ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

(re-)add example uses of {fmt}

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-05-26 15:16:35 -04:00
parent 56cb761b04
commit b5b71bbb92
11 changed files with 144 additions and 204 deletions
Download Patch File Download Diff File Expand all files Collapse all files

23
src/create_atoms.cpp
View File

@ -38,6 +38,10 @@
#include "error.h" #include "error.h"
#include "memory.h" #include "memory.h"
#include <string>
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
@ -581,20 +585,11 @@ void CreateAtoms::command(int narg, char **arg)
// print status // print status
MPI_Barrier(world); MPI_Barrier(world);
double time2 = MPI_Wtime(); if (me == 0)
utils::logmesg(lmp, fmt::format("Created {} atoms\n"
if (me == 0) { " create_atoms CPU = {:<.3g} seconds\n",
if (screen) { atom->natoms - natoms_previous,
fprintf(screen,"Created " BIGINT_FORMAT " atoms\n", MPI_Wtime() - time1));
atom->natoms-natoms_previous);
fprintf(screen," create_atoms CPU = %g secs\n",time2-time1);
}
if (logfile) {
fprintf(logfile,"Created " BIGINT_FORMAT " atoms\n",
atom->natoms-natoms_previous);
fprintf(logfile," create_atoms CPU = %g secs\n",time2-time1);
}
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

36
src/force.cpp
View File

@ -15,6 +15,7 @@
#include <cstdlib> #include <cstdlib>
#include <cstring> #include <cstring>
#include <cctype> #include <cctype>
#include <string>
#include "style_bond.h" #include "style_bond.h"
#include "style_angle.h" #include "style_angle.h"
#include "style_dihedral.h" #include "style_dihedral.h"
@ -34,6 +35,7 @@
#include "kspace.h" #include "kspace.h"
#include "error.h" #include "error.h"
#include "utils.h" #include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -945,10 +947,9 @@ double Force::numeric(const char *file, int line, char *str)
if (isdigit(str[i])) continue; if (isdigit(str[i])) continue;
if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue; if (str[i] == '-' || str[i] == '+' || str[i] == '.') continue;
if (str[i] == 'e' || str[i] == 'E') continue; if (str[i] == 'e' || str[i] == 'E') continue;
char msg[256]; std::string msg = fmt::format("Expected floating point parameter "
snprintf(msg,256,"Expected floating point parameter instead of " "instead of '{}' in input script or data file",str);
"'%s' in input script or data file",str); error->all(file,line,msg.c_str());
error->all(file,line,msg);
} }
return atof(str); return atof(str);
@ -971,10 +972,9 @@ int Force::inumeric(const char *file, int line, char *str)
for (int i = 0; i < n; i++) { for (int i = 0; i < n; i++) {
if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
char msg[256]; std::string msg = fmt::format("Expected integer parameter instead "
snprintf(msg,256,"Expected integer parameter instead of " "of '{}' in input script or data file",str);
"'%s' in input script or data file",str); error->all(file,line,msg.c_str());
error->all(file,line,msg);
} }
return atoi(str); return atoi(str);
@ -997,10 +997,9 @@ bigint Force::bnumeric(const char *file, int line, char *str)
for (int i = 0; i < n; i++) { for (int i = 0; i < n; i++) {
if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
char msg[256]; std::string msg = fmt::format("Expected integer parameter instead "
snprintf(msg,256,"Expected integer parameter instead of " "of '{}' in input script or data file",str);
"'%s' in input script or data file",str); error->all(file,line,msg.c_str());
error->all(file,line,msg);
} }
return ATOBIGINT(str); return ATOBIGINT(str);
@ -1023,10 +1022,9 @@ tagint Force::tnumeric(const char *file, int line, char *str)
for (int i = 0; i < n; i++) { for (int i = 0; i < n; i++) {
if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue; if (isdigit(str[i]) || str[i] == '-' || str[i] == '+') continue;
char msg[256]; std::string msg = fmt::format("Expected integer parameter instead "
snprintf(msg,256,"Expected integer parameter instead of " "of '{}' in input script or data file",str);
"'%s' in input script or data file",str); error->all(file,line,msg.c_str());
error->all(file,line,msg);
} }
return ATOTAGINT(str); return ATOTAGINT(str);
@ -1129,10 +1127,8 @@ void Force::potential_date(FILE *fp, const char *name)
if (strcmp(word,"DATE:") == 0) { if (strcmp(word,"DATE:") == 0) {
word = strtok(NULL," \t\n\r\f"); word = strtok(NULL," \t\n\r\f");
if (word == NULL) return; if (word == NULL) return;
if (screen) utils::logmesg(lmp,fmt::format("Reading potential "
fprintf(screen,"Reading potential file %s with DATE: %s\n",name,word); "file {} with DATE: {}",name,word));
if (logfile)
fprintf(logfile,"Reading potential file %s with DATE: %s\n",name,word);
return; return;
} }
word = strtok(NULL," \t\n\r\f"); word = strtok(NULL," \t\n\r\f");

