forked from lijiext/lammps
remove TAGINT_FORMAT from ntopo styles
This commit is contained in:
parent
0ee1393955
commit
d874e8a2be
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@ -21,6 +21,7 @@
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#include "thermo.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -58,15 +59,11 @@ void NTopoAngleAll::build()
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atom3 = atom->map(angle_atom3[i][m]);
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if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
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nmissing++;
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if (lostbond == Thermo::ERROR) {
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char str[128];
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sprintf(str,"Angle atoms "
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TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
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" missing on proc %d at step " BIGINT_FORMAT,
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angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m],
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me,update->ntimestep);
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error->one(FLERR,str);
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}
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if (lostbond == Thermo::ERROR)
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error->one(FLERR,fmt::format("Angle atoms {} {} {} missing on "
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"proc {} at step {}",angle_atom1[i][m],
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angle_atom2[i][m],angle_atom3[i][m],
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me,update->ntimestep));
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continue;
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}
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atom1 = domain->closest_image(i,atom1);
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@ -90,10 +87,7 @@ void NTopoAngleAll::build()
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int all;
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MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
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if (all) {
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char str[128];
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sprintf(str,
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"Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
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if (me == 0) error->warning(FLERR,str);
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}
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if (all && (me == 0))
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error->warning(FLERR,fmt::format("Angle atoms missing at step {}",
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update->ntimestep));
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}
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@ -21,6 +21,7 @@
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#include "thermo.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -59,15 +60,11 @@ void NTopoAnglePartial::build()
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atom3 = atom->map(angle_atom3[i][m]);
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if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
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nmissing++;
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if (lostbond == Thermo::ERROR) {
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char str[128];
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sprintf(str,"Angle atoms "
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TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
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" missing on proc %d at step " BIGINT_FORMAT,
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angle_atom1[i][m],angle_atom2[i][m],angle_atom3[i][m],
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me,update->ntimestep);
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error->one(FLERR,str);
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}
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if (lostbond == Thermo::ERROR)
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error->one(FLERR,fmt::format("Angle atoms {} {} {} missing on "
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"proc {} at step {}",angle_atom1[i][m],
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angle_atom2[i][m],angle_atom3[i][m],
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me,update->ntimestep));
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continue;
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}
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atom1 = domain->closest_image(i,atom1);
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@ -91,10 +88,7 @@ void NTopoAnglePartial::build()
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int all;
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MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
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if (all) {
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char str[128];
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sprintf(str,
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"Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
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if (me == 0) error->warning(FLERR,str);
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}
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if (all && (me == 0))
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error->warning(FLERR,fmt::format("Angle atoms missing at step {}",
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update->ntimestep));
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}
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@ -23,6 +23,7 @@
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#include "molecule.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -76,16 +77,13 @@ void NTopoAngleTemplate::build()
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atom3 = atom->map(angle_atom3[iatom][m]+tagprev);
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if (atom1 == -1 || atom2 == -1 || atom3 == -1) {
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nmissing++;
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if (lostbond == Thermo::ERROR) {
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char str[128];
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sprintf(str,"Angle atoms "
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TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
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" missing on proc %d at step " BIGINT_FORMAT,
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angle_atom1[iatom][m]+tagprev,angle_atom2[iatom][m]+tagprev,
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angle_atom3[iatom][m]+tagprev,
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me,update->ntimestep);
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error->one(FLERR,str);
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}
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if (lostbond == Thermo::ERROR)
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error->one(FLERR,fmt::format("Angle atoms {} {} {} missing on "
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"proc {} at step {}",
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angle_atom1[iatom][m]+tagprev,
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angle_atom2[iatom][m]+tagprev,
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angle_atom3[iatom][m]+tagprev,
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me,update->ntimestep));
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continue;
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}
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atom1 = domain->closest_image(i,atom1);
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@ -110,10 +108,7 @@ void NTopoAngleTemplate::build()
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int all;
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MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
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if (all) {
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char str[128];
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sprintf(str,
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"Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
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if (me == 0) error->warning(FLERR,str);
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}
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if (all && (me == 0))
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error->warning(FLERR,fmt::format("Angle atoms missing at step {}",
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update->ntimestep));
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}
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@ -21,6 +21,7 @@
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#include "thermo.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -55,13 +56,10 @@ void NTopoBondAll::build()
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atom1 = atom->map(bond_atom[i][m]);
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if (atom1 == -1) {
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nmissing++;
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if (lostbond == Thermo::ERROR) {
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char str[128];
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sprintf(str,"Bond atoms " TAGINT_FORMAT " " TAGINT_FORMAT
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" missing on proc %d at step " BIGINT_FORMAT,
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tag[i],bond_atom[i][m],me,update->ntimestep);
