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lal_eam.cpp
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/***************************************************************************
lal_eam.cpp
-------------------
W. Michael Brown, Trung Dac Nguyen (ORNL)
Class for acceleration of the eam pair style.
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov nguyentd@ornl.gov
***************************************************************************/
#ifdef USE_OPENCL
#include "eam_cl.h"
#else
#include "eam_ptx.h"
#endif
#include "lal_eam.h"
#include <cassert>
using namespace LAMMPS_AL;
#define EAMT EAM<numtyp, acctyp>
extern Device<PRECISION,ACC_PRECISION> device;
template <class numtyp, class acctyp>
EAMT::EAM() : BaseAtomic<numtyp,acctyp>(), _allocated(false) {
}
template <class numtyp, class acctyp>
EAMT::~EAM() {
clear();
}
template <class numtyp, class acctyp>
int EAMT::init(const int ntypes, double host_cutforcesq,
int **host_type2rhor, int **host_type2z2r, int *host_type2frho,
double ***host_rhor_spline, double ***host_z2r_spline,
double ***host_frho_spline,
double rdr, double rdrho, int nrhor, int nrho,
int nz2r, int nfrho, int nr,
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,eam);
if (success!=0)
return success;
// allocate fp
bool cpuview=false;
if (this->ucl_device->device_type()==UCL_CPU)
cpuview=true;
_max_fp_size=static_cast<int>(static_cast<double>(nall)*1.10);
host_fp.alloc(_max_fp_size,*(this->ucl_device));
if (cpuview)
dev_fp.view(host_fp);
else
dev_fp.alloc(_max_fp_size,*(this->ucl_device),UCL_WRITE_ONLY);
k_energy.set_function(*(this->pair_program),"kernel_energy");
fp_tex.get_texture(*(this->pair_program),"fp_tex");
fp_tex.bind_float(dev_fp,1);
// Initialize timers for selected GPU
time_pair2.init(*(this->ucl_device));
time_pair2.zero();
time_fp1.init(*(this->ucl_device));
time_fp1.zero();
time_fp2.init(*(this->ucl_device));
time_fp2.zero();
// 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;
}
_ntypes=lj_types;
_cutforcesq=host_cutforcesq;
_rdr=rdr;
_rdrho = rdrho;
_nrhor=nrhor;
_nrho=nrho;
_nz2r=nz2r;
_nfrho=nfrho;
_nr=nr;
UCL_H_Vec<numtyp> dview_type(lj_types*lj_types*2,*(this->ucl_device),
UCL_WRITE_OPTIMIZED);
for (int i=0; i<lj_types*lj_types*2; i++)
dview_type[i]=(numtyp)0.0;
// pack type2rhor and type2z2r
type2rhor_z2r.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack2(ntypes,lj_types,type2rhor_z2r,dview_type,
host_type2rhor,
host_type2z2r);
// pack type2frho
UCL_H_Vec<numtyp> dview_type2frho(ntypes,*(this->ucl_device),
UCL_WRITE_OPTIMIZED);
type2frho.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY);
for (int i=0; i<ntypes; i++)
dview_type2frho[i]=(numtyp)host_type2frho[i];
ucl_copy(type2frho,dview_type2frho,false);
// pack frho_spline
UCL_H_Vec<numtyp> dview_frho_spline(nfrho*(nr+1)*7,*(this->ucl_device),
UCL_WRITE_OPTIMIZED);
for (int ix=0; ix<nfrho; ix++)
for (int iy=0; iy<nr+1; iy++)
for (int iz=0; iz<7; iz++)
dview_frho_spline[ix*(nr+1)*7+iy*7+iz]=host_frho_spline[ix][iy][iz];
frho_spline.alloc(nfrho*(nr+1)*7,*(this->ucl_device),UCL_READ_ONLY);
ucl_copy(frho_spline,dview_frho_spline,false);
// pack rhor_spline
UCL_H_Vec<numtyp> dview_rhor_spline(nrhor*(nr+1)*7,*(this->ucl_device),
UCL_WRITE_OPTIMIZED);
for (int ix=0; ix<nrhor; ix++)
for (int iy=0; iy<nr+1; iy++)
for (int iz=0; iz<7; iz++)
dview_rhor_spline[ix*(nr+1)*7+iy*7+iz]=host_rhor_spline[ix][iy][iz];
rhor_spline.alloc(nrhor*(nr+1)*7,*(this->ucl_device),UCL_READ_ONLY);
ucl_copy(rhor_spline,dview_rhor_spline,false);
// pack z2r_spline
UCL_H_Vec<numtyp> dview_z2r_spline(nz2r*(nr+1)*7,*(this->ucl_device),
UCL_WRITE_OPTIMIZED);
for (int ix=0; ix<nz2r; ix++)
