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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5520 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-11 00:41:00 +00:00
parent 4bc2d6f332
commit 82ec94916d
79 changed files with 458 additions and 315 deletions
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32
src/REPLICA/tad.cpp
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@ -79,7 +79,8 @@ void TAD::command(int narg, char **arg)
if (domain->box_exist == 0)
error->all("tad command before simulation box is defined");
if (universe->nworlds == 1) error->all("Cannot use TAD with a single replica for NEB");
if (universe->nworlds == 1)
error->all("Cannot use TAD with a single replica for NEB");
if (universe->nworlds != universe->nprocs)
error->all("Can only use TAD with 1-processor replicas for NEB");
if (atom->sortfreq > 0)
@ -222,11 +223,9 @@ void TAD::command(int narg, char **arg)
if (me_universe == 0) {
if (universe->uscreen)
fprintf(universe->uscreen,"Step CPU Clock Event "
"\n");
fprintf(universe->uscreen,"Step CPU Clock Event\n");
if (universe->ulogfile)
fprintf(universe->ulogfile,"Step CPU Clock Event "
"\n");
fprintf(universe->ulogfile,"Step CPU Clock Event\n");
}
ulogfile_lammps = universe->ulogfile;
@ -452,8 +451,8 @@ void TAD::dynamics()
void TAD::quench()
{
int ntimestep_hold = update->ntimestep;
int endstep_hold = update->endstep;
bigint ntimestep_hold = update->ntimestep;
bigint endstep_hold = update->endstep;
// need to change whichflag so that minimize->setup() calling
// modify->setup() will call fix->min_setup()
@ -518,14 +517,16 @@ void TAD::log_event()
{
timer->array[TIME_LOOP] = time_start;
if (universe->me == 0) {
char fstr[32];
sprintf(fstr,"%s %%.3f %%.3f %%d\n",BIGINT_FORMAT);
if (universe->uscreen)
fprintf(universe->uscreen,"%d %.3f %.3f %d\n",
fprintf(universe->uscreen,fstr,
fix_event->event_timestep,
timer->elapsed(TIME_LOOP),
fix_event->tlo,
fix_event->event_number);
if (universe->ulogfile)
fprintf(universe->ulogfile,"%d %.3f %.3f %d\n",
fprintf(universe->ulogfile,fstr,
fix_event->event_timestep,
timer->elapsed(TIME_LOOP),
fix_event->tlo,
@ -913,7 +914,7 @@ void TAD::compute_tlo(int ievent)
// first-replica output about each event
if (universe->me == 0) {
char str[128];
char str[128],fstr[128];
double tfrac = 0.0;
if (ievent > 0) tfrac = delthi/deltstop;
// sprintf(str,
@ -921,15 +922,14 @@ void TAD::compute_tlo(int ievent)
// ievent,ebarrier,deltlo,delthi,tfrac);
// error->warning(str);
sprintf(fstr,"New event: t_hi = %s ievent = %%d eb = %%g "
"dt_lo = %%g dt_hi/t_stop = %%g \n",BIGINT_FORMAT);
if (screen)
fprintf(screen,
"New event: t_hi = %d ievent = %d eb = %g dt_lo = %g dt_hi/t_stop = %g \n",
fix_event_list[ievent]->event_timestep,
fprintf(screen,fstr,fix_event_list[ievent]->event_timestep,
ievent,ebarrier,deltlo,tfrac);
if (logfile)
fprintf(logfile,
"New event: t_hi = %d ievent = %d eb = %g dt_lo = %g dt_hi/t_stop = %g \n",
fix_event_list[ievent]->event_timestep,
fprintf(logfile,fstr,fix_event_list[ievent]->event_timestep,
ievent,ebarrier,deltlo,tfrac);
}