when growing arrays with reallocate, always check against atom->nmax and not... (62601678) · Commits · 郑智淋 / lammps

src/REPLICA/fix_neb.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -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;