2943 9060.6668 -9060.6668 +Loop time of 0.0775411 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871 + 2110 1761.5502 -2080.9808 -2080.9808 11972.792 -11972.792 + 2120 1870.8495 -2085.3568 -2085.3568 11716.801 -11716.801 + 2130 1719.0097 -2079.7529 -2079.7529 11932.749 -11932.749 + 2140 1801.1926 -2079.5349 -2079.5349 12935.822 -12935.822 + 2150 1862.6041 -2083.3992 -2083.3992 12012.01 -12012.01 + 2160 1742.3279 -2079.3558 -2079.3558 11881.792 -11881.792 + 2170 1809.2814 -2079.6923 -2079.6923 11538.932 -11538.932 + 2180 1768.7519 -2077.3459 -2077.3459 11040.22 -11040.22 + 2190 1873.0524 -2081.872 -2081.872 11599.45 -11599.45 + 2200 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603 +Loop time of 0.408385 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2100 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603 + 2110 1751.4909 -2078.0146 -2078.0146 11251.028 -11251.028 + 2120 1831.5033 -2082.8182 -2082.8182 11637.424 -11637.424 + 2130 1804.8626 -2080.5772 -2080.5772 12860.714 -12860.714 + 2140 1817.5471 -2080.9249 -2080.9249 13490.632 -13490.632 + 2150 1898.3592 -2085.7653 -2085.7653 14600.839 -14600.839 + 2160 1911.9406 -2086.2509 -2086.2509 14845.974 -14845.974 + 2170 1895.837 -2084.9086 -2084.9086 14529.229 -14529.229 + 2180 1910.2111 -2085.7054 -2085.7054 13692.626 -13692.626 + 2190 1881.6302 -2083.8128 -2083.8128 13221.004 -13221.004 + 2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27 +Loop time of 0.409004 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27 + 2210 1759.8017 -2212.3654 -2212.3654 8627.9991 -8627.9991 + 2219 1759.8017 -2213.2962 -2213.2962 8702.413 -8702.413 +Loop time of 0.0866258 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27 + 2210 1750.5152 -2075.3113 -2075.3113 11067.143 -11067.143 + 2220 1747.7459 -2075.1173 -2075.1173 11059.609 -11059.609 + 2230 1798.1938 -2078.3828 -2078.3828 11562.467 -11562.467 + 2240 1812.6892 -2079.24 -2079.24 11731.971 -11731.971 + 2250 1819.8246 -2079.6291 -2079.6291 11759.996 -11759.996 + 2260 1786.7185 -2077.3555 -2077.3555 12193.57 -12193.57 + 2270 1856.439 -2081.8638 -2081.8638 13609.087 -13609.087 + 2280 1909.0098 -2085.2908 -2085.2908 14942.238 -14942.238 + 2290 1886.2232 -2083.8927 -2083.8927 15764.832 -15764.832 + 2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011 +Loop time of 0.405272 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011 + 2310 1879.5383 -2212.2399 -2212.2399 9429.8438 -9429.8438 + 2318 1879.5383 -2213.2956 -2213.2956 9520.2708 -9520.2708 +Loop time of 0.079875 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011 + 2310 1908.5883 -2086.082 -2086.082 13756.181 -13756.181 + 2320 1856.5067 -2083.3604 -2083.3604 12633.734 -12633.734 + 2330 1711.3379 -2074.6568 -2074.6568 11960.607 -11960.607 + 2340 1720.4767 -2076.1957 -2076.1957 11199.426 -11199.426 + 2350 1735.1585 -2078.1782 -2078.1782 11289.969 -11289.969 + 2360 1694.6178 -2076.5572 -2076.5572 11967.167 -11967.167 + 2370 1777.368 -2083.123 -2083.123 12247.815 -12247.815 + 2380 1832.5937 -2088.0086 -2088.0086 13598.035 -13598.035 + 2390 1816.4718 -2088.3217 -2088.3217 15035.235 -15035.235 + 2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086 +Loop time of 0.406582 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086 + 2410 1864.1143 -2212.63 -2212.63 9366.19 -9366.19 + 2418 1864.1143 -2213.2895 -2213.2895 9417.9125 -9417.9125 +Loop time of 0.081214 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086 + 2410 1861.9385 -2094.3538 -2094.3538 13990.334 -13990.334 + 2420 1764.1949 -2089.3838 -2089.3838 13467.565 -13467.565 + 2430 1720.6407 -2087.749 -2087.749 12674.016 -12674.016 + 2440 1711.0587 -2088.0818 -2088.0818 11591.218 -11591.218 + 2450 1686.976 -2087.2031 -2087.2031 11350.988 -11350.988 + 2460 1647.1616 -2085.0252 -2085.0252 11701.247 -11701.247 + 2470 1705.0788 -2089.0794 -2089.0794 11341.286 -11341.286 + 2480 1709.6101 -2089.4523 -2089.4523 11697.605 -11697.605 + 2490 1712.5229 -2089.6106 -2089.6106 12049.07 -12049.07 + 2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48 +Loop time of 0.402004 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48 + 2510 1732.3761 -2212.6008 -2212.6008 8449.5887 -8449.5887 + 2516 1732.3761 -2213.2774 -2213.2774 8508.6435 -8508.6435 +Loop time of 0.0685492 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48 + 2510 1743.776 -2091.3377 -2091.3377 12000.712 -12000.712 + 2520 1710.8705 -2088.9196 -2088.9196 11427.474 -11427.474 + 2530 1678.0815 -2086.4288 -2086.4288 12178.077 -12178.077 + 2540 1751.1032 -2090.827 -2090.827 12758.361 -12758.361 + 2550 1766.7879 -2091.3909 -2091.3909 12698.209 -12698.209 + 2560 1784.5762 -2092.1038 -2092.1038 13647.503 -13647.503 + 2570 1788.0648 -2091.8874 -2091.8874 14295.702 -14295.702 + 2580 1751.6628 -2089.0584 -2089.0584 14169.863 -14169.863 + 2590 1756.13 -2088.9184 -2088.9184 12579.225 -12579.225 + 2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342 +Loop time of 0.402738 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342 + 2610 1737.0343 -2212.5061 -2212.5061 8489.5196 -8489.5196 + 2617 1737.0343 -2213.2888 -2213.2888 8541.0945 -8541.0945 +Loop time of 0.0744178 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342 + 2610 1655.1804 -2081.2936 -2081.2936 10585.787 -10585.787 + 2620 1640.889 -2079.7426 -2079.7426 10706.705 -10706.705 + 2630 1672.8369 -2081.0973 -2081.0973 11559.394 -11559.394 + 2640 1760.3885 -2086.0112 -2086.0112 12692.658 -12692.658 + 2650 1843.9294 -2090.6487 -2090.6487 13272.397 -13272.397 + 2660 1805.5423 -2087.3532 -2087.3532 14096.709 -14096.709 + 2670 1829.97 -2088.3118 -2088.3118 14240.056 -14240.056 + 2680 1894.4515 -2092.0162 -2092.0162 13463.572 -13463.572 + 2690 1783.2132 -2084.2716 -2084.2716 13730.976 -13730.976 + 2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211 +Loop time of 0.400859 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211 + 2710 1749.0096 -2212.2362 -2212.2362 8533.5925 -8533.5925 + 2718 1749.0096 -2213.2878 -2213.2878 8627.5327 -8627.5327 +Loop time of 0.075546 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211 + 2710 1845.9017 -2087.6965 -2087.6965 12168.138 -12168.138 + 2720 1766.1135 -2082.1132 -2082.1132 12882.975 -12882.975 + 2730 1758.5764 -2081.3152 -2081.3152 12419.854 -12419.854 + 2740 1809.1576 -2084.3239 -2084.3239 11210.485 -11210.485 + 2750 1738.8604 -2079.3673 -2079.3673 11277.977 -11277.977 + 2760 1725.9773 -2078.1634 -2078.1634 11240.521 -11240.521 + 2770 1796.3233 -2082.3848 -2082.3848 12355.969 -12355.969 + 2780 1801.8691 -2082.3227 -2082.3227 13661.182 -13661.182 + 2790 1776.3536 -2080.2343 -2080.2343 13830.603 -13830.603 + 2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252 +Loop time of 0.405727 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252 + 2810 1838.2377 -2212.3592 -2212.3592 9203.6485 -9203.6485 + 2818 1838.2377 -2213.3056 -2213.3056 9237.67 -9237.67 +Loop time of 0.0812261 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252 + 2810 1941.553 -2090.3782 -2090.3782 14838.658 -14838.658 + 2820 1823.3802 -2082.3795 -2082.3795 15462.201 -15462.201 + 2830 1861.401 -2084.7776 -2084.7776 14630.948 -14630.948 + 2840 1891.1093 -2086.7032 -2086.7032 13966.486 -13966.486 + 2850 1796.1949 -2080.4996 -2080.4996 13956.535 -13956.535 + 2860 1802.7253 -2081.0102 -2081.0102 13172.075 -13172.075 + 2870 1803.0856 -2081.1187 -2081.1187 12239.495 -12239.495 + 2880 1727.1638 -2076.1779 -2076.1779 11681.237 -11681.237 + 2890 1722.3988 -2075.8565 -2075.8565 12328.141 -12328.141 + 2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429 +Loop time of 0.40598 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429 + 2910 1806.1978 -2212.4871 -2212.4871 8959.1091 -8959.1091 + 2916 1806.1978 -2213.2629 -2213.2629 9015.4574 -9015.4574 +Loop time of 0.0678031 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2900 1806.1978 -2077.8568 -2077.8568 12308.589 -12308.589 + 2910 1791.7385 -2076.7736 -2076.7736 12469.129 -12469.129 + 2920 1791.3984 -2076.5962 -2076.5962 13297.507 -13297.507 + 2930 1844.8182 -2079.9495 -2079.9495 13985.151 -13985.151 + 2940 1908.9527 -2084.052 -2084.052 13748.147 -13748.147 + 2950 1899.993 -2083.4712 -2083.4712 13308.121 -13308.121 + 2960 1822.2047 -2078.4744 -2078.4744 12739.162 -12739.162 + 2970 1850.3912 -2080.543 -2080.543 12022.412 -12022.412 + 2980 1895.7825 -2083.8558 -2083.8558 11350.311 -11350.311 + 2990 1829.1839 -2079.9422 -2079.9422 11821.304 -11821.304 + 3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558 +Loop time of 0.406512 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558 + 3019 1766.2276 -2213.2905 -2213.2905 8744.4063 -8744.4063 +Loop time of 0.082212 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558 +Loop time of 11.7175 on 1 procs for 19 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.60497 (13.6973) + Dynamics time (%) = 8.09033 (69.0452) + Quench time (%) = 1.54516 (13.1868) + Other time (%) = 0.252645 (2.15615) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1019 ave 1019 max 1019 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13370 ave 13370 max 13370 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13370 +Ave neighs/atom = 26.1644 +Neighbor list builds = 94 +Dangerous builds = 0 diff -Naur lammps-30Oct09/examples/prd/log.prd.2.7Jul09.linux.4 lammps-31Oct09/examples/prd/log.prd.2.7Jul09.linux.4 --- lammps-30Oct09/examples/prd/log.prd.2.7Jul09.linux.4 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/examples/prd/log.prd.2.7Jul09.linux.4 2009-10-30 12:26:00.000000000 -0600 @@ -0,0 +1,707 @@ +LAMMPS (7 Jul 2009) +Processor partition = 2 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +units metal + +atom_style atomic +atom_modify map array +boundary p p p + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt $t $t 0.1 +fix 1 all nvt 1800 $t 0.1 +fix 1 all nvt 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 +Memory usage per processor = 1.70934 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09913 -2131.1531 0 -2092.2521 12113.963 + 30 1033.0127 -2159.2522 0 -2091.1533 6860.4302 + 40 724.79391 -2137.2804 0 -2089.5001 5999.6994 + 50 489.56136 -2120.8066 0 -2088.5334 6402.8763 + 60 958.83906 -2150.7435 0 -2087.5342 5673.9885 + 70 902.28624 -2145.9249 0 -2086.4438 8155.0307 + 80 786.74302 -2137.6131 0 -2085.7489 11166.118 + 90 1220.4944 -2165.5516 0 -2085.0934 11051.812 + 100 1049.0581 -2153.5727 0 -2084.4159 11655.019 + 110 812.76883 -2137.4955 0 -2083.9156 11493.155 + 120 1077.5134 -2154.4444 0 -2083.4118 9262.416 + 130 952.44911 -2145.6185 0 -2082.8305 9249.3667 + 140 775.50812 -2133.4646 0 -2082.341 10142.823 + 150 1125.8457 -2156.0617 0 -2081.843 8870.345 + 160 1018.4386 -2148.4075 0 -2081.2693 9115.9973 + 170 737.50683 -2129.4222 0 -2080.8037 10346.825 + 180 1036.3469 -2148.6694 0 -2080.3506 9509.4469 + 190 1113.8353 -2153.223 0 -2079.796 9219.9928 + 200 842.24484 -2134.831 0 -2079.3079 10216.312 + 210 1007.8174 -2145.3132 0 -2078.8751 9470.2249 + 220 1116.9621 -2151.9951 0 -2078.362 8937.5115 + 230 943.57747 -2140.0845 0 -2077.8814 9533.2436 + 240 1061.1989 -2147.3991 0 -2077.442 8640.1615 + 250 1134.9069 -2151.7846 0 -2076.9685 7470.5651 + 260 881.6017 -2134.6307 0 -2076.5131 7713.1567 + 270 917.87994 -2136.6081 0 -2076.099 7594.1233 + 280 1134.9564 -2150.4455 0 -2075.6262 6546.6833 + 290 1026.3167 -2142.8053 0 -2075.1477 6881.9407 + 300 944.83879 -2137.0091 0 -2074.7228 7014.1062 + 310 1058.5066 -2144.067 0 -2074.2874 6085.4293 + 320 1011.6355 -2140.517 0 -2073.8273 6565.6081 + 330 974.20237 -2137.6147 0 -2073.3927 7465.353 + 340 1105.68 -2145.8452 0 -2072.9558 7515.4765 + 350 1091.9445 -2144.4929 0 -2072.509 7872.4918 + 360 973.83376 -2136.2821 0 -2072.0844 8650.2472 + 370 1082.9596 -2143.0606 0 -2071.669 8621.5034 + 380 1157.9999 -2147.5627 0 -2071.2243 8323.5185 + 390 1108.8423 -2143.9032 0 -2070.8054 8241.0198 + 400 1065.7314 -2140.6582 0 -2070.4024 6976.958 + 410 1002.2167 -2136.0663 0 -2069.9975 5764.672 + 420 896.70733 -2128.7006 0 -2069.5873 5224.7671 + 430 903.86559 -2128.7572 0 -2069.1719 5337.8117 + 440 1060.6237 -2138.6552 0 -2068.736 6234.4218 + 450 1083.9965 -2139.7419 0 -2068.2819 8108.0862 + 460 1141.1208 -2143.0867 0 -2067.861 9475.8904 + 470 1257.9232 -2150.3837 0 -2067.458 10087.527 + 480 1169.9266 -2144.1903 0 -2067.0657 10366.868 + 490 1115.7569 -2140.2485 0 -2066.6948 9448.5003 + 500 1143.7038 -2141.7054 0 -2066.3094 7827.1534 + 510 1055.8427 -2135.5213 0 -2065.9174 7033.1104 + 520 941.16538 -2127.5613 0 -2065.5171 7416.3974 + 530 1103.3404 -2137.8517 0 -2065.1166 7301.607 + 540 1147.1319 -2140.3078 0 -2064.6858 7754.8935 + 550 1016.1879 -2131.2686 0 -2064.2788 8412.5199 + 560 1091.4809 -2135.8396 0 -2063.8863 7716.8956 + 570 1182.7873 -2141.4497 0 -2063.4772 7163.8969 + 580 1051.5808 -2132.3961 0 -2063.0731 7196.303 + 590 1043.7375 -2131.4941 0 -2062.6881 7280.7432 + 600 1170.3062 -2139.4358 0 -2062.286 7574.5836 + 610 1103.4314 -2134.6159 0 -2061.8748 8194.456 + 620 1103.1773 -2134.2113 0 -2061.4869 8410.2541 + 630 1196.2077 -2139.9546 0 -2061.0974 8474.1447 + 640 1119.2107 -2134.4813 0 -2060.7 9036.5989 + 650 1113.1088 -2133.6991 0 -2060.32 8809.5911 + 660 1205.3406 -2139.3942 0 -2059.9349 8141.5129 + 670 1111.0326 -2132.7853 0 -2059.543 8284.4085 + 680 1063.0327 -2129.2373 0 -2059.1593 8891.8307 + 690 1235.8831 -2140.2437 0 -2058.771 9010.6431 + 700 1225.935 -2139.1932 0 -2058.3763 9230.453 + 710 1113.4419 -2131.4084 0 -2058.0073 9276.0392 + 720 1152.2677 -2133.597 0 -2057.6364 8791.3027 + 730 1167.0774 -2134.1882 0 -2057.2514 8193.2118 + 740 1071.0034 -2127.4646 0 -2056.8612 8101.8808 + 750 1108.8092 -2129.5742 0 -2056.4786 7862.632 + 760 1150.6385 -2131.9322 0 -2056.0791 8066.8845 + 770 1115.3955 -2129.2101 0 -2055.6803 8509.7915 + 780 1184.9667 -2133.4095 0 -2055.2933 8566.8251 + 790 1244.4845 -2136.9458 0 -2054.906 8626.146 + 800 1202.8808 -2133.8303 0 -2054.5332 8927.3039 + 810 1189.7164 -2132.6005 0 -2054.1712 8941.0149 + 820 1164.7827 -2130.5904 0 -2053.8049 9044.9503 + 830 1079.9178 -2124.6084 0 -2053.4173 9155.878 + 840 1217.0755 -2133.2703 0 -2053.0374 8748.1395 + 850 1267.2263 -2136.1831 0 -2052.6442 8754.8485 + 860 1191.498 -2130.8229 0 -2052.2762 9491.0002 + 870 1211.11 -2131.7523 0 -2051.9127 9917.7381 + 880 1270.6196 -2135.3119 0 -2051.5493 9454.4342 + 890 1166.5689 -2128.0825 0 -2051.1792 8957.3007 + 900 1134.2985 -2125.5918 0 -2050.8159 8391.7209 + 910 1184.6595 -2128.5311 0 -2050.4352 7959.5096 + 920 1125.8523 -2124.2602 0 -2050.041 8291.6609 + 930 1163.6727 -2126.3701 0 -2049.6577 8555.4499 + 940 1239.9357 -2131.0045 0 -2049.2646 8671.6106 + 950 1238.5946 -2130.5373 0 -2048.8859 9148.5125 + 960 1229.0254 -2129.5397 0 -2048.5191 9546.0265 + 970 1235.3379 -2129.5934 0 -2048.1567 9202.8923 + 980 1204.7062 -2127.2045 0 -2047.7871 9147.2135 + 990 1237.2369 -2128.9751 0 -2047.4131 9133.9513 + 1000 1328.5448 -2134.6343 0 -2047.053 8722.3314 +Loop time of 3.66003 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 3.58037 (97.8237) +Neigh time (%) = 0.033457 (0.91412) +Comm time (%) = 0.0131898 (0.360374) +Outpt time (%) = 0.00144982 (0.0396124) +Other time (%) = 0.0315549 (0.862151) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13828 ave 13828 max 13828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13828 +Ave neighs/atom = 27.0607 +Neighbor list builds = 36 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +Memory usage per processor = 3.42595 Mbytes +Step Temp PotEng pe Press press + 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 + 1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497 + 1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816 +Loop time of 0.0633771 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 + 1010 1551.2855 -2117.9099 -2117.9099 12546.672 -12546.672 + 1020 1665.3166 -2108.8895 -2108.8895 13772.765 -13772.765 + 1030 1840.6061 -2111.5256 -2111.5256 15068.816 -15068.816 + 1040 1731.2115 -2106.9828 -2106.9828 14894.323 -14894.323 + 1050 1769.4879 -2104.9651 -2104.9651 15665.195 -15665.195 + 1060 1702.0572 -2098.4743 -2098.4743 16064.27 -16064.27 + 1070 1788.9413 -2097.721 -2097.721 16752.035 -16752.035 + 1080 1781.4124 -2096.4767 -2096.4767 15516.127 -15516.127 + 1090 1786.8296 -2095.597 -2095.597 14705.583 -14705.583 + 1100 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69 +Loop time of 0.389111 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1000 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69 + 1010 1718.1047 -2090.1016 -2090.1016 13410.786 -13410.786 + 1020 1761.8751 -2092.9213 -2092.9213 12872.48 -12872.48 + 1030 1691.0359 -2088.1898 -2088.1898 13435.931 -13435.931 + 1040 1645.4908 -2085.0808 -2085.0808 13867.035 -13867.035 + 1050 1776.5264 -2093.6204 -2093.6204 12668.091 -12668.091 + 1060 1747.6565 -2091.648 -2091.648 13353.363 -13353.363 + 1070 1660.8475 -2085.855 -2085.855 13428.695 -13428.695 + 1080 1694.828 -2087.9862 -2087.9862 13133.99 -13133.99 + 1090 1775.4253 -2093.212 -2093.212 12814.675 -12814.675 + 1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698 +Loop time of 0.402879 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698 + 1110 1671.8616 -2212.6382 -2212.6382 8032.5831 -8032.5831 + 1116 1671.8616 -2213.2762 -2213.2762 8092.734 -8092.734 +Loop time of 0.0687859 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1100 1671.8616 -2088.7287 -2088.7287 13195.311 -13195.311 + 1110 1714.6411 -2091.464 -2091.464 12527.512 -12527.512 + 1120 1667.9881 -2088.2828 -2088.2828 13012.364 -13012.364 + 1130 1651.2917 -2087.057 -2087.057 13310.41 -13310.41 + 1140 1695.339 -2089.8245 -2089.8245 12854.411 -12854.411 + 1150 1689.655 -2089.3232 -2089.3232 12904.135 -12904.135 + 1160 1683.1136 -2088.771 -2088.771 13693.677 -13693.677 + 1170 1711.9551 -2090.5471 -2090.5471 14211.326 -14211.326 + 1180 1759.7712 -2093.611 -2093.611 14127.767 -14127.767 + 1190 1709.3447 -2090.1929 -2090.1929 14806.283 -14806.283 + 1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721 +Loop time of 0.396506 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721 + 1210 1812.1996 -2212.76 -2212.76 9029.5726 -9029.5726 + 1217 1812.1996 -2213.3112 -2213.3112 9059.5958 -9059.5958 +Loop time of 0.0734172 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1200 1812.1996 -2093.1442 -2093.1442 14062.195 -14062.195 + 1210 1949.2068 -2102.223 -2102.223 13354.135 -13354.135 + 1220 1570.2386 -2077.2617 -2077.2617 14591.925 -14591.925 + 1230 1648.3453 -2082.3087 -2082.3087 13183.94 -13183.94 + 1240 1849.8195 -2095.4882 -2095.4882 10672.219 -10672.219 + 1250 1501.89 -2072.4466 -2072.4466 10774.304 -10774.304 + 1260 1510.5253 -2072.8115 -2072.8115 11444.738 -11444.738 + 1270 1877.2702 -2096.7798 -2096.7798 11044.592 -11044.592 + 1280 1700.6244 -2085.0169 -2085.0169 14019.144 -14019.144 + 1290 1703.9066 -2085.1262 -2085.1262 16626.683 -16626.683 + 1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05 +Loop time of 0.4012 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05 + 1310 2115.7452 -2212.785 -2212.785 11109.54 -11109.54 + 1317 2115.7452 -2213.3156 -2213.3156 11145.69 -11145.69 +Loop time of 0.078444 