forked from lijiext/lammps
156 lines
5.4 KiB
C++
156 lines
5.4 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
http://lammps.sandia.gov, Sandia National Laboratories
|
|
Steve Plimpton, sjplimp@sandia.gov
|
|
|
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
|
certain rights in this software. This software is distributed under
|
|
the GNU General Public License.
|
|
|
|
See the README file in the top-level LAMMPS directory.
|
|
------------------------------------------------------------------------- */
|
|
|
|
/* ----------------------------------------------------------------------
|
|
Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifdef USE_OPENCL
|
|
#include "morse_gpu_cl.h"
|
|
#else
|
|
#include "morse_gpu_ptx.h"
|
|
#endif
|
|
|
|
#include "morse_gpu_memory.h"
|
|
#include <cassert>
|
|
#define MOR_GPU_MemoryT MOR_GPU_Memory<numtyp, acctyp>
|
|
|
|
extern PairGPUDevice<PRECISION,ACC_PRECISION> pair_gpu_device;
|
|
|
|
template <class numtyp, class acctyp>
|
|
MOR_GPU_MemoryT::MOR_GPU_Memory() : AtomicGPUMemory<numtyp,acctyp>(), _allocated(false) {
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
MOR_GPU_MemoryT::~MOR_GPU_Memory() {
|
|
clear();
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
int MOR_GPU_MemoryT::bytes_per_atom(const int max_nbors) const {
|
|
return this->bytes_per_atom_atomic(max_nbors);
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
int MOR_GPU_MemoryT::init(const int ntypes,
|
|
double **host_cutsq, double **host_morse1,
|
|
double **host_r0, double **host_alpha,
|
|
double **host_d0, 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) {
|
|
int success;
|
|
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
|
|
_screen,morse_gpu_kernel);
|
|
if (success!=0)
|
|
return success;
|
|
|
|
// If atom type constants fit in shared memory use fast kernel
|
|
int types=ntypes;
|
|
shared_types=false;
|
|
int max_shared_types=this->device->max_shared_types();
|
|
if (types<=max_shared_types && this->_block_size>=max_shared_types) {
|
|
types=max_shared_types;
|
|
shared_types=true;
|
|
}
|
|
_types=types;
|
|
|
|
// Allocate a host write buffer for data initialization
|
|
UCL_H_Vec<numtyp> host_write(types*types*32,*(this->ucl_device),
|
|
UCL_WRITE_OPTIMIZED);
|
|
|
|
for (int i=0; i<types*types; i++)
|
|
host_write[i]=0.0;
|
|
|
|
mor1.alloc(types*types,*(this->ucl_device),UCL_READ_ONLY);
|
|
this->atom->type_pack4(ntypes,types,mor1,host_write,host_cutsq,host_morse1,
|
|
host_r0,host_alpha);
|
|
|
|
mor2.alloc(types*types,*(this->ucl_device),UCL_READ_ONLY);
|
|
this->atom->type_pack2(ntypes,types,mor2,host_write,host_d0,host_offset);
|
|
|
|
UCL_H_Vec<double> dview;
|
|
sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
|
|
dview.view(host_special_lj,4,*(this->ucl_device));
|
|
ucl_copy(sp_lj,dview,false);
|
|
|
|
_allocated=true;
|
|
this->_max_bytes=mor1.row_bytes()+mor2.row_bytes()+sp_lj.row_bytes();
|
|
return 0;
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
void MOR_GPU_MemoryT::clear() {
|
|
if (!_allocated)
|
|
return;
|
|
_allocated=false;
|
|
|
|
mor1.clear();
|
|
mor2.clear();
|
|
sp_lj.clear();
|
|
this->clear_atomic();
|
|
}
|
|
|
|
template <class numtyp, class acctyp>
|
|
double MOR_GPU_MemoryT::host_memory_usage() const {
|
|
return this->host_memory_usage_atomic()+sizeof(MOR_GPU_Memory<numtyp,acctyp>);
|
|
}
|
|
|
|
// ---------------------------------------------------------------------------
|
|
// Calculate energies, forces, and torques
|
|
// ---------------------------------------------------------------------------
|
|
template <class numtyp, class acctyp>
|
|
void MOR_GPU_MemoryT::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(), &mor1.begin(),
|
|
&mor2.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->_threads_per_atom);
|
|
} else {
|
|
this->k_pair.set_size(GX,BX);
|
|
this->k_pair.run(&this->atom->dev_x.begin(), &mor1.begin(), &mor2.begin(),
|
|
&_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->_threads_per_atom);
|
|
}
|
|
this->time_pair.stop();
|
|
}
|
|
|
|
template class MOR_GPU_Memory<PRECISION,ACC_PRECISION>;
|
|
|