git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6069 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
407
lib/gpu/pair_gpu_ans.cpp
Normal file
407
lib/gpu/pair_gpu_ans.cpp
Normal file
@ -0,0 +1,407 @@
|
||||
/* ----------------------------------------------------------------------
|
||||
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
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "pair_gpu_ans.h"
|
||||
|
||||
#define PairGPUAnsT PairGPUAns<numtyp,acctyp>
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
PairGPUAnsT::PairGPUAns() : _allocated(false),_eflag(false),_vflag(false),
|
||||
_inum(0),_ilist(NULL),_newton(false) {
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int PairGPUAnsT::bytes_per_atom() const {
|
||||
int bytes=11*sizeof(acctyp);
|
||||
if (_rot)
|
||||
bytes+=4*sizeof(acctyp);
|
||||
if (_charge)
|
||||
bytes+=sizeof(acctyp);
|
||||
return bytes;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
bool PairGPUAnsT::alloc(const int inum) {
|
||||
_max_local=static_cast<int>(static_cast<double>(inum)*1.10);
|
||||
|
||||
bool success=true;
|
||||
|
||||
int ans_elements=4;
|
||||
if (_rot)
|
||||
ans_elements+=4;
|
||||
|
||||
// Ignore host/device transfers?
|
||||
bool cpuview=false;
|
||||
if (dev->device_type()==UCL_CPU)
|
||||
cpuview=true;
|
||||
|
||||
// -------------------------- Host allocations
|
||||
success=success &&(host_ans.alloc(ans_elements*_max_local,*dev)==UCL_SUCCESS);
|
||||
success=success &&(host_engv.alloc(_ev_fields*_max_local,*dev)==UCL_SUCCESS);
|
||||
|
||||
// --------------------------- Device allocations
|
||||
if (cpuview) {
|
||||
dev_engv.view(host_engv);
|
||||
dev_ans.view(host_ans);
|
||||
} else {
|
||||
success=success && (dev_engv.alloc(_ev_fields*_max_local,*dev,
|
||||
UCL_WRITE_ONLY)==UCL_SUCCESS);
|
||||
success=success && (dev_ans.alloc(ans_elements*_max_local,
|
||||
*dev,UCL_WRITE_ONLY)==UCL_SUCCESS);
|
||||
}
|
||||
_gpu_bytes=dev_engv.row_bytes()+dev_ans.row_bytes();
|
||||
|
||||
_allocated=true;
|
||||
return success;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
bool PairGPUAnsT::init(const int inum, const bool charge, const bool rot,
|
||||
UCL_Device &devi) {
|
||||
clear();
|
||||
|
||||
bool success=true;
|
||||
_charge=charge;
|
||||
_rot=rot;
|
||||
_other=_charge || _rot;
|
||||
dev=&devi;
|
||||
|
||||
_e_fields=1;
|
||||
if (_charge)
|
||||
_e_fields++;
|
||||
_ev_fields=6+_e_fields;
|
||||
|
||||
// Initialize atom and nbor data
|
||||
int ef_inum=inum;
|
||||
if (ef_inum==0)
|
||||
ef_inum=1000;
|
||||
|
||||
// Initialize timers for the selected device
|
||||
time_answer.init(*dev);
|
||||
time_answer.zero();
|
||||
_time_cast=0.0;
|
||||
_time_cpu_idle=0.0;
|
||||
|
||||
return success && alloc(ef_inum);
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
bool PairGPUAnsT::add_fields(const bool charge, const bool rot) {
|
||||
bool realloc=false;
|
||||
if (charge && _charge==false) {
|
||||
_charge=true;
|
||||
_e_fields++;
|
||||
_ev_fields++;
|
||||
realloc=true;
|
||||
}
|
||||
if (rot && _rot==false) {
|
||||
_rot=true;
|
||||
realloc=true;
|
||||
}
|
||||
if (realloc) {
|
||||
_other=_charge || _rot;
|
||||
int inum=_max_local;
|
||||
clear_resize();
|
||||
return alloc(inum);
|
||||
}
|
||||