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05 + 1310 1838.8787 -2092.4652 -2092.4652 14684.936 -14684.936 + 1320 1787.7687 -2091.7011 -2091.7011 14553.105 -14553.105 + 1330 1843.2761 -2094.5936 -2094.5936 14190.824 -14190.824 + 1340 1744.4737 -2090.9418 -2090.9418 14371.085 -14371.085 + 1350 1831.2387 -2093.0039 -2093.0039 14782.936 -14782.936 + 1360 1842.259 -2095.8141 -2095.8141 14082.75 -14082.75 + 1370 1701.8859 -2089.335 -2089.335 13213.421 -13213.421 + 1380 1796.4924 -2089.0685 -2089.0685 13350.16 -13350.16 + 1390 1819.7284 -2090.3619 -2090.3619 13694.599 -13694.599 + 1400 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715 +Loop time of 0.404607 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1300 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715 + 1310 1779.1932 -2089.0059 -2089.0059 11332.896 -11332.896 + 1320 1710.0984 -2084.4257 -2084.4257 10540.708 -10540.708 + 1330 1658.7234 -2080.9541 -2080.9541 9974.4758 -9974.4758 + 1340 1663.5306 -2081.1229 -2081.1229 10808.934 -10808.934 + 1350 1735.6253 -2085.7168 -2085.7168 11319.547 -11319.547 + 1360 1726.7343 -2084.9955 -2084.9955 11615.836 -11615.836 + 1370 1704.0004 -2083.3705 -2083.3705 11503.878 -11503.878 + 1380 1746.5882 -2086.0546 -2086.0546 11192.62 -11192.62 + 1390 1798.2542 -2089.3634 -2089.3634 12189.133 -12189.133 + 1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302 +Loop time of 0.403747 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302 + 1410 1780.889 -2212.2935 -2212.2935 8752.9576 -8752.9576 + 1417 1780.889 -2213.2682 -2213.2682 8844.1547 -8844.1547 +Loop time of 0.071816 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302 + 1410 1763.8717 -2086.9948 -2086.9948 13065.537 -13065.537 + 1420 1826.7279 -2091.113 -2091.113 12557.3 -12557.3 + 1430 1753.0423 -2086.2366 -2086.2366 12628.789 -12628.789 + 1440 1716.9811 -2083.8104 -2083.8104 12041.614 -12041.614 + 1450 1774.6751 -2087.5422 -2087.5422 11290.522 -11290.522 + 1460 1722.7016 -2084.0322 -2084.0322 11875.785 -11875.785 + 1470 1694.016 -2082.043 -2082.043 12030.531 -12030.531 + 1480 1710.2403 -2082.9692 -2082.9692 12215.477 -12215.477 + 1490 1811.728 -2089.5327 -2089.5327 11865.161 -11865.161 + 1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121 +Loop time of 0.404025 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121 + 1510 1790.8776 -2212.5037 -2212.5037 8853.3168 -8853.3168 + 1519 1790.8776 -2213.3033 -2213.3033 8911.117 -8911.117 +Loop time of 0.087126 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1500 1790.8776 -2093.2259 -2093.2259 12243.893 -12243.893 + 1510 1696.1353 -2086.9252 -2086.9252 11733.266 -11733.266 + 1520 1684.9884 -2086.0777 -2086.0777 11832.58 -11832.58 + 1530 1752.9913 -2090.4153 -2090.4153 11677.906 -11677.906 + 1540 1736.3514 -2089.1924 -2089.1924 10345.901 -10345.901 + 1550 1619.9489 -2081.3762 -2081.3762 10289.047 -10289.047 + 1560 1645.5236 -2082.8518 -2082.8518 9976.2929 -9976.2929 + 1570 1732.1448 -2088.3314 -2088.3314 9436.1194 -9436.1194 + 1580 1658.8984 -2083.2783 -2083.2783 10707.107 -10707.107 + 1590 1696.2313 -2085.523 -2085.523 11934.184 -11934.184 + 1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75 +Loop time of 0.400537 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75 + 1610 1759.0568 -2212.1107 -2212.1107 8645.8852 -8645.8852 + 1620 1759.0568 -2213.2686 -2213.2686 8690.0731 -8690.0731 +Loop time of 0.0888629 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75 + 1610 1832.6949 -2084.4961 -2084.4961 15037.527 -15037.527 + 1620 1758.2986 -2081.6797 -2081.6797 14034.624 -14034.624 + 1630 1836.884 -2084.0847 -2084.0847 13882.914 -13882.914 + 1640 1717.177 -2078.5924 -2078.5924 14891.055 -14891.055 + 1650 1815.9129 -2079.6003 -2079.6003 14957.581 -14957.581 + 1660 1856.8861 -2083.35 -2083.35 14873.271 -14873.271 + 1670 1869.73 -2087.98 -2087.98 14181.272 -14181.272 + 1680 1762.892 -2085.5617 -2085.5617 13314.825 -13314.825 + 1690 1751.8969 -2082.3664 -2082.3664 14373.972 -14373.972 + 1700 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812 +Loop time of 0.408175 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1600 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812 + 1610 1816.5531 -2083.4118 -2083.4118 13070.692 -13070.692 + 1620 1770.7934 -2080.3843 -2080.3843 12933.718 -12933.718 + 1630 1787.1107 -2081.4342 -2081.4342 12996.65 -12996.65 + 1640 1817.9861 -2083.4521 -2083.4521 13224.165 -13224.165 + 1650 1768.8444 -2080.1886 -2080.1886 14027.694 -14027.694 + 1660 1846.802 -2085.3191 -2085.3191 13054.104 -13054.104 + 1670 1818.5801 -2083.4824 -2083.4824 12761.367 -12761.367 + 1680 1747.3118 -2078.8008 -2078.8008 12743.745 -12743.745 + 1690 1799.42 -2082.2212 -2082.2212 12733.565 -12733.565 + 1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945 +Loop time of 0.405981 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945 + 1710 1829.0663 -2212.6518 -2212.6518 9107.8041 -9107.8041 + 1717 1829.0663 -2213.3036 -2213.3036 9175.3 -9175.3 +Loop time of 0.0729899 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945 + 1710 1779.5524 -2080.8994 -2080.8994 14128.185 -14128.185 + 1720 1827.7823 -2084.0764 -2084.0764 14610.742 -14610.742 + 1730 1888.0371 -2088.0924 -2088.0924 14596.967 -14596.967 + 1740 1796.6692 -2082.1525 -2082.1525 15178.036 -15178.036 + 1750 1822.4967 -2083.9417 -2083.9417 13945.827 -13945.827 + 1760 1829.4949 -2084.4776 -2084.4776 12874.04 -12874.04 + 1770 1814.8754 -2083.6 -2083.6 12614.285 -12614.285 + 1780 1765.9084 -2080.4333 -2080.4333 13078.099 -13078.099 + 1790 1789.7561 -2082.0285 -2082.0285 14554.229 -14554.229 + 1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939 +Loop time of 0.403329 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939 + 1810 1829.1775 -2212.3837 -2212.3837 9102.0595 -9102.0595 + 1819 1829.1775 -2213.3066 -2213.3066 9177.2688 -9177.2688 +Loop time of 0.081887 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939 + 1810 1777.6043 -2081.256 -2081.256 12463.518 -12463.518 + 1820 1752.5175 -2079.5914 -2079.5914 12261.057 -12261.057 + 1830 1822.6684 -2084.1824 -2084.1824 12800.802 -12800.802 + 1840 1818.7615 -2083.9013 -2083.9013 14246.534 -14246.534 + 1850 1819.5415 -2083.9648 -2083.9648 14737.968 -14737.968 + 1860 1846.0354 -2085.7448 -2085.7448 13876.282 -13876.282 + 1870 1836.188 -2085.1821 -2085.1821 13451.13 -13451.13 + 1880 1740.2796 -2078.9273 -2078.9273 13479.681 -13479.681 + 1890 1822.1093 -2084.357 -2084.357 12947.829 -12947.829 + 1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582 +Loop time of 0.403207 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582 + 1910 1839.3254 -2212.5066 -2212.5066 9226.4443 -9226.4443 + 1920 1839.3254 -2213.3139 -2213.3139 9246.9668 -9246.9668 +Loop time of 0.0949988 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582 + 1910 1760.5454 -2080.3881 -2080.3881 13962.901 -13962.901 + 1920 1766.8442 -2080.8185 -2080.8185 13558.424 -13558.424 + 1930 1812.0377 -2083.78 -2083.78 14118.942 -14118.942 + 1940 1782.0631 -2081.7843 -2081.7843 14045.251 -14045.251 + 1950 1795.5227 -2082.6404 -2082.6404 13504.019 -13504.019 + 1960 1851.5714 -2086.3229 -2086.3229 12292.182 -12292.182 + 1970 1769.9723 -2080.9597 -2080.9597 12751.544 -12751.544 + 1980 1751.4323 -2079.7264 -2079.7264 13959.012 -13959.012 + 1990 1852.2652 -2086.3356 -2086.3356 14510.278 -14510.278 + 2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833 +Loop time of 0.405777 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833 + 2010 1848.057 -2212.5692 -2212.5692 9241.8134 -9241.8134 + 2020 1848.057 -2213.3181 -2213.3181 9311.1322 -9311.1322 +Loop time of 0.09516 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2000 1848.057 -2082.3657 -2082.3657 14182.615 -14182.615 + 2010 1850.2978 -2082.5939 -2082.5939 13998.468 -13998.468 + 2020 1821.926 -2080.85 -2080.85 14517.059 -14517.059 + 2030 1861.0699 -2083.5936 -2083.5936 13976.878 -13976.878 + 2040 1856.7795 -2083.5295 -2083.5295 13644.33 -13644.33 + 2050 1777.6702 -2078.5657 -2078.5657 13475.682 -13475.682 + 2060 1744.0264 -2076.5487 -2076.5487 12488.433 -12488.433 + 2070 1794.1616 -2079.9962 -2079.9962 11607.652 -11607.652 + 2080 1806.1957 -2080.8953 -2080.8953 11574.441 -11574.441 + 2090 1849.1478 -2083.8567 -2083.8567 12488.614 -12488.614 + 2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871 +Loop time of 0.405069 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871 + 2110 1840.3571 -2212.0031 -2212.0031 9154.4944 -9154.4944 + 2118 1840.3571 -2213.2497 -2213.2497 9248.4884 -9248.4884 +Loop time of 0.078826 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871 + 2110 1826.6272 -2086.1289 -2086.1289 12675.078 -12675.078 + 2120 1674.4237 -2078.0255 -2078.0255 12593.454 -12593.454 + 2130 1839.9408 -2080.8007 -2080.8007 12862.402 -12862.402 + 2140 1789.9998 -2080.299 -2080.299 12522.261 -12522.261 + 2150 1839.1192 -2083.0369 -2083.0369 12821.222 -12821.222 + 2160 1783.041 -2082.1095 -2082.1095 12081.232 -12081.232 + 2170 1737.2092 -2078.1363 -2078.1363 12590.937 -12590.937 + 2180 1831.5754 -2080.3657 -2080.3657 13537.672 -13537.672 + 2190 1854.2487 -2084.1235 -2084.1235 12138.181 -12138.181 + 2200 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249 +Loop time of 0.402123 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2100 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249 + 2110 1726.6282 -2079.6804 -2079.6804 10594.068 -10594.068 + 2120 1706.0828 -2078.4323 -2078.4323 10571.222 -10571.222 + 2130 1712 -2078.8043 -2078.8043 12055.244 -12055.244 + 2140 1814.289 -2085.4462 -2085.4462 