get fix_momentum_kokkos to compile on White (d9a0f575) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_momentum_kokkos.cpp

+10 −6

Original line number	Diff line number	Diff line
		@@ -49,15 +49,17 @@ FixMomentumKokkos<DeviceType>::FixMomentumKokkos(LAMMPS lmp, int narg, char *a

		template<class DeviceType>
		static double get_kinetic_energy(
		AtomKokkos* atomKK,
		MPI_Comm world,
		int groupbit,
		int nlocal,
		typename ArrayTypes<DeviceType>::t_v_array_randomread v,
		typename ArrayTypes<DeviceType>::t_int_1d_randomread mask)
		{
		using AT = ArrayTypes<DeviceType>;
		auto execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
		double ke=0.0;
		// D.I. : does this atom->rmass check make sense in Kokkos mode ?
		if (atom->rmass) {
		if (atomKK->rmass) {
		atomKK->sync(execution_space, RMASS_MASK);
		typename AT::t_float_1d_randomread rmass = atomKK->k_rmass.view<DeviceType>();
		Kokkos::parallel_reduce(nlocal, LAMMPS_LAMBDA(int i, double& update) {
		@@ -102,12 +104,14 @@ void FixMomentumKokkos<DeviceType>::end_of_step()

		// compute kinetic energy before momentum removal, if needed

		if (rescale) ekin_old = get_kinetic_energy<DeviceType>(groupbit, nlocal, v, mask);
		if (rescale) {
		ekin_old = get_kinetic_energy<DeviceType>(atomKK, world, groupbit, nlocal, v, mask);
		}

		auto groupbit2 = groupbit;
		if (linear) {
		double vcm[3];
		group->vcm(igroup,masstotal,vcm); // will need to change when Group has Kokkos
		Few<double, 3> vcm;
		group->vcm(igroup,masstotal,&vcm[0]);

		// adjust velocities by vcm to zero linear momentum
		// only adjust a component if flag is set
		@@ -162,7 +166,7 @@ void FixMomentumKokkos<DeviceType>::end_of_step()

		if (rescale) {

		ekin_new = get_kinetic_energy<DeviceType>(groupbit, nlocal, v, mask);
		ekin_new = get_kinetic_energy<DeviceType>(atomKK, world, groupbit, nlocal, v, mask);

		double factor = 1.0;
		if (ekin_new != 0.0) factor = sqrt(ekin_old/ekin_new);

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