return true;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void PairGPUAnsT::clear_resize() {
|
||||
if (!_allocated)
|
||||
return;
|
||||
_allocated=false;
|
||||
|
||||
dev_ans.clear();
|
||||
dev_engv.clear();
|
||||
host_ans.clear();
|
||||
host_engv.clear();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void PairGPUAnsT::clear() {
|
||||
_gpu_bytes=0;
|
||||
if (!_allocated)
|
||||
return;
|
||||
|
||||
time_answer.clear();
|
||||
clear_resize();
|
||||
_inum=0;
|
||||
_ilist=NULL;
|
||||
_eflag=false;
|
||||
_vflag=false;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
double PairGPUAnsT::host_memory_usage() const {
|
||||
int atom_bytes=4;
|
||||
if (_charge)
|
||||
atom_bytes+=1;
|
||||
if (_rot)
|
||||
atom_bytes+=4;
|
||||
int ans_bytes=atom_bytes+_ev_fields;
|
||||
return ans_bytes*(_max_local)*sizeof(acctyp)+
|
||||
sizeof(PairGPUAns<numtyp,acctyp>);
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void PairGPUAnsT::copy_answers(const bool eflag, const bool vflag,
|
||||
const bool ef_atom, const bool vf_atom) {
|
||||
time_answer.start();
|
||||
_eflag=eflag;
|
||||
_vflag=vflag;
|
||||
_ef_atom=ef_atom;
|
||||
_vf_atom=vf_atom;
|
||||
|
||||
int csize=_ev_fields;
|
||||
if (!eflag)
|
||||
csize-=_e_fields;
|
||||
if (!vflag)
|
||||
csize-=6;
|
||||
|
||||
if (csize>0)
|
||||
ucl_copy(host_engv,dev_engv,_inum*csize,true);
|
||||
if (_rot)
|
||||
ucl_copy(host_ans,dev_ans,_inum*4*2,true);
|
||||
else
|
||||
ucl_copy(host_ans,dev_ans,_inum*4,true);
|
||||
time_answer.stop();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void PairGPUAnsT::copy_answers(const bool eflag, const bool vflag,
|
||||
const bool ef_atom, const bool vf_atom,
|
||||
int *ilist) {
|
||||
_ilist=ilist;
|
||||
copy_answers(eflag,vflag,ef_atom,vf_atom);
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
double PairGPUAnsT::energy_virial(double *eatom, double **vatom,
|
||||
double *virial) {
|
||||
if (_eflag==false && _vflag==false)
|
||||
return 0.0;
|
||||
|
||||
double evdwl=0.0;
|
||||
double virial_acc[6];
|
||||
for (int i=0; i<6; i++) virial_acc[i]=0.0;
|
||||
if (_ilist==NULL) {
|
||||
for (int i=0; i<_inum; i++) {
|
||||
acctyp *ap=host_engv.begin()+i;
|
||||
if (_eflag) {
|
||||
if (_ef_atom) {
|
||||
evdwl+=*ap;
|
||||
eatom[i]+=*ap*0.5;
|
||||
ap+=_inum;
|
||||
} else {
|
||||
evdwl+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
}
|
||||
if (_vflag) {
|
||||
if (_vf_atom) {
|
||||
for (int j=0; j<6; j++) {
|
||||
vatom[i][j]+=*ap*0.5;
|
||||
virial_acc[j]+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
} else {
|
||||
for (int j=0; j<6; j++) {
|
||||
virial_acc[j]+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
for (int j=0; j<6; j++)
|
||||
virial[j]+=virial_acc[j]*0.5;
|
||||
} else {
|
||||
for (int i=0; i<_inum; i++) {
|
||||
acctyp *ap=host_engv.begin()+i;
|
||||
int ii=_ilist[i];
|
||||
if (_eflag) {
|
||||
if (_ef_atom) {
|
||||
evdwl+=*ap;
|
||||
eatom[ii]+=*ap*0.5;
|
||||
ap+=_inum;
|
||||
} else {
|
||||
evdwl+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
}
|
||||
if (_vflag) {
|
||||
if (_vf_atom) {
|
||||
for (int j=0; j<6; j++) {
|
||||
vatom[ii][j]+=*ap*0.5;
|
||||
virial_acc[j]+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
} else {
|
||||
for (int j=0; j<6; j++) {
|
||||