25
src/read_restart.cpp
View File

@ -36,6 +36,7 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h" #include "utils.h"
#include "fmt/format.h"
#include "lmprestart.h" #include "lmprestart.h"
@ -498,36 +499,24 @@ void ReadRestart::command(int narg, char **arg)
bigint nblocal = atom->nlocal; bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (me == 0) { if (me == 0)
if (screen) fprintf(screen," " BIGINT_FORMAT " atoms\n",natoms); utils::logmesg(lmp,fmt::format(" {} atoms\n",natoms));
if (logfile) fprintf(logfile," " BIGINT_FORMAT " atoms\n",natoms);
}
if (natoms != atom->natoms) if (natoms != atom->natoms)
error->all(FLERR,"Did not assign all restart atoms correctly"); error->all(FLERR,"Did not assign all restart atoms correctly");
if (me == 0) { if (me == 0) {
if (atom->nbonds) { if (atom->nbonds) {
if (screen) fprintf(screen," " BIGINT_FORMAT " bonds\n",atom->nbonds); utils::logmesg(lmp,fmt::format(" {} bonds\n",atom->nbonds));
if (logfile) fprintf(logfile," " BIGINT_FORMAT " bonds\n",atom->nbonds);
} }
if (atom->nangles) { if (atom->nangles) {
if (screen) fprintf(screen," " BIGINT_FORMAT " angles\n", utils::logmesg(lmp,fmt::format(" {} angles\n",atom->nangles));
atom->nangles);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " angles\n",
atom->nangles);
} }
if (atom->ndihedrals) { if (atom->ndihedrals) {
if (screen) fprintf(screen," " BIGINT_FORMAT " dihedrals\n", utils::logmesg(lmp,fmt::format(" {} dihedrals\n",atom->ndihedrals));
atom->ndihedrals);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " dihedrals\n",
atom->ndihedrals);
} }
if (atom->nimpropers) { if (atom->nimpropers) {
if (screen) fprintf(screen," " BIGINT_FORMAT " impropers\n", utils::logmesg(lmp,fmt::format(" {} impropers\n",atom->nimpropers));
atom->nimpropers);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " impropers\n",
atom->nimpropers);
} }
} }

