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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12588 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-06 22:59:05 +00:00
parent 4bb43ca885
commit 621fa7d600
122 changed files with 1934 additions and 1929 deletions
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26
lib/cuda/pair_tersoff_cuda.cu
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@ -26,8 +26,8 @@
#include "pair_tersoff_cuda_cu.h"
__device__ __constant__ Param_Float params[MANYBODY_NPAIR* MANYBODY_NPAIR* MANYBODY_NPAIR];
__device__ __constant__ F_FLOAT* _glob_zeta_ij; //zeta_ij
__device__ __constant__ F_FLOAT4* _glob_r_ij; //r_ij (x,y,z,r^2) for pairs within force cutoff
__device__ __constant__ F_CFLOAT* _glob_zeta_ij; //zeta_ij
__device__ __constant__ F_CFLOAT4* _glob_r_ij; //r_ij (x,y,z,r^2) for pairs within force cutoff
__device__ __constant__ bool _zbl; //is tersoff zbl?
@ -39,16 +39,16 @@ __device__ __constant__ bool _zbl; //is tersoff zbl?
void Cuda_PairTersoffCuda_Init(cuda_shared_data* sdata, Param_Float* params_host, void* map_host, void* elem2param_host, int nelements_h, bool zbl)
{
unsigned cuda_ntypes = sdata->atom.ntypes + 1;
X_FLOAT box_size[3] = {
X_CFLOAT box_size[3] = {
sdata->domain.subhi[0] - sdata->domain.sublo[0],
sdata->domain.subhi[1] - sdata->domain.sublo[1],
sdata->domain.subhi[2] - sdata->domain.sublo[2]
};
cudaMemcpyToSymbol(MY_AP(box_size) , box_size , sizeof(X_FLOAT) * 3);
cudaMemcpyToSymbol(MY_AP(box_size) , box_size , sizeof(X_CFLOAT) * 3);
cudaMemcpyToSymbol(MY_AP(cuda_ntypes) , &cuda_ntypes , sizeof(unsigned));
cudaMemcpyToSymbol(MY_AP(virial) , &sdata->pair.virial.dev_data , sizeof(ENERGY_FLOAT*));
cudaMemcpyToSymbol(MY_AP(eng_vdwl) , &sdata->pair.eng_vdwl.dev_data , sizeof(ENERGY_FLOAT*));
cudaMemcpyToSymbol(MY_AP(virial) , &sdata->pair.virial.dev_data , sizeof(ENERGY_CFLOAT*));
cudaMemcpyToSymbol(MY_AP(eng_vdwl) , &sdata->pair.eng_vdwl.dev_data , sizeof(ENERGY_CFLOAT*));
cudaMemcpyToSymbol(MY_AP(periodicity) , sdata->domain.periodicity , sizeof(int) * 3);
cudaMemcpyToSymbol(MY_AP(collect_forces_later), &sdata->pair.collect_forces_later , sizeof(int));
cudaMemcpyToSymbol(params, params_host , sizeof(Param_Float)*nelements_h * nelements_h * nelements_h);
@ -61,15 +61,15 @@ void Cuda_PairTersoffCuda_Init(cuda_shared_data* sdata, Param_Float* params_host
void Cuda_PairTersoffCuda(cuda_shared_data* sdata, cuda_shared_neighlist* sneighlist, int eflag, int vflag, int eflag_atom, int vflag_atom)
{
static F_FLOAT* glob_zeta_ij = NULL;
static F_CFLOAT* glob_zeta_ij = NULL;
static int glob_zeta_ij_size = 0;
static F_FLOAT4* glob_r_ij = NULL;
static F_CFLOAT4* glob_r_ij = NULL;
static int* glob_numneigh_red = NULL;
static int* glob_neighbors_red = NULL;
static int* glob_neightype_red = NULL;
if(glob_zeta_ij_size < sdata->atom.nall * sneighlist->maxneighbors * sizeof(F_FLOAT)) {
glob_zeta_ij_size = sdata->atom.nall * sneighlist->maxneighbors * sizeof(F_FLOAT);
if(glob_zeta_ij_size < sdata->atom.nall * sneighlist->maxneighbors * sizeof(F_CFLOAT)) {
glob_zeta_ij_size = sdata->atom.nall * sneighlist->maxneighbors * sizeof(F_CFLOAT);
cudaFree(glob_zeta_ij);
cudaFree(glob_r_ij);
cudaFree(glob_numneigh_red);
@ -83,8 +83,8 @@ void Cuda_PairTersoffCuda(cuda_shared_data* sdata, cuda_shared_neighlist* sneigh
cudaMemcpyToSymbol(_glob_numneigh_red, &glob_numneigh_red , sizeof(int*));
cudaMemcpyToSymbol(_glob_neighbors_red, &glob_neighbors_red , sizeof(int*));
cudaMemcpyToSymbol(_glob_neightype_red, &glob_neightype_red , sizeof(int*));
cudaMemcpyToSymbol(_glob_r_ij, &glob_r_ij , sizeof(F_FLOAT4*));
cudaMemcpyToSymbol(_glob_zeta_ij, &glob_zeta_ij , sizeof(F_FLOAT*));
cudaMemcpyToSymbol(_glob_r_ij, &glob_r_ij , sizeof(F_CFLOAT4*));
cudaMemcpyToSymbol(_glob_zeta_ij, &glob_zeta_ij , sizeof(F_CFLOAT*));
}
dim3 grid, threads;
@ -127,7 +127,7 @@ void Cuda_PairTersoffCuda(cuda_shared_data* sdata, cuda_shared_neighlist* sneigh
my_gettime(CLOCK_REALTIME, &time1);
//actual force calculation
unsigned int sharedsize = (sharedperproc * sizeof(ENERGY_FLOAT) + 4 * sizeof(F_FLOAT)) * threads.x; //extra 4 floats per thread used to reduce register pressure
unsigned int sharedsize = (sharedperproc * sizeof(ENERGY_CFLOAT) + 4 * sizeof(F_CFLOAT)) * threads.x; //extra 4 floats per thread used to reduce register pressure
if(eflag) {
if(vflag)