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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-06-17 23:48:15 +00:00
parent b161fbb52a
commit d55f968432
112 changed files with 1525 additions and 1350 deletions
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19
src/respa.cpp
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@ -394,7 +394,18 @@ void Respa::setup()
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," OuterTime step: %g\n", update->dt);
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);
}
update->setupflag = 1;
@ -549,6 +560,10 @@ void Respa::run(int n)
bigint ntimestep;
for (int i = 0; i < n; i++) {
if (timer->check_timeout(i)) {
update->nsteps = i;
break;
}
ntimestep = ++update->ntimestep;
ev_set(ntimestep);
@ -718,7 +733,7 @@ void Respa::recurse(int ilevel)
if (modify->n_pre_reverse) {
modify->pre_reverse(eflag,vflag);
timer->stamp(Timer::MODIFY);
}
}
if (newton[ilevel]) {
comm->reverse_comm();