Unverified Commit 73c6171a authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

get rid of BIGINT_FORMAT and use utils::logmesg()

parent 8ed32f95

src/min.cpp

+3 −3
Original line number Diff line number Diff line
@@ -45,6 +45,7 @@ 
#include "math_const.h"

#include "memory.h"

#include "error.h"

#include "fmt/format.h"



using namespace LAMMPS_NS;

using namespace MathConst;
@@ -212,9 +213,8 @@ void Min::setup(int flag) 
    fprintf(screen,"Setting up %s style minimization ...\n",

            update->minimize_style);

    if (flag) {

      fprintf(screen,"  Unit style    : %s\n", update->unit_style);

      fprintf(screen,"  Current step  : " BIGINT_FORMAT "\n",

              update->ntimestep);

      fmt::print(screen,"  Unit style    : {}\n", update->unit_style);

      fmt::print(screen,"  Current step  : {}\n", update->ntimestep);

      timer->print_timeout(screen);

    }

  }

src/read_data.cpp

+48 −121
Original line number Diff line number Diff line
@@ -42,6 +42,7 @@ 
#include "error.h"

#include "memory.h"

#include "utils.h"

#include "fmt/format.h"



using namespace LAMMPS_NS;
@@ -815,36 +816,18 @@ void ReadData::command(int narg, char **arg) 
    }



    if (me == 0) {

      if (atom->nbonds) {

        if (screen)

          fprintf(screen,"  " BIGINT_FORMAT " template bonds\n",atom->nbonds);

        if (logfile)

          fprintf(logfile,"  " BIGINT_FORMAT " template bonds\n",atom->nbonds);

      }

      if (atom->nangles) {

        if (screen)

          fprintf(screen,"  " BIGINT_FORMAT " template angles\n",

                  atom->nangles);

        if (logfile)

          fprintf(logfile,"  " BIGINT_FORMAT " template angles\n",

                  atom->nangles);

      }

      if (atom->ndihedrals) {

        if (screen)

          fprintf(screen,"  " BIGINT_FORMAT " template dihedrals\n",

                  atom->nbonds);

        if (logfile)

          fprintf(logfile,"  " BIGINT_FORMAT " template bonds\n",

                  atom->ndihedrals);

      }

      if (atom->nimpropers) {

        if (screen)

          fprintf(screen,"  " BIGINT_FORMAT " template impropers\n",

                  atom->nimpropers);

        if (logfile)

          fprintf(logfile,"  " BIGINT_FORMAT " template impropers\n",

                  atom->nimpropers);

      }

      std::string mesg;



      if (atom->nbonds)

        mesg += fmt::format("  {} template bonds\n",atom->nbonds);

      if (atom->nangles)

        mesg += fmt::format("  {} template angles\n",atom->nangles);

      if (atom->ndihedrals)

        mesg += fmt::format("  {} template dihedrals\n",atom->ndihedrals);

      if (atom->nimpropers)

        mesg += fmt::format("  {} template impropers\n",atom->nimpropers);



      utils::logmesg(lmp,mesg);

    }

  }
@@ -914,14 +897,10 @@ void ReadData::command(int narg, char **arg) 
  // total time



  MPI_Barrier(world);

  double time2 = MPI_Wtime();



  if (comm->me == 0) {

    if (screen)

      fprintf(screen,"  read_data CPU = %g secs\n",time2-time1);

    if (logfile)

      fprintf(logfile,"  read_data CPU = %g secs\n",time2-time1);

  }

  if (comm->me == 0)

    utils::logmesg(lmp,fmt::format("  read_data CPU = {:.3f} secs\n",

                                   MPI_Wtime()-time1));

}



/* ----------------------------------------------------------------------
@@ -1225,10 +1204,7 @@ void ReadData::atoms() 
{

  int nchunk,eof;



  if (me == 0) {

    if (screen) fprintf(screen,"  reading atoms ...\n");

    if (logfile) fprintf(logfile,"  reading atoms ...\n");