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error->one(FLERR,str);
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}
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if (lostbond == Thermo::ERROR)
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error->one(FLERR,fmt::format("Bond atoms {} {} missing on "
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"proc {} at step {}",tag[i],
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bond_atom[i][m],me,update->ntimestep));
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continue;
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}
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atom1 = domain->closest_image(i,atom1);
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@ -82,10 +80,7 @@ void NTopoBondAll::build()
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int all;
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MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
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if (all) {
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char str[128];
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sprintf(str,
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"Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
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if (me == 0) error->warning(FLERR,str);
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}
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if (all && (me == 0))
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error->warning(FLERR,fmt::format("Bond atoms missing at step {}",
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update->ntimestep));
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}
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@ -21,6 +21,7 @@
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#include "thermo.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -56,13 +57,10 @@ void NTopoBondPartial::build()
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atom1 = atom->map(bond_atom[i][m]);
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if (atom1 == -1) {
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nmissing++;
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if (lostbond == Thermo::ERROR) {
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char str[128];
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sprintf(str,"Bond atoms " TAGINT_FORMAT " " TAGINT_FORMAT
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" missing on proc %d at step " BIGINT_FORMAT,
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tag[i],bond_atom[i][m],me,update->ntimestep);
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error->one(FLERR,str);
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}
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if (lostbond == Thermo::ERROR)
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error->one(FLERR,fmt::format("Bond atoms {} {} missing on "
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"proc {} at step {}",tag[i],
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bond_atom[i][m],me,update->ntimestep));
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continue;
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}
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atom1 = domain->closest_image(i,atom1);
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@ -83,10 +81,7 @@ void NTopoBondPartial::build()
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int all;
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MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
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if (all) {
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char str[128];
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sprintf(str,
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"Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
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if (me == 0) error->warning(FLERR,str);
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}
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if (all && (me == 0))
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error->warning(FLERR,fmt::format("Bond atoms missing at step {}",
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update->ntimestep));
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}
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@ -23,6 +23,7 @@
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#include "molecule.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -72,13 +73,11 @@ void NTopoBondTemplate::build()
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atom1 = atom->map(bond_atom[iatom][m]+tagprev);
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if (atom1 == -1) {
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nmissing++;
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if (lostbond == Thermo::ERROR) {
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char str[128];
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sprintf(str,"Bond atoms " TAGINT_FORMAT " " TAGINT_FORMAT
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" missing on proc %d at step " BIGINT_FORMAT,
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tag[i],bond_atom[iatom][m]+tagprev,me,update->ntimestep);
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error->one(FLERR,str);
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}
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if (lostbond == Thermo::ERROR)
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error->one(FLERR,fmt::format("Bond atoms {} {} missing on "
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"proc {} at step {}",tag[i],
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bond_atom[iatom][m]+tagprev,
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me,update->ntimestep));
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continue;
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}
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atom1 = domain->closest_image(i,atom1);
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@ -100,10 +99,7 @@ void NTopoBondTemplate::build()
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int all;
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MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
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if (all) {
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char str[128];
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sprintf(str,
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"Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
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if (me == 0) error->warning(FLERR,str);
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}
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if (all && (me == 0))
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error->warning(FLERR,fmt::format("Bond atoms missing at step {}",
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update->ntimestep));
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}
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@ -21,6 +21,7 @@
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#include "thermo.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -60,17 +61,12 @@ void NTopoDihedralAll::build()
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atom4 = atom->map(dihedral_atom4[i][m]);
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if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
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nmissing++;
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if (lostbond == Thermo::ERROR) {
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char str[128];
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sprintf(str,"Dihedral atoms "
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TAGINT_FORMAT " " TAGINT_FORMAT " "
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TAGINT_FORMAT " " TAGINT_FORMAT
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" missing on proc %d at step " BIGINT_FORMAT,
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dihedral_atom1[i][m],dihedral_atom2[i][m],
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dihedral_atom3[i][m],dihedral_atom4[i][m],
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me,update->ntimestep);
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error->one(FLERR,str);
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}
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if (lostbond == Thermo::ERROR)
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error->one(FLERR,fmt::format("Dihedral atoms {} {} {} {} missing on "
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"proc {} at step {}",
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dihedral_atom1[i][m],dihedral_atom2[i][m],
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dihedral_atom3[i][m],dihedral_atom4[i][m],
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me,update->ntimestep));
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continue;
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}
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atom1 = domain->closest_image(i,atom1);
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@ -97,10 +93,7 @@ void NTopoDihedralAll::build()
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int all;
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MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
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if (all) {
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char str[128];
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sprintf(str,
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"Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
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if (me == 0) error->warning(FLERR,str);
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}
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if (all && (me == 0))
