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more output cleanup in MISC, MLIAP, MOLECULE, and POEMS

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This commit is contained in:
Axel Kohlmeyer
2020-06-29 11:47:11 -04:00
parent 5e183ecb33
commit 96d943513e
8 changed files with 61 additions and 88 deletions
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10
src/MISC/fix_deposit.cpp
View File

@ -31,6 +31,7 @@
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -286,12 +287,9 @@ void FixDeposit::init()
} else maxradinsert = 0.5;
double separation = MAX(2.0*maxradinsert,maxradall+maxradinsert);
if (sqrt(nearsq) < separation && comm->me == 0) {
char str[128];
sprintf(str,"Fix deposit near setting < possible overlap separation %g",
separation);
error->warning(FLERR,str);
}
if (sqrt(nearsq) < separation && comm->me == 0)
error->warning(FLERR,fmt::format("Fix deposit near setting < possible "
"overlap separation {}",separation));
}
}

23
src/MISC/fix_orient_bcc.cpp
View File

@ -23,6 +23,7 @@
#include <cstring>
#include <cstdlib>
#include <mpi.h>
#include <string>
#include "atom.h"
#include "update.h"
#include "respa.h"
@ -35,6 +36,8 @@
#include "citeme.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -450,20 +453,12 @@ void FixOrientBCC::post_force(int /*vflag*/)
MPI_Allreduce(&maxcount,&max,1,MPI_INT,MPI_MAX,world);
if (me == 0) {
if (screen) fprintf(screen,
"orient step " BIGINT_FORMAT ": " BIGINT_FORMAT
" atoms have %d neighbors\n",
update->ntimestep,atom->natoms,total);
if (logfile) fprintf(logfile,
"orient step " BIGINT_FORMAT ": " BIGINT_FORMAT
" atoms have %d neighbors\n",
update->ntimestep,atom->natoms,total);
if (screen)
fprintf(screen," neighs: min = %d, max = %d, ave = %g\n",
min,max,ave);
if (logfile)
fprintf(logfile," neighs: min = %d, max = %d, ave = %g\n",
min,max,ave);
std::string mesg = fmt::format("orient step {}: {} atoms have {} "
"neighbors\n", update->ntimestep,
atom->natoms,total);
mesg += fmt::format(" neighs: min = {}, max ={}, ave = {}\n",
min,max,ave);
utils::logmesg(lmp,mesg);
}
}
}

23
src/MISC/fix_orient_fcc.cpp
View File

@ -20,6 +20,7 @@
#include <cstring>
#include <cstdlib>
#include <mpi.h>
#include <string>
#include "atom.h"
#include "update.h"
#include "respa.h"
@ -32,6 +33,8 @@
#include "citeme.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -448,20 +451,12 @@ void FixOrientFCC::post_force(int /*vflag*/)
MPI_Allreduce(&maxcount,&max,1,MPI_INT,MPI_MAX,world);
if (me == 0) {
if (screen) fprintf(screen,
"orient step " BIGINT_FORMAT ": " BIGINT_FORMAT
" atoms have %d neighbors\n",
update->ntimestep,atom->natoms,total);
if (logfile) fprintf(logfile,
"orient step " BIGINT_FORMAT ": " BIGINT_FORMAT
" atoms have %d neighbors\n",
update->ntimestep,atom->natoms,total);
if (screen)
fprintf(screen," neighs: min = %d, max = %d, ave = %g\n",
min,max,ave);
if (logfile)
fprintf(logfile," neighs: min = %d, max = %d, ave = %g\n",
min,max,ave);
std::string mesg = fmt::format("orient step {}: {} atoms have {} "
"neighbors\n", update->ntimestep,
atom->natoms,total);
mesg += fmt::format(" neighs: min = {}, max ={}, ave = {}\n",
min,max,ave);
utils::logmesg(lmp,mesg);
}
}
}

23
src/MISC/fix_ttm.cpp
View File

@ -29,6 +29,8 @@
#include "random_mars.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -66,25 +68,22 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
nynodes = force->inumeric(FLERR,arg[11]);
nznodes = force->inumeric(FLERR,arg[12]);
fpr = fopen(arg[13],"r");
if (fpr == NULL) {
char str[128];
snprintf(str,128,"Cannot open file %s",arg[13]);
error->one(FLERR,str);
if (comm->me == 0) {
fpr = fopen(arg[13],"r");
if (fpr == NULL)
error->all(FLERR,fmt::format("Cannot open input file {}: {}",
arg[13], utils::getsyserror()));
}
nfileevery = force->inumeric(FLERR,arg[14]);
if (nfileevery) {
if (narg != 16) error->all(FLERR,"Illegal fix ttm command");
MPI_Comm_rank(world,&me);
if (me == 0) {
if (comm->me == 0) {
fp = fopen(arg[15],"w");
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open fix ttm file %s",arg[15]);
error->one(FLERR,str);
}
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open output file {}: {}",
arg[15], utils::getsyserror()));
}
}

