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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6053 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-05-02 15:02:52 +00:00
parent 2be078632d
commit 5f799182b3
70 changed files with 4489 additions and 2253 deletions
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95
lib/gpu/crml_gpu.cpp
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@ -28,16 +28,16 @@ static CRML_GPU_Memory<PRECISION,ACC_PRECISION> CRMLMF;
// ---------------------------------------------------------------------------
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
bool crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double *special_lj, const int inum,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen,
double host_cut_ljsq, double host_cut_coulsq,
double *host_special_coul, const double qqrd2e,
const double g_ewald, const double cut_lj_innersq,
const double denom_lj, double **epsilon,
double **sigma, const bool mix_arithmetic) {
int crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double *special_lj, const int inum,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen,
double host_cut_ljsq, double host_cut_coulsq,
double *host_special_coul, const double qqrd2e,
const double g_ewald, const double cut_lj_innersq,
const double denom_lj, double **epsilon,
double **sigma, const bool mix_arithmetic) {
CRMLMF.clear();
gpu_mode=CRMLMF.device->gpu_mode();
double gpu_split=CRMLMF.device->particle_split();
@ -58,16 +58,13 @@ bool crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
fflush(screen);
}
if (world_me==0) {
bool init_ok=CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3,
host_lj4, offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen,
host_cut_ljsq, host_cut_coulsq, host_special_coul,
qqrd2e, g_ewald, cut_lj_innersq, denom_lj,
epsilon,sigma,mix_arithmetic);
if (!init_ok)
return false;
}
int init_ok=0;
if (world_me==0)
CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3, host_lj4,
offset, special_lj, inum, nall, 300, maxspecial, cell_size,
gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
host_special_coul, qqrd2e, g_ewald, cut_lj_innersq, denom_lj,
epsilon,sigma,mix_arithmetic);
CRMLMF.device->world_barrier();
if (message)
@ -82,50 +79,54 @@ bool crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
last_gpu,i);
fflush(screen);
}
if (gpu_rank==i && world_me!=0) {
bool init_ok=CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3,
host_lj4, offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split,
screen, host_cut_ljsq, host_cut_coulsq,
host_special_coul, qqrd2e, g_ewald,
cut_lj_innersq, denom_lj, epsilon, sigma,
mix_arithmetic);
if (!init_ok)
return false;
}
if (gpu_rank==i && world_me!=0)
init_ok=CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3,
host_lj4, offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen,
host_cut_ljsq, host_cut_coulsq, host_special_coul,
qqrd2e, g_ewald, cut_lj_innersq, denom_lj, epsilon,
sigma, mix_arithmetic);
CRMLMF.device->gpu_barrier();
if (message)
fprintf(screen,"Done.\n");
}
if (message)
fprintf(screen,"\n");
return true;
if (init_ok==0)
CRMLMF.estimate_gpu_overhead();
return init_ok;
}
void crml_gpu_clear() {
CRMLMF.clear();
}
int * crml_gpu_compute_n(const int timestep, const int ago, const int inum_full,
int** crml_gpu_compute_n(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
double *boxlo, double *boxhi, int *tag, int **nspecial,
double *sublo, double *subhi, int *tag, int **nspecial,
int **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
const double cpu_time, bool &success, double *host_q) {
return CRMLMF.compute(timestep, ago, inum_full, nall, host_x, host_type, boxlo,
boxhi, tag, nspecial, special, eflag, vflag, eatom,
vatom, host_start, cpu_time, success, host_q);
int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo,
double *prd) {
return CRMLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
subhi, tag, nspecial, special, eflag, vflag, eatom,
vatom, host_start, ilist, jnum, cpu_time, success,
host_q, boxlo, prd);
}
void crml_gpu_compute(const int timestep, const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *ilist, int *numj, int **firstneigh,
const bool eflag, const bool vflag, const bool eatom,
const bool vatom, int &host_start, const double cpu_time,
bool &success, double *host_q) {
CRMLMF.compute(timestep,ago,inum_full,nall,host_x,host_type,ilist,numj,
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
host_q);
void crml_gpu_compute(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *ilist, int *numj, int **firstneigh,
const bool eflag, const bool vflag, const bool eatom,
const bool vatom, int &host_start, const double cpu_time,
bool &success, double *host_q, const int nlocal,
double *boxlo, double *prd) {
CRMLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,firstneigh,
eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q,
nlocal,boxlo,prd);
}
double crml_gpu_bytes() {