  }

  if (me == 0) utils::logmesg(lmp,"  reading atoms ...\n");



  bigint nread = 0;
@@ -1247,10 +1223,7 @@ void ReadData::atoms() 
  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);

  bigint nassign = sum - (atom->natoms - natoms);



  if (me == 0) {

    if (screen) fprintf(screen,"  " BIGINT_FORMAT " atoms\n",nassign);

    if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " atoms\n",nassign);

  }

  if (me == 0) utils::logmesg(lmp,fmt::format("  {} atoms\n",nassign));



  if (sum != atom->natoms)

    error->all(FLERR,"Did not assign all atoms correctly");
@@ -1280,10 +1253,7 @@ void ReadData::velocities() 
{

  int nchunk,eof;



  if (me == 0) {

    if (screen) fprintf(screen,"  reading velocities ...\n");

    if (logfile) fprintf(logfile,"  reading velocities ...\n");

  }

  if (me == 0) utils::logmesg(lmp,"  reading velocities ...\n");



  int mapflag = 0;

  if (atom->map_style == 0) {
@@ -1307,10 +1277,7 @@ void ReadData::velocities() 
    atom->map_style = 0;

  }



  if (me == 0) {

    if (screen) fprintf(screen,"  " BIGINT_FORMAT " velocities\n",natoms);

    if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " velocities\n",natoms);

  }

  if (me == 0) utils::logmesg(lmp,fmt::format("  {} velocities\n",natoms));

}



/* ----------------------------------------------------------------------
@@ -1322,13 +1289,8 @@ void ReadData::bonds(int firstpass) 
  int nchunk,eof;



  if (me == 0) {

    if (firstpass) {

      if (screen) fprintf(screen,"  scanning bonds ...\n");

      if (logfile) fprintf(logfile,"  scanning bonds ...\n");

    } else {

      if (screen) fprintf(screen,"  reading bonds ...\n");

      if (logfile) fprintf(logfile,"  reading bonds ...\n");

    }

    if (firstpass) utils::logmesg(lmp,"  scanning bonds ...\n");

    else utils::logmesg(lmp,"  reading bonds ...\n");

  }



  // allocate count if firstpass
@@ -1363,10 +1325,8 @@ void ReadData::bonds(int firstpass) 
    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);

    if (addflag == NONE) maxall += atom->extra_bond_per_atom;



    if (me == 0) {

      if (screen) fprintf(screen,"  %d = max bonds/atom\n",maxall);

      if (logfile) fprintf(logfile,"  %d = max bonds/atom\n",maxall);

    }

    if (me == 0)

      utils::logmesg(lmp,fmt::format("  {} = max bonds/atom\n",maxall));



    if (addflag != NONE) {

      if (maxall > atom->bond_per_atom)
@@ -1387,10 +1347,8 @@ void ReadData::bonds(int firstpass) 
  int factor = 1;

  if (!force->newton_bond) factor = 2;



  if (me == 0) {

    if (screen) fprintf(screen,"  " BIGINT_FORMAT " bonds\n",sum/factor);

    if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " bonds\n",sum/factor);

  }

  if (me == 0)

    utils::logmesg(lmp,fmt::format("  {} bonds\n",sum/factor));



  if (sum != factor*nbonds)

    error->all(FLERR,"Bonds assigned incorrectly");
@@ -1405,13 +1363,8 @@ void ReadData::angles(int firstpass) 
  int nchunk,eof;



  if (me == 0) {

    if (firstpass) {

      if (screen) fprintf(screen,"  scanning angles ...\n");

      if (logfile) fprintf(logfile,"  scanning angles ...\n");

    } else {

      if (screen) fprintf(screen,"  reading angles ...\n");

      if (logfile) fprintf(logfile,"  reading angles ...\n");

    }

    if (firstpass) utils::logmesg(lmp,"  scanning angles ...\n");

    else utils::logmesg(lmp,"  reading angles ...\n");

  }



  // allocate count if firstpass
@@ -1446,10 +1399,8 @@ void ReadData::angles(int firstpass) 
    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);

    if (addflag == NONE) maxall += atom->extra_angle_per_atom;



    if (me == 0) {

      if (screen) fprintf(screen,"  %d = max angles/atom\n",maxall);

      if (logfile) fprintf(logfile,"  %d = max angles/atom\n",maxall);