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error->warning(FLERR,fmt::format("Dihedral atoms missing at step {}",
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update->ntimestep));
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}
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@ -21,6 +21,7 @@
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#include "thermo.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -62,17 +63,12 @@ void NTopoDihedralPartial::build()
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atom4 = atom->map(dihedral_atom4[i][m]);
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if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
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nmissing++;
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if (lostbond == Thermo::ERROR) {
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char str[128];
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sprintf(str,"Dihedral atoms "
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TAGINT_FORMAT " " TAGINT_FORMAT " "
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TAGINT_FORMAT " " TAGINT_FORMAT
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" missing on proc %d at step " BIGINT_FORMAT,
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dihedral_atom1[i][m],dihedral_atom2[i][m],
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dihedral_atom3[i][m],dihedral_atom4[i][m],
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me,update->ntimestep);
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error->one(FLERR,str);
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}
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if (lostbond == Thermo::ERROR)
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error->one(FLERR,fmt::format("Dihedral atoms {} {} {} {} missing on "
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"proc {} at step {}",
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dihedral_atom1[i][m],dihedral_atom2[i][m],
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dihedral_atom3[i][m],dihedral_atom4[i][m],
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me,update->ntimestep));
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continue;
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}
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atom1 = domain->closest_image(i,atom1);
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@ -99,10 +95,7 @@ void NTopoDihedralPartial::build()
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int all;
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MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
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if (all) {
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char str[128];
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sprintf(str,
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"Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
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if (me == 0) error->warning(FLERR,str);
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}
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if (all && (me == 0))
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error->warning(FLERR,fmt::format("Dihedral atoms missing at step {}",
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update->ntimestep));
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}
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@ -23,6 +23,7 @@
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#include "molecule.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -78,19 +79,14 @@ void NTopoDihedralTemplate::build()
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atom4 = atom->map(dihedral_atom4[iatom][m]+tagprev);
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if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
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nmissing++;
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if (lostbond == Thermo::ERROR) {
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char str[128];
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sprintf(str,"Dihedral atoms "
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TAGINT_FORMAT " " TAGINT_FORMAT " "
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TAGINT_FORMAT " " TAGINT_FORMAT
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" missing on proc %d at step " BIGINT_FORMAT,
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dihedral_atom1[iatom][m]+tagprev,
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dihedral_atom2[iatom][m]+tagprev,
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dihedral_atom3[iatom][m]+tagprev,
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dihedral_atom4[iatom][m]+tagprev,
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me,update->ntimestep);
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error->one(FLERR,str);
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}
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if (lostbond == Thermo::ERROR)
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error->one(FLERR,fmt::format("Dihedral atoms {} {} {} {} missing on "
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"proc {} at step {}",
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dihedral_atom1[iatom][m]+tagprev,
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dihedral_atom2[iatom][m]+tagprev,
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dihedral_atom3[iatom][m]+tagprev,
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dihedral_atom4[iatom][m]+tagprev,
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me,update->ntimestep));
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continue;
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}
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atom1 = domain->closest_image(i,atom1);
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@ -118,10 +114,7 @@ void NTopoDihedralTemplate::build()
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int all;
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MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
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if (all) {
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char str[128];
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sprintf(str,
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"Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
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if (me == 0) error->warning(FLERR,str);
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}
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if (all && (me == 0))
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error->warning(FLERR,fmt::format("Dihedral atoms missing at step {}",
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update->ntimestep));
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}
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@ -21,6 +21,7 @@
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#include "thermo.h"
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#include "memory.h"
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#include "error.h"
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#include "fmt/format.h"
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using namespace LAMMPS_NS;
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@ -60,23 +61,18 @@ void NTopoImproperAll::build()
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atom4 = atom->map(improper_atom4[i][m]);
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if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1) {
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nmissing++;
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if (lostbond == Thermo::ERROR) {
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char str[128];
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sprintf(str,"Improper atoms "
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TAGINT_FORMAT " " TAGINT_FORMAT " "
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TAGINT_FORMAT " " TAGINT_FORMAT
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" missing on proc %d at step " BIGINT_FORMAT,
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improper_atom1[i][m],improper_atom2[i][m],
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improper_atom3[i][m],improper_atom4[i][m],
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me,update->ntimestep);
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error->one(FLERR,str);
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}
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if (lostbond == Thermo::ERROR)
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error->one(FLERR,fmt::format("Improper atoms {} {} {} {} missing on "
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"proc {} at step {}",
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improper_atom1[i][m],improper_atom2[i][m],
|
||||
improper_atom3[i][m],improper_atom4[i][m],
|
||||
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) {
|
||||
|
@ -97,10 +93,7 @@ void NTopoImproperAll::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));
|
||||
}
|
||||
|
|
|
@ -21,6 +21,7 @@
|
|||
#include "thermo.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
#include "fmt/format.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
|
@ -62,17 +63,14 @@ void NTopoImproperPartial::build()
|
|||
atom4 = atom->map(improper_atom4[i][m]);
|
||||
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[i][m],improper_atom2[i][m],
|
||||
improper_atom3[i][m],improper_atom4[i][m],
|
||||
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[i][m],
|
||||
improper_atom2[i][m],
|
||||
improper_atom3[i][m],
|
||||
improper_atom4[i][m],
|
||||
me,update->ntimestep));
|
||||
continue;
|
||||
}
|
||||
atom1 = domain->closest_image(i,atom1);
|
||||
|
|
|
@ -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));
|
||||
}
|
||||
|
|
Loading…
Reference in New Issue