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when growing arrays with reallocate, always check against atom->nmax and not atom->nlocal or else these arrays may be of inconsistent size and communication can lead to data corruption

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Axel Kohlmeyer
2017-05-22 17:16:19 -04:00
parent 081910adbc
commit 62601678cd
1 changed files with 2 additions and 2 deletions
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src/REPLICA/fix_neb.cpp
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@ -220,7 +220,7 @@ void FixNEB::init()
if (atom->natoms > MAXSMALLINT) error->all(FLERR,"Too many atoms for NEB");
ntotal = atom->natoms;
if (atom->nlocal > maxlocal) reallocate();
if (atom->nmax > maxlocal) reallocate();
if (MULTI_PROC && counts == NULL) {
memory->create(xsendall,ntotal,3,"neb:xsendall");
@ -624,7 +624,7 @@ void FixNEB::inter_replica_comm()
// reallocate memory if necessary
if (atom->nlocal > maxlocal) reallocate();
if (atom->nmax > maxlocal) reallocate();
double **x = atom->x;
double **f = atom->f;