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stats bug when straight MD + quench

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This commit is contained in:
Steve Plimpton
2019-10-07 09:03:36 -06:00
parent 08471684f3
commit f16486b23e
1 changed files with 6 additions and 3 deletions
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9
src/REPLICA/hyper.cpp
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@ -255,10 +255,11 @@ void Hyper::command(int narg, char **arg)
}
// subset of quantities also available in fix hyper output
// set t_hyper to no-boost value when hyperenable is not set
int nevent_running = 0;
int nevent_atoms_running = 0;
double t_hyper = 0.0;
double t_hyper = update->dt * (update->endstep - update->beginstep);
double avebonds = 0.0;
double maxdrift = 0.0;
double maxbondlen = 0.0;
@ -306,8 +307,10 @@ void Hyper::command(int narg, char **arg)
if (!out) continue;
fprintf(out,"Cummulative quantities for fix hyper:\n");
fprintf(out," hyper time = %g\n",t_hyper);
fprintf(out," time boost factor = %g\n", t_hyper /
((update->ntimestep-fix_hyper->ntimestep_initial)*update->dt));
if (hyperenable)
fprintf(out," time boost factor = %g\n", t_hyper /
((update->ntimestep-fix_hyper->ntimestep_initial)*update->dt));
else fprintf(out," time boost factor = 1\n");
fprintf(out," event timesteps = %d\n",nevent_running);
fprintf(out," # of atoms in events = %d\n",nevent_atoms_running);
fprintf(out,"Quantities for this hyper run:\n");