forked from lijiext/lammps
169 lines
5.7 KiB
C++
169 lines
5.7 KiB
C++
/***************************************************************************
|
|
lj_class2_long.cpp
|
|
-------------------
|
|
W. Michael Brown
|
|
|
|
Host code for COMPASS LJ long potential acceleration
|
|
|
|
__________________________________________________________________________
|
|
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
|
__________________________________________________________________________
|
|
|
|
begin : Mon May 16 2011
|
|
email : brownw@ornl.gov
|
|
***************************************************************************/
|
|
|
|
#ifdef USE_OPENCL
|
|
#include "lj_class2_long_cl.h"
|
|
#else
|
|
#include "lj_class2_long_ptx.h"
|
|
#endif
|
|
|
|
#include "lj_class2_long.h"
|
|
#include <cassert>
|
|
using namespace LAMMPS_AL;
|
|
|
|
#define LJClass2LongT LJClass2Long<numtyp, acctyp>
|
|
|
|
extern PairGPUDevice<PRECISION,ACC_PRECISION> pair_gpu_device;
|
|
|
|
template <class numtyp, class acctyp>
|
|
LJClass2LongT::LJClass2Long() : ChargeGPUMemory<numtyp,acctyp>(),
|
|
_allocated(false) {
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
LJClass2LongT::~LJClass2Long() {
|
|
clear();
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
int LJClass2LongT::bytes_per_atom(const int max_nbors) const {
|
|
return this->bytes_per_atom_atomic(max_nbors);
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
int LJClass2LongT::init(const int ntypes, double **host_cutsq,
|
|
double **host_lj1, double **host_lj2, double **host_lj3,
|
|
double **host_lj4, double **host_offset,
|
|
double *host_special_lj, const int nlocal,
|
|
const int nall, const int max_nbors,
|
|
const int maxspecial, const double cell_size,
|
|
const double gpu_split, FILE *_screen,
|
|
double **host_cut_ljsq, const double host_cut_coulsq,
|
|
double *host_special_coul, const double qqrd2e,
|
|
const double g_ewald) {
|
|
int success;
|
|
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
|
|
_screen,lj_class2_long);
|
|
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;
|
|
|
|
// Allocate a host write buffer for data initialization
|
|
UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
|
|
UCL_WRITE_OPTIMIZED);
|
|
|
|
for (int i=0; i<lj_types*lj_types; i++)
|
|
host_write[i]=0.0;
|
|
|
|
lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
|
|
this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
|
|
host_cutsq, host_cut_ljsq);
|
|
|
|
lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
|
|
this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4,
|
|
host_offset);
|
|
|
|
sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
|
|
for (int i=0; i<4; i++) {
|
|
host_write[i]=host_special_lj[i];
|
|
host_write[i+4]=host_special_coul[i];
|
|
}
|
|
ucl_copy(sp_lj,host_write,8,false);
|
|
|
|
_cut_coulsq=host_cut_coulsq;
|
|
_qqrd2e=qqrd2e;
|
|
_g_ewald=g_ewald;
|
|
|
|
_allocated=true;
|
|
this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+sp_lj.row_bytes();
|
|
return 0;
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
void LJClass2LongT::clear() {
|
|
if (!_allocated)
|
|
return;
|
|
_allocated=false;
|
|
|
|
lj1.clear();
|
|
lj3.clear();
|
|
sp_lj.clear();
|
|
this->clear_atomic();
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
double LJClass2LongT::host_memory_usage() const {
|
|
return this->host_memory_usage_atomic()+sizeof(LJClass2Long<numtyp,acctyp>);
|
|
}
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Calculate energies, forces, and torques
|
|
// ---------------------------------------------------------------------------
|
|
template <class numtyp, class acctyp>
|
|
void LJClass2LongT::loop(const bool _eflag, const bool _vflag) {
|
|
// Compute the block size and grid size to keep all cores busy
|
|
const int BX=this->block_size();
|
|
int eflag, vflag;
|
|
if (_eflag)
|
|
eflag=1;
|
|
else
|
|
eflag=0;
|
|
|
|
if (_vflag)
|
|
vflag=1;
|
|
else
|
|
vflag=0;
|
|
|
|
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
|
|
(BX/this->_threads_per_atom)));
|
|
|
|
int ainum=this->ans->inum();
|
|
int nbor_pitch=this->nbor->nbor_pitch();
|
|
this->time_pair.start();
|
|
if (shared_types) {
|
|
this->k_pair_fast.set_size(GX,BX);
|
|
this->k_pair_fast.run(&this->atom->dev_x.begin(), &lj1.begin(),
|
|
&lj3.begin(), &sp_lj.begin(),
|
|
&this->nbor->dev_nbor.begin(),
|
|
&this->_nbor_data->begin(),
|
|
&this->ans->dev_ans.begin(),
|
|
&this->ans->dev_engv.begin(), &eflag, &vflag,
|
|
&ainum, &nbor_pitch, &this->atom->dev_q.begin(),
|
|
&_cut_coulsq, &_qqrd2e, &_g_ewald,
|
|
&this->_threads_per_atom);
|
|
} else {
|
|
this->k_pair.set_size(GX,BX);
|
|
this->k_pair.run(&this->atom->dev_x.begin(), &lj1.begin(), &lj3.begin(),
|
|
&_lj_types, &sp_lj.begin(), &this->nbor->dev_nbor.begin(),
|
|
&this->_nbor_data->begin(), &this->ans->dev_ans.begin(),
|
|
&this->ans->dev_engv.begin(), &eflag, &vflag, &ainum,
|
|
&nbor_pitch, &this->atom->dev_q.begin(), &_cut_coulsq,
|
|
&_qqrd2e, &_g_ewald, &this->_threads_per_atom);
|
|
}
|
|
this->time_pair.stop();
|
|
}
|
|
|
|
template class LJClass2Long<PRECISION,ACC_PRECISION>;
|
|
|