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lammps/lib/gpu/lal_answer.cpp
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lal_answer.cpp
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/***************************************************************************
answer.cpp
-------------------
W. Michael Brown (ORNL)
Class for data management of forces, torques, energies, and virials
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#include "lal_answer.h"
using namespace LAMMPS_AL;
#define AnswerT Answer<numtyp,acctyp>
template <class numtyp, class acctyp>
AnswerT::Answer() : _allocated(false),_eflag(false),_vflag(false),
_inum(0),_ilist(NULL),_newton(false) {
}
template <class numtyp, class acctyp>
int AnswerT::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 AnswerT::alloc(const int inum) {
_max_local=static_cast<int>(static_cast<double>(inum)*1.10);
bool success=true;
_ans_fields=4;
if (_rot)
_ans_fields+=4;
// --------------------------- Device allocations
success=success && (engv.alloc(_ev_fields*_max_local,*dev,UCL_RW_OPTIMIZED,
UCL_WRITE_ONLY)==UCL_SUCCESS);
success=success && (force.alloc(_ans_fields*_max_local,*dev,UCL_RW_OPTIMIZED,
UCL_WRITE_ONLY)==UCL_SUCCESS);
_gpu_bytes=engv.device.row_bytes()+force.device.row_bytes();
_allocated=true;
return success;
}
template <class numtyp, class acctyp>
bool AnswerT::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 AnswerT::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;
force.clear();
engv.clear();
_allocated=false;
return alloc(inum);
}
return true;
}
template <class numtyp, class acctyp>
void AnswerT::clear() {
_gpu_bytes=0;
if (!_allocated)
return;
_allocated=false;
force.clear();
engv.clear();
time_answer.clear();
_inum=0;
_ilist=NULL;
_eflag=false;
_vflag=false;
}
template <class numtyp, class acctyp>
double AnswerT::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(Answer<numtyp,acctyp>);
}
template <class numtyp, class acctyp>
void AnswerT::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)
engv.update_host(_inum*csize,true);
if (_rot)
force.update_host(_inum*4*2,true);
else
force.update_host(_inum*4,true);
time_answer.stop();
}
template <class numtyp, class acctyp>
void AnswerT::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 AnswerT::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++) {
int al=i;
if (_eflag) {
if (_ef_atom) {
evdwl+=engv[al];
eatom[i]+=engv[al]*0.5;
al+=_inum;
} else {
evdwl+=engv[al];
al+=_inum;
}
}
if (_vflag) {
if (_vf_atom) {
for (int j=0; j<6; j++) {
vatom[i][j]+=engv[al]*0.5;
virial_acc[j]+=engv[al];
al+=_inum;
}
} else {
for (int j=0; j<6; j++) {
virial_acc[j]+=engv[al];
al+=_inum;
}
}
}
}
for (int j=0; j<6; j++)
virial[j]+=virial_acc[j]*0.5;
} else {
for (int i=0; i<_inum; i++) {
int al=i;
int ii=_ilist[i];
if (_eflag) {
if (_ef_atom) {
evdwl+=engv[al];
eatom[ii]+=engv[al]*0.5;
al+=_inum;
} else {
evdwl+=engv[al];
al+=_inum;
}
}
if (_vflag) {
if (_vf_atom) {
for (int j=0; j<6; j++) {
vatom[ii][j]+=engv[al]*0.5;
virial_acc[j]+=engv[al];
al+=_inum;
}
} else {
for (int j=0; j<6; j++) {
virial_acc[j]+=engv[al];
al+=_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 AnswerT::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++) {
int al=i;
if (_eflag) {
if (_ef_atom) {
evdwl+=engv[al];
eatom[i]+=engv[al]*0.5;
al+=_inum;
_ecoul+=engv[al];
eatom[i]+=engv[al]*0.5;
al+=_inum;
} else {
evdwl+=engv[al];
al+=_inum;
_ecoul+=engv[al];
al+=_inum;
}
}
if (_vflag) {
if (_vf_atom) {
for (int j=0; j<6; j++) {
vatom[i][j]+=engv[al]*0.5;
virial_acc[j]+=engv[al];
al+=_inum;
}
} else {
for (int j=0; j<6; j++) {
virial_acc[j]+=engv[al];
al+=_inum;
}
}
}
}
for (int j=0; j<6; j++)
virial[j]+=virial_acc[j]*0.5;
} else {
for (int i=0; i<_inum; i++) {
int al=i;
int ii=_ilist[i];
if (_eflag) {
if (_ef_atom) {
evdwl+=engv[al];
eatom[ii]+=engv[al]*0.5;
al+=_inum;
_ecoul+=engv[al];
eatom[ii]+=engv[al]*0.5;
al+=_inum;
} else {
evdwl+=engv[al];
al+=_inum;
_ecoul+=engv[al];
al+=_inum;
}
}
if (_vflag) {
if (_vf_atom) {
for (int j=0; j<6; j++) {
vatom[ii][j]+=engv[al]*0.5;
virial_acc[j]+=engv[al];
al+=_inum;
}
} else {
for (int j=0; j<6; j++) {
virial_acc[j]+=engv[al];
al+=_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 AnswerT::get_answers(double **f, double **tor) {
int fl=0;
if (_ilist==NULL) {
for (int i=0; i<_inum; i++) {
f[i][0]+=force[fl];
f[i][1]+=force[fl+1];
f[i][2]+=force[fl+2];
fl+=4;
}
if (_rot) {
for (int i=0; i<_inum; i++) {
tor[i][0]+=force[fl];
tor[i][1]+=force[fl+1];
tor[i][2]+=force[fl+2];
fl+=4;
}
}
} else {
for (int i=0; i<_inum; i++) {
int ii=_ilist[i];
f[ii][0]+=force[fl];
f[ii][1]+=force[fl+1];
f[ii][2]+=force[fl+2];
fl+=4;
}
if (_rot) {
for (int i=0; i<_inum; i++) {
int ii=_ilist[i];
tor[ii][0]+=force[fl];
tor[ii][1]+=force[fl+1];
tor[ii][2]+=force[fl+2];
fl+=4;
}
}
}
}
template class Answer<PRECISION,ACC_PRECISION>;
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