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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11230 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-01-13 15:51:54 +00:00
parent 427e90c151
commit bbffbe06a2
10 changed files with 438 additions and 193 deletions
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172
lib/gpu/lal_sw.cpp
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@ -16,7 +16,7 @@
#if defined(USE_OPENCL)
#include "sw_cl.h"
#elif defined(USE_CUDART)
const char *lj=0;
const char *sw=0;
#else
#include "sw_cubin.h"
#endif
@ -43,28 +43,15 @@ int SWT::bytes_per_atom(const int max_nbors) const {
}
template <class numtyp, class acctyp>
int SWT::init(const int nlocal, const int nall, const int max_nbors,
const double cell_size, const double gpu_split, FILE *_screen,
const double epsilon, const double sigma,
const double lambda, const double gamma,
const double costheta, const double biga,
const double bigb, const double powerp,
const double powerq, const double cut, const double cutsq) {
sw_epsilon=static_cast<numtyp>(epsilon);
sw_sigma=static_cast<numtyp>(sigma);
sw_lambda=static_cast<numtyp>(lambda);
sw_gamma=static_cast<numtyp>(gamma);
sw_costheta=static_cast<numtyp>(costheta);
sw_biga=static_cast<numtyp>(biga);
sw_bigb=static_cast<numtyp>(bigb);
sw_powerp=static_cast<numtyp>(powerp);
sw_powerq=static_cast<numtyp>(powerq);
sw_cut=static_cast<numtyp>(cut);
sw_cutsq=static_cast<numtyp>(cutsq);
if (sw_cutsq>=sw_cut*sw_cut)
sw_cutsq=sw_cut*sw_cut-1e-4;
int SWT::init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
const double cell_size, const double gpu_split, FILE *_screen,
int* host_map, const int nelements, int*** host_elem2param, const int nparams,
const double* epsilon, const double* sigma,
const double* lambda, const double* gamma,
const double* costheta, const double* biga,
const double* bigb, const double* powerp,
const double* powerq, const double* cut, const double* cutsq)
{
int success;
success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
_screen,sw,"k_sw","k_sw_three_center",
@ -73,10 +60,93 @@ int SWT::init(const int nlocal, const int nall, const int max_nbors,
return success;
// If atom type constants fit in shared memory use fast kernel
shared_types=true;
int lj_types=ntypes;
shared_types=false;
int max_shared_types=this->device->max_shared_types();
if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
lj_types=max_shared_types;
shared_types=true;
}
_lj_types=lj_types;
_nparams = nparams;
_nelements = nelements;
UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
UCL_WRITE_ONLY);
for (int i=0; i<nparams; i++) {
dview[i].x=(numtyp)0;
dview[i].y=(numtyp)0;
dview[i].z=(numtyp)0;
dview[i].w=(numtyp)0;
}
// pack coefficients into arrays
sw1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<nparams; i++) {
dview[i].x=static_cast<numtyp>(epsilon[i]);
dview[i].y=static_cast<numtyp>(sigma[i]);
dview[i].z=static_cast<numtyp>(lambda[i]);
dview[i].w=static_cast<numtyp>(gamma[i]);
}
ucl_copy(sw1,dview,false);
sw1_tex.get_texture(*(this->pair_program),"sw1_tex");
sw1_tex.bind_float(sw1,4);
sw2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<nparams; i++) {
dview[i].x=static_cast<numtyp>(biga[i]);
dview[i].y=static_cast<numtyp>(bigb[i]);
dview[i].z=static_cast<numtyp>(powerp[i]);
dview[i].w=static_cast<numtyp>(powerq[i]);
}
ucl_copy(sw2,dview,false);
sw2_tex.get_texture(*(this->pair_program),"sw2_tex");
sw2_tex.bind_float(sw2,4);
sw3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<nparams; i++) {
dview[i].x=static_cast<numtyp>(cut[i]);
dview[i].y=static_cast<numtyp>(cutsq[i]);
dview[i].z=static_cast<numtyp>(costheta[i]);
dview[i].w=(numtyp)0;
}
ucl_copy(sw3,dview,false);
sw3_tex.get_texture(*(this->pair_program),"sw3_tex");
sw3_tex.bind_float(sw3,4);
UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
*(this->ucl_device), UCL_WRITE_ONLY);
elem2param.alloc(nelements*nelements*nelements,*(this->ucl_device),
UCL_READ_ONLY);
for (int i = 0; i < nelements; i++)
for (int j = 0; j < nelements; j++)
for (int k = 0; k < nelements; k++) {
int idx = i*nelements*nelements+j*nelements+k;
dview_elem2param[idx] = host_elem2param[i][j][k];
}
ucl_copy(elem2param,dview_elem2param,false);
UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
for (int i = 0; i < lj_types; i++)
dview_map[i] = host_map[i];
map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
ucl_copy(map,dview_map,false);
_allocated=true;
this->_max_bytes=0;
this->_max_bytes=sw1.row_bytes()+sw2.row_bytes()+sw3.row_bytes()+
map.row_bytes()+elem2param.row_bytes();
return 0;
}
@ -86,6 +156,11 @@ void SWT::clear() {
return;
_allocated=false;
sw1.clear();
sw2.clear();
sw3.clear();
map.clear();
elem2param.clear();
this->clear_atomic();
}
@ -121,22 +196,23 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
int nbor_pitch=this->nbor->nbor_pitch();
this->time_pair.start();
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &this->ans->force,
&this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom, &sw_cut, &sw_epsilon, &sw_sigma,
&sw_biga, &sw_bigb, &sw_powerp, &sw_powerq, &sw_cutsq);
this->k_pair.run(&this->atom->x, &sw1, &sw2, &sw3,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv,
&eflag, &vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom);
BX=this->block_size();
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/(KTHREADS*JTHREADS))));
this->k_three_center.set_size(GX,BX);
this->k_three_center.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &this->ans->force,
&this->ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &evatom,
&sw_cut, &sw_epsilon, &sw_sigma, &sw_lambda, &sw_gamma,
&sw_costheta, &sw_cutsq);
this->k_three_center.run(&this->atom->x, &sw1, &sw2, &sw3,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &evatom);
Answer<numtyp,acctyp> *end_ans;
#ifdef THREE_CONCURRENT
end_ans=this->ans2;
@ -145,20 +221,20 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
#endif
if (evatom!=0) {
this->k_three_end_vatom.set_size(GX,BX);
this->k_three_end_vatom.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &end_ans->force,
&end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &sw_cut,
&sw_epsilon, &sw_sigma, &sw_lambda, &sw_gamma,
&sw_costheta, &sw_cutsq);
this->k_three_end_vatom.run(&this->atom->x, &sw1, &sw2, &sw3,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom);
} else {
this->k_three_end.set_size(GX,BX);
this->k_three_end.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &end_ans->force,
&end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &sw_cut,
&sw_epsilon, &sw_sigma, &sw_lambda, &sw_gamma,
&sw_costheta, &sw_cutsq);
this->k_three_end.run(&this->atom->x, &sw1, &sw2, &sw3,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom);
}
this->time_pair.stop();
}