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Merge branch 'lammps:develop' into improve-errors

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陈建城
2022-08-13 09:36:27 +08:00
committed by GitHub
parent 98593b4ad5 0222da9f2b
commit 1fc9c31db5
5 changed files with 124 additions and 15 deletions
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19
src/REAXFF/fix_reaxff_species.cpp
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@ -26,6 +26,7 @@
#include "error.h"
#include "fix_ave_atom.h"
#include "force.h"
#include "group.h"
#include "memory.h"
#include "modify.h"
#include "neigh_list.h"
@ -68,6 +69,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
nevery = utils::inumeric(FLERR, arg[3], false, lmp);
nrepeat = utils::inumeric(FLERR, arg[4], false, lmp);
global_freq = nfreq = utils::inumeric(FLERR, arg[5], false, lmp);
if (nrepeat == 1) dynamic_group_allow = 1;
comm_forward = 4;
@ -394,9 +396,7 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/)
Nmole = Nspec = 0;
FindMolecule();
SortMolecule(Nmole);
FindSpecies(Nmole, Nspec);
vector_nmole = Nmole;
@ -521,16 +521,21 @@ void FixReaxFFSpecies::SortMolecule(int &Nmole)
hi = MAX(hi, nint(clusterID[n]));
}
int flagall;
MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
if (flagall && me == 0)
error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group");
MPI_Allreduce(&lo, &idlo, 1, MPI_INT, MPI_MIN, world);
MPI_Allreduce(&hi, &idhi, 1, MPI_INT, MPI_MAX, world);
int nlen = idhi - idlo + 1;
if (nlen <= 0) { // no atoms in group
Nmole = 0;
return;
}
if (idlo == ntotal)
if (me == 0)
error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group");
error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group {}",group->names[igroup]);
MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
if (flagall && me == 0)
error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group {}", group->names[igroup]);
int nlen = idhi - idlo + 1;
memory->create(molmap, nlen, "reaxff/species:molmap");
for (n = 0; n < nlen; n++) molmap[n] = 0;

1
src/angle.cpp
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@ -382,6 +382,7 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
if (i < nlocal) energy += eanglefourth;
if (j < nlocal) energy += eanglefourth;
if (k < nlocal) energy += eanglefourth;
if (m < nlocal) energy += eanglefourth;
}
}
if (eflag_atom) {