    }

    if (me == 0)

      utils::logmesg(lmp,fmt::format("  {} = max angles/atom\n",maxall));



    if (addflag != NONE) {

      if (maxall > atom->angle_per_atom)
@@ -1470,10 +1421,8 @@ void ReadData::angles(int firstpass) 
  int factor = 1;

  if (!force->newton_bond) factor = 3;



  if (me == 0) {

    if (screen) fprintf(screen,"  " BIGINT_FORMAT " angles\n",sum/factor);

    if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " angles\n",sum/factor);

  }

  if (me == 0)

    utils::logmesg(lmp,fmt::format("  {} angles\n",sum/factor));



  if (sum != factor*nangles)

    error->all(FLERR,"Angles assigned incorrectly");
@@ -1488,13 +1437,8 @@ void ReadData::dihedrals(int firstpass) 
  int nchunk,eof;



  if (me == 0) {

    if (firstpass) {

      if (screen) fprintf(screen,"  scanning dihedrals ...\n");

      if (logfile) fprintf(logfile,"  scanning dihedrals ...\n");

    } else {

      if (screen) fprintf(screen,"  reading dihedrals ...\n");

      if (logfile) fprintf(logfile,"  reading dihedrals ...\n");

    }

    if (firstpass) utils::logmesg(lmp,"  scanning dihedrals ...\n");

    else utils::logmesg(lmp,"  reading dihedrals ...\n");

  }



  // allocate count if firstpass
@@ -1529,10 +1473,8 @@ void ReadData::dihedrals(int firstpass) 
    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);

    if (addflag == NONE) maxall += atom->extra_dihedral_per_atom;



    if (me == 0) {

      if (screen) fprintf(screen,"  %d = max dihedrals/atom\n",maxall);

      if (logfile) fprintf(logfile,"  %d = max dihedrals/atom\n",maxall);

    }

    if (me == 0)

      utils::logmesg(lmp,fmt::format("  {} = max dihedrals/atom\n",maxall));



    if (addflag != NONE) {

      if (maxall > atom->dihedral_per_atom)
@@ -1553,10 +1495,8 @@ void ReadData::dihedrals(int firstpass) 
  int factor = 1;

  if (!force->newton_bond) factor = 4;



  if (me == 0) {

    if (screen) fprintf(screen,"  " BIGINT_FORMAT " dihedrals\n",sum/factor);

    if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " dihedrals\n",sum/factor);

  }

  if (me == 0)

    utils::logmesg(lmp,fmt::format("  {} dihedrals\n",sum/factor));



  if (sum != factor*ndihedrals)

    error->all(FLERR,"Dihedrals assigned incorrectly");
@@ -1571,13 +1511,8 @@ void ReadData::impropers(int firstpass) 
  int nchunk,eof;



  if (me == 0) {

    if (firstpass) {

      if (screen) fprintf(screen,"  scanning impropers ...\n");

      if (logfile) fprintf(logfile,"  scanning impropers ...\n");

    } else {

      if (screen) fprintf(screen,"  reading impropers ...\n");

      if (logfile) fprintf(logfile,"  reading impropers ...\n");

    }

    if (firstpass) utils::logmesg(lmp,"  scanning impropers ...\n");

    else utils::logmesg(lmp,"  reading impropers ...\n");

  }



  // allocate count if firstpass
@@ -1612,10 +1547,8 @@ void ReadData::impropers(int firstpass) 
    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);

    if (addflag == NONE) maxall += atom->extra_improper_per_atom;



    if (me == 0) {

      if (screen) fprintf(screen,"  %d = max impropers/atom\n",maxall);

      if (logfile) fprintf(logfile,"  %d = max impropers/atom\n",maxall);

