correct bug in tracking atom->nlocal vs. atom->nmax when allocating pbc enforcement buffers (5909bd54) · Commits · 郑智淋 / lammps

src/dump.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -276,7 +276,7 @@ void Dump::init()

		// preallocation for PBC copies if requested

		if (pbcflag && atom->nlocal > maxpbc) pbc_allocate();
		if (pbcflag && atom->nmax > maxpbc) pbc_allocate();
		}

		/* ---------------------------------------------------------------------- */
		@@ -374,7 +374,7 @@ void Dump::write()

		if (pbcflag) {
		int nlocal = atom->nlocal;
		if (nlocal > maxpbc) pbc_allocate();
		if (atom->nmax > maxpbc) pbc_allocate();
		if (nlocal) {
		memcpy(&xpbc[0][0],&atom->x[0][0],3nlocalsizeof(double));
		memcpy(&vpbc[0][0],&atom->v[0][0],3nlocalsizeof(double));