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avoid access to uninitialized per-atom data to make valgrind happy

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Axel Kohlmeyer
2024-11-15 10:42:21 -05:00
parent 74fea8ae08
commit 0f70c528a1
1 changed files with 3 additions and 1 deletions
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src/REAXFF/fix_reaxff_species.cpp
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@ -143,9 +143,10 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) :
x0 = nullptr; x0 = nullptr;
clusterID = nullptr; clusterID = nullptr;
int ntmp = 1; int ntmp = atom->nmax;
memory->create(x0, ntmp, "reaxff/species:x0"); memory->create(x0, ntmp, "reaxff/species:x0");
memory->create(clusterID, ntmp, "reaxff/species:clusterID"); memory->create(clusterID, ntmp, "reaxff/species:clusterID");
memset(clusterID, 0, sizeof(double) * ntmp);
vector_atom = clusterID; vector_atom = clusterID;
nmax = 0; nmax = 0;
@ -441,6 +442,7 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/)
memory->destroy(clusterID); memory->destroy(clusterID);
memory->create(x0, nmax, "reaxff/species:x0"); memory->create(x0, nmax, "reaxff/species:x0");
memory->create(clusterID, nmax, "reaxff/species:clusterID"); memory->create(clusterID, nmax, "reaxff/species:clusterID");
memset(clusterID, 0, sizeof(double) * nmax);
vector_atom = clusterID; vector_atom = clusterID;
} }