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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10667 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-08-23 14:41:20 +00:00
parent 4047288238
commit 402d1a8605
105 changed files with 2003 additions and 954 deletions
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217
lib/gpu/lal_answer.cpp
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@ -44,10 +44,10 @@ bool AnswerT::alloc(const int inum) {
_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);
success=success && (engv.alloc(_ev_fields*_max_local,*dev,UCL_READ_ONLY,
UCL_READ_WRITE)==UCL_SUCCESS);
success=success && (force.alloc(_ans_fields*_max_local,*dev,UCL_READ_ONLY,
UCL_READ_WRITE)==UCL_SUCCESS);
_gpu_bytes=engv.device.row_bytes()+force.device.row_bytes();
_allocated=true;
@ -175,78 +175,42 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
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;
}
}
}
int vstart=0;
if (_eflag) {
for (int i=0; i<_inum; i++)
evdwl+=engv[i];
if (_ef_atom)
if (_ilist==NULL)
for (int i=0; i<_inum; i++)
eatom[i]+=engv[i];
else
for (int i=0; i<_inum; i++)
eatom[_ilist[i]]+=engv[i];
vstart=_inum;
}
if (_vflag) {
int iend=vstart+_inum;
for (int j=0; j<6; j++) {
for (int i=vstart; i<iend; i++)
virial[j]+=engv[i];
if (_vf_atom)
if (_ilist==NULL)
for (int i=vstart; i<iend; i++)
vatom[i][j]+=engv[i];
else
for (int i=vstart; i<iend; i++)
vatom[_ilist[i]][j]+=engv[i];
vstart+=_inum;
iend+=_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) {
double *virial, double &ecoul) {
if (_eflag==false && _vflag==false)
return 0.0;
@ -254,84 +218,43 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
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;
}
}
int vstart=0, iend=_inum*2;
if (_eflag) {
for (int i=0; i<_inum; i++)
evdwl+=engv[i];
for (int i=_inum; i<iend; i++)
ecoul+=engv[i];
if (_ef_atom)
if (_ilist==NULL) {
for (int i=0; i<_inum; i++)
eatom[i]+=engv[i];
for (int i=_inum; i<iend; i++)
eatom[i]+=engv[i];
} else {
for (int i=0; i<_inum; i++)
eatom[_ilist[i]]+=engv[i];
for (int i=_inum; i<iend; i++)
eatom[_ilist[i]]+=engv[i];
}
vstart=iend;
iend+=_inum;
}
if (_vflag) {
for (int j=0; j<6; j++) {
for (int i=vstart; i<iend; i++)
virial[j]+=engv[i];
if (_vf_atom)
if (_ilist==NULL)
for (int i=vstart; i<iend; i++)
vatom[i][j]+=engv[i];
else
for (int i=vstart; i<iend; i++)
vatom[_ilist[i]][j]+=engv[i];
vstart+=_inum;
iend+=_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;
}
@ -373,4 +296,14 @@ void AnswerT::get_answers(double **f, double **tor) {
}
}
template <class numtyp, class acctyp>
void AnswerT::cq(const int cq_index) {
engv.cq(dev->cq(cq_index));
force.cq(dev->cq(cq_index));
time_answer.clear();
time_answer.init(*dev,dev->cq(cq_index));
time_answer.zero();
}
template class Answer<PRECISION,ACC_PRECISION>;