Merge pull request #1169 from akohlmey/kokkos-parallel-for-workaround (527ec615) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_momentum_kokkos.cpp

+9 −7

Original line number	Diff line number	Diff line
		@@ -111,8 +111,9 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
		/* this is needed because Group is not Kokkos-aware ! */
		atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
		V_MASK \| MASK_MASK \| TYPE_MASK \| RMASS_MASK);
		Few<double, 3> vcm;
		group->vcm(igroup,masstotal,&vcm[0]);
		Few<double, 3> tmpvcm;
		group->vcm(igroup,masstotal,&tmpvcm[0]);
		const Few<double, 3> vcm(tmpvcm);

		// adjust velocities by vcm to zero linear momentum
		// only adjust a component if flag is set
		@@ -132,19 +133,20 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
		}

		if (angular) {
		Few<double, 3> xcm, angmom, omega;
		Few<double, 3> tmpxcm, tmpangmom, tmpomega;
		double inertia[3][3];
		/* syncs for each Kokkos-unaware Group method */
		atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
		X_MASK \| MASK_MASK \| TYPE_MASK \| IMAGE_MASK \| RMASS_MASK);
		group->xcm(igroup,masstotal,&xcm[0]);
		group->xcm(igroup,masstotal,&tmpxcm[0]);
		atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
		X_MASK \| V_MASK \| MASK_MASK \| TYPE_MASK \| IMAGE_MASK \| RMASS_MASK);
		group->angmom(igroup,&xcm[0],&angmom[0]);
		group->angmom(igroup,&tmpxcm[0],&tmpangmom[0]);
		atomKK->sync(ExecutionSpaceFromDevice<LMPHostType>::space,
		X_MASK \| MASK_MASK \| TYPE_MASK \| IMAGE_MASK \| RMASS_MASK);
		group->inertia(igroup,&xcm[0],inertia);
		group->omega(&angmom[0],inertia,&omega[0]);
		group->inertia(igroup,&tmpxcm[0],inertia);
		group->omega(&tmpangmom[0],inertia,&tmpomega[0]);
		const Few<double, 3> xcm(tmpxcm), angmom(tmpangmom), omega(tmpomega);

		// adjust velocities to zero omega
		// vnew_i = v_i - w x r_i

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