lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3407 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-11-16 21:43:47 +00:00
parent 12c3a43919
commit 82c75c9bea
4 changed files with 48 additions and 62 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

26
src/GPU/pair_gayberne_gpu.cpp
View File

@ -43,7 +43,7 @@
// External functions from cuda library for atom decomposition
int * gb_gpu_init(int &ij_size, const int ntypes, const double gamma,
bool gb_gpu_init(int &ij_size, const int ntypes, const double gamma,
const double upsilon, const double mu, double **shape,
double **well, double **cutsq, double **sigma,
double **epsilon, double *host_lshape, int **form,
@ -54,7 +54,8 @@ 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,
const int thread, bool &success);
void gb_gpu_nbors(const int num_ij, const bool eflag, const int thread);
void gb_gpu_nbors(const int *ij, const int num_ij, const bool eflag,
const int thread);
void gb_gpu_atom(double **host_x, double **host_quat, const int *host_type,
const bool rebuild, const int thread);
void gb_gpu_gayberne(const bool eflag, const bool vflag, const bool rebuild,
@ -86,28 +87,24 @@ PairGayBerneGPU::PairGayBerneGPU(LAMMPS *lmp) : PairGayBerne(lmp), my_thread(0),
PairGayBerneGPU::~PairGayBerneGPU()
{
if (comm->me == 0 && screen) {
printf("\n\n-------------------------------------");
printf("--------------------------------\n");
printf(" GPU Time Stamps: ");
printf("\n-------------------------------------");
printf("--------------------------------\n");
gb_gpu_time(my_thread);
printf("Procs: %d\n",comm->nprocs);
printf("-------------------------------------");
printf("--------------------------------\n\n");
}
#pragma omp parallel
{
#ifdef GB_GPU_OMP
int my_thread=omp_get_thread_num();
#endif
gb_gpu_clear(my_thread);
if (ij_new[my_thread]!=NULL) {
ij_new[my_thread]=NULL;
if (ij_new[my_thread]!=NULL)
delete [] ij_new[my_thread];
}
}
}
/* ---------------------------------------------------------------------- */
@ -187,17 +184,14 @@ void PairGayBerneGPU::compute(int eflag, int vflag)
num_ij++;
if (num_ij==ij_size) {
memcpy(ij[my_thread],ij_new[my_thread],num_ij*sizeof(int));
gb_gpu_nbors(num_ij,eflag,my_thread);
gb_gpu_nbors(ij_new[my_thread],num_ij,eflag,my_thread);
ijp=ij_new[my_thread];
num_ij=0;
}
}
}
if (num_ij>0) {
memcpy(ij[my_thread],ij_new[my_thread],num_ij*sizeof(int));
gb_gpu_nbors(num_ij,eflag,my_thread);
}
if (num_ij>0)
gb_gpu_nbors(ij_new[my_thread],num_ij,eflag,my_thread);
}
gb_gpu_gayberne(eflag,vflag,rebuild,my_thread);
@ -325,11 +319,11 @@ void PairGayBerneGPU::init_style()
my_gpu+=multi_gpu_param;
#endif
ij[my_thread]=gb_gpu_init(ij_size, atom->ntypes+1, gamma, upsilon, mu,
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);
if (ij[my_thread]==0)
if (!init_ok)
error->one("AT LEAST ONE PROCESS COULD NOT ALLOCATE A CUDA-ENABLED GPU.");
if (ij_new[my_thread]!=NULL)

2
src/GPU/pair_gayberne_gpu.h
View File

@ -32,7 +32,7 @@ class PairGayBerneGPU : public PairGayBerne {
private:
int ij_size;
int *ij[MAX_GPU_THREADS], *ij_new[MAX_GPU_THREADS], *olist[MAX_GPU_THREADS];
int *ij_new[MAX_GPU_THREADS], *olist[MAX_GPU_THREADS];
int my_thread, nthreads, thread_inum[MAX_GPU_THREADS], omp_chunk;

22
src/GPU/pair_lj_cut_gpu.cpp
View File

@ -39,7 +39,7 @@
// External functions from cuda library for force decomposition
int * lj_gpu_init(int &ij_size, const int ntypes, double **cutsq,
bool lj_gpu_init(int &ij_size, const int ntypes, double **cutsq,
double **sigma, double **epsilon, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double *special_lj, const int max_nbors,
@ -47,7 +47,7 @@ int * lj_gpu_init(int &ij_size, const int ntypes, double **cutsq,
void lj_gpu_clear();
bool lj_gpu_reset_nbors(const int nall, const int inum, int *ilist,
const int *numj);
void lj_gpu_nbors(const int num_ij);
void lj_gpu_nbors(const int *ij, const int num_ij);
void lj_gpu_atom(double **host_x, const int *host_type, const bool rebuild);
void lj_gpu(const bool eflag, const bool vflag, const bool rebuild);
double lj_gpu_forces(double **f, const int *ilist, const bool eflag,
@ -75,22 +75,17 @@ PairLJCutGPU::PairLJCutGPU(LAMMPS *lmp) : PairLJCut(lmp), multi_gpu_mode(0)
PairLJCutGPU::~PairLJCutGPU()
{
if (comm->me == 0 && screen) {
printf("\n\n-------------------------------------");
printf("--------------------------------\n");
printf(" GPU Time Stamps: ");
printf("\n-------------------------------------");
printf("--------------------------------\n");
lj_gpu_time();
printf("Procs: %d\n",comm->nprocs);
printf("-------------------------------------");
printf("--------------------------------\n\n");
}
lj_gpu_clear();
if (ij_new!=NULL) {
ij_new=NULL;
if (ij_new!=NULL)
delete [] ij_new;
}
}
/* ---------------------------------------------------------------------- */
@ -143,16 +138,14 @@ void PairLJCutGPU::compute(int eflag, int vflag)
num_ij++;
if (num_ij==ij_size) {
memcpy(ij,ij_new,num_ij*sizeof(int));
lj_gpu_nbors(num_ij);
lj_gpu_nbors(ij_new, num_ij);
ijp=ij_new;
num_ij=0;
}
}
}
if (num_ij>0) {
memcpy(ij,ij_new,num_ij*sizeof(int));
lj_gpu_nbors(num_ij);
lj_gpu_nbors(ij_new, num_ij);
}
}
@ -230,9 +223,8 @@ void PairLJCutGPU::init_style()
cutsq[i][j] = cutsq[j][i] = cut*cut;
}
ij=lj_gpu_init(ij_size, atom->ntypes+1, cutsq, sigma, epsilon, lj1, lj2, lj3,
lj4, offset, force->special_lj, neighbor->oneatom, my_gpu);
if (ij==0)
if (!lj_gpu_init(ij_size, atom->ntypes+1, cutsq, sigma, epsilon, lj1, lj2,lj3,
lj4, offset, force->special_lj, neighbor->oneatom, my_gpu))
error->one("AT LEAST ONE PROCESS COULD NOT ALLOCATE A CUDA-ENABLED GPU.");
if (ij_new!=NULL)

2
src/GPU/pair_lj_cut_gpu.h
View File

@ -31,7 +31,7 @@ class PairLJCutGPU : public PairLJCut {
private:
int ij_size;
int *ij, *ij_new;
int *ij_new;
int last_neighbor, multi_gpu_mode, multi_gpu_param;
};