Improving global memory access pattern for firstflag and firstvalue in FixNeighHistoryKokkos. (406aaf01) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_neigh_history_kokkos.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -174,8 +174,8 @@ void FixNeighHistoryKokkos<DeviceType>::post_neighbor()

		if (maxatom < nlocal \|\| k_list->maxneighs > d_firstflag.extent(1)) {
		maxatom = nall;
		d_firstflag = typename ArrayTypes<DeviceType>::t_int_2d("neighbor_history:firstflag",maxatom,k_list->maxneighs);
		d_firstvalue = typename ArrayTypes<DeviceType>::t_float_2d("neighbor_history:firstvalue",maxatom,k_list->maxneighs*dnum);
		d_firstflag = Kokkos::View<int**>("neighbor_history:firstflag",maxatom,k_list->maxneighs);
		d_firstvalue = Kokkos::View<LMP_FLOAT*>("neighbor_history:firstvalue",maxatom,k_list->maxneighsdnum);
		}

		copymode = 1;

src/KOKKOS/fix_neigh_history_kokkos.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -49,8 +49,8 @@ class FixNeighHistoryKokkos : public FixNeighHistory {
		KOKKOS_INLINE_FUNCTION
		void post_neighbor_item(const int &ii) const;

		typename ArrayTypes<DeviceType>::t_int_2d d_firstflag;
		typename ArrayTypes<DeviceType>::t_float_2d d_firstvalue;
		typename Kokkos::View<int**> d_firstflag;
		typename Kokkos::View<LMP_FLOAT**> d_firstvalue;

		private:
		typename ArrayTypes<DeviceType>::tdual_int_1d k_npartner;

src/KOKKOS/pair_gran_hooke_history_kokkos.cpp

+19 −19

Original line number	Diff line number	Diff line
		@@ -278,14 +278,14 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
		Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_f = f;
		Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > a_torque = torque;

		int i = d_ilist[ii];
		X_FLOAT xtmp = x(i,0);
		X_FLOAT ytmp = x(i,1);
		X_FLOAT ztmp = x(i,2);
		int itype = type[i];
		LMP_FLOAT imass = rmass[i];
		LMP_FLOAT irad = radius[i];
		int jnum = d_numneigh[i];
		const int i = d_ilist[ii];
		const X_FLOAT xtmp = x(i,0);
		const X_FLOAT ytmp = x(i,1);
		const X_FLOAT ztmp = x(i,2);
		const int itype = type[i];
		const LMP_FLOAT imass = rmass[i];
		const LMP_FLOAT irad = radius[i];
		const int jnum = d_numneigh[i];

		F_FLOAT fx_i = 0.0;
		F_FLOAT fy_i = 0.0;
		@@ -299,14 +299,14 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
		int j = d_neighbors(i,jj);
		j &= NEIGHMASK;

		X_FLOAT delx = xtmp - x(j,0);
		X_FLOAT dely = ytmp - x(j,1);
		X_FLOAT delz = ztmp - x(j,2);
		X_FLOAT rsq = delxdelx + delydely + delz*delz;
		int jtype = type[j];
		LMP_FLOAT jmass = rmass[j];
		LMP_FLOAT jrad = radius[j];
		LMP_FLOAT radsum = irad + jrad;
		const X_FLOAT delx = xtmp - x(j,0);
		const X_FLOAT dely = ytmp - x(j,1);
		const X_FLOAT delz = ztmp - x(j,2);
		const X_FLOAT rsq = delxdelx + delydely + delz*delz;
		const int jtype = type[j];
		const LMP_FLOAT jmass = rmass[j];
		const LMP_FLOAT jrad = radius[j];
		const LMP_FLOAT radsum = irad + jrad;

		// check for touching neighbors

		@@ -316,9 +316,9 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
		d_firstshear(i,3*jj+1) = 0;
		d_firstshear(i,3*jj+2) = 0;
		} else {
		LMP_FLOAT r = sqrt(rsq);
		LMP_FLOAT rinv = 1.0/r;
		LMP_FLOAT rsqinv = 1/rsq;
		const LMP_FLOAT r = sqrt(rsq);
		const LMP_FLOAT rinv = 1.0/r;
		const LMP_FLOAT rsqinv = 1/rsq;

		// relative translational velocity

src/KOKKOS/pair_gran_hooke_history_kokkos.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -86,8 +86,8 @@ class PairGranHookeHistoryKokkos : public PairGranHookeHistory {
		typename AT::t_int_1d_randomread d_ilist;
		typename AT::t_int_1d_randomread d_numneigh;

		typename AT::t_int_2d d_firsttouch;
		typename AT::t_float_2d d_firstshear;
		typename Kokkos::View<int**> d_firsttouch;
		typename Kokkos::View<LMP_FLOAT**> d_firstshear;

		int newton_pair;
		double special_lj[4];

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