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Add CUDA support to atom_vec_hybrid_kokkos

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This commit is contained in:
Stan Moore
2017-03-13 09:01:35 -06:00
parent 4b4bc7dc3b
commit d2cbfef13b
2 changed files with 33 additions and 6 deletions
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37
src/KOKKOS/atom_vec_hybrid_kokkos.cpp
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@ -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;

2
src/KOKKOS/atom_vec_hybrid_kokkos.h
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@ -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 {