ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

added acceleration of lj/smooth on gpu

Browse Source
This commit is contained in:
Gurgen
2021-03-12 01:40:52 +03:00
parent e32d059d26
commit ca88f97a4b
5 changed files with 37 additions and 26 deletions
Download Patch File Download Diff File Expand all files Collapse all files

19
lib/gpu/lal_lj_smooth.cpp
View File

@ -16,7 +16,7 @@
#if defined(USE_OPENCL)
#include "lj_smooth_cl.h"
#elif defined(USE_CUDART)
const char *lj=0;
const char *lj_smooth=0;
#else
#include "lj_smooth_cubin.h"
#endif
@ -51,7 +51,7 @@ int LJSMOOTHT::init(const int ntypes,
const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *_screen,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw0, double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **cut_inner, double **cut_inner_sq) {
int success;
@ -88,6 +88,10 @@ int LJSMOOTHT::init(const int ntypes,
ljsw.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,ljsw,host_write,host_ljsw1,host_ljsw2,
host_ljsw3,host_ljsw4);
ljsw0.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,ljsw0,host_write,host_ljsw0,cut_inner,host_ljsw2,
host_ljsw3);
UCL_H_Vec<double> dview;
sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
@ -95,7 +99,7 @@ int LJSMOOTHT::init(const int ntypes,
ucl_copy(sp_lj,dview,false);
_allocated=true;
this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+ljsw.row_bytes()+sp_lj.row_bytes();
this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+ljsw.row_bytes()+ljsw0.row_bytes()+sp_lj.row_bytes();
return 0;
}
@ -103,7 +107,7 @@ template <class numtyp, class acctyp>
void LJSMOOTHT::reinit(const int ntypes, double **host_cutsq, double **host_lj1,
double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw0, double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **cut_inner, double **cut_inner_sq) {
// Allocate a host write buffer for data initialization
@ -119,6 +123,8 @@ void LJSMOOTHT::reinit(const int ntypes, double **host_cutsq, double **host_lj1,
host_offset, cut_inner);
this->atom->type_pack4(ntypes,_lj_types,ljsw,host_write,host_ljsw1,host_ljsw2,
host_ljsw3,host_ljsw4);
this->atom->type_pack4(ntypes,_lj_types,ljsw0,host_write,host_ljsw0, cut_inner, host_ljsw2,
host_ljsw3);
}
template <class numtyp, class acctyp>
@ -130,6 +136,7 @@ void LJSMOOTHT::clear() {
lj1.clear();
lj3.clear();
ljsw.clear();
ljsw0.clear();
sp_lj.clear();
this->clear_atomic();
}
@ -165,14 +172,14 @@ void LJSMOOTHT::loop(const bool _eflag, const bool _vflag) {
this->time_pair.start();
if (shared_types) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &ljsw, &sp_lj,
this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &ljsw, &ljsw0, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &lj1, &lj3, &ljsw, &_lj_types, &sp_lj,
this->k_pair.run(&this->atom->x, &lj1, &lj3, &ljsw, &ljsw0, &_lj_types, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->_threads_per_atom);