23
src/replicate.cpp
View File

@ -23,6 +23,8 @@
#include "accelerator_kokkos.h" #include "accelerator_kokkos.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -733,8 +735,7 @@ void Replicate::command(int narg, char **arg)
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world); MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (me == 0) { if (me == 0) {
if (screen) fprintf(screen," " BIGINT_FORMAT " atoms\n",natoms); utils::logmesg(lmp,fmt::format(" {} atoms\n",natoms));
if (logfile) fprintf(logfile," " BIGINT_FORMAT " atoms\n",natoms);
} }
if (natoms != atom->natoms) if (natoms != atom->natoms)
@ -742,26 +743,16 @@ void Replicate::command(int narg, char **arg)
if (me == 0) { if (me == 0) {
if (atom->nbonds) { if (atom->nbonds) {
if (screen) fprintf(screen," " BIGINT_FORMAT " bonds\n",atom->nbonds); utils::logmesg(lmp,fmt::format(" {} bonds\n",atom->nbonds));
if (logfile) fprintf(logfile," " BIGINT_FORMAT " bonds\n",atom->nbonds);
} }
if (atom->nangles) { if (atom->nangles) {
if (screen) fprintf(screen," " BIGINT_FORMAT " angles\n", utils::logmesg(lmp,fmt::format(" {} angles\n",atom->nangles));
atom->nangles);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " angles\n",
atom->nangles);
} }
if (atom->ndihedrals) { if (atom->ndihedrals) {
if (screen) fprintf(screen," " BIGINT_FORMAT " dihedrals\n", utils::logmesg(lmp,fmt::format(" {} dihedrals\n",atom->ndihedrals));
atom->ndihedrals);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " dihedrals\n",
atom->ndihedrals);
} }
if (atom->nimpropers) { if (atom->nimpropers) {
if (screen) fprintf(screen," " BIGINT_FORMAT " impropers\n", utils::logmesg(lmp,fmt::format(" {} impropers\n",atom->nimpropers));
atom->nimpropers);
if (logfile) fprintf(logfile," " BIGINT_FORMAT " impropers\n",
atom->nimpropers);
} }
} }

6
src/reset_ids.cpp
View File

@ -20,6 +20,7 @@
#include "special.h" #include "special.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "utils.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -40,10 +41,7 @@ void ResetIDs::command(int narg, char ** /* arg */)
// NOTE: check if any fixes exist which store atom IDs? // NOTE: check if any fixes exist which store atom IDs?
// if so, this operation will mess up the fix // if so, this operation will mess up the fix
if (comm->me == 0) { if (comm->me == 0) utils::logmesg(lmp,"Resetting atom IDs ...\n");
if (screen) fprintf(screen,"Resetting atom IDs ...\n");
if (logfile) fprintf(logfile,"Resetting atom IDs ...\n");
}
// create an atom map if one doesn't exist already // create an atom map if one doesn't exist already

