Using short neighborlists in neigh full (f333d659) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_vashishta_kokkos.cpp

+11 −13

Original line number	Diff line number	Diff line
		@@ -253,7 +253,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI

		// two-body interactions, skip half of them

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

		F_FLOAT fxtmpi = 0.0;
		@@ -261,7 +260,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
		F_FLOAT fztmpi = 0.0;

		for (int jj = 0; jj < jnum; jj++) {
		// int j = d_neighbors(i,jj);
		int j = d_neighbors_short_2body(i,jj);
		j &= NEIGHMASK;
		const tagint jtag = tag[j];
		@@ -390,14 +388,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE

		// two-body interactions

		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_short_2body(i,jj);
		j &= NEIGHMASK;
		const tagint jtag = tag[j];

		@@ -424,10 +422,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
		}
		}

		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);
		@@ -438,8 +436,8 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE

		if (rsq1 >= d_params[ijparam].cutsq2) continue;

		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);
		@@ -497,14 +495,14 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
		const X_FLOAT ytmpi = x(i,1);
		const X_FLOAT ztmpi = x(i,2);

		const int jnum = d_numneigh[i];
		const int jnum = d_numneigh_short_3body[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_short_3body(i,jj);
		j &= NEIGHMASK;
		if (j >= nlocal) continue;
		const int jtype = d_map[type[j]];
		@@ -520,10 +518,10 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE

		if (rsq1 >= d_params[jiparam].cutsq2) continue;

		const int j_jnum = d_numneigh[j];
		const int j_jnum = d_numneigh_short_3body[j];

		for (int kk = 0; kk < j_jnum; kk++) {
		int k = d_neighbors(j,kk);
		int k = d_neighbors_short_3body(j,kk);
		k &= NEIGHMASK;
		if (k == i) continue;
		const int ktype = d_map[type[k]];

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