for (int iy=0; iy<nr+1; iy++)
for (int iz=0; iz<7; iz++)
dview_z2r_spline[ix*(nr+1)*7+iy*7+iz]=host_z2r_spline[ix][iy][iz];
z2r_spline.alloc(nz2r*(nr+1)*7,*(this->ucl_device),UCL_READ_ONLY);
ucl_copy(z2r_spline,dview_z2r_spline,false);
_allocated=true;
this->_max_bytes=type2rhor_z2r.row_bytes()
+ type2frho.row_bytes()
+ rhor_spline.row_bytes()+z2r_spline.row_bytes()
+ frho_spline.row_bytes()
+ dev_fp.row_bytes();
return 0;
}
template <class numtyp, class acctyp>
void EAMT::clear() {
if (!_allocated)
return;
_allocated=false;
type2rhor_z2r.clear();
type2frho.clear();
rhor_spline.clear();
z2r_spline.clear();
frho_spline.clear();
host_fp.clear();
dev_fp.clear();
time_pair2.clear();
time_fp1.clear();
time_fp2.clear();
this->clear_atomic();
}
template <class numtyp, class acctyp>
double EAMT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(EAM<numtyp,acctyp>);
}
// ---------------------------------------------------------------------------
// Copy nbor list from host if necessary and then compute atom energies/forces
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void EAMT::compute(const int f_ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *ilist, int *numj, int **firstneigh,
const bool eflag, const bool vflag,
const bool eatom, const bool vatom,
int &host_start, const double cpu_time,
bool &success, double *fp) {
this->acc_timers();
if (this->device->time_device()) {
// Put time from the second part to the total time_pair
this->time_pair.add_time_to_total(time_pair2.time());
// Add transfer time from device -> host after part 1
this->atom->add_transfer_time(time_fp1.time());
// Add transfer time from host -> device before part 2
this->atom->add_transfer_time(time_fp2.time());
}
if (inum_full==0) {
host_start=0;
// Make sure textures are correct if realloc by a different hybrid style
this->resize_atom(0,nall,success);
this->zero_timers();
return;
}
int ago=this->hd_balancer.ago_first(f_ago);
int inum=this->hd_balancer.balance(ago,inum_full,cpu_time);
this->ans->inum(inum);
host_start=inum;
// ------------------- Resize FP Array for EAM --------------------
if (nall>_max_fp_size) {
dev_fp.clear();
host_fp.clear();
_max_fp_size=static_cast<int>(static_cast<double>(nall)*1.10);
host_fp.alloc(_max_fp_size,*(this->ucl_device));
if (this->ucl_device->device_type()==UCL_CPU)
dev_fp.view(host_fp);
else
dev_fp.alloc(_max_fp_size,*(this->ucl_device),UCL_WRITE_ONLY);
fp_tex.bind_float(dev_fp,1);
}
// -----------------------------------------------------------------
if (ago==0) {
this->reset_nbors(nall, inum, ilist, numj, firstneigh, success);
if (!success)
return;
}
this->atom->cast_x_data(host_x,host_type);
this->atom->add_x_data(host_x,host_type);
loop(eflag,vflag);
// copy fp from device to host for comm
time_fp1.start();
ucl_copy(host_fp,dev_fp,false);
time_fp1.stop();
double t = MPI_Wtime();
numtyp *ap=host_fp.begin();
for (int i=0; i<inum; i++) {
fp[i]=*ap;
ap++;
}
this->atom->add_cast_time(MPI_Wtime() - t);
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU and then compute per-atom densities
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** EAMT::compute(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag,
int **nspecial, int **special, const bool eflag,
const bool vflag, const bool eatom,
const bool vatom, int &host_start,
int **ilist, int **jnum,
const double cpu_time, bool &success,
double *fp, int &inum) {
this->acc_timers();
if (this->device->time_device()) {
// Put time from the second part to the total time_pair
this->time_pair.add_time_to_total(time_pair2.time());
// Add transfer time from device -> host after part 1
this->atom->add_transfer_time(time_fp1.time());
