More tweaks to npair_kokkos for triclinic (579cc6d7) · Commits · 郑智淋 / lammps

src/KOKKOS/npair_kokkos.cpp

+26 −10

Original line number	Diff line number	Diff line
		@@ -196,16 +196,12 @@ if (GHOST) {
		Kokkos::parallel_for(nall, f);
		} else {
		if (newton_pair) {
		NPairKokkosBuildFunctor<DeviceType,HALF_NEIGH,1,TRI> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
		if (TRI) // CUDA specializations don't yet support triclinic
		Kokkos::parallel_for(nall, f);
		else {
		NPairKokkosBuildFunctor<DeviceType,TRI?0:HALF_NEIGH,1,TRI> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
		#ifdef KOKKOS_HAVE_CUDA
		Kokkos::parallel_for(config, f);
		#else
		Kokkos::parallel_for(nall, f);
		#endif
		}
		} else {
		NPairKokkosBuildFunctor<DeviceType,HALF_NEIGH,0,0> f(data,atoms_per_bin * 5 * sizeof(X_FLOAT) * factor);
		#ifdef KOKKOS_HAVE_CUDA
		@@ -321,7 +317,7 @@ void NeighborKokkosExecute<DeviceType>::
		= d_stencil;

		// loop over all bins in neighborhood (includes ibin)
		if(HalfNeigh && !Tri)
		if(HalfNeigh)
		for(int m = 0; m < c_bincount(ibin); m++) {
		const int j = c_bins(ibin,m);
		const int jtype = type(j);
		@@ -369,7 +365,7 @@ void NeighborKokkosExecute<DeviceType>::
		const int jbin = ibin + stencil[k];

		// get subview of jbin
		if(HalfNeigh && !Tri && (ibin==jbin)) continue;
		if(HalfNeigh && (ibin==jbin)) continue;
		//const ArrayTypes<DeviceType>::t_int_1d_const_um =Kokkos::subview<t_int_1d_const_um>(bins,jbin,ALL);
		for(int m = 0; m < c_bincount(jbin); m++) {

		@@ -378,7 +374,7 @@ void NeighborKokkosExecute<DeviceType>::

		if(HalfNeigh && !Newton && (j < i)) continue;
		if(!HalfNeigh && j==i) continue;
		if(Tri && Newton) {
		if(Tri) {
		if (x(j,2) < ztmp) continue;
		if (x(j,2) == ztmp) {
		if (x(j,1) < ytmp) continue;
		@@ -505,6 +501,16 @@ void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPoli
		((j >= nlocal) && ((x(j, 2) < ztmp) \|\| (x(j, 2) == ztmp && x(j, 1) < ytmp) \|\|
		(x(j, 2) == ztmp && x(j, 1) == ytmp && x(j, 0) < xtmp)))))
		) continue;
		if(Tri) {
		if (x(j,2) < ztmp) continue;
		if (x(j,2) == ztmp) {
		if (x(j,1) < ytmp) continue;
		if (x(j,1) == ytmp) {
		if (x(j,0) < xtmp) continue;
		if (x(j,0) == xtmp && j <= i) continue;
		}
		}
		}
		if(exclude && exclusion(i,j,itype,jtype)) continue;
		const X_FLOAT delx = xtmp - other_x[m];
		const X_FLOAT dely = ytmp - other_x[m + atoms_per_bin];
		@@ -572,6 +578,16 @@ void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPoli
		//if(HalfNeigh && (j < i)) continue;
		if(HalfNeigh && !Newton && (j < i)) continue;
		if(!HalfNeigh && j==i) continue;
		if(Tri) {
		if (x(j,2) < ztmp) continue;
		if (x(j,2) == ztmp) {
		if (x(j,1) < ytmp) continue;
		if (x(j,1) == ytmp) {
		if (x(j,0) < xtmp) continue;
		if (x(j,0) == xtmp && j <= i) continue;
		}
		}
		}
		if(exclude && exclusion(i,j,itype,jtype)) continue;

		const X_FLOAT delx = xtmp - other_x[m];

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