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Adding changes from Mike Brown. 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3882 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi 2010-03-04 22:25:26 +00:00
parent a8576a9af2
commit 780ba6e377
2 changed files with 36 additions and 26 deletions
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59
src/GPU/pair_gayberne_gpu.cpp
View File

@ -51,7 +51,8 @@ bool gb_gpu_init(int &ij_size, const int ntypes, const double gamma,
double **epsilon, double *host_lshape, int **form,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **offset, double *special_lj,
const int max_nbors, const int thread, const int gpu_id);
const int nlocal, const int nall, const int max_nbors,
const int thread, const int gpu_id);
void gb_gpu_clear(const int thread);
int * gb_gpu_reset_nbors(const int nall, const int nlocal, const int inum,
int *ilist, const int *numj, const int *type,
@ -80,22 +81,24 @@ typedef bool (*_gb_gpu_init)(int &ij_size, const int ntypes, const double gamma,
double **epsilon, double *host_lshape, int **form,
double **host_lj1, double **host_lj2, double **host_lj3,
double **host_lj4, double **offset, double *special_lj,
const int max_nbors, const int thread, const int gpu_id);
const int nlocal, const int nall, const int max_nbors,
const int thread, const int gpu_id);
typedef void (*_gb_gpu_clear)(const int thread);
typedef int * (*_gb_gpu_reset_nbors)(const int nall, const int nlocal, const int inum,
int *ilist, const int *numj, const int *type,
const int thread, bool &success);
typedef int * (*_gb_gpu_reset_nbors)(const int nall, const int nlocal,
const int inum, int *ilist, const int *numj, const int *type,
const int thread, bool &success);
typedef void (*_gb_gpu_nbors)(const int *ij, const int num_ij, const bool eflag,
const int thread);
typedef void (*_gb_gpu_atom)(double **host_x, double **host_quat, const int *host_type,
const int thread);
typedef void (*_gb_gpu_atom)(double **host_x, double **host_quat,
const int *host_type, const bool rebuild, const int thread);
typedef void (*_gb_gpu_gayberne)(const bool eflag, const bool vflag,
const bool rebuild, const int thread);
typedef void (*_gb_gpu_gayberne)(const bool eflag, const bool vflag, const bool rebuild,
const int thread);
typedef double (*_gb_gpu_forces)(double **f, double **tor, const int *ilist,
const bool eflag, const bool vflag, const bool eflag_atom,
const bool vflag_atom, double *eatom, double **vatom,
double *virial, const int thread);
typedef void (*_gb_gpu_name)(const int gpu_id, const int max_nbors, char * name);
const bool eflag, const bool vflag, const bool eflag_atom,
const bool vflag_atom, double *eatom, double **vatom,
double *virial, const int thread);
typedef void (*_gb_gpu_name)(const int gpu_id, const int max_nbors,
char * name);
typedef void (*_gb_gpu_time)(const int thread);
typedef int (*_gb_gpu_num_devices)();
typedef double (*_gb_gpu_bytes)();
@ -121,7 +124,8 @@ using namespace LAMMPS_NS;
PairGayBerneGPU::PairGayBerneGPU(LAMMPS *lmp) : PairGayBerne(lmp), my_thread(0),
omp_chunk(0), nthreads(1),
multi_gpu_mode(ONE_NODE),
multi_gpu_param(0)
multi_gpu_param(0),
output_time(false)
{
ij_new[0]=NULL;
@ -152,14 +156,16 @@ PairGayBerneGPU::PairGayBerneGPU(LAMMPS *lmp) : PairGayBerne(lmp), my_thread(0),
PairGayBerneGPU::~PairGayBerneGPU()
{
printf("\n\n-------------------------------------");
printf("--------------------------------\n");
printf(" GPU Time Stamps: ");
printf("\n-------------------------------------");
printf("--------------------------------\n");
gb_gpu_time(my_thread);
printf("-------------------------------------");
printf("--------------------------------\n\n");
if (output_time) {
printf("\n\n-------------------------------------");
printf("--------------------------------\n");
printf(" GPU Time Stamps (on proc 0): ");
printf("\n-------------------------------------");
printf("--------------------------------\n");
gb_gpu_time(my_thread);
printf("-------------------------------------");
printf("--------------------------------\n\n");
}
#pragma omp parallel
{
@ -216,7 +222,7 @@ void PairGayBerneGPU::compute(int eflag, int vflag)
success);
#endif
if (!success)
error->one("Total # of atoms exceeds maximum allowed per GPGPU");
error->one("Out of memory on GPGPU");
// copy atom data to GPU
gb_gpu_atom(atom->x,atom->quat,atom->type,rebuild,my_thread);
@ -320,6 +326,8 @@ void PairGayBerneGPU::settings(int narg, char **arg)
void PairGayBerneGPU::init_style()
{
if (comm->me == 0)
output_time=true;
if (force->pair_match("gpu",0) == NULL)
error->all("Cannot use pair hybrid with multiple GPU pair styles");
if (!atom->quat_flag || !atom->torque_flag || !atom->avec->shape_type)
@ -387,9 +395,10 @@ void PairGayBerneGPU::init_style()
bool init_ok=gb_gpu_init(ij_size, atom->ntypes+1, gamma, upsilon, mu,
shape, well, cutsq, sigma, epsilon, lshape, form,
lj1, lj2, lj3, lj4, offset, force->special_lj,
neighbor->oneatom, my_thread, my_gpu);
atom->nlocal, atom->nlocal+atom->nghost, 300,
my_thread, my_gpu);
if (!init_ok)
error->one("At least one process could not allocate a CUDA-enabled gpu");
error->one("At least 1 proc could not allocate a CUDA gpu or memory");
if (ij_new[my_thread]!=NULL)
delete [] ij_new[my_thread];

3
src/GPU/pair_gayberne_gpu.h
View File

@ -21,7 +21,7 @@ PairStyle(gayberne/gpu,PairGayBerneGPU)
#define LMP_PAIR_GPU_H
#include "pair_gayberne.h"
#define MAX_GPU_THREADS 4
#define MAX_GPU_THREADS 1
namespace LAMMPS_NS {
@ -43,6 +43,7 @@ class PairGayBerneGPU : public PairGayBerne {
int my_thread, nthreads, thread_inum[MAX_GPU_THREADS], omp_chunk;
int last_neighbor, multi_gpu_mode, multi_gpu_param;
bool output_time;
};
}