// Add transfer time from host -> device before part 2
this->atom->add_transfer_time(time_fp2.time());
}
if (inum_full==0) {
host_start=0;
// Make sure textures are correct if realloc by a different hybrid style
this->resize_atom(0,nall,success);
this->zero_timers();
return NULL;
}
// load balance, returning the atom count on the device (inum)
this->hd_balancer.balance(cpu_time);
inum=this->hd_balancer.get_gpu_count(ago,inum_full);
this->ans->inum(inum);
host_start=inum;
// ------------------- Resize FP Array for EAM --------------------
if (nall>_max_fp_size) {
dev_fp.clear();
host_fp.clear();
_max_fp_size=static_cast<int>(static_cast<double>(nall)*1.10);
host_fp.alloc(_max_fp_size,*(this->ucl_device));
if (this->ucl_device->device_type()==UCL_CPU)
dev_fp.view(host_fp);
else
dev_fp.alloc(_max_fp_size,*(this->ucl_device),UCL_WRITE_ONLY);
fp_tex.bind_float(dev_fp,1);
}
// -----------------------------------------------------------------
// Build neighbor list on GPU if necessary
if (ago==0) {
this->build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
sublo, subhi, tag, nspecial, special, success);
if (!success)
return NULL;
} else {
this->atom->cast_x_data(host_x,host_type);
this->atom->add_x_data(host_x,host_type);
}
*ilist=this->nbor->host_ilist.begin();
*jnum=this->nbor->host_acc.begin();
loop(eflag,vflag);
// copy fp from device to host for comm
time_fp1.start();
ucl_copy(host_fp,dev_fp,false);
time_fp1.stop();
double t = MPI_Wtime();
numtyp *ap=host_fp.begin();
for (int i=0; i<inum; i++) {
fp[i]=*ap;
ap++;
}
this->atom->add_cast_time(MPI_Wtime() - t);
return this->nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Copy nbor list from host if necessary and then calculate forces, virials,..
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void EAMT::compute2(int *ilist, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, double *host_fp) {
time_fp2.start();
this->cast_fp_data(host_fp);
this->hd_balancer.start_timer();
this->add_fp_data();
time_fp2.stop();
loop2(eflag,vflag);
if (ilist == NULL)
this->ans->copy_answers(eflag,vflag,eatom,vatom);
else
this->ans->copy_answers(eflag,vflag,eatom,vatom, ilist);
this->device->add_ans_object(this->ans);
this->hd_balancer.stop_timer();
}
// ---------------------------------------------------------------------------
// Calculate per-atom energies and forces
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void EAMT::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();
this->k_energy.set_size(GX,BX);
this->k_energy.run(&this->atom->dev_x.begin(),
&type2rhor_z2r.begin(), &type2frho.begin(),
&rhor_spline.begin(), &frho_spline.begin(),
&this->nbor->dev_nbor.begin(), &this->_nbor_data->begin(),
&dev_fp.begin(),
&this->ans->dev_engv.begin(),
&eflag, &ainum,
&nbor_pitch,
&_ntypes, &_cutforcesq,
&_rdr, &_rdrho,
&_nrho, &_nr,
&this->_threads_per_atom);
this->time_pair.stop();
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void EAMT::loop2(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_pair2.start();
if (shared_types) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->dev_x.begin(), &dev_fp.begin(),
&type2rhor_z2r.begin(),
&rhor_spline.begin(), &z2r_spline.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, &_cutforcesq, &_rdr, &_nr,
&this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->dev_x.begin(), &dev_fp.begin(),
&type2rhor_z2r.begin(),
&rhor_spline.begin(), &z2r_spline.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, &_ntypes, &_cutforcesq, &_rdr, &_nr,
&this->_threads_per_atom);
}
this->time_pair2.stop();
}
template class EAM<PRECISION,ACC_PRECISION>;

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