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This commit is contained in:
Axel Kohlmeyer
2024-11-15 10:42:30 -05:00
parent 0f70c528a1
commit 6796dc34ad
1 changed files with 2 additions and 4 deletions
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6
src/REAXFF/fix_reaxff_species.cpp
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@ -194,8 +194,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
if (iarg + ntypes + 1 > narg)
utils::missing_cmd_args(FLERR, "fix reaxff/species element", error);
for (int i = 0; i < ntypes; i++)
eletype[i] = arg[iarg + 1 + i];
for (int i = 0; i < ntypes; i++) eletype[i] = arg[iarg + 1 + i];
GetUniqueElements();
iarg += ntypes + 1;
@ -349,8 +348,7 @@ void FixReaxFFSpecies::setup(int /*vflag*/)
ntotal = static_cast<int>(atom->natoms);
if (!eleflag) {
for (int i = 0; i < ntypes; i++)
eletype[i] = reaxff->eletype[i+1];
for (int i = 0; i < ntypes; i++) eletype[i] = reaxff->eletype[i + 1];
GetUniqueElements();
}
memory->destroy(Name);