76
src/respa.cpp
View File

@ -17,6 +17,7 @@
#include "respa.h" #include "respa.h"
#include <cstring> #include <cstring>
#include <string>
#include "neighbor.h" #include "neighbor.h"
#include "atom.h" #include "atom.h"
#include "atom_vec.h" #include "atom_vec.h"
@ -38,6 +39,7 @@
#include "error.h" #include "error.h"
#include "utils.h" #include "utils.h"
#include "pair_hybrid.h" #include "pair_hybrid.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -192,44 +194,23 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) :
// print respa levels // print respa levels
if (comm->me == 0) { if (comm->me == 0) {
if (screen) { std::string mesg = "Respa levels:\n";
fprintf(screen,"Respa levels:\n");
for (int i = 0; i < nlevels; i++) { for (int i = 0; i < nlevels; i++) {
fprintf(screen," %d =",i+1); mesg += fmt::format(" {} =",i+1);
if (level_bond == i) fprintf(screen," bond"); if (level_bond == i) mesg += " bond";
if (level_angle == i) fprintf(screen," angle"); if (level_angle == i) mesg += " angle";
if (level_dihedral == i) fprintf(screen," dihedral"); if (level_dihedral == i) mesg += " dihedral";
if (level_improper == i) fprintf(screen," improper"); if (level_improper == i) mesg += " improper";
if (level_pair == i) fprintf(screen," pair"); if (level_pair == i) mesg += " pair";
if (level_inner == i) fprintf(screen," pair-inner"); if (level_inner == i) mesg += " pair-inner";
if (level_middle == i) fprintf(screen," pair-middle"); if (level_middle == i) mesg += " pair-middle";
if (level_outer == i) fprintf(screen," pair-outer"); if (level_outer == i) mesg += " pair-outer";
for (int j=0;j<nhybrid_styles;j++) { for (int j=0; j < nhybrid_styles; j++)
if (hybrid_level[j] == i) fprintf(screen, " hybrid-%d",j+1); if (hybrid_level[j] == i) mesg += fmt::format(" hybrid-{}",j+1);
} if (level_kspace == i) mesg += " kspace";
if (level_kspace == i) fprintf(screen," kspace"); mesg += "\n";
fprintf(screen,"\n");
}
}
if (logfile) {
fprintf(logfile,"Respa levels:\n");
for (int i = 0; i < nlevels; i++) {
fprintf(logfile," %d =",i+1);
if (level_bond == i) fprintf(logfile," bond");
if (level_angle == i) fprintf(logfile," angle");
if (level_dihedral == i) fprintf(logfile," dihedral");
if (level_improper == i) fprintf(logfile," improper");
if (level_pair == i) fprintf(logfile," pair");
if (level_inner == i) fprintf(logfile," pair-inner");
if (level_middle == i) fprintf(logfile," pair-middle");
if (level_outer == i) fprintf(logfile," pair-outer");
for (int j=0;j<nhybrid_styles;j++) {
if (hybrid_level[j] == i) fprintf(logfile, " hybrid-%d",j+1);
}
if (level_kspace == i) fprintf(logfile," kspace");
fprintf(logfile,"\n");
}
} }
utils::logmesg(lmp,mesg);
} }
// check that levels are in correct order // check that levels are in correct order
@ -400,22 +381,25 @@ void Respa::init()
void Respa::setup(int flag) void Respa::setup(int flag)
{ {
if (comm->me == 0 && screen) { if (comm->me == 0 && screen) {
fprintf(screen,"Setting up r-RESPA run ...\n"); std::string mesg = "Setting up r-RESPA run ...\n";
if (flag) { if (flag) {
fprintf(screen," Unit style : %s\n", update->unit_style); mesg += fmt::format(" Unit style : {}\n",update->unit_style);
fprintf(screen," Current step : " BIGINT_FORMAT "\n", mesg += fmt::format(" Current step : {}\n", update->ntimestep);
update->ntimestep);
fprintf(screen," Time steps :"); mesg += " Time steps :";
for (int ilevel=0; ilevel < nlevels; ++ilevel) for (int ilevel=0; ilevel < nlevels; ++ilevel)
fprintf(screen," %d:%g",ilevel+1, step[ilevel]); mesg += fmt::format(" {}:{}",ilevel+1, step[ilevel]);
fprintf(screen,"\n r-RESPA fixes :");
mesg += "\n r-RESPA fixes :";
for (int l=0; l < modify->n_post_force_respa; ++l) { for (int l=0; l < modify->n_post_force_respa; ++l) {
Fix *f = modify->fix[modify->list_post_force_respa[l]]; Fix *f = modify->fix[modify->list_post_force_respa[l]];
if (f->respa_level >= 0) if (f->respa_level >= 0)
fprintf(screen," %d:%s[%s]", mesg += fmt::format(" {}:{}[{}]",
MIN(f->respa_level+1,nlevels),f->style,f->id); MIN(f->respa_level+1,nlevels),
f->style,f->id);
} }
fprintf(screen,"\n"); mesg += "\n";
fputs(mesg.c_str(),screen);
timer->print_timeout(screen); timer->print_timeout(screen);
} }
} }

21
src/set.cpp
View File

@ -36,6 +36,8 @@
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "modify.h" #include "modify.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
@ -601,23 +603,12 @@ void Set::command(int narg, char **arg)
MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
if (comm->me == 0) { if (comm->me == 0) {
if (screen) {
if (strcmp(arg[origarg],"cc") == 0) if (strcmp(arg[origarg],"cc") == 0)
fprintf(screen," %d settings made for %s index %s\n", utils::logmesg(lmp,fmt::format(" {} settings made for {} index {}",
allcount,arg[origarg],arg[origarg+1]); allcount,arg[origarg],arg[origarg+1]));
else else
fprintf(screen," %d settings made for %s\n", utils::logmesg(lmp,fmt::format(" {} settings made for {}",
allcount,arg[origarg]); allcount,arg[origarg]));
}
if (logfile) {
if (strcmp(arg[origarg],"cc") == 0)
fprintf(logfile," %d settings made for %s index %s\n",
allcount,arg[origarg],arg[origarg+1]);
else
fprintf(logfile," %d settings made for %s\n",
allcount,arg[origarg]);
}
} }
} }

