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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8693 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-08-21 13:57:32 +00:00
parent 9a99e27552
commit 31551d81fd
85 changed files with 2630 additions and 2172 deletions
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204
lib/gpu/lal_answer.cpp
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@ -39,30 +39,16 @@ bool AnswerT::alloc(const int inum) {
bool success=true;
int ans_elements=4;
_ans_fields=4;
if (_rot)
ans_elements+=4;
_ans_fields+=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();
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;
@ -114,32 +100,24 @@ bool AnswerT::add_fields(const bool charge, const bool rot) {
if (realloc) {
_other=_charge || _rot;
int inum=_max_local;
clear_resize();
force.clear();
engv.clear();
_allocated=false;
return alloc(inum);
}
return true;
}
template <class numtyp, class acctyp>
void AnswerT::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 AnswerT::clear() {
_gpu_bytes=0;
if (!_allocated)
return;
_allocated=false;
force.clear();
engv.clear();
time_answer.clear();
clear_resize();
_inum=0;
_ilist=NULL;
_eflag=false;
@ -174,11 +152,11 @@ void AnswerT::copy_answers(const bool eflag, const bool vflag,
csize-=6;
if (csize>0)
ucl_copy(host_engv,dev_engv,_inum*csize,true);
engv.update_host(_inum*csize,true);
if (_rot)
ucl_copy(host_ans,dev_ans,_inum*4*2,true);
force.update_host(_inum*4*2,true);
else
ucl_copy(host_ans,dev_ans,_inum*4,true);
force.update_host(_inum*4,true);
time_answer.stop();
}
@ -201,28 +179,28 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
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;
int al=i;
if (_eflag) {
if (_ef_atom) {
evdwl+=*ap;
eatom[i]+=*ap*0.5;
ap+=_inum;
evdwl+=engv[al];
eatom[i]+=engv[al]*0.5;
al+=_inum;
} else {
evdwl+=*ap;
ap+=_inum;
evdwl+=engv[al];
al+=_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;
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]+=*ap;
ap+=_inum;
virial_acc[j]+=engv[al];
al+=_inum;
}
}
}
@ -231,29 +209,29 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
virial[j]+=virial_acc[j]*0.5;
} else {
for (int i=0; i<_inum; i++) {
acctyp *ap=host_engv.begin()+i;
int al=i;
int ii=_ilist[i];
if (_eflag) {
if (_ef_atom) {
evdwl+=*ap;
eatom[ii]+=*ap*0.5;
ap+=_inum;
evdwl+=engv[al];
eatom[ii]+=engv[al]*0.5;
al+=_inum;
} else {
evdwl+=*ap;
ap+=_inum;
evdwl+=engv[al];
al+=_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;
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]+=*ap;
ap+=_inum;
virial_acc[j]+=engv[al];
al+=_inum;
}
}
}
@ -281,33 +259,33 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
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;
int al=i;
if (_eflag) {
if (_ef_atom) {
evdwl+=*ap;
eatom[i]+=*ap*0.5;
ap+=_inum;
_ecoul+=*ap;
eatom[i]+=*ap*0.5;
ap+=_inum;
evdwl+=engv[al];
eatom[i]+=engv[al]*0.5;
al+=_inum;
_ecoul+=engv[al];
eatom[i]+=engv[al]*0.5;
al+=_inum;
} else {
evdwl+=*ap;
ap+=_inum;
_ecoul+=*ap;
ap+=_inum;
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]+=*ap*0.5;
virial_acc[j]+=*ap;
ap+=_inum;
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]+=*ap;
ap+=_inum;
virial_acc[j]+=engv[al];
al+=_inum;
}
}
}
@ -316,34 +294,34 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
virial[j]+=virial_acc[j]*0.5;
} else {
for (int i=0; i<_inum; i++) {
acctyp *ap=host_engv.begin()+i;
int al=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;
evdwl+=engv[al];
eatom[ii]+=engv[al]*0.5;
al+=_inum;
_ecoul+=engv[al];
eatom[ii]+=engv[al]*0.5;
al+=_inum;
} else {
evdwl+=*ap;
ap+=_inum;
_ecoul+=*ap;
ap+=_inum;
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]+=*ap*0.5;
virial_acc[j]+=*ap;
ap+=_inum;
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]+=*ap;
ap+=_inum;
virial_acc[j]+=engv[al];
al+=_inum;
}
}
}
@ -359,45 +337,37 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
template <class numtyp, class acctyp>
void AnswerT::get_answers(double **f, double **tor) {
acctyp *ap=host_ans.begin();
int fl=0;
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;
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]+=*ap;
ap++;
tor[i][1]+=*ap;
ap++;
tor[i][2]+=*ap;
ap+=2;
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]+=*ap;
ap++;
f[ii][1]+=*ap;
ap++;
f[ii][2]+=*ap;
ap+=2;
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]+=*ap;
ap++;
tor[ii][1]+=*ap;
ap++;
tor[ii][2]+=*ap;
ap+=2;
tor[ii][0]+=force[fl];
tor[ii][1]+=force[fl+1];
tor[ii][2]+=force[fl+2];
fl+=4;
}
}
}