ensure that local per-thread storage is completely cleared in hybrid styles. (5a2704ef) · Commits · 郑智淋 / lammps

src/angle_hybrid.cpp

+12 −0

Original line number	Diff line number	Diff line
		@@ -108,6 +108,18 @@ void AngleHybrid::compute(int eflag, int vflag)

		ev_init(eflag,vflag);

		// need to clear per-thread storage here, when using multiple threads
		// with thread-enabled substyles to avoid uninitlialized data access.

		const int nthreads = comm->nthreads;
		if (comm->nthreads > 1) {
		const int nall = atom->nlocal + atom->nghost;
		if (eflag_atom)
		memset(&eatom[0],0,nallnthreadssizeof(double));
		if (vflag_atom)
		memset(&vatom[0][0],0,6nallnthreads*sizeof(double));
		}

		for (m = 0; m < nstyles; m++) {
		neighbor->nanglelist = nanglelist[m];
		neighbor->anglelist = anglelist[m];

+12 −0

Original line number	Diff line number	Diff line
		@@ -108,6 +108,18 @@ void BondHybrid::compute(int eflag, int vflag)

		ev_init(eflag,vflag);

		// need to clear per-thread storage once here, when using multiple threads
		// with thread-enabled substyles to avoid uninitlialized data access.

		const int nthreads = comm->nthreads;
		if (nthreads > 1) {
		const int nall = atom->nlocal + atom->nghost;
		if (eflag_atom)
		memset(&eatom[0],0,nallnthreadssizeof(double));
		if (vflag_atom)
		memset(&vatom[0][0],0,6nallnthreads*sizeof(double));
		}

		for (m = 0; m < nstyles; m++) {
		neighbor->nbondlist = nbondlist[m];
		neighbor->bondlist = bondlist[m];