Add CUDA support to atom_vec_hybrid_kokkos (d2cbfef1) · Commits · 郑智淋 / lammps

src/KOKKOS/atom_vec_hybrid_kokkos.cpp

+32 −5

Original line number	Diff line number	Diff line
		@@ -13,7 +13,6 @@

		#include <stdlib.h>
		#include <string.h>
		#include "atom_vec_kokkos.h"
		#include "atom_vec_hybrid_kokkos.h"
		#include "atom_kokkos.h"
		#include "domain.h"
		@@ -21,6 +20,7 @@
		#include "fix.h"
		#include "memory.h"
		#include "error.h"
		#include "atom_masks.h"

		using namespace LAMMPS_NS;

		@@ -132,10 +132,6 @@ void AtomVecHybridKokkos::init()
		{
		AtomVec::init();
		for (int k = 0; k < nstyles; k++) styles[k]->init();

		#ifdef KOKKOS_HAVE_CUDA
		error->all(FLERR,"AtomVecHybridKokkos doesn't yet support CUDA");
		#endif
		}

		/* ----------------------------------------------------------------------
		@@ -303,6 +299,8 @@ int AtomVecHybridKokkos::unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int
		int AtomVecHybridKokkos::pack_comm(int n, int list, double buf,
		int pbc_flag, int *pbc)
		{
		sync(Host,X_MASK);

		int i,j,k,m;
		double dx,dy,dz;

		@@ -345,6 +343,8 @@ int AtomVecHybridKokkos::pack_comm(int n, int list, double buf,
		int AtomVecHybridKokkos::pack_comm_vel(int n, int list, double buf,
		int pbc_flag, int *pbc)
		{
		sync(Host,X_MASK\|V_MASK\|OMEGA_MASK/\|ANGMOM_MASK/);

		int i,j,k,m;
		double dx,dy,dz,dvx,dvy,dvz;
		int omega_flag = atom->omega_flag;
		@@ -455,6 +455,8 @@ void AtomVecHybridKokkos::unpack_comm(int n, int first, double *buf)
		h_x(i,2) = buf[m++];
		}

		modified(Host,X_MASK);

		// unpack sub-style contributions as contiguous chunks

		for (k = 0; k < nstyles; k++)
		@@ -490,6 +492,8 @@ void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf)
		}
		}

		modified(Host,X_MASK\|V_MASK\|OMEGA_MASK/\|ANGMOM_MASK/);

		// unpack sub-style contributions as contiguous chunks

		for (k = 0; k < nstyles; k++)
		@@ -500,6 +504,8 @@ void AtomVecHybridKokkos::unpack_comm_vel(int n, int first, double *buf)

		int AtomVecHybridKokkos::pack_reverse(int n, int first, double *buf)
		{
		sync(Host,F_MASK);

		int i,k,m,last;

		m = 0;
		@@ -532,6 +538,8 @@ void AtomVecHybridKokkos::unpack_reverse(int n, int list, double buf)
		h_f(j,2) += buf[m++];
		}

		modified(Host,F_MASK);

		// unpack sub-style contributions as contiguous chunks

		for (k = 0; k < nstyles; k++)
		@@ -543,6 +551,8 @@ void AtomVecHybridKokkos::unpack_reverse(int n, int list, double buf)
		int AtomVecHybridKokkos::pack_border(int n, int list, double buf,
		int pbc_flag, int *pbc)
		{
		sync(Host,X_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK);

		int i,j,k,m;
		double dx,dy,dz;

		@@ -595,6 +605,7 @@ int AtomVecHybridKokkos::pack_border(int n, int list, double buf,
		int AtomVecHybridKokkos::pack_border_vel(int n, int list, double buf,
		int pbc_flag, int *pbc)
		{
		sync(Host,X_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK\|V_MASK\|OMEGA_MASK/\|ANGMOM_MASK/);
		int i,j,k,m;
		double dx,dy,dz,dvx,dvy,dvz;
		int omega_flag = atom->omega_flag;
		@@ -722,6 +733,8 @@ void AtomVecHybridKokkos::unpack_border(int n, int first, double *buf)
		h_mask[i] = (int) ubuf(buf[m++]).i;
		}

		modified(Host,X_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK);

		// unpack sub-style contributions as contiguous chunks

		for (k = 0; k < nstyles; k++)
		@@ -766,6 +779,8 @@ void AtomVecHybridKokkos::unpack_border_vel(int n, int first, double *buf)
		}
		}

		modified(Host,X_MASK\|TAG_MASK\|TYPE_MASK\|MASK_MASK\|V_MASK\|OMEGA_MASK/\|ANGMOM_MASK/);

		// unpack sub-style contributions as contiguous chunks

		for (k = 0; k < nstyles; k++)
		@@ -946,6 +961,8 @@ void AtomVecHybridKokkos::create_atom(int itype, double *coord)

		void AtomVecHybridKokkos::data_atom(double coord, imageint imagetmp, char *values)
		{
		sync(Host,X_MASK\|TAG_MASK\|TYPE_MASK\|IMAGE_MASK\|MASK_MASK\|V_MASK\|OMEGA_MASK/\|ANGMOM_MASK/);

		int nlocal = atom->nlocal;
		if (nlocal == nmax) grow(0);

		@@ -975,6 +992,8 @@ void AtomVecHybridKokkos::data_atom(double coord, imageint imagetmp, char *val
		h_angmom(nlocal,2) = 0.0;
		}

		modified(Host,X_MASK\|TAG_MASK\|TYPE_MASK\|IMAGE_MASK\|MASK_MASK\|V_MASK\|OMEGA_MASK/\|ANGMOM_MASK/);

		// each sub-style parses sub-style specific values

		int m = 5;
		@@ -990,10 +1009,14 @@ void AtomVecHybridKokkos::data_atom(double coord, imageint imagetmp, char *val

		void AtomVecHybridKokkos::data_vel(int m, char **values)
		{
		sync(Host,V_MASK);

		h_v(m,0) = atof(values[0]);
		h_v(m,1) = atof(values[1]);
		h_v(m,2) = atof(values[2]);

		modified(Host,V_MASK);

		// each sub-style parses sub-style specific values

		int n = 3;
		@@ -1007,6 +1030,8 @@ void AtomVecHybridKokkos::data_vel(int m, char **values)

		void AtomVecHybridKokkos::pack_data(double **buf)
		{
		sync(Host,TAG_MASK\|TYPE_MASK\|X_MASK);

		int k,m;

		int nlocal = atom->nlocal;
		@@ -1056,6 +1081,8 @@ void AtomVecHybridKokkos::write_data(FILE fp, int n, double *buf)

		void AtomVecHybridKokkos::pack_vel(double **buf)
		{
		sync(Host,V_MASK);

		int k,m;

		int nlocal = atom->nlocal;

src/KOKKOS/atom_vec_hybrid_kokkos.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -21,7 +21,7 @@ AtomStyle(hybrid/kk,AtomVecHybridKokkos)
		#define LMP_ATOM_VEC_HYBRID_KOKKOS_H

		#include <stdio.h>
		#include "atom_vec.h"
		#include "atom_vec_kokkos.h"
		#include "kokkos_type.h"

		namespace LAMMPS_NS {

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