12748.584 -12748.584 + 2150 1826.1281 -2086.0903 -2086.0903 13181.061 -13181.061 + 2160 1814.9836 -2085.2506 -2085.2506 13783.944 -13783.944 + 2170 1838.2797 -2086.6927 -2086.6927 13724.207 -13724.207 + 2180 1854.5521 -2087.7198 -2087.7198 13265.04 -13265.04 + 2190 1772.8999 -2082.3241 -2082.3241 12440.79 -12440.79 + 2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654 +Loop time of 0.404124 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654 + 2210 1827.1037 -2212.2645 -2212.2645 9082.4653 -9082.4653 + 2218 1827.1037 -2213.2791 -2213.2791 9158.6844 -9158.6844 +Loop time of 0.0797448 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654 + 2210 1768.0961 -2082.0127 -2082.0127 10274.787 -10274.787 + 2220 1686.212 -2076.5726 -2076.5726 10340.001 -10340.001 + 2230 1721.4951 -2078.7205 -2078.7205 10357.036 -10357.036 + 2240 1774.2678 -2081.8701 -2081.8701 10634.515 -10634.515 + 2250 1759.3916 -2080.4241 -2080.4241 11863.998 -11863.998 + 2260 1811.09 -2083.2363 -2083.2363 12564.393 -12564.393 + 2270 1828.2714 -2083.6276 -2083.6276 13553.941 -13553.941 + 2280 1803.2934 -2081.1174 -2081.1174 13315.78 -13315.78 + 2290 1924.5845 -2088.1078 -2088.1078 13081.487 -13081.487 + 2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014 +Loop time of 0.40755 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014 + 2310 1971.1015 -2212.5647 -2212.5647 10080.999 -10080.999 + 2316 1971.1015 -2213.2583 -2213.2583 10146.497 -10146.497 +Loop time of 0.0698569 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014 + 2310 1815.8108 -2078.8517 -2078.8517 13395.532 -13395.532 + 2320 1846.9778 -2079.9003 -2079.9003 12127.422 -12127.422 + 2330 1831.6993 -2077.7815 -2077.7815 11343.937 -11343.937 + 2340 1696.0458 -2067.6926 -2067.6926 11656.574 -11656.574 + 2350 1862.3559 -2077.3762 -2077.3762 13186.727 -13186.727 + 2360 1971.5479 -2083.1838 -2083.1838 14307.873 -14307.873 + 2370 1884.8486 -2076.2898 -2076.2898 15429.356 -15429.356 + 2380 1871.0418 -2074.4063 -2074.4063 15285.758 -15285.758 + 2390 1960.7663 -2079.4883 -2079.4883 14090.294 -14090.294 + 2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14 +Loop time of 0.406558 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14 + 2410 1964.1471 -2212.1166 -2212.1166 10039.236 -10039.236 + 2419 1964.1471 -2213.3133 -2213.3133 10105.106 -10105.106 +Loop time of 0.0844181 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14 + 2410 1909.3798 -2075.1352 -2075.1352 13791.102 -13791.102 + 2420 1831.2853 -2069.8037 -2069.8037 12674.837 -12674.837 + 2430 1794.4447 -2067.2454 -2067.2454 12451.531 -12451.531 + 2440 1898.8492 -2074.027 -2074.027 11472.436 -11472.436 + 2450 1928.0971 -2075.9725 -2075.9725 11073.869 -11073.869 + 2460 1849.4431 -2070.9509 -2070.9509 12482.646 -12482.646 + 2470 1869.171 -2072.508 -2072.508 13374.914 -13374.914 + 2480 1936.5659 -2077.3349 -2077.3349 13422.971 -13422.971 + 2490 1874.4412 -2073.7744 -2073.7744 13080.429 -13080.429 + 2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135 +Loop time of 0.407417 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135 + 2510 1878.5245 -2212.4007 -2212.4007 9458.468 -9458.468 + 2520 1878.5245 -2213.2968 -2213.2968 9515.2977 -9515.2977 +Loop time of 0.092623 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135 + 2510 1908.1964 -2077.4687 -2077.4687 13171.138 -13171.138 + 2520 1891.8983 -2077.3703 -2077.3703 13025.79 -13025.79 + 2530 1805.9287 -2072.732 -2072.732 13052.754 -13052.754 + 2540 1907.4432 -2080.513 -2080.513 13350.903 -13350.903 + 2550 1903.3638 -2081.4497 -2081.4497 14026.866 -14026.866 + 2560 1866.7871 -2080.2682 -2080.2682 14324.539 -14324.539 + 2570 1912.2862 -2084.5412 -2084.5412 13517.093 -13517.093 + 2580 1823.4886 -2079.8938 -2079.8938 12939.26 -12939.26 + 2590 1820.8017 -2080.7976 -2080.7976 12196.4 -12196.4 + 2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615 +Loop time of 0.405637 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615 + 2610 1815.0263 -2212.4191 -2212.4191 9003.0001 -9003.0001 + 2618 1815.0263 -2213.3107 -2213.3107 9082.241 -9082.241 +Loop time of 0.077327 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615 + 2610 1812.4752 -2081.983 -2081.983 12506.037 -12506.037 + 2620 1770.8161 -2079.8971 -2079.8971 11817.623 -11817.623 + 2630 1769.7196 -2080.3474 -2080.3474 11656.495 -11656.495 + 2640 1747.6517 -2079.2761 -2079.2761 11550.567 -11550.567 + 2650 1788.0883 -2082.2101 -2082.2101 12481.989 -12481.989 + 2660 1877.5668 -2088.3511 -2088.3511 12884.557 -12884.557 + 2670 1804.514 -2083.8007 -2083.8007 14070.41 -14070.41 + 2680 1743.9276 -2080.0262 -2080.0262 14023.892 -14023.892 + 2690 1830.389 -2085.8927 -2085.8927 12300.015 -12300.015 + 2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005 +Loop time of 0.406434 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005 + 2710 1798.3387 -2212.3073 -2212.3073 8884.0648 -8884.0648 + 2717 1798.3387 -2213.1852 -2213.1852 8951.458 -8951.458 +Loop time of 0.0712769 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005 + 2710 1754.9853 -2081.1966 -2081.1966 10895.748 -10895.748 + 2720 1813.5858 -2085.1493 -2085.1493 10494.083 -10494.083 + 2730 1730.9126 -2079.7565 -2079.7565 12007.393 -12007.393 + 2740 1678.3321 -2076.26 -2076.26 12103.273 -12103.273 + 2750 1792.3155 -2083.6408 -2083.6408 10910.021 -10910.021 + 2760 1793.3457 -2083.5335 -2083.5335 11112.58 -11112.58 + 2770 1783.3647 -2082.7064 -2082.7064 12414.624 -12414.624 + 2780 1890.7919 -2089.6318 -2089.6318 13035.881 -13035.881 + 2790 1958.4314 -2094.0529 -2094.0529 12945.513 -12945.513 + 2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205 +Loop time of 0.400116 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205 + 2810 1846.9748 -2212.2819 -2212.2819 9255.2037 -9255.2037 + 2817 1846.9748 -2213.302 -2213.302 9297.9895 -9297.9895 +Loop time of 0.0710561 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205 + 2810 1737.7653 -2079.8369 -2079.8369 12161.013 -12161.013 + 2820 1778.661 -2082.6812 -2082.6812 10884.363 -10884.363 + 2830 1680.2922 -2076.2683 -2076.2683 10893.477 -10893.477 + 2840 1628.6318 -2072.7953 -2072.7953 11286.163 -11286.163 + 2850 1756.1404 -2080.9591 -2080.9591 10566.828 -10566.828 + 2860 1813.0088 -2084.3621 -2084.3621 10908.878 -10908.878 + 2870 1799.712 -2083.1352 -2083.1352 11877.702 -11877.702 + 2880 1847.7942 -2085.9613 -2085.9613 13148.415 -13148.415 + 2890 1866.4591 -2086.8865 -2086.8865 14310.701 -14310.701 + 2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615 +Loop time of 0.40762 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615 + 2910 1835.8467 -2212.3349 -2212.3349 9142.28 -9142.28 + 2919 1835.8467 -2213.309 -2213.309 9226.5413 -9226.5413 +Loop time of 0.085897 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2900 1835.8467 -2077.8568 -2077.8568 12512.22 -12512.22 + 2910 1886.9145 -2081.0447 -2081.0447 11832.188 -11832.188 + 2920 1874.5079 -2080.147 -2080.147 10664.366 -10664.366 + 2930 1771.5828 -2073.3548 -2073.3548 11388.497 -11388.497 + 2940 1796.0834 -2074.9646 -2074.9646 10567.4 -10567.4 + 2950 1852.9035 -2078.6967 -2078.6967 10363.875 -10363.875 + 2960 1825.1574 -2076.9107 -2076.9107 9902.11 -9902.11 + 2970 1761.9936 -2072.8115 -2072.8115 9815.4957 -9815.4957 + 2980 1845.6888 -2078.3982 -2078.3982 9938.8976 -9938.8976 + 2990 1856.6545 -2079.2407 -2079.2407 11818.597 -11818.597 + 3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559 +Loop time of 0.407106 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559 + 3020 1824.1742 -2213.3189 -2213.3189 9143.6395 -9143.6395 +Loop time of 0.0934651 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559 +Loop time of 11.7175 on 1 procs for 20 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.60402 (13.6891) + Dynamics time (%) = 8.08482 (68.9981) + Quench time (%) = 1.61798 (13.8083) + Other time (%) = 0.252288 (2.15309) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13366 ave 13366 max 13366 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13366 +Ave neighs/atom = 26.1566 +Neighbor list builds = 97 +Dangerous builds = 0 diff -Naur lammps-30Oct09/examples/prd/log.prd.3.7Jul09.linux.4 lammps-31Oct09/examples/prd/log.prd.3.7Jul09.linux.4 --- lammps-30Oct09/examples/prd/log.prd.3.7Jul09.linux.4 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/examples/prd/log.prd.3.7Jul09.linux.4 2009-10-30 12:26:00.000000000 -0600 @@ -0,0 +1,708 @@ +LAMMPS (7 Jul 2009) +Processor partition = 3 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +units metal + +atom_style atomic +atom_modify map array +boundary p p p + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt $t $t 0.1 +fix 1 all nvt 1800 $t 0.1 +fix 1 all nvt 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 +Memory usage per processor = 1.70934 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09913 -2131.1531 0 -2092.2521 12113.963 + 30 1033.0127 -2159.2522 0 -2091.1533 6860.4302 + 40 724.79391 -2137.2804 0 -2089.5001 5999.6994 + 50 489.56136 -2120.8066 0 -2088.5334 6402.8763 + 60 958.83906 -2150.7435 0 -2087.5342 5673.9885 + 70 902.28624 -2145.9249 0 -2086.4438 8155.0307 + 80 786.74302 -2137.6131 0 -2085.7489 11166.118 + 90 1220.4944 -2165.5516 0 -2085.0934 11051.812 + 100 1049.0581 -2153.5727 0 -2084.4159 11655.019 + 110 812.76883 -2137.4955 0 -2083.9156 11493.155 + 120 1077.5134 -2154.4444 0 -2083.4118 9262.416 + 130 952.44911 -2145.6185 0 -2082.8305 9249.3667 + 140 775.50812 -2133.4646 0 -2082.341 10142.823 + 150 1125.8457 -2156.0617 0 -2081.843 8870.345 + 160 1018.4386 -2148.4075 0 -2081.2693 