87
src/special.cpp
View File

@ -22,6 +22,8 @@
#include "accelerator_kokkos.h" // IWYU pragma: export #include "accelerator_kokkos.h" // IWYU pragma: export
#include "atom_masks.h" #include "atom_masks.h"
#include "memory.h" #include "memory.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -60,9 +62,9 @@ void Special::build()
if (me == 0 && screen) { if (me == 0 && screen) {
const double * const special_lj = force->special_lj; const double * const special_lj = force->special_lj;
const double * const special_coul = force->special_coul; const double * const special_coul = force->special_coul;
fprintf(screen,"Finding 1-2 1-3 1-4 neighbors ...\n" fmt::print(screen,"Finding 1-2 1-3 1-4 neighbors ...\n"
" special bond factors lj: %-10g %-10g %-10g\n" " special bond factors lj: {:<10g} {:<10g} {:<10g}\n"
" special bond factors coul: %-10g %-10g %-10g\n", " special bond factors coul: {:<10g} {:<10g} {:<10g}\n",
special_lj[1],special_lj[2],special_lj[3], special_lj[1],special_lj[2],special_lj[3],
special_coul[1],special_coul[2],special_coul[3]); special_coul[1],special_coul[2],special_coul[3]);
} }
@ -90,10 +92,8 @@ void Special::build()
// print max # of 1-2 neighbors // print max # of 1-2 neighbors
if (me == 0) { if (me == 0)
if (screen) fprintf(screen," %d = max # of 1-2 neighbors\n",maxall); utils::logmesg(lmp,fmt::format(" {} = max # of 1-2 neighbors\n",maxall));
if (logfile) fprintf(logfile," %d = max # of 1-2 neighbors\n",maxall);
}
// done if special_bond weights for 1-3, 1-4 are set to 1.0 // done if special_bond weights for 1-3, 1-4 are set to 1.0
@ -115,10 +115,8 @@ void Special::build()
// print max # of 1-3 neighbors // print max # of 1-3 neighbors
if (me == 0) { if (me == 0)
if (screen) fprintf(screen," %d = max # of 1-3 neighbors\n",maxall); utils::logmesg(lmp,fmt::format(" {} = max # of 1-3 neighbors\n",maxall));
if (logfile) fprintf(logfile," %d = max # of 1-3 neighbors\n",maxall);
}
// done if special_bond weights for 1-4 are set to 1.0 // done if special_bond weights for 1-4 are set to 1.0
@ -140,10 +138,8 @@ void Special::build()
// print max # of 1-4 neighbors // print max # of 1-4 neighbors
if (me == 0) { if (me == 0)
if (screen) fprintf(screen," %d = max # of 1-4 neighbors\n",maxall); utils::logmesg(lmp,fmt::format(" {} = max # of 1-4 neighbors\n",maxall));
if (logfile) fprintf(logfile," %d = max # of 1-4 neighbors\n",maxall);
}
// finish processing the onetwo, onethree, onefour lists // finish processing the onetwo, onethree, onefour lists
@ -694,12 +690,9 @@ void Special::combine()
force->special_extra = 0; force->special_extra = 0;
if (me == 0) { if (me == 0)
if (screen) utils::logmesg(lmp,fmt::format(" {} = max # of special "
fprintf(screen," %d = max # of special neighbors\n",atom->maxspecial); "neighbors\n",atom->maxspecial));
if (logfile)
fprintf(logfile," %d = max # of special neighbors\n",atom->maxspecial);
}
if (lmp->kokkos) { if (lmp->kokkos) {
AtomKokkos* atomKK = (AtomKokkos*) atom; AtomKokkos* atomKK = (AtomKokkos*) atom;
@ -800,14 +793,9 @@ void Special::angle_trim()
double allcount; double allcount;
