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Remove unnecessary data transfer from tip4p/gpu pairstyle init 

Such data transfer is performed at each timestep, so it does not belong to the initialization
This commit is contained in:
Vsevak 2020-01-08 01:48:47 +03:00
parent 337b0fd649
commit e8a941a0b9
4 changed files with 11 additions and 36 deletions
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20
lib/gpu/lal_lj_tip4p_long.cpp
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@ -56,9 +56,7 @@ int LJTIP4PLongT::init(const int ntypes,
double **host_cut_ljsq,
const double host_cut_coulsq, const double host_cut_coulsqplus,
double *host_special_coul, const double qqrd2e,
const double g_ewald, int* tag,
int *map_array, int map_size,
int *sametag, int max_same) {
const double g_ewald, int map_size, int max_same) {
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
_screen,lj_tip4p_long,"k_lj_tip4p_long");
@ -119,21 +117,9 @@ int LJTIP4PLongT::init(const int ntypes,
m.alloc(nall,*(this->ucl_device), UCL_READ_WRITE);
ansO.alloc(nall,*(this->ucl_device), UCL_READ_WRITE);
// Allocate a host write buffer for data initialization
UCL_H_Vec<int> host_tag_write(nall,*(this->ucl_device),UCL_READ_WRITE);
this->tag.alloc(nall,*(this->ucl_device), UCL_READ_ONLY);
for(int i=0; i<nall; ++i) host_tag_write[i] = tag[i];
ucl_copy(this->tag, host_tag_write, nall, false);
//if(max_same>host_tag_write.cols()) host_tag_write.resize(max_same);
this->atom_sametag.alloc(nall, *(this->ucl_device), UCL_READ_ONLY);
for(int i=0; i<nall; ++i) host_tag_write[i] = sametag[i];
ucl_copy(this->atom_sametag, host_tag_write, nall, false);
host_tag_write.resize_ib(map_size);
this->atom_sametag.alloc(max_same, *(this->ucl_device), UCL_READ_ONLY);
this->map_array.alloc(map_size,*(this->ucl_device), UCL_READ_ONLY);
for(int i=0; i<map_size; ++i) host_tag_write[i] = map_array[i];
ucl_copy(this->map_array, host_tag_write, map_size, false);
_allocated=true;
this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+cutsq.row_bytes()+
@ -267,8 +253,6 @@ void LJTIP4PLongT::copy_relations_data(int n, int* tag, int *map_array,
this->map_array.resize_ib(map_size);
for(int i=0; i<map_size; ++i) host_tag_write[i] = map_array[i];
ucl_copy(this->map_array, host_tag_write, map_size, false);
host_tag_write.clear();
}

4
lib/gpu/lal_lj_tip4p_long.h
View File

@ -48,9 +48,7 @@ public:
double **host_cut_ljsq,
const double host_cut_coulsq, const double host_cut_coulsqplus,
double *host_special_coul, const double qqrd2e,
const double g_ewald, int* tag,
int *map_array, int map_size,
int *sametag, int max_same);
const double g_ewald, int map_size,int max_same);
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/

13
lib/gpu/lal_lj_tip4p_long_ext.cpp
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@ -37,9 +37,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
double **host_cut_ljsq,
const double host_cut_coulsq, const double host_cut_coulsqplus,
double *host_special_coul, const double qqrd2e,
const double g_ewald, int* tag,
int *map_array, int map_size,
int *sametag, int max_same) {
const double g_ewald, int map_size,int max_same) {
LJTIP4PLMF.clear();
gpu_mode=LJTIP4PLMF.device->gpu_mode();
double gpu_split=LJTIP4PLMF.device->particle_split();
@ -67,9 +65,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
tH, tO, alpha, qdist, nall, 300,
maxspecial, cell_size, gpu_split, screen,
host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus,
host_special_coul, qqrd2e, g_ewald, tag,
map_array, map_size,
sametag, max_same);
host_special_coul, qqrd2e, g_ewald, map_size, max_same);
LJTIP4PLMF.device->world_barrier();
if (message)
@ -90,9 +86,8 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
tH, tO, alpha, qdist, nall, 300, maxspecial,
cell_size, gpu_split, screen, host_cut_ljsq,
host_cut_coulsq, host_cut_coulsqplus,
host_special_coul, qqrd2e, g_ewald,tag,
map_array, map_size,
sametag, max_same);
host_special_coul, qqrd2e,
g_ewald, map_size, max_same);
LJTIP4PLMF.device->gpu_barrier();
if (message)

10
src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
View File

@ -58,9 +58,8 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
const double cell_size, int &gpu_mode, FILE *screen,
double **host_cut_ljsq, const double host_cut_coulsq,
const double host_cut_coulsqplus, double *host_special_coul,
const double qqrd2e, const double g_ewald, int* tag,
int *map_array, int map_size,
int *sametag, int max_same);
const double qqrd2e, const double g_ewald,
int map_size, int max_same);
void ljtip4p_long_gpu_clear();
int ** ljtip4p_long_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type,
@ -227,9 +226,8 @@ void PairLJCutTIP4PLongGPU::init_style()
cell_size, gpu_mode, screen, cut_ljsq,
cut_coulsq, cut_coulsqplus,
force->special_coul, force->qqrd2e,
g_ewald,
atom->tag, atom->get_map_array(), atom->get_map_size(),
atom->sametag, atom->get_max_same());
g_ewald, atom->get_map_size(),
atom->get_max_same());
GPU_EXTRA::check_flag(success,error,world);
if (gpu_mode == GPU_FORCE) {
int irequest = neighbor->request(this,instance_me);