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remove TAGINT_FORMAT from ntopo styles

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This commit is contained in:
Axel Kohlmeyer
2020-06-05 08:45:18 -04:00
parent 0ee1393955
commit d874e8a2be
12 changed files with 119 additions and 187 deletions
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33
src/ntopo_improper_template.cpp
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@ -23,6 +23,7 @@
#include "molecule.h"
#include "memory.h"
#include "error.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -78,25 +79,20 @@ void NTopoImproperTemplate::build()
atom4 = atom->map(improper_atom4[iatom][m]+tagprev);
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
nmissing++;
if (lostbond == Thermo::ERROR) {
char str[128];
sprintf(str,"Improper atoms "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT
" missing on proc %d at step " BIGINT_FORMAT,
improper_atom1[iatom][m]+tagprev,
improper_atom2[iatom][m]+tagprev,
improper_atom3[iatom][m]+tagprev,
improper_atom4[iatom][m]+tagprev,
me,update->ntimestep);
error->one(FLERR,str);
}
if (lostbond == Thermo::ERROR)
error->one(FLERR,fmt::format("Improper atoms {} {} {} {}"
" missing on proc {} at step {}",
improper_atom1[iatom][m]+tagprev,
improper_atom2[iatom][m]+tagprev,
improper_atom3[iatom][m]+tagprev,
improper_atom4[iatom][m]+tagprev,
me,update->ntimestep));
continue;
}
atom1 = domain->closest_image(i,atom1);
atom2 = domain->closest_image(i,atom2);
atom3 = domain->closest_image(i,atom3);
atom4 = domain-> closest_image(i,atom4);
atom4 = domain->closest_image(i,atom4);
if (newton_bond ||
(i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)) {
if (nimproperlist == maximproper) {
@ -118,10 +114,7 @@ void NTopoImproperTemplate::build()
int all;
MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
if (all) {
char str[128];
sprintf(str,
"Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
if (me == 0) error->warning(FLERR,str);
}
if (all && (me == 0))
error->warning(FLERR,fmt::format("Improper atoms missing at step {}",
update->ntimestep));
}