Fixing CUDA runtime issues in fix_shardlow_kokkos (86497949) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_shardlow_kokkos.cpp

+16 −5

Original line number	Diff line number	Diff line
		@@ -444,9 +444,6 @@ void FixShardlowKokkos<DeviceType>::ssa_update_dpde(
		rand_type rand_gen = rand_pool.get_state(id);
		#endif

		const double boltz_inv = 1.0/force->boltz;
		const double ftm2v = force->ftm2v;
		const double dt = update->dt;
		int ct = count;
		int ii = start_ii;

		@@ -639,6 +636,16 @@ void FixShardlowKokkos<DeviceType>::initial_integrate(int vflag)
		ssa_gitemLoc = np_ssa->ssa_gitemLoc;
		ssa_gitemLen = np_ssa->ssa_gitemLen;

		np_ssa->k_ssa_itemLoc.template sync<DeviceType>();
		np_ssa->k_ssa_itemLen.template sync<DeviceType>();
		np_ssa->k_ssa_gitemLoc.template sync<DeviceType>();
		np_ssa->k_ssa_gitemLen.template sync<DeviceType>();

		np_ssa->k_ssa_phaseLen.template sync<LMPHostType>();
		np_ssa->k_ssa_gphaseLen.template sync<LMPHostType>();
		auto h_ssa_phaseLen = np_ssa->k_ssa_phaseLen.h_view;
		auto h_ssa_gphaseLen = np_ssa->k_ssa_gphaseLen.h_view;

		int maxWorkItemCt = (int) ssa_itemLoc.dimension_1();
		if (maxWorkItemCt < (int) ssa_gitemLoc.dimension_1()) {
		maxWorkItemCt = (int) ssa_gitemLoc.dimension_1();
		@@ -670,9 +677,13 @@ void FixShardlowKokkos<DeviceType>::initial_integrate(int vflag)
		deep_copy(d_hist, h_hist);
		#endif

		boltz_inv = 1.0/force->boltz;
		ftm2v = force->ftm2v;
		dt = update->dt;

		// process neighbors in the local AIR
		for (int workPhase = 0; workPhase < ssa_phaseCt; ++workPhase) {
		int workItemCt = ssa_phaseLen[workPhase];
		int workItemCt = h_ssa_phaseLen[workPhase];

		if(atom->ntypes > MAX_TYPES_STACKPARAMS) {
		Kokkos::parallel_for(workItemCt, LAMMPS_LAMBDA (const int workItem ) {
		@@ -692,7 +703,7 @@ void FixShardlowKokkos<DeviceType>::initial_integrate(int vflag)
		//Loop over all 13 outward directions (7 stages)
		for (int workPhase = 0; workPhase < ssa_gphaseCt; ++workPhase) {
		// int airnum = workPhase + 1;
		int workItemCt = ssa_gphaseLen[workPhase];
		int workItemCt = h_ssa_gphaseLen[workPhase];

		// Communicate the updated velocities to all nodes
		comm->forward_comm_fix(this);

src/KOKKOS/fix_shardlow_kokkos.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -68,6 +68,8 @@ class FixShardlowKokkos : public FixShardlow {
		#endif

		protected:
		double boltz_inv,ftm2v,dt;

		// class PairDPDfdt *pairDPD;
		PairDPDfdtEnergyKokkos<DeviceType> *k_pairDPDE;

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