    }

    if (me == 0)

      utils::logmesg(lmp,fmt::format("  {} = max impropers/atom\n",maxall));



    if (addflag != NONE) {

      if (maxall > atom->improper_per_atom)
@@ -1636,10 +1569,8 @@ void ReadData::impropers(int firstpass) 
  int factor = 1;

  if (!force->newton_bond) factor = 4;



  if (me == 0) {

    if (screen) fprintf(screen,"  " BIGINT_FORMAT " impropers\n",sum/factor);

    if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " impropers\n",sum/factor);

  }

  if (me == 0)

    utils::logmesg(lmp,fmt::format("  {} impropers\n",sum/factor));



  if (sum != factor*nimpropers)

    error->all(FLERR,"Impropers assigned incorrectly");
@@ -1677,10 +1608,8 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type) 
    atom->map_style = 0;

  }



  if (me == 0) {

    if (screen) fprintf(screen,"  " BIGINT_FORMAT " %s\n",natoms,type);

    if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " %s\n",natoms,type);

  }

  if (me == 0)

    utils::logmesg(lmp,fmt::format("  {} {}\n",natoms,type));

}



/* ----------------------------------------------------------------------
@@ -1783,10 +1712,8 @@ void ReadData::bodies(int firstpass, AtomVec *ptr) 
    atom->map_style = 0;

  }



  if (me == 0 && firstpass) {

    if (screen) fprintf(screen,"  " BIGINT_FORMAT " bodies\n",natoms);

    if (logfile) fprintf(logfile,"  " BIGINT_FORMAT " bodies\n",natoms);

  }

  if (me == 0 && firstpass)

    utils::logmesg(lmp,fmt::format("  {} bodies\n",natoms));

}



/* ---------------------------------------------------------------------- */

src/read_dump.cpp

+9 −20
Original line number Diff line number Diff line
@@ -35,6 +35,7 @@ 
#include "error.h"

#include "memory.h"

#include "utils.h"

#include "fmt/format.h"



using namespace LAMMPS_NS;
@@ -165,26 +166,14 @@ void ReadDump::command(int narg, char **arg) 


  domain->print_box("  ");



  if (me == 0) {

    if (screen) {

      fprintf(screen,"  " BIGINT_FORMAT " atoms before read\n",natoms_prev);

      fprintf(screen,"  " BIGINT_FORMAT " atoms in snapshot\n",nsnap_all);

      fprintf(screen,"  " BIGINT_FORMAT " atoms purged\n",npurge_all);

      fprintf(screen,"  " BIGINT_FORMAT " atoms replaced\n",nreplace_all);

      fprintf(screen,"  " BIGINT_FORMAT " atoms trimmed\n",ntrim_all);

      fprintf(screen,"  " BIGINT_FORMAT " atoms added\n",nadd_all);

      fprintf(screen,"  " BIGINT_FORMAT " atoms after read\n",atom->natoms);

    }

    if (logfile) {

      fprintf(logfile,"  " BIGINT_FORMAT " atoms before read\n",natoms_prev);

      fprintf(logfile,"  " BIGINT_FORMAT " atoms in snapshot\n",nsnap_all);

      fprintf(logfile,"  " BIGINT_FORMAT " atoms purged\n",npurge_all);

      fprintf(logfile,"  " BIGINT_FORMAT " atoms replaced\n",nreplace_all);

      fprintf(logfile,"  " BIGINT_FORMAT " atoms trimmed\n",ntrim_all);

      fprintf(logfile,"  " BIGINT_FORMAT " atoms added\n",nadd_all);

      fprintf(logfile,"  " BIGINT_FORMAT " atoms after read\n",atom->natoms);

    }

  }

  if (me == 0)

    utils::logmesg(lmp, fmt::format("  {} atoms before read\n",natoms_prev)

                   + fmt::format("  {} atoms in snapshot\n",nsnap_all)

                   + fmt::format("  {} atoms purged\n",npurge_all)

                   + fmt::format("  {} atoms replaced\n",nreplace_all)

                   + fmt::format("  {} atoms trimmed\n",ntrim_all)

                   + fmt::format("  {} atoms added\n",nadd_all)

                   + fmt::format("  {} atoms after read\n",atom->natoms));

}



/* ---------------------------------------------------------------------- */

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