Unverified Commit 6ace98b6 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

simplifications in REPLICA

parent 96d94351

src/REPLICA/fix_hyper_local.cpp

+6 −5
Original line number Diff line number Diff line
@@ -15,6 +15,7 @@ 
#include <mpi.h>

#include <cmath>

#include <cstring>

#include <string>

#include "atom.h"

#include "update.h"

#include "group.h"
@@ -29,6 +30,7 @@ 
#include "math_extra.h"

#include "memory.h"

#include "error.h"

#include "fmt/format.h"



using namespace LAMMPS_NS;

using namespace FixConst;
@@ -858,12 +860,11 @@ void FixHyperLocal::pre_reverse(int /* eflag */, int /* vflag */) 
      int allcount;

      MPI_Allreduce(&checkbias_count,&allcount,1,MPI_INT,MPI_SUM,world);

      if (allcount) {

        char str[128];

        sprintf(str,"Fix hyper/local biased bonds too close: "

                "cumulative atom count %d",allcount);

        std::string mesg = fmt::format("Fix hyper/local biased bonds too close: "

                                       "cumulative atom count {}",allcount);

        if (checkbias_flag == WARN) {

          if (me == 0) error->warning(FLERR,str);

        } else error->all(FLERR,str);

          if (me == 0) error->warning(FLERR,mesg);

        } else error->all(FLERR,mesg);

      }

    }

  }

src/REPLICA/hyper.cpp

+44 −52
Original line number Diff line number Diff line
@@ -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);

    std::string mesg = "Cummulative quantities for fix hyper:\n";

    mesg += fmt::format("  hyper time = {}\n",t_hyper);

    if (hyperenable)

        fprintf(out,"  time boost factor = %g\n", t_hyper /

      mesg += fmt::format("  time boost factor = {}\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);

    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",

      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);

        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");

      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

src/REPLICA/prd.cpp

+2 −4
Original line number Diff line number Diff line
@@ -40,6 +40,7 @@ 
#include "timer.h"

#include "memory.h"

#include "error.h"

#include "utils.h"



using namespace LAMMPS_NS;
@@ -440,10 +441,7 @@ void PRD::command(int narg, char **arg) 
              nsteps,atom->natoms);

  }



  if (me == 0) {

    if (screen) fprintf(screen,"\nPRD done\n");

    if (logfile) fprintf(logfile,"\nPRD done\n");

  }

  if (me == 0) utils::logmesg(lmp,"\nPRD done\n");



  finish->end(2);

src/REPLICA/tad.cpp

+2 −4
Original line number Diff line number Diff line
@@ -37,6 +37,7 @@ 
#include "timer.h"

#include "memory.h"

#include "error.h"

#include "utils.h"



using namespace LAMMPS_NS;
@@ -398,10 +399,7 @@ void TAD::command(int narg, char **arg) 


  if ((me_universe == 0) && ulogfile_neb) fclose(ulogfile_neb);



  if (me == 0) {

    if (screen) fprintf(screen,"\nTAD done\n");

    if (logfile) fprintf(logfile,"\nTAD done\n");

  }

  if (me == 0) utils::logmesg(lmp,"\nTAD done\n");



  finish->end(3);

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