Using short neighbor lists (51e2313f) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_vashishta_kokkos.cpp

+9 −7

Original line number	Diff line number	Diff line
		@@ -253,14 +253,16 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI

		// two-body interactions, skip half of them

		const int jnum = d_numneigh[i];
		// const int jnum = d_numneigh[i];
		const int jnum = d_numneigh_short_2body[i];

		F_FLOAT fxtmpi = 0.0;
		F_FLOAT fytmpi = 0.0;
		F_FLOAT fztmpi = 0.0;

		for (int jj = 0; jj < jnum; jj++) {
		int j = d_neighbors(i,jj);
		// int j = d_neighbors(i,jj);
		int j = d_neighbors_short_2body(i,jj);
		j &= NEIGHMASK;
		const tagint jtag = tag[j];

		@@ -299,10 +301,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
		}
		}

		const int jnumm1 = jnum - 1;
		const int jnumm1 = d_numneigh_short_3body[i];

		for (int jj = 0; jj < jnumm1; jj++) {
		int j = d_neighbors(i,jj);
		for (int jj = 0; jj < jnumm1-1; jj++) {
		int j = d_neighbors_short_3body(i,jj);
		j &= NEIGHMASK;
		const int jtype = d_map[type[j]];
		const int ijparam = d_elem2param(itype,jtype,jtype);
		@@ -316,8 +318,8 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
		F_FLOAT fytmpj = 0.0;
		F_FLOAT fztmpj = 0.0;

		for (int kk = jj+1; kk < jnum; kk++) {
		int k = d_neighbors(i,kk);
		for (int kk = jj+1; kk < jnumm1; kk++) {
		int k = d_neighbors_short_3body(i,kk);
		k &= NEIGHMASK;
		const int ktype = d_map[type[k]];
		const int ikparam = d_elem2param(itype,ktype,ktype);