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fix gcmc updates from Aidan, trimming of output for replica commands

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This commit is contained in:
Steve Plimpton
2017-04-11 08:35:09 -06:00
parent 76fd936972
commit 49dd9449b8
21 changed files with 363 additions and 234 deletions
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33
src/respa.cpp
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@ -398,24 +398,27 @@ void Respa::init()
setup before run
------------------------------------------------------------------------- */
void Respa::setup()
void Respa::setup(int flag)
{
if (comm->me == 0 && screen) {
fprintf(screen,"Setting up r-RESPA run ...\n");
fprintf(screen," Unit style : %s\n", update->unit_style);
fprintf(screen," Current step : " BIGINT_FORMAT "\n", update->ntimestep);
fprintf(screen," Time steps :");
for (int ilevel=0; ilevel < nlevels; ++ilevel)
fprintf(screen," %d:%g",ilevel+1, step[ilevel]);
fprintf(screen,"\n r-RESPA fixes :");
for (int l=0; l < modify->n_post_force_respa; ++l) {
Fix *f = modify->fix[modify->list_post_force_respa[l]];
if (f->respa_level >= 0)
fprintf(screen," %d:%s[%s]",
MIN(f->respa_level+1,nlevels),f->style,f->id);
if (flag) {
fprintf(screen," Unit style : %s\n", update->unit_style);
fprintf(screen," Current step : " BIGINT_FORMAT "\n",
update->ntimestep);
fprintf(screen," Time steps :");
for (int ilevel=0; ilevel < nlevels; ++ilevel)
fprintf(screen," %d:%g",ilevel+1, step[ilevel]);
fprintf(screen,"\n r-RESPA fixes :");
for (int l=0; l < modify->n_post_force_respa; ++l) {
Fix *f = modify->fix[modify->list_post_force_respa[l]];
if (f->respa_level >= 0)
fprintf(screen," %d:%s[%s]",
MIN(f->respa_level+1,nlevels),f->style,f->id);
}
fprintf(screen,"\n");
timer->print_timeout(screen);
}
fprintf(screen,"\n");
timer->print_timeout(screen);
}
update->setupflag = 1;
@ -482,7 +485,7 @@ void Respa::setup()
sum_flevel_f();
modify->setup(vflag);
output->setup();
output->setup(flag);
update->setupflag = 0;
}