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

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

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()));
}
}