virial_acc[j]+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
for (int j=0; j<6; j++)
|
||||
virial[j]+=virial_acc[j]*0.5;
|
||||
}
|
||||
|
||||
evdwl*=0.5;
|
||||
return evdwl;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
double PairGPUAnsT::energy_virial(double *eatom, double **vatom,
|
||||
double *virial, double &ecoul) {
|
||||
if (_eflag==false && _vflag==false)
|
||||
return 0.0;
|
||||
|
||||
if (_charge==false)
|
||||
return energy_virial(eatom,vatom,virial);
|
||||
|
||||
double evdwl=0.0;
|
||||
double _ecoul=0.0;
|
||||
double virial_acc[6];
|
||||
for (int i=0; i<6; i++) virial_acc[i]=0.0;
|
||||
if (_ilist==NULL) {
|
||||
for (int i=0; i<_inum; i++) {
|
||||
acctyp *ap=host_engv.begin()+i;
|
||||
if (_eflag) {
|
||||
if (_ef_atom) {
|
||||
evdwl+=*ap;
|
||||
eatom[i]+=*ap*0.5;
|
||||
ap+=_inum;
|
||||
_ecoul+=*ap;
|
||||
eatom[i]+=*ap*0.5;
|
||||
ap+=_inum;
|
||||
} else {
|
||||
evdwl+=*ap;
|
||||
ap+=_inum;
|
||||
_ecoul+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
}
|
||||
if (_vflag) {
|
||||
if (_vf_atom) {
|
||||
for (int j=0; j<6; j++) {
|
||||
vatom[i][j]+=*ap*0.5;
|
||||
virial_acc[j]+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
} else {
|
||||
for (int j=0; j<6; j++) {
|
||||
virial_acc[j]+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
for (int j=0; j<6; j++)
|
||||
virial[j]+=virial_acc[j]*0.5;
|
||||
} else {
|
||||
for (int i=0; i<_inum; i++) {
|
||||
acctyp *ap=host_engv.begin()+i;
|
||||
int ii=_ilist[i];
|
||||
if (_eflag) {
|
||||
if (_ef_atom) {
|
||||
evdwl+=*ap;
|
||||
eatom[ii]+=*ap*0.5;
|
||||
ap+=_inum;
|
||||
_ecoul+=*ap;
|
||||
eatom[ii]+=*ap*0.5;
|
||||
ap+=_inum;
|
||||
} else {
|
||||
evdwl+=*ap;
|
||||
ap+=_inum;
|
||||
_ecoul+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
}
|
||||
if (_vflag) {
|
||||
if (_vf_atom) {
|
||||
for (int j=0; j<6; j++) {
|
||||
vatom[ii][j]+=*ap*0.5;
|
||||
virial_acc[j]+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
} else {
|
||||
for (int j=0; j<6; j++) {
|
||||
virial_acc[j]+=*ap;
|
||||
ap+=_inum;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
for (int j=0; j<6; j++)
|
||||
virial[j]+=virial_acc[j]*0.5;
|
||||
}
|
||||
|
||||
evdwl*=0.5;
|
||||
ecoul+=_ecoul*0.5;
|
||||
return evdwl;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void PairGPUAnsT::get_answers(double **f, double **tor) {
|
||||
acctyp *ap=host_ans.begin();
|
||||
if (_ilist==NULL) {
|
||||
for (int i=0; i<_inum; i++) {
|
||||
f[i][0]+=*ap;
|
||||
ap++;
|
||||
f[i][1]+=*ap;
|
||||
ap++;
|
||||
f[i][2]+=*ap;
|
||||
ap+=2;
|
||||
}
|
||||
if (_rot) {
|
||||
for (int i=0; i<_inum; i++) {
|
||||
tor[i][0]+=*ap;
|
||||
ap++;
|
||||
tor[i][1]+=*ap;
|
||||
ap++;
|
||||
tor[i][2]+=*ap;
|
||||
ap+=2;
|
||||
}
|
||||
}
|
||||
} else {
|
||||
for (int i=0; i<_inum; i++) {
|
||||
int ii=_ilist[i];
|
||||
f[ii][0]+=*ap;
|
||||
ap++;
|
||||
f[ii][1]+=*ap;
|
||||
ap++;
|
||||
f[ii][2]+=*ap;
|
||||
ap+=2;
|
||||
}
|
||||
if (_rot) {
|
||||
for (int i=0; i<_inum; i++) {
|
||||
int ii=_ilist[i];
|
||||
tor[ii][0]+=*ap;
|
||||
ap++;
|
||||
tor[ii][1]+=*ap;
|
||||
ap++;
|
||||
tor[ii][2]+=*ap;
|
||||
ap+=2;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
template class PairGPUAns<PRECISION,ACC_PRECISION>;
|
||||
Reference in New Issue
Block a user