Cleanup (e91539d4) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos_impl.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -200,7 +200,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		team_size = 1;
		#endif

		if (beta_max < list->inum) { // TODO: no init
		if (beta_max < list->inum) {
		d_beta = Kokkos::View<F_FLOAT**, DeviceType>("PairSNAPKokkos:beta",
		list->inum,ncoeff);
		d_bispectrum = Kokkos::View<F_FLOAT**, DeviceType>("PairSNAPKokkos:bispectrum",

+1 −5

Original line number	Diff line number	Diff line
		@@ -475,7 +475,6 @@ void SNAKokkos<DeviceType>::compute_deidrj(const typename Kokkos::TeamPolicy<Dev
		{
		t_scalar3<double> sum;

		// TODO: which loop is faster to parallelize?
		Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,twojmax+1),
		[&] (const int& j, t_scalar3<double>& sum_tmp) {
		//for(int j = 0; j <= twojmax; j++) {
		@@ -632,9 +631,6 @@ void SNAKokkos<DeviceType>::compute_dbidrj(const typename Kokkos::TeamPolicy<Dev
		// dbdr(j1,j2,j) += 2zdb(j+1)/(j2+1)


		// TODO: double* dudr_r, *dudr_i;


		Kokkos::parallel_for(Kokkos::ThreadVectorRange(team,idxb_max),
		[&] (const int& jjb) {
		//for(int jjb = 0; jjb < idxb_max; jjb++) {
		@@ -1110,7 +1106,7 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
		sfac *= wj;
		dsfac *= wj;

		for (int j = 0; j <= twojmax; j++) { //TODO: parallelize one of these loops
		for (int j = 0; j <= twojmax; j++) {
		int jju = idxu_block[j];
		for (int mb = 0; 2*mb <= j; mb++)
		for (int ma = 0; ma <= j; ma++) {