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/***************************************************************************
sw.cpp
-------------------
W. Michael Brown (ORNL)
Class for acceleration of the sw pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin : Tue March 26, 2013
email : brownw@ornl.gov
***************************************************************************/
#if defined(USE_OPENCL)
#include "sw_cl.h"
#elif defined(USE_CUDART)
const char *sw=0;
#else
#include "sw_cubin.h"
#endif
#include "lal_sw.h"
#include <cassert>
namespace LAMMPS_AL {
#define SWT SW<numtyp, acctyp>
extern Device<PRECISION,ACC_PRECISION> device;
template <class numtyp, class acctyp>
SWT::SW() : BaseThree<numtyp,acctyp>(), _allocated(false) {
}
template <class numtyp, class acctyp>
SWT::~SW() {
clear();
}
template <class numtyp, class acctyp>
int SWT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
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, 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",onetype,
onetype3,spq);
if (success!=0)
return success;
UCL_H_Vec<numtyp> host_write(ntypes*ntypes*ntypes*4,*(this->ucl_device),
UCL_WRITE_ONLY);
host_write.zero();
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
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=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;
}
template <class numtyp, class acctyp>
void SWT::clear() {
if (!_allocated)
return;
_allocated=false;
cutsq.clear();
sw_pre.clear();
c_14.clear();
c_56.clear();
cut_sigma_gamma.clear();
sw_pre3.clear();
this->clear_atomic();
}
template <class numtyp, class acctyp>
double SWT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(SW<numtyp,acctyp>);
}
#define KTHREADS this->_threads_per_atom
#define JTHREADS this->_threads_per_atom
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
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;
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, &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();
BX=this->block_size();
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/(KTHREADS*JTHREADS))));
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
end_ans=this->ans2;
#else
end_ans=this->ans;
#endif
if (evatom!=0) {
this->k_three_end_vatom.set_size(GX,BX);
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_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>;
}
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