8
src/MLIAP/mliap_descriptor_snap.cpp
View File

@ -302,11 +302,9 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename)
FILE *fpparam;
if (comm->me == 0) {
fpparam = force->open_potential(paramfilename);
if (fpparam == NULL) {
char str[128];
snprintf(str,128,"Cannot open SNAP parameter file %s",paramfilename);
error->one(FLERR,str);
}
if (fpparam == NULL)
error->one(FLERR,fmt::format("Cannot open SNAP parameter file {}: {}",
paramfilename, utils::getsyserror()));
}
char line[MAXLINE],*ptr;

9
src/MLIAP/mliap_model.cpp
View File

@ -22,6 +22,7 @@
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -63,11 +64,9 @@ void MLIAPModel::read_coeffs(char *coefffilename)
FILE *fpcoeff;
if (comm->me == 0) {
fpcoeff = force->open_potential(coefffilename);
if (fpcoeff == NULL) {
char str[128];
snprintf(str,128,"Cannot open MLIAPModel coefficient file %s",coefffilename);
error->one(FLERR,str);
}
if (fpcoeff == NULL)
error->one(FLERR,fmt::format("Cannot open MLIAPModel coeff file {}: {}",
coefffilename,utils::getsyserror()));
}
char line[MAXLINE],*ptr;

34
src/MOLECULE/fix_cmap.cpp
View File

@ -42,6 +42,7 @@
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -253,17 +254,12 @@ void FixCMAP::pre_neighbor()
atom5 = atom->map(crossterm_atom5[i][m]);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 ||
atom4 == -1 || atom5 == -1) {
char str[128];
sprintf(str,"CMAP atoms "
TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT
" missing on proc %d at step " BIGINT_FORMAT,
crossterm_atom1[i][m],crossterm_atom2[i][m],
crossterm_atom3[i][m],crossterm_atom4[i][m],
crossterm_atom5[i][m],me,update->ntimestep);
error->one(FLERR,str);
}
atom4 == -1 || atom5 == -1)
error->one(FLERR,fmt::format("CMAP atoms {} {} {} {} {} missing on "
"proc {} at step {}",
crossterm_atom1[i][m],crossterm_atom2[i][m],
crossterm_atom3[i][m],crossterm_atom4[i][m],
crossterm_atom5[i][m],me,update->ntimestep));
atom1 = domain->closest_image(i,atom1);
atom2 = domain->closest_image(i,atom2);
atom3 = domain->closest_image(i,atom3);
@ -638,11 +634,10 @@ void FixCMAP::read_grid_map(char *cmapfile)
FILE *fp = NULL;
if (comm->me == 0) {
fp = force->open_potential(cmapfile);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open fix cmap file %s",cmapfile);
error->one(FLERR,str);
}
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open fix cmap file {}: {}",
cmapfile, utils::getsyserror()));
}
for (int ix1 = 0; ix1 < 6; ix1++)
@ -1070,11 +1065,8 @@ void FixCMAP::read_data_section(char *keyword, int n, char *buf,
int nwords = utils::count_words(utils::trim_comment(buf));
*next = '\n';
if (nwords != 7) {
char str[128];
snprintf(str,128,"Incorrect %s format in data file",keyword);
error->all(FLERR,str);
}
if (nwords != 7)
error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword));
// loop over lines of CMAP crossterms
// tokenize the line into values

19
src/POEMS/fix_poems.cpp
View File

@ -34,6 +34,8 @@
#include "citeme.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -275,14 +277,9 @@ FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
for (ibody = 0; ibody < nbody; ibody++) nsum += nrigid[ibody];
nsum -= njoint;
if (me == 0) {
if (screen)
fprintf(screen,"%d clusters, %d bodies, %d joints, %d atoms\n",
ncluster,nbody,njoint,nsum);
if (logfile)
fprintf(logfile,"%d clusters, %d bodies, %d joints, %d atoms\n",
ncluster,nbody,njoint,nsum);
}
if (me == 0)
utils::logmesg(lmp,fmt::format("{} clusters, {} bodies, {} joints, {} atoms\n",
ncluster,nbody,njoint,nsum));
}
/* ----------------------------------------------------------------------
@ -366,9 +363,9 @@ void FixPOEMS::init()
if (strcmp(modify->fix[i]->style,"poems") == 0) pflag = 1;
if (pflag && (modify->fmask[i] & POST_FORCE) &&
!modify->fix[i]->rigid_flag) {
char str[128];
snprintf(str,128,"Fix %s alters forces after fix poems",modify->fix[i]->id);
error->warning(FLERR,str);
if (comm->me == 0)
error->warning(FLERR,std::string("Fix ") + modify->fix[i]->id
+ std::string(" alters forces after fix poems"));
}
}
}