9115.9973 + 170 737.50683 -2129.4222 0 -2080.8037 10346.825 + 180 1036.3469 -2148.6694 0 -2080.3506 9509.4469 + 190 1113.8353 -2153.223 0 -2079.796 9219.9928 + 200 842.24484 -2134.831 0 -2079.3079 10216.312 + 210 1007.8174 -2145.3132 0 -2078.8751 9470.2249 + 220 1116.9621 -2151.9951 0 -2078.362 8937.5115 + 230 943.57747 -2140.0845 0 -2077.8814 9533.2436 + 240 1061.1989 -2147.3991 0 -2077.442 8640.1615 + 250 1134.9069 -2151.7846 0 -2076.9685 7470.5651 + 260 881.6017 -2134.6307 0 -2076.5131 7713.1567 + 270 917.87994 -2136.6081 0 -2076.099 7594.1233 + 280 1134.9564 -2150.4455 0 -2075.6262 6546.6833 + 290 1026.3167 -2142.8053 0 -2075.1477 6881.9407 + 300 944.83879 -2137.0091 0 -2074.7228 7014.1062 + 310 1058.5066 -2144.067 0 -2074.2874 6085.4293 + 320 1011.6355 -2140.517 0 -2073.8273 6565.6081 + 330 974.20237 -2137.6147 0 -2073.3927 7465.353 + 340 1105.68 -2145.8452 0 -2072.9558 7515.4765 + 350 1091.9445 -2144.4929 0 -2072.509 7872.4918 + 360 973.83376 -2136.2821 0 -2072.0844 8650.2472 + 370 1082.9596 -2143.0606 0 -2071.669 8621.5034 + 380 1157.9999 -2147.5627 0 -2071.2243 8323.5185 + 390 1108.8423 -2143.9032 0 -2070.8054 8241.0198 + 400 1065.7314 -2140.6582 0 -2070.4024 6976.958 + 410 1002.2167 -2136.0663 0 -2069.9975 5764.672 + 420 896.70733 -2128.7006 0 -2069.5873 5224.7671 + 430 903.86559 -2128.7572 0 -2069.1719 5337.8117 + 440 1060.6237 -2138.6552 0 -2068.736 6234.4218 + 450 1083.9965 -2139.7419 0 -2068.2819 8108.0862 + 460 1141.1208 -2143.0867 0 -2067.861 9475.8904 + 470 1257.9232 -2150.3837 0 -2067.458 10087.527 + 480 1169.9266 -2144.1903 0 -2067.0657 10366.868 + 490 1115.7569 -2140.2485 0 -2066.6948 9448.5003 + 500 1143.7038 -2141.7054 0 -2066.3094 7827.1534 + 510 1055.8427 -2135.5213 0 -2065.9174 7033.1104 + 520 941.16538 -2127.5613 0 -2065.5171 7416.3974 + 530 1103.3404 -2137.8517 0 -2065.1166 7301.607 + 540 1147.1319 -2140.3078 0 -2064.6858 7754.8935 + 550 1016.1879 -2131.2686 0 -2064.2788 8412.5199 + 560 1091.4809 -2135.8396 0 -2063.8863 7716.8956 + 570 1182.7873 -2141.4497 0 -2063.4772 7163.8969 + 580 1051.5808 -2132.3961 0 -2063.0731 7196.303 + 590 1043.7375 -2131.4941 0 -2062.6881 7280.7432 + 600 1170.3062 -2139.4358 0 -2062.286 7574.5836 + 610 1103.4314 -2134.6159 0 -2061.8748 8194.456 + 620 1103.1773 -2134.2113 0 -2061.4869 8410.2541 + 630 1196.2077 -2139.9546 0 -2061.0974 8474.1447 + 640 1119.2107 -2134.4813 0 -2060.7 9036.5989 + 650 1113.1088 -2133.6991 0 -2060.32 8809.5911 + 660 1205.3406 -2139.3942 0 -2059.9349 8141.5129 + 670 1111.0326 -2132.7853 0 -2059.543 8284.4085 + 680 1063.0327 -2129.2373 0 -2059.1593 8891.8307 + 690 1235.8831 -2140.2437 0 -2058.771 9010.6431 + 700 1225.935 -2139.1932 0 -2058.3763 9230.453 + 710 1113.4419 -2131.4084 0 -2058.0073 9276.0392 + 720 1152.2677 -2133.597 0 -2057.6364 8791.3027 + 730 1167.0774 -2134.1882 0 -2057.2514 8193.2118 + 740 1071.0034 -2127.4646 0 -2056.8612 8101.8808 + 750 1108.8092 -2129.5742 0 -2056.4786 7862.632 + 760 1150.6385 -2131.9322 0 -2056.0791 8066.8845 + 770 1115.3955 -2129.2101 0 -2055.6803 8509.7915 + 780 1184.9667 -2133.4095 0 -2055.2933 8566.8251 + 790 1244.4845 -2136.9458 0 -2054.906 8626.146 + 800 1202.8808 -2133.8303 0 -2054.5332 8927.3039 + 810 1189.7164 -2132.6005 0 -2054.1712 8941.0149 + 820 1164.7827 -2130.5904 0 -2053.8049 9044.9503 + 830 1079.9178 -2124.6084 0 -2053.4173 9155.878 + 840 1217.0755 -2133.2703 0 -2053.0374 8748.1395 + 850 1267.2263 -2136.1831 0 -2052.6442 8754.8485 + 860 1191.498 -2130.8229 0 -2052.2762 9491.0002 + 870 1211.11 -2131.7523 0 -2051.9127 9917.7381 + 880 1270.6196 -2135.3119 0 -2051.5493 9454.4342 + 890 1166.5689 -2128.0825 0 -2051.1792 8957.3007 + 900 1134.2985 -2125.5918 0 -2050.8159 8391.7209 + 910 1184.6595 -2128.5311 0 -2050.4352 7959.5096 + 920 1125.8523 -2124.2602 0 -2050.041 8291.6609 + 930 1163.6727 -2126.3701 0 -2049.6577 8555.4499 + 940 1239.9357 -2131.0045 0 -2049.2646 8671.6106 + 950 1238.5946 -2130.5373 0 -2048.8859 9148.5125 + 960 1229.0254 -2129.5397 0 -2048.5191 9546.0265 + 970 1235.3379 -2129.5934 0 -2048.1567 9202.8923 + 980 1204.7062 -2127.2045 0 -2047.7871 9147.2135 + 990 1237.2369 -2128.9751 0 -2047.4131 9133.9513 + 1000 1328.5448 -2134.6343 0 -2047.053 8722.3314 +Loop time of 3.67997 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 3.60001 (97.8271) +Neigh time (%) = 0.0336413 (0.914174) +Comm time (%) = 0.013258 (0.360274) +Outpt time (%) = 0.00143361 (0.0389571) +Other time (%) = 0.0316286 (0.85948) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13828 ave 13828 max 13828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13828 +Ave neighs/atom = 27.0607 +Neighbor list builds = 36 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.835 +dump events all custom 1 dump.prd id type x y z +dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +Memory usage per processor = 3.42595 Mbytes +Step Temp PotEng pe Press press + 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 + 1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497 + 1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816 +Loop time of 0.063709 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314 + 1010 1499.6221 -2114.4994 -2114.4994 11847.238 -11847.238 + 1020 1731.2889 -2109.814 -2109.814 14047.511 -14047.511 + 1030 1687.1805 -2102.3052 -2102.3052 14377.844 -14377.844 + 1040 1779.2269 -2100.8923 -2100.8923 15383.316 -15383.316 + 1050 1826.5298 -2102.6437 -2102.6437 14692.388 -14692.388 + 1060 1666.8644 -2093.833 -2093.833 14787.777 -14787.777 + 1070 1878.1872 -2098.9802 -2098.9802 14448.183 -14448.183 + 1080 1711.6675 -2093.1526 -2093.1526 13132.002 -13132.002 + 1090 1724.4656 -2088.128 -2088.128 14243.603 -14243.603 + 1100 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673 +Loop time of 0.393968 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1000 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673 + 1010 1773.3573 -2086.323 -2086.323 14079.707 -14079.707 + 1020 1764.9245 -2085.746 -2085.746 13343.423 -13343.423 + 1030 1745.6578 -2084.4377 -2084.4377 12635.357 -12635.357 + 1040 1758.2503 -2085.2202 -2085.2202 12674.763 -12674.763 + 1050 1791.3395 -2087.3699 -2087.3699 13002.436 -13002.436 + 1060 1730.5453 -2083.3288 -2083.3288 13845.476 -13845.476 + 1070 1704.4622 -2081.5429 -2081.5429 14002.883 -14002.883 + 1080 1798.9555 -2087.7172 -2087.7172 13915.079 -13915.079 + 1090 1745.4459 -2084.1359 -2084.1359 13142.863 -13142.863 + 1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67 +Loop time of 0.406005 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67 + 1110 1772.87 -2212.5359 -2212.5359 8729.3741 -8729.3741 + 1118 1772.87 -2213.3091 -2213.3091 8789.7642 -8789.7642 +Loop time of 0.077317 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1100 1772.87 -2088.7287 -2088.7287 13889.043 -13889.043 + 1110 1780.1307 -2089.1698 -2089.1698 13245.331 -13245.331 + 1120 1734.5745 -2086.1332 -2086.1332 13176.341 -13176.341 + 1130 1674.4068 -2082.0949 -2082.0949 13478.08 -13478.08 + 1140 1711.1131 -2084.4194 -2084.4194 13077.228 -13077.228 + 1150 1729.3874 -2085.5222 -2085.5222 13263.278 -13263.278 + 1160 1752.516 -2086.966 -2086.966 12750.544 -12750.544 + 1170 1729.6538 -2085.3859 -2085.3859 12970.953 -12970.953 + 1180 1759.4339 -2087.2844 -2087.2844 13740.387 -13740.387 + 1190 1776.2312 -2088.331 -2088.331 14406.696 -14406.696 + 1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442 +Loop time of 0.404454 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442 + 1210 1860.3964 -2212.8393 -2212.8393 9337.5549 -9337.5549 + 1216 1860.3964 -2213.2983 -2213.2983 9394.4144 -9394.4144 +Loop time of 0.0676248 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1200 1860.3964 -2093.1442 -2093.1442 14393.214 -14393.214 + 1210 1973.9334 -2100.7254 -2100.7254 13462.348 -13462.348 + 1220 1631.9809 -2078.2551 -2078.2551 14121.336 -14121.336 + 1230 1662.1133 -2080.1803 -2080.1803 12574.492 -12574.492 + 1240 1848.8221 -2092.4144 -2092.4144 10661.023 -10661.023 + 1250 1544.462 -2072.2681 -2072.2681 10947.06 -10947.06 + 1260 1490.3935 -2068.5132 -2068.5132 11939.271 -11939.271 + 1270 1858.5807 -2092.5772 -2092.5772 11167.616 -11167.616 + 1280 1767.0724 -2086.4295 -2086.4295 13260.19 -13260.19 + 1290 1755.0389 -2085.5615 -2085.5615 16402.48 -16402.48 + 1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73 +Loop time of 0.403351 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73 + 1310 2129.6414 -2212.7101 -2212.7101 11194.01 -11194.01 + 1317 2129.6414 -2213.305 -2213.305 11240.157 -11240.157 +Loop time of 0.0760112 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73 + 1310 1817.2499 -2090.9176 -2090.9176 14900.586 -14900.586 + 1320 1721.2952 -2085.737 -2085.737 14679.983 -14679.983 + 1330 1779.9898 -2084.3924 -2084.3924 14712.198 -14712.198 + 1340 1908.1049 -2091.529 -2091.529 13956.09 -13956.09 + 1350 1800.0959 -2091.5692 -2091.5692 12602.87 -12602.87 + 1360 1812.0172 -2092.3853 -2092.3853 12668.004 -12668.004 + 1370 1826.945 -2094.1881 -2094.1881 12389.357 -12389.357 + 1380 1813.2581 -2095.1008 -2095.1008 12805.907 -12805.907 + 1390 1719.6553 -2089.7931 -2089.7931 12628.925 -12628.925 + 1400 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107 +Loop time of 0.399929 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1300 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107 + 1310 1768.9368 -2087.7248 -2087.7248 13502.515 -13502.515 + 1320 1732.5066 -2085.2922 -2085.2922 13647.102 -13647.102 + 1330 1761.0893 -2087.113 -2087.113 13104.228 -13104.228 + 1340 1792.3814 -2089.1266 -2089.1266 12335.926 -12335.926 + 1350 1718.2213 -2084.1853 -2084.1853 12603.366 -12603.366 + 1360 1716.1641 -2083.9664 -2083.9664 13024.698 -13024.698 + 1370 1790.1741 -2088.7589 -2088.7589 13559.462 -13559.462 + 1380 1733.518 -2084.9451 -2084.9451 13273.231 -13273.231 + 1390 1739.5222 -2085.266 -2085.266 12668.718 -12668.718 + 1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008 +Loop time of 0.402792 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008 + 1410 1756.0634 -2212.217 -2212.217 8596.9155 -8596.9155 + 1417 1756.0634 -2213.2725 -2213.2725 8670.1687 -8670.1687 +Loop time of 0.072257 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008 + 1410 1770.0026 -2087.1134 -2087.1134 12811.673 -12811.673 + 1420 1739.1805 -2085.0082 -2085.0082 12887.397 -12887.397 + 1430 1761.8825 -2086.4374 -2086.4374 12156.593 -12156.593 + 1440 1711.7775 -2083.0445 -2083.0445 11788.081 -11788.081 + 1450 1726.1971 -2083.8885 -2083.8885 11623.408 -11623.408 + 1460 1787.9641 -2087.856 -2087.856 11912.488 -11912.488 + 1470 1769.4005 -2086.5519 -2086.5519 13169.922 -13169.922 + 1480 1770.5177 -2086.57 -2086.57 14709.129 -14709.129 + 1490 1799.9517 -2088.4519 -2088.4519 15114.416 -15114.416 + 1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374 +Loop time of 0.40176 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374 + 1510 1866.364 -2212.6024 -2212.6024 9373.0114 -9373.0114 + 1517 1866.364 -2213.2829 -2213.2829 9429.8561 -9429.8561 +Loop time of 0.0775001 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1500 1866.364 -2093.2259 -2093.2259 12762.339 -12762.339 + 1510 1761.8834 -2086.3658 -2086.3658 12864.933 -12864.933 + 1520 1681.0291 -2081.0099 -2081.0099 12019.168 -12019.168 + 1530 1734.1597 -2084.4149 -2084.4149 11057.183 -11057.183 + 1540 1717.4478 -2083.1923 -2083.1923 11624.066 -11624.066 + 1550 1654.3819 -2078.8826 -2078.8826 11768.626 -11768.626 + 1560 1724.1861 -2083.303 -2083.303 11431.834 -11431.834 + 1570 1781.7452 -2086.9147 -2086.9147 12014.781 -12014.781 + 1580 1868.2535 -2092.5247 -2092.5247 12886.362 -12886.362 + 1590 1817.7427 -2089.1832 -2089.1832 13906.856 -13906.856 + 1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236 +Loop time of 0.401586 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236 + 1610 1756.8633 -2211.929 -2211.929 8556.6344 -8556.6344 + 1619 1756.8633 -2213.3211 -2213.3211 8682.7096 -8682.7096 +Loop time of 0.0789499 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236 + 1610 1888.4854 -2088.5555 -2088.5555 13069.605 -13069.605 + 1620 1692.2481 -2081.4542 -2081.4542 13193.419 -13193.419 + 1630 1879.868 -2086.7193 -2086.7193 13355.127 -13355.127 + 1640 1826.467 -2088.5033 -2088.5033 12911.633 -12911.633 + 1650 1817.6334 -2089.7214 -2089.7214 12800.61 -12800.61 + 1660 1739.3346 -2085.74 -2085.74 13688.676 -13688.676 + 1670 1831.5946 -2087.8284 -2087.8284 13403.812 -13403.812 + 1680 1799.6678 -2087.8208 -2087.8208 12958.81 -12958.81 + 1690 1720.2712 -2082.5441 -2082.5441 13225.66 -13225.66 + 1700 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957 +Loop time of 0.404674 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1600 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957 + 1610 1814.268 -2083.4268 -2083.4268 13334.882 -13334.882 + 1620 1783.7385 -2081.407 -2081.407 12726.614 -12726.614 + 1630 1752.0094 -2079.2878 -2079.2878 13287.885 -13287.885 + 1640 1825.112 -2084.0671 -2084.0671 13749.438 -13749.438 + 1650 1852.8974 -2085.8858 -2085.8858 14152.354 -14152.354 + 1660 1858.6193 -2086.3184 -2086.3184 14106.042 -14106.042 + 1670 1819.0271 -2083.789 -2083.789 14725.75 -14725.75 + 1680 1827.1761 -2084.4203 -2084.4203 14583.491 -14583.491 + 1690 1768.4107 -2080.6112 -2080.6112 14726.494 -14726.494 + 1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848 +Loop time of 0.405952 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848 + 1710 1788.2753 -2212.2868 -2212.2868 8818.5474 -8818.5474 + 1719 1788.2753 -2213.3084 -2213.3084 8892.0571 -8892.0571 +Loop time of 0.0844989 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848 + 1710 1832.5096 -2084.8709 -2084.8709 13582.222 -13582.222 + 1720 1782.93 -2081.6244 -2081.6244 12602.891 -12602.891 + 1730 1775.1272 -2081.113 -2081.113 12828.804 -12828.804 + 1740 1818.9231 -2083.9854 -2083.9854 13033.888 -13033.888 + 1750 1826.1496 -2084.4715 -2084.4715 13536.538 -13536.538 + 1760 1776.0418 -2081.1877 -2081.1877 13014.673 -13014.673 + 1770 1772.8406 -2080.9743 -2080.9743 12403.965 -12403.965 + 1780 1778.0204 -2081.2873 -2081.2873 11933.308 -11933.308 + 1790 1754.6805 -2079.6886 -2079.6886 12748.901 -12748.901 + 1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53 +Loop time of 0.399012 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53 + 1810 1821.914 -2212.7455 -2212.7455 9085.4117 -9085.4117 + 1817 1821.914 -2213.304 -2213.304 9127.6369 -9127.6369 +Loop time of 0.073164 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53 + 1810 1832.888 -2084.7388 -2084.7388 14869.576 -14869.576 + 1820 1806.6214 -2083.0053 -2083.0053 14329.158 -14329.158 + 1830 1880.0525 -2087.8784 -2087.8784 13673.638 -13673.638 + 1840 1891.876 -2088.7702 -2088.7702 13560.248 -13560.248 + 1850 1822.4324 -2084.364 -2084.364 13689.65 -13689.65 + 1860 1803.7508 -2083.3041 -2083.3041 13452.566 -13452.566 + 1870 1781.8585 -2081.9904 -2081.9904 13204.43 -13204.43 + 1880 1758.4954 -2080.53 -2080.53 12688.941 -12688.941 + 1890 1766.494 -2081.0687 -2081.0687 13333.735 -13333.735 + 1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811 +Loop time of 0.40667 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811 + 1910 1867.2417 -2212.2808 -2212.2808 9358.7713 -9358.7713 + 1918 1867.2417 -2213.2492 -2213.2492 9436.8788 -9436.8788 +Loop time of 0.0785329 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811 + 1910 1859.6351 -2087.2665 -2087.2665 14043.107 -14043.107 + 1920 1770.2343 -2081.4782 -2081.4782 13428.334 -13428.334 + 1930 1723.8667 -2078.4749 -2078.4749 12059.363 -12059.363 + 1940 1716.7834 -2077.9708 -2077.9708 11370.549 -11370.549 + 1950 1731.1864 -2078.79 -2078.79 11574.461 -11574.461 + 1960 1796.6201 -2082.9305 -2082.9305 12663.746 -12663.746 + 1970 1773.3257 -2081.2032 -2081.2032 13670.843 -13670.843 + 1980 1852.2384 -2086.2466 -2086.2466 14369.346 -14369.346 + 1990 1870.3277 -2087.3396 -2087.3396 15639.515 -15639.515 + 2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494 +Loop time of 0.401237 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494 + 2010 1861.4149 -2212.7146 -2212.7146 9362.873 -9362.873 + 2017 1861.4149 -2213.2734 -2213.2734 9400.4083 -9400.4083 +Loop time of 0.0730581 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2000 1861.4149 -2082.3657 -2082.3657 14274.358 -14274.358 + 2010 1831.2986 -2080.4556 -2080.4556 14756.051 -14756.051 + 2020 1859.2918 -2082.4295 -2082.4295 13912.973 -13912.973 + 2030 1865.7779 -2083.0436 -2083.0436 13519.013 -13519.013 + 2040 1814.5902 -2079.9034 -2079.9034 13243.151 -13243.151 + 2050 1832.763 -2081.3588 -2081.3588 12475.381 -12475.381 + 2060 1821.2804 -2080.8725 -2080.8725 12926.71 -12926.71 + 2070 1799.7662 -2079.7283 -2079.7283 13346.228 -13346.228 + 2080 1798.1605 -2079.8851 -2079.8851 11203.462 -11203.462 + 2090 1788.0709 -2079.4657 -2079.4657 10582.009 -10582.009 + 2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933 +Loop time of 0.40769 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933 + 2110 1758.6297 -2211.7125 -2211.7125 8525.1101 -8525.1101 + 2118 1758.6297 -2213.235 -2213.235 8694.091 -8694.091 +Loop time of 0.0735021 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933 + 2110 1779.7559 -2082.5887 -2082.5887 12240.989 -12240.989 + 2120 1759.3862 -2080.0569 -2080.0569 12240.148 -12240.148 + 2130 1863.3933 -2084.401 -2084.401 12709.478 -12709.478 + 2140 1842.6154 -2087.4201 -2087.4201 11302.478 -11302.478 + 2150 1714.9002 -2082.0011 -2082.0011 11284.453 -11284.453 + 2160 1844.529 -2085.1133 -2085.1133 12071.977 -12071.977 + 2170 1817.914 -2086.5044 -2086.5044 11801.558 -11801.558 + 2180 1780.2708 -2085.4337 -2085.4337 11792.946 -11792.946 + 2190 1862.9279 -2089.8433 -2089.8433 11097.493 -11097.493 + 2200 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381 +Loop time of 0.401957 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2100 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381 + 2110 1744.9165 -2086.7563 -2086.7563 11230.879 -11230.879 + 2120 1753.8466 -2087.5557 -2087.5557 10791.792 -10791.792 + 2130 1724.0891 -2085.7429 -2085.7429 11051.996 -11051.996 + 2140 1732.5017 -2086.3652 -2086.3652 11452.772 -11452.772 + 2150 1775.2262 -2089.1829 -2089.1829 10740.367 -10740.367 + 2160 1689.4481 -2083.4547 -2083.4547 10786.784 -10786.784 + 2170 1705.0501 -2084.2879 -2084.2879 10244.234 -10244.234 + 2180 1797.351 -2090.037 -2090.037 9378.6057 -9378.6057 + 2190 1702.7978 -2083.3581 -2083.3581 10293.561 -10293.561 + 2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33 +Loop time of 0.402423 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33 + 2210 1728.7039 -2211.9759 -2211.9759 8365.3335 -8365.3335 + 2218 1728.7039 -2213.2882 -2213.2882 8486.3907 -8486.3907 +Loop time of 0.0795391 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33 + 2210 1782.0701 -2087.2243 -2087.2243 11429.168 -11429.168 + 2220 1744.1748 -2083.7952 -2083.7952 12229.152 -12229.152 + 2230 1769.1904 -2084.3584 -2084.3584 12371.366 -12371.366 + 2240 1840.6127 -2087.8195 -2087.8195 11593.63 -11593.63 + 2250 1811.1768 -2084.5745 -2084.5745 11663.525 -11663.525 + 2260 1785.7264 -2081.617 -2081.617 12408.245 -12408.245 + 