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new hyper examples

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This commit is contained in:
Steve Plimpton
2018-10-12 13:26:40 -06:00
parent d7a479d2f6
commit 3b7ebbb8df
17 changed files with 2292 additions and 73 deletions
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18
src/REPLICA/hyper.cpp
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@ -178,7 +178,6 @@ void Hyper::command(int narg, char **arg)
nbuild = ndanger = 0;
time_dynamics = time_quench = 0.0;
double clock = 0.0;
if (hyperenable) fix_hyper->init_hyper();
@ -227,14 +226,10 @@ void Hyper::command(int narg, char **arg)
}
fix_event->restore_state_quench();
// NOTE: replace clock with hypertime
//clock = clock + t_event*universe->nworlds;
if (stepmode == 0) istep = update->ntimestep - update->beginstep;
else istep = clock;
istep = update->ntimestep - update->beginstep;
}
if (stepmode) nsteps = update->ntimestep - update->beginstep;
nsteps = update->ntimestep - update->beginstep;
// set total timers and counters so Finish() will process them
@ -302,6 +297,7 @@ void Hyper::command(int narg, char **arg)
if (screen) {
fprintf(screen,"Cummulative quantities for fix hyper:\n");
fprintf(screen," hyper time = %g\n",t_hyper);
fprintf(screen," time boost factor = %g\n",t_hyper/(nsteps*update->dt));
fprintf(screen," event timesteps = %d\n",nevent_running);
fprintf(screen," # of atoms in events = %d\n",nevent_atoms_running);
fprintf(screen,"Quantities for this hyper run:\n");
@ -504,7 +500,6 @@ void Hyper::options(int narg, char **arg)
ftol = 1.0e-4;
maxiter = 40;
maxeval = 50;
stepmode = 0;
dumpflag = 0;
ndump = 0;
dumplist = NULL;
@ -521,13 +516,6 @@ void Hyper::options(int narg, char **arg)
if (maxiter < 0) error->all(FLERR,"Illegal hyper command");
iarg += 5;
} else if (strcmp(arg[iarg],"time") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
if (strcmp(arg[iarg+1],"steps") == 0) stepmode = 0;
else if (strcmp(arg[iarg+1],"clock") == 0) stepmode = 1;
else error->all(FLERR,"Illegal hyper command");
iarg += 2;
} else if (strcmp(arg[iarg],"dump") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
dumpflag = 1;