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Feb2021 GPU Package Update - GPU Package Files

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This commit is contained in:
Michael Brown
2021-02-15 08:20:50 -08:00
parent 16004e8f45
commit e7e2d2323b
345 changed files with 13424 additions and 7708 deletions
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266
lib/gpu/lal_sw.cpp
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@ -43,114 +43,83 @@ int SWT::bytes_per_atom(const int max_nbors) const {
}
template <class numtyp, class acctyp>
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 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, double **ncutsq,
double **ncut, double **sigma, double **powerp, double **powerq,
double **sigma_gamma, double **c1, double **c2, double **c3,
double **c4, double **c5, double **c6, double ***lambda_epsilon,
double ***costheta, const int *map, int ***e2param) {
_lj_types=ntypes;
int oldparam=-1;
int onetype=-1;
int onetype3=0;
int spq=1;
int mtypes=0;
#ifdef USE_OPENCL
for (int ii=1; ii<ntypes; ii++) {
int i=map[ii];
if (i<0) continue;
for (int jj=1; jj<ntypes; jj++) {
int j=map[jj];
if (j<0) continue;
if (powerp[ii][jj] != 4.0 || powerq[ii][jj] != 0.0)
spq=0;
for (int kk=1; kk<ntypes; kk++) {
int k=map[kk];
if (k<0) continue;
int param=e2param[i][j][k];
if (oldparam!=param) {
oldparam=param;
onetype=ntypes*ii+jj;
onetype3=ntypes*ntypes*ii+ntypes*jj+kk;
mtypes++;
}
}
}
}
if (mtypes>1) onetype=-1;
#endif
int success;
success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
_screen,sw,"k_sw","k_sw_three_center",
"k_sw_three_end","k_sw_short_nbor");
"k_sw_three_end","k_sw_short_nbor",onetype,
onetype3,spq);
if (success!=0)
return success;
// If atom type constants fit in shared memory use fast kernel
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;
UCL_H_Vec<numtyp> host_write(ntypes*ntypes*ntypes*4,*(this->ucl_device),
UCL_WRITE_ONLY);
host_write.zero();
_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;
for (int i=1; i<ntypes; i++)
for (int j=1; j<ntypes; j++) {
double ccutsq = ncut[i][j]*ncut[i][j];
if (ccutsq > 0.0 && ncutsq[i][j]>=ccutsq)
ncutsq[i][j]=ccutsq*0.98;
}
// 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++) {
double sw_cut = cut[i];
double sw_cutsq = cutsq[i];
if (sw_cutsq>=sw_cut*sw_cut)
sw_cutsq=sw_cut*sw_cut-1e-4;
dview[i].x=static_cast<numtyp>(sw_cut);
dview[i].y=static_cast<numtyp>(sw_cutsq);
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 < ntypes; i++)
dview_map[i] = host_map[i];
map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
ucl_copy(map,dview_map,false);
cutsq.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack1(ntypes,ntypes,cutsq,host_write,ncutsq);
sw_pre.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,ntypes,sw_pre,host_write,ncut,sigma,
powerp,powerq);
c_14.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,ntypes,c_14,host_write,c1,c2,c3,c4);
c_56.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack2(ntypes,ntypes,c_56,host_write,c5,c6);
cut_sigma_gamma.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack2(ntypes,ntypes,cut_sigma_gamma,host_write,ncut,
sigma_gamma);
sw_pre3.alloc(ntypes*ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack2(ntypes,sw_pre3,host_write,lambda_epsilon,costheta);
_allocated=true;
this->_max_bytes=sw1.row_bytes()+sw2.row_bytes()+sw3.row_bytes()+
map.row_bytes()+elem2param.row_bytes();
this->_max_bytes=cutsq.row_bytes()+sw_pre.row_bytes()+c_14.row_bytes()+
c_56.row_bytes()+cut_sigma_gamma.row_bytes()+sw_pre3.row_bytes();
return 0;
}
@ -160,11 +129,12 @@ void SWT::clear() {
return;
_allocated=false;
sw1.clear();
sw2.clear();
sw3.clear();
map.clear();
elem2param.clear();
cutsq.clear();
sw_pre.clear();
c_14.clear();
c_56.clear();
cut_sigma_gamma.clear();
sw_pre3.clear();
this->clear_atomic();
}
@ -179,58 +149,33 @@ double SWT::host_memory_usage() const {
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
// Compute the block size and grid size to keep all cores busy
int BX=this->block_pair();
int eflag, vflag;
if (_eflag)
eflag=1;
else
eflag=0;
if (_vflag)
vflag=1;
else
vflag=0;
int SWT::loop(const int eflag, const int vflag, const int evatom,
bool &success) {
const int nbor_pitch=this->nbor->nbor_pitch();
// build the short neighbor list
int ainum=this->_ainum;
int nbor_pitch=this->nbor->nbor_pitch();
int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
(BX/this->_threads_per_atom)));
this->time_pair.start();
int BX=this->block_pair();
int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &sw3, &map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor, &ainum,
&nbor_pitch, &this->_threads_per_atom);
this->k_short_nbor.run(&this->atom->x, &cutsq, &_lj_types,
&this->nbor->dev_nbor, &this->nbor->dev_packed,
&ainum, &nbor_pitch, &this->_threads_per_atom);
// this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1
// this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1
ainum=this->ans->inum();
nbor_pitch=this->nbor->nbor_pitch();
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->time_pair.start();
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &sw1, &sw2, &sw3,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&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, &sw1, &sw2, &sw3,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &evatom);
this->k_3center_sel->set_size(GX,BX);
this->k_3center_sel->run(&this->atom->x, &cut_sigma_gamma, &sw_pre3,
&_lj_types, &this->nbor->dev_nbor,
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom, &evatom);
Answer<numtyp,acctyp> *end_ans;
#ifdef THREE_CONCURRENT
@ -240,25 +185,32 @@ 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, &sw1, &sw2, &sw3,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
this->k_three_end_vatom.run(&this->atom->x, &cut_sigma_gamma,
&sw_pre3, &_lj_types, &this->nbor->dev_nbor,
&this->nbor->three_ilist, &end_ans->force,
&end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch,&this->_threads_per_atom,
&this->_gpu_nbor);
} else {
this->k_three_end.set_size(GX,BX);
this->k_three_end.run(&this->atom->x, &sw1, &sw2, &sw3,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
this->k_3end_sel->set_size(GX,BX);
this->k_3end_sel->run(&this->atom->x, &cut_sigma_gamma, &sw_pre3,
&_lj_types, &this->nbor->dev_nbor,
&this->nbor->three_ilist, &end_ans->force,
&end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
&this->_threads_per_atom, &this->_gpu_nbor);
}
BX=this->block_pair();
int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
this->k_sel->set_size(GXT,BX);
this->k_sel->run(&this->atom->x, &sw_pre, &c_14, &c_56,
&_lj_types, &this->nbor->dev_nbor,
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->_threads_per_atom, &GX);
this->time_pair.stop();
return GX;
}
template class SW<PRECISION,ACC_PRECISION>;