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/***************************************************************************
charmm.cpp
-------------------
W. Michael Brown (ORNL)
Class for acceleration of the charmm/coul pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#if defined(USE_OPENCL)
#include "charmm_cl.h"
#elif defined(USE_CUDART)
const char *charmm_long=0;
#else
#include "charmm_cubin.h"
#endif
#include "lal_charmm.h"
#include <cassert>
namespace LAMMPS_AL {
#define CHARMMT CHARMM<numtyp, acctyp>
extern Device<PRECISION,ACC_PRECISION> device;
template <class numtyp, class acctyp>
CHARMMT::CHARMM() : BaseCharge<numtyp,acctyp>(),
_allocated(false) {
}
template <class numtyp, class acctyp>
CHARMMT::~CHARMM() {
clear();
}
template <class numtyp, class acctyp>
int CHARMMT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int CHARMMT::init(const int ntypes, double host_cut_bothsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
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 cut_lj_innersq,
const double cut_coul_innersq, const double denom_lj,
const double denom_coul, double **epsilon,
double **sigma, const bool mix_arithmetic) {
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
gpu_split,_screen,charmm,"k_charmm");
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_bio_shared_types=this->device->max_bio_shared_types();
if (this->_block_bio_size>=64 && mix_arithmetic &&
lj_types<=max_bio_shared_types)
shared_types=true;
_lj_types=lj_types;
// Allocate a host write buffer for data initialization
int h_size=lj_types*lj_types;
if (h_size<max_bio_shared_types)
h_size=max_bio_shared_types;
UCL_H_Vec<numtyp> host_write(h_size*32,*(this->ucl_device),
UCL_WRITE_ONLY);
for (int i=0; i<h_size*32; 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_lj3,host_lj4);
if (shared_types) {
ljd.alloc(max_bio_shared_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->self_pack2(ntypes,ljd,host_write,epsilon,sigma);
}
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_bothsq = host_cut_bothsq;
_cut_coulsq = host_cut_coulsq;
_cut_ljsq = host_cut_ljsq;
_cut_lj_innersq = cut_lj_innersq;
_cut_coul_innersq = cut_coul_innersq;
_qqrd2e=qqrd2e;
_denom_lj=denom_lj;
_denom_coul=denom_coul;
_allocated=true;
this->_max_bytes=lj1.row_bytes()+ljd.row_bytes()+sp_lj.row_bytes();
return 0;
}
template <class numtyp, class acctyp>
void CHARMMT::clear() {
if (!_allocated)
return;
_allocated=false;
lj1.clear();
ljd.clear();
sp_lj.clear();
this->clear_atomic();
}
template <class numtyp, class acctyp>
double CHARMMT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(CHARMM<numtyp,acctyp>);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int CHARMMT::loop(const int eflag, const int vflag) {
// Compute the block size and grid size to keep all cores busy
const int BX=this->_block_bio_size;
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_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &ljd, &sp_lj,
&this->nbor->dev_nbor, this->_nbor_data,
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch, &this->atom->q,
&_cut_coulsq, &_qqrd2e, &_denom_lj, &_denom_coul,
&_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq,
&_cut_coul_innersq, &this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &lj1, &_lj_types, &sp_lj,
&this->nbor->dev_nbor, this->_nbor_data,
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch, &this->atom->q,
&_cut_coulsq, &_qqrd2e, &_denom_lj, &_denom_coul,
&_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq,
&_cut_coul_innersq, &this->_threads_per_atom);
}
this->time_pair.stop();
return GX;
}
template class CHARMM<PRECISION,ACC_PRECISION>;
}
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