2270 1825.3331 -2082.9592 -2082.9592 12859.211 -12859.211 + 2280 1852.3907 -2083.5404 -2083.5404 11863.396 -11863.396 + 2290 1800.0114 -2079.0271 -2079.0271 11263.199 -11263.199 + 2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976 +Loop time of 0.409182 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976 + 2310 1800.5241 -2212.3382 -2212.3382 8893.6756 -8893.6756 + 2319 1800.5241 -2213.3057 -2213.3057 8978.0691 -8978.0691 +Loop time of 0.0872478 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976 + 2310 1845.9726 -2080.2977 -2080.2977 11021.907 -11021.907 + 2320 1821.3994 -2077.9714 -2077.9714 10708.504 -10708.504 + 2330 1833.9572 -2078.2191 -2078.2191 12043.565 -12043.565 + 2340 1864.8516 -2079.7807 -2079.7807 12655.764 -12655.764 + 2350 1849.3181 -2078.3984 -2078.3984 13041.646 -13041.646 + 2360 1869.0288 -2079.4589 -2079.4589 12226.177 -12226.177 + 2370 1844.389 -2077.692 -2077.692 11982.553 -11982.553 + 2380 1819.6703 -2075.994 -2075.994 11663.362 -11663.362 + 2390 1874.3666 -2079.5739 -2079.5739 11455.638 -11455.638 + 2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545 +Loop time of 0.405753 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545 + 2410 1938.1832 -2212.2914 -2212.2914 9835.174 -9835.174 + 2418 1938.1832 -2213.2897 -2213.2897 9922.8468 -9922.8468 +Loop time of 0.0804121 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545 + 2410 1830.6356 -2076.9996 -2076.9996 11456.198 -11456.198 + 2420 1812.2788 -2076.0596 -2076.0596 11071.939 -11071.939 + 2430 1820.3037 -2076.8651 -2076.8651 10471.973 -10471.973 + 2440 1755.562 -2072.8619 -2072.8619 10984.946 -10984.946 + 2450 1777.5324 -2074.526 -2074.526 11467.187 -11467.187 + 2460 1858.2972 -2080.0589 -2080.0589 11512.422 -11512.422 + 2470 1840.7125 -2079.1535 -2079.1535 12850.566 -12850.566 + 2480 1831.4164 -2078.8534 -2078.8534 13154.621 -13154.621 + 2490 1874.7179 -2082.0814 -2082.0814 12789.634 -12789.634 + 2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342 +Loop time of 0.407438 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342 + 2510 1883.018 -2212.3799 -2212.3799 9468.081 -9468.081 + 2519 1883.018 -2213.3057 -2213.3057 9545.3946 -9545.3946 +Loop time of 0.088824 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342 + 2510 1842.123 -2080.9921 -2080.9921 12584.315 -12584.315 + 2520 1839.0528 -2081.4412 -2081.4412 12069.349 -12069.349 + 2530 1833.9523 -2081.8194 -2081.8194 11269.223 -11269.223 + 2540 1789.755 -2079.6494 -2079.6494 11271 -11271 + 2550 1815.5867 -2082.0969 -2082.0969 10990.108 -10990.108 + 2560 1849.159 -2085.1016 -2085.1016 11174.692 -11174.692 + 2570 1779.4174 -2081.3184 -2081.3184 11317.309 -11317.309 + 2580 1735.8237 -2079.2032 -2079.2032 10750.403 -10750.403 + 2590 1737.6605 -2079.9854 -2079.9854 10148.558 -10148.558 + 2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415 +Loop time of 0.406584 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415 + 2610 1746.3111 -2212.1275 -2212.1275 8524.2257 -8524.2257 + 2618 1746.3111 -2213.2771 -2213.2771 8605.7753 -8605.7753 +Loop time of 0.076438 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415 + 2610 1738.3477 -2081.0933 -2081.0933 9889.9985 -9889.9985 + 2620 1734.7353 -2081.256 -2081.256 10910.173 -10910.173 + 2630 1758.6716 -2083.1526 -2083.1526 12061.393 -12061.393 + 2640 1805.4967 -2086.5137 -2086.5137 11990.898 -11990.898 + 2650 1826.2785 -2088.164 -2088.164 11525.827 -11525.827 + 2660 1813.9158 -2087.6686 -2087.6686 10871.082 -10871.082 + 2670 1759.5986 -2084.4107 -2084.4107 10404.604 -10404.604 + 2680 1723.2046 -2082.2894 -2082.2894 10328.836 -10328.836 + 2690 1715.8255 -2081.9911 -2081.9911 10757.711 -10757.711 + 2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633 +Loop time of 0.40762 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633 + 2710 1737.1938 -2212.2454 -2212.2454 8473.7099 -8473.7099 + 2718 1737.1938 -2213.2663 -2213.2663 8540.9402 -8540.9402 +Loop time of 0.078192 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633 + 2710 1733.7983 -2083.2737 -2083.2737 10611.674 -10611.674 + 2720 1813.2816 -2088.4611 -2088.4611 11347.089 -11347.089 + 2730 1801.9637 -2087.6437 -2087.6437 12313.911 -12313.911 + 2740 1752.4068 -2084.2968 -2084.2968 13342.334 -13342.334 + 2750 1816.5437 -2088.4018 -2088.4018 13666.553 -13666.553 + 2760 1860.8669 -2091.1979 -2091.1979 13192.676 -13192.676 + 2770 1819.0796 -2088.372 -2088.372 12084.254 -12084.254 + 2780 1760.2052 -2084.4429 -2084.4429 10694.87 -10694.87 + 2790 1703.6948 -2080.6063 -2080.6063 10741.392 -10741.392 + 2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662 +Loop time of 0.405106 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662 + 2810 1732.6339 -2212.105 -2212.105 8455.4743 -8455.4743 + 2817 1732.6339 -2213.255 -2213.255 8507.5073 -8507.5073 +Loop time of 0.0635118 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662 + 2810 1757.5174 -2083.5476 -2083.5476 10434.673 -10434.673 + 2820 1689.8298 -2078.5726 -2078.5726 10596.803 -10596.803 + 2830 1722.2852 -2080.0012 -2080.0012 11021.033 -11021.033 + 2840 1842.2617 -2086.9543 -2086.9543 11718.846 -11718.846 + 2850 1870.9006 -2087.7326 -2087.7326 12721.231 -12721.231 + 2860 1787.7562 -2081.1109 -2081.1109 12579.438 -12579.438 + 2870 1789.7706 -2080.0443 -2080.0443 11233.481 -11233.481 + 2880 1882.1399 -2084.8233 -2084.8233 10563.646 -10563.646 + 2890 1858.6458 -2081.9833 -2081.9833 11662.842 -11662.842 + 2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829 +Loop time of 0.40631 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829 + 2910 1813.8041 -2211.4623 -2211.4623 8911.9781 -8911.9781 + 2920 1813.8041 -2213.2995 -2213.2995 9072.3562 -9072.3562 + 2921 1813.8041 -2213.3161 -2213.3161 9072.7585 -9072.7585 +Loop time of 0.0914099 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829 + 2910 1860.9581 -2079.8735 -2079.8735 10644.997 -10644.997 + 2920 1806.1711 -2075.2749 -2075.2749 9959.4243 -9959.4243 + 2930 1727.6581 -2069.2228 -2069.2228 10328.597 -10328.597 + 2940 1772.4291 -2071.315 -2071.315 10348.141 -10348.141 + 2950 1854.1934 -2075.8498 -2075.8498 11330.357 -11330.357 + 2960 1925.6772 -2079.8404 -2079.8404 11569.691 -11569.691 + 2970 1866.2044 -2075.3923 -2075.3923 11223.131 -11223.131 + 2980 1868.3821 -2075.1798 -2075.1798 11614.694 -11614.694 + 2990 1919.3002 -2078.3088 -2078.3088 11849.294 -11849.294 + 3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301 +Loop time of 0.408596 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.96001 Mbytes +Step Temp PotEng pe Press press + 3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301 + 3021 1885.2496 -2213.3199 -2213.3199 9564.5961 -9564.5961 +Loop time of 0.0897839 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.27337 Mbytes +Step Temp PotEng pe Press press + 3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301 +Loop time of 11.7172 on 1 procs for 21 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.60053 (13.6597) + Dynamics time (%) = 8.09952 (69.1252) + Quench time (%) = 1.56777 (13.3801) + Other time (%) = 0.251904 (2.14987) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13350 ave 13350 max 13350 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13350 +Ave neighs/atom = 26.1252 +Neighbor list builds = 96 +Dangerous builds = 0 diff -Naur lammps-30Oct09/examples/prd/log.prd.7Jul09.linux.4 lammps-31Oct09/examples/prd/log.prd.7Jul09.linux.4 --- lammps-30Oct09/examples/prd/log.prd.7Jul09.linux.4 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/examples/prd/log.prd.7Jul09.linux.4 2009-10-30 12:26:00.000000000 -0600 @@ -0,0 +1,10 @@ +LAMMPS (7 Jul 2009) +Running on 4 partitions of processors +Step Clock Event Correlated Replica +1000 0 0 0 0 +1100 400 1 0 0 +1200 500 2 1 0 +1500 1400 3 0 1 +2000 3100 4 0 1 +2900 6400 5 0 3 +Loop time of 11.7172 on 4 procs for 2000 steps with 511 atoms diff -Naur lammps-30Oct09/src/Makefile lammps-31Oct09/src/Makefile --- lammps-30Oct09/src/Makefile 2009-09-24 10:30:58.000000000 -0600 +++ lammps-31Oct09/src/Makefile 2009-10-29 16:45:27.000000000 -0600 @@ -14,7 +14,7 @@ # Package variables PACKAGE = asphere class2 colloid dipole dpd gpu granular \ - kspace manybody meam molecule opt peri poems reax xtc + kspace manybody meam molecule opt peri poems prd reax xtc PACKUSER = user-ackland user-atc user-cg-cmm user-ewaldn user-smd diff -Naur lammps-30Oct09/src/PRD/Install.csh lammps-31Oct09/src/PRD/Install.csh --- lammps-30Oct09/src/PRD/Install.csh 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/src/PRD/Install.csh 2009-10-29 16:45:27.000000000 -0600 @@ -0,0 +1,28 @@ +# Install/unInstall package classes in LAMMPS + +if ($1 == 1) then + + cp style_prd.h .. + + cp compute_event_displace.cpp .. + cp fix_event.cpp .. + cp prd.cpp .. + + cp compute_event_displace.h .. + cp fix_event.h .. + cp prd.h .. + +else if ($1 == 0) then + + rm ../style_prd.h + touch ../style_prd.h + + rm ../compute_event_displace.cpp + rm ../fix_event.cpp + rm ../prd.cpp + + rm ../compute_event_displace.h + rm ../fix_event.h + rm ../prd.h + +endif diff -Naur lammps-30Oct09/src/PRD/compute_event_displace.cpp lammps-31Oct09/src/PRD/compute_event_displace.cpp --- lammps-30Oct09/src/PRD/compute_event_displace.cpp 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/src/PRD/compute_event_displace.cpp 2009-10-30 10:43:07.000000000 -0600 @@ -0,0 +1,156 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Mike Brown (SNL) +------------------------------------------------------------------------- */ + +#include "mpi.h" +#include "math.h" +#include "stdlib.h" +#include "string.h" +#include "compute_event_displace.h" +#include "atom.