MPI_Allreduce(&onethreecount,&allcount,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&onethreecount,&allcount,1,MPI_DOUBLE,MPI_SUM,world);
if (me == 0) { if (me == 0)
if (screen) utils::logmesg(lmp,fmt::format(" {} = # of 1-3 neighbors "
fprintf(screen, "before angle trim\n",allcount));
" %g = # of 1-3 neighbors before angle trim\n",allcount);
if (logfile)
fprintf(logfile,
" %g = # of 1-3 neighbors before angle trim\n",allcount);
}
// if angles or dihedrals are defined // if angles or dihedrals are defined
// rendezvous angle 1-3 and dihedral 1-3,2-4 pairs // rendezvous angle 1-3 and dihedral 1-3,2-4 pairs
@ -1035,14 +1023,9 @@ void Special::angle_trim()
for (i = 0; i < nlocal; i++) onethreecount += nspecial[i][1]; for (i = 0; i < nlocal; i++) onethreecount += nspecial[i][1];
MPI_Allreduce(&onethreecount,&allcount,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&onethreecount,&allcount,1,MPI_DOUBLE,MPI_SUM,world);
if (me == 0) { if (me == 0)
if (screen) utils::logmesg(lmp,fmt::format(" {} = # of 1-3 neighbors "
fprintf(screen, "after angle trim\n",allcount));
" %g = # of 1-3 neighbors after angle trim\n",allcount);
if (logfile)
fprintf(logfile,
" %g = # of 1-3 neighbors after angle trim\n",allcount);
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -1070,14 +1053,9 @@ void Special::dihedral_trim()
double allcount; double allcount;
MPI_Allreduce(&onefourcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&onefourcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world);
if (me == 0) { if (me == 0)
if (screen) utils::logmesg(lmp,fmt::format(" {} = # of 1-4 neighbors "
fprintf(screen, "before dihedral trim\n",allcount));
" %g = # of 1-4 neighbors before dihedral trim\n",allcount);
if (logfile)
fprintf(logfile,
" %g = # of 1-4 neighbors before dihedral trim\n",allcount);
}
// if dihedrals are defined, rendezvous the dihedral 1-4 pairs // if dihedrals are defined, rendezvous the dihedral 1-4 pairs
@ -1219,14 +1197,9 @@ void Special::dihedral_trim()
for (i = 0; i < nlocal; i++) onefourcount += nspecial[i][2]; for (i = 0; i < nlocal; i++) onefourcount += nspecial[i][2];
MPI_Allreduce(&onefourcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&onefourcount,&allcount,1,MPI_DOUBLE,MPI_SUM,world);
if (me == 0) { if (me == 0)
if (screen) utils::logmesg(lmp,fmt::format(" {} = # of 1-4 neighbors "
fprintf(screen, "after dihedral trim\n",allcount));
" %g = # of 1-4 neighbors after dihedral trim\n",allcount);
if (logfile)
fprintf(logfile,
" %g = # of 1-4 neighbors after dihedral trim\n",allcount);
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -1340,9 +1313,7 @@ void Special::fix_alteration()
void Special::timer_output(double time1) void Special::timer_output(double time1)
{ {
double time2 = MPI_Wtime(); if (comm->me == 0)
if (comm->me == 0) { utils::logmesg(lmp,fmt::format(" special bonds CPU = {:<.3g} secs\n",
if (screen) fprintf(screen," special bonds CPU = %g secs\n",time2-time1); MPI_Wtime()-time1));
if (logfile) fprintf(logfile," special bonds CPU = %g secs\n",time2-time1);
}
} }

