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simplifications in REPLICA

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This commit is contained in:
Axel Kohlmeyer
2020-06-29 12:35:20 -04:00
parent 96d943513e
commit 6ace98b64e
4 changed files with 53 additions and 64 deletions
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94
src/REPLICA/hyper.cpp
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@ -14,6 +14,7 @@
#include "hyper.h"
#include <mpi.h>
#include <cstring>
#include <string>
#include "update.h"
#include "domain.h"
#include "region.h"
@ -31,6 +32,8 @@
#include "timer.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -247,10 +250,7 @@ void Hyper::command(int narg, char **arg)
update->nsteps = nsteps;
if (me == 0) {
if (screen) fprintf(screen,"Final hyper stats ...\n\n");
if (logfile) fprintf(logfile,"Final hyper stats ...\n\n");
}
if (me == 0) utils::logmesg(lmp,"Final hyper stats ...\n\n");
// subset of quantities also available in fix hyper output
// set t_hyper to no-boost value when hyperenable is not set
@ -298,55 +298,47 @@ void Hyper::command(int narg, char **arg)
}
if (me == 0) {
FILE *out;
for (int iout = 0; iout < 2; iout++) {
if (iout == 0) out = screen;
if (iout == 1) out = logfile;
if (!out) continue;
fprintf(out,"Cummulative quantities for fix hyper:\n");
fprintf(out," hyper time = %g\n",t_hyper);
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");
fprintf(out," event timesteps = %d\n",nevent);
fprintf(out," # of atoms in events = %d\n",nevent_atoms);
fprintf(out," max length of any bond = %g\n",maxbondlen);
fprintf(out," max drift distance of any atom = %g\n",maxdrift);
fprintf(out," fraction of biased bonds with zero bias = %g\n",fraczero);
fprintf(out," fraction of biased bonds with negative strain = %g\n",
fracneg);
fprintf(out,"Current quantities:\n");
fprintf(out," ave bonds/atom = %g\n",avebonds);
std::string mesg = "Cummulative quantities for fix hyper:\n";
mesg += fmt::format(" hyper time = {}\n",t_hyper);
if (hyperenable)
mesg += fmt::format(" time boost factor = {}\n", t_hyper /
((update->ntimestep -fix_hyper->ntimestep_initial)*update->dt));
else mesg += " time boost factor = 1\n";
mesg += fmt::format(" event timesteps = {}\n",nevent_running);
mesg += fmt::format(" # of atoms in events = {}\n",nevent_atoms_running);
mesg += "Quantities for this hyper run:\n";
mesg += fmt::format(" event timesteps = {}\n",nevent);
mesg += fmt::format(" # of atoms in events = {}\n",nevent_atoms);
mesg += fmt::format(" max length of any bond = {}\n",maxbondlen);
mesg += fmt::format(" max drift distance of any atom = {}\n",maxdrift);
mesg += fmt::format(" fraction of biased bonds with zero bias = {}\n",fraczero);
mesg += fmt::format(" fraction of biased bonds with negative strain = {}\n",fracneg);
mesg += "Current quantities:\n";
mesg += fmt::format(" ave bonds/atom = {}\n",avebonds);
if (hyperstyle == LOCAL) {
fprintf(out,"Cummulative quantities specific to fix hyper/local:\n");
fprintf(out," # of new bonds formed = %g\n",nnewbond);
fprintf(out," max bonds/atom = %g\n",maxbondperatom);
fprintf(out,"Quantities for this hyper run specific to "
"fix hyper/local:\n");
fprintf(out," ave boost for all bonds/step = %g\n",aveboost);
fprintf(out," ave biased bonds/step = %g\n",avenbias);
fprintf(out," ave bias coeff of all bonds = %g\n",avebiascoeff);
fprintf(out," min bias coeff of any bond = %g\n",minbiascoeff);
fprintf(out," max bias coeff of any bond = %g\n",maxbiascoeff);
fprintf(out," max dist from my subbox of any "
"non-maxstrain bond ghost atom = %g\n",rmaxever);
fprintf(out," max dist from my box of any bond ghost atom = %g\n",
rmaxeverbig);
fprintf(out," count of bond ghost neighbors "
"not found on reneighbor steps = %g\n",allghost_toofar);
fprintf(out," bias overlaps = %g\n",biasoverlap);
fprintf(out," CPU time for bond builds = %g\n",tbondbuild);
fprintf(out,"Current quantities specific to fix hyper/local:\n");
fprintf(out," neighbor bonds/bond = %g\n",neighbondperbond);
fprintf(out," ave boost coeff for all bonds = %g\n",avebiasnow);
}
fprintf(out,"\n");
if (hyperstyle == LOCAL) {
mesg += "Cummulative quantities specific to fix hyper/local:\n";
mesg += fmt::format(" # of new bonds formed = {}\n",nnewbond);
mesg += fmt::format(" max bonds/atom = {}\n",maxbondperatom);
mesg += "Quantities for this hyper run specific to fix hyper/local:\n";
mesg += fmt::format(" ave boost for all bonds/step = {}\n",aveboost);
mesg += fmt::format(" ave biased bonds/step = {}\n",avenbias);
mesg += fmt::format(" ave bias coeff of all bonds = {}\n",avebiascoeff);
mesg += fmt::format(" min bias coeff of any bond = {}\n",minbiascoeff);
mesg += fmt::format(" max bias coeff of any bond = {}\n",maxbiascoeff);
mesg += fmt::format(" max dist from my subbox of any "
"non-maxstrain bond ghost atom = {}\n",rmaxever);
mesg += fmt::format(" max dist from my box of any bond ghost atom = {}\n",
rmaxeverbig);
mesg += fmt::format(" count of bond ghost neighbors "
"not found on reneighbor steps = {}\n",allghost_toofar);
mesg += fmt::format(" bias overlaps = {}\n",biasoverlap);
mesg += fmt::format(" CPU time for bond builds = {}\n",tbondbuild);
mesg += "Current quantities specific to fix hyper/local:\n";
mesg += fmt::format(" neighbor bonds/bond = {}\n",neighbondperbond);
mesg += fmt::format(" ave boost coeff for all bonds = {}\n",avebiasnow);
}
utils::logmesg(lmp, mesg);
}
// timing stats