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "memory.h" +#include "error.h" +#include "update.h" + +using namespace LAMMPS_NS; + +#define INVOKED_SCALAR 1 + +/* ---------------------------------------------------------------------- */ + +ComputeEventDisplace::ComputeEventDisplace(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg) +{ + if (narg != 4) error->all("Illegal compute event/displace command"); + + scalar_flag = 1; + extscalar = 0; + + double displace_dist = atof(arg[3]); + if (displace_dist <= 0.0) + error->all("Distnace must be > 0 for compute event/displace"); + displace_distsq = displace_dist * displace_dist; + + // fix event ID will be set later by PRD + + id_event = NULL; +} + +/* ---------------------------------------------------------------------- */ + +ComputeEventDisplace::~ComputeEventDisplace() +{ + delete [] id_event; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeEventDisplace::init() +{ + // if id_event is not set, this compute is not active + // if set by PRD, then find fix which stores original atom coords + // check if it is correct style + + if (id_event != NULL) { + int ifix = modify->find_fix(id_event); + if (ifix < 0) error->all("Could not find compute event/displace fix ID"); + fix = modify->fix[ifix]; + + if (strcmp(fix->style,"EVENT") != 0) + error->all("Compute event/displace has invalid fix event assigned"); + } + + triclinic = domain->triclinic; +} + +/* ---------------------------------------------------------------------- + return non-zero if an atom has moved > displace_dist since last event +------------------------------------------------------------------------- */ + +double ComputeEventDisplace::compute_scalar() +{ + invoked_scalar = update->ntimestep; + + if (id_event == NULL) return 0.0; + + double event = 0.0; + double **xevent = fix->vector_atom; + + double **x = atom->x; + int *mask = atom->mask; + int *image = atom->image; + int nlocal = atom->nlocal; + + double *h = domain->h; + double xprd = domain->xprd; + double yprd = domain->yprd; + double zprd = domain->zprd; + int xbox,ybox,zbox; + double dx,dy,dz,rsq; + + if (triclinic == 0) { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + xbox = (image[i] & 1023) - 512; + ybox = (image[i] >> 10 & 1023) - 512; + zbox = (image[i] >> 20) - 512; + dx = x[i][0] + xbox*xprd - xevent[i][0]; + dy = x[i][1] + ybox*yprd - xevent[i][1]; + dz = x[i][2] + zbox*zprd - xevent[i][2]; + rsq = dx*dx + dy*dy + dz*dz; + if (rsq >= displace_distsq) { + event = 1.0; + break; + } + } + + } else { + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + xbox = (image[i] & 1023) - 512; + ybox = (image[i] >> 10 & 1023) - 512; + zbox = (image[i] >> 20) - 512; + dx = x[i][0] + h[0]*xbox + h[5]*ybox + h[4]*zbox - xevent[i][0]; + dy = x[i][1] + h[1]*ybox + h[3]*zbox - xevent[i][1]; + dz = x[i][2] + h[2]*zbox - xevent[i][2]; + rsq = dx*dx + dy*dy + dz*dz; + if (rsq >= displace_distsq) { + event = 1.0; + break; + } + } + } + + MPI_Allreduce(&event,&scalar,1,MPI_DOUBLE,MPI_SUM,world); + return scalar; +} + + +/* ---------------------------------------------------------------------- */ + +void ComputeEventDisplace::reset_extra_compute_fix(char *id_new) +{ + delete [] id_event; + id_event = NULL; + if (id_new == NULL) return; + + int n = strlen(id_new) + 1; + id_event = new char[n]; + strcpy(id_event,id_new); +} diff -Naur lammps-30Oct09/src/PRD/compute_event_displace.h lammps-31Oct09/src/PRD/compute_event_displace.h --- lammps-30Oct09/src/PRD/compute_event_displace.h 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/src/PRD/compute_event_displace.h 2009-10-29 16:45:27.000000000 -0600 @@ -0,0 +1,38 @@ +/* ---------------------------------------------------------------------- + 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 COMPUTE_EVENT_DISPLACE_H +#define COMPUTE_EVENT_DISPLACE_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeEventDisplace : public Compute { + public: + ComputeEventDisplace(class LAMMPS *, int, char **); + ~ComputeEventDisplace(); + void init(); + double compute_scalar(); + void reset_extra_compute_fix(char *); + + private: + int triclinic; + double displace_distsq; + char *id_event; + class Fix *fix; +}; + +} + +#endif diff -Naur lammps-30Oct09/src/PRD/fix_event.cpp lammps-31Oct09/src/PRD/fix_event.cpp --- lammps-30Oct09/src/PRD/fix_event.cpp 1969-12-31 17:00:00.000000000 -0700 +++ lammps-31Oct09/src/PRD/fix_event.cpp 2009-10-30 12:14:19.000000000 -0600 @@ -0,0 +1,249 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Mike Brown (SNL) +------------------------------------------------------------------------- */ + +#include "stdlib.h" +#include "string.h" +#include "fix_event.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; + +/* ---------------------------------------------------------------------- */ + +FixEvent::FixEvent(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg) +{ + if (narg != 3) error->all("Illegal fix event command"); + + restart_global = 1; + + // perform initial allocation of atom-based array + // register with Atom class + + xevent = NULL; + xold = NULL; + imageold = NULL; + grow_arrays(atom->nmax); + atom->add_callback(0); + + event_number = 0; + event_timestep = update->ntimestep; + clock = 0; +} + +/* ---------------------------------------------------------------------- */ + +FixEvent::~FixEvent() +{ + // unregister callbacks to this fix from Atom class + + atom->delete_callback(id,0); + + // delete locally stored array + + memory->destroy_2d_double_array(xevent); + memory->destroy_2d_double_array(xold); + memory->sfree(imageold); +} + +/* ---------------------------------------------------------------------- */ + +int FixEvent::setmask() +{ + return 0; +} + +/* ---------------------------------------------------------------------- + save current atom coords as an event + 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 FixEvent::store_event(int timestep, int delta_clock) +{ + double **x = atom->x; + int *image = atom->image; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + domain->unmap(x[i],image[i],xevent[i]); + + event_timestep = timestep; + clock += delta_clock; + event_number++; +} + +/* ---------------------------------------------------------------------- + store state of all atoms + called before quench and subsequent check for event + so can later restore pre-quench state if no event occurs +------------------------------------------------------------------------- */ + +void FixEvent::store_state() +{ + double **x = atom->x; + double **f = atom->f; + int *image = atom->image; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + xold[i][0] = x[i][0]; + xold[i][1] = x[i][1]; + xold[i][2] = x[i][2]; + imageold[i] = image[i]; + } +} + +/* ---------------------------------------------------------------------- + restore state of all atoms to pre-quench state + called after no event detected so can continue +------------------------------------------------------------------------- */ + +void FixEvent::restore_state() +{ + double **x = atom->x; + int *image = atom->image; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + x[i][0] = xold[i][0]; + x[i][1] = xold[i][1]; + x[i][2] = xold[i][2]; + image[i] = imageold[i]; + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based array +------------------------------------------------------------------------- */ + +double FixEvent::memory_usage() +{ + double bytes = 6*atom->nmax * sizeof(double); + bytes += atom->nmax*sizeof(int); + return bytes; +} + +/* ---------------------------------------------------------------------- + allocate atom-based array +------------------------------------------------------------------------- */ + +void FixEvent::grow_arrays(int nmax) +{ + xevent = memory->grow_2d_double_array(xevent,nmax,3,"event:xevent"); + xold = memory->grow_2d_double_array(xold,nmax,3,"event:xold"); + imageold = (int *) + memory->srealloc(imageold,nmax*sizeof(int),"event:imageold"); + + // allow compute event to access stored event coords + + vector_atom = xevent; +} + +/* ---------------------------------------------------------------------- + copy values within local atom-based array +------------------------------------------------------------------------- */ + +void FixEvent::copy_arrays(int i, int j) +{ + xevent[j][0] = xevent[i][0]; + xevent[j][1] = xevent[i][1]; + xevent[j][2] = xevent[i][2]; + xold[j][0] = xold[i][0]; + xold[j][1] = xold[i][1]; + xold[j][2] = xold[i][2]; + imageold[j] = imageold[i]; +} + +/* ---------------------------------------------------------------------- + pack values in local atom-based array for exchange with another proc +------------------------------------------------------------------------- */ + +int FixEvent::pack_exchange(int i, double *buf) +{ + buf[0] = xevent[i][0]; + buf[1] = xevent[i][1]; + buf[2] = xevent[i][2]; + buf[3] = xold[i][0]; + buf[4] = xold[i][1]; + buf[5] = xold[i][2]; + buf[6] = imageold[i]; + + return 7; +} + +/* ---------------------------------------------------------------------- + unpack values in local atom-based array from exchange with another proc +------------------------------------------------------------------------- */ + +int FixEvent::unpack_exchange(int nlocal, double *buf) +{ + xevent[nlocal][0] = buf[0]; + xevent[nlocal][1] = buf[1]; + xevent[nlocal][2] = buf[2]; + xold[nlocal][0] = buf[3]; + xold[nlocal][1] = buf[4]; + xold[nlocal][2] = buf[5]; + imageold[nlocal] = static_cast