21
src/utils.cpp
View File

@ -16,6 +16,7 @@
#include <cstdlib> #include <cstdlib>
#include "lammps.h" #include "lammps.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
#if defined(__linux__) #if defined(__linux__)
#include <unistd.h> // for readlink #include <unistd.h> // for readlink
@ -84,6 +85,19 @@ bool utils::strmatch(std::string text, std::string pattern)
return (pos >= 0); return (pos >= 0);
} }
/* This simplifies the repetitive task of outputting some
* message to both the screen and/or the log file. In combination
* with using fmt::format(), which returns the formatted text
* in a std::string() instance, this can be used to reduce
* operations previously requiring several lines of code to
* a single statement. */
void utils::logmesg(LAMMPS *lmp, const std::string &mesg)
{
if (lmp->screen) fputs(mesg.c_str(), lmp->screen);
if (lmp->logfile) fputs(mesg.c_str(), lmp->logfile);
}
/** \brief try to detect pathname from FILE pointer. Currently only supported on Linux, otherwise will report "(unknown)". /** \brief try to detect pathname from FILE pointer. Currently only supported on Linux, otherwise will report "(unknown)".
* *
* \param buf storage buffer for pathname. output will be truncated if not large enough * \param buf storage buffer for pathname. output will be truncated if not large enough
@ -167,14 +181,15 @@ void utils::sfread(const char *srcname, int srcline, void *s, size_t size,
/* ------------------------------------------------------------------ */ /* ------------------------------------------------------------------ */
std::string utils::check_packages_for_style(std::string style, std::string utils::check_packages_for_style(const std::string &style,
std::string name, LAMMPS *lmp) const std::string &name,
LAMMPS *lmp)
{ {
std::string errmsg = "Unrecognized " + style + " style '" + name + "'"; std::string errmsg = "Unrecognized " + style + " style '" + name + "'";
const char *pkg = lmp->match_style(style.c_str(),name.c_str()); const char *pkg = lmp->match_style(style.c_str(),name.c_str());
if (pkg) { if (pkg) {
errmsg += " is part of the " + std::string(pkg) + " package"; errmsg += fmt::format(" is part of the {} package",pkg);
if (lmp->is_installed_pkg(pkg)) if (lmp->is_installed_pkg(pkg))
errmsg += ", but seems to be missing because of a dependency"; errmsg += ", but seems to be missing because of a dependency";
else else

11
src/utils.h
View File

@ -36,6 +36,13 @@ namespace LAMMPS_NS {
*/ */
bool strmatch(std::string text, std::string pattern); bool strmatch(std::string text, std::string pattern);
/** \brief Send message to screen and logfile, if available
*
* \param lmp pointer to LAMMPS class instance
* \param mesg message to be printed
*/
void logmesg(LAMMPS *lmp, const std::string &mesg);
/** \brief safe wrapper around fgets() which aborts on errors /** \brief safe wrapper around fgets() which aborts on errors
* or EOF and prints a suitable error message to help debugging * or EOF and prints a suitable error message to help debugging
* *
@ -72,8 +79,8 @@ namespace LAMMPS_NS {
* \param lmp pointer to top-level LAMMPS class instance * \param lmp pointer to top-level LAMMPS class instance
* \return string usable for error messages * \return string usable for error messages
*/ */
std::string check_packages_for_style(std::string style, std::string check_packages_for_style(const std::string &style,
std::string name, LAMMPS *lmp); const std::string &name, LAMMPS *lmp);
/** \brief Convert a string to a floating point number while checking /** \brief Convert a string to a floating point number while checking
if it is a valid floating point or integer number if it is a valid floating point or integer number

9
src/verlet.cpp
View File

@ -13,6 +13,7 @@
#include "verlet.h" #include "verlet.h"
#include <cstring> #include <cstring>
#include <string>
#include "neighbor.h" #include "neighbor.h"
#include "domain.h" #include "domain.h"
#include "comm.h" #include "comm.h"
@ -30,6 +31,7 @@
#include "modify.h" #include "modify.h"
#include "timer.h" #include "timer.h"
#include "error.h" #include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -87,9 +89,10 @@ void Verlet::setup(int flag)
if (comm->me == 0 && screen) { if (comm->me == 0 && screen) {
fprintf(screen,"Setting up Verlet run ...\n"); fprintf(screen,"Setting up Verlet run ...\n");
if (flag) { if (flag) {
fprintf(screen," Unit style : %s\n",update->unit_style); fmt::print(screen," Unit style : {}\n"
fprintf(screen," Current step : " BIGINT_FORMAT "\n",update->ntimestep); " Current step : {}\n"
fprintf(screen," Time step : %g\n",update->dt); " Time step : {}\n",
update->unit_style,update->ntimestep,update->dt);
timer->print_timeout(screen); timer->print_timeout(screen);
} }
} }