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Merge 'gpu_hip_port' into master

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This commit is contained in:
Vsevak
2020-01-28 20:09:40 +03:00
parent 5eef3b1828
commit 66c5fa2abd
91 changed files with 2290 additions and 312 deletions
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17
lib/gpu/lal_answer.cpp
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@ -179,13 +179,15 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
if (_eflag) {
for (int i=0; i<_inum; i++)
evdwl+=engv[i];
if (_ef_atom)
if (_ilist==NULL)
if (_ef_atom) {
if (_ilist==NULL) {
for (int i=0; i<_inum; i++)
eatom[i]+=engv[i];
else
} else {
for (int i=0; i<_inum; i++)
eatom[_ilist[i]]+=engv[i];
}
}
vstart=_inum;
}
if (_vflag) {
@ -193,7 +195,7 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
for (int j=0; j<6; j++) {
for (int i=vstart; i<iend; i++)
virial[j]+=engv[i];
if (_vf_atom)
if (_vf_atom){
if (_ilist==NULL) {
int ii=0;
for (int i=vstart; i<iend; i++)
@ -203,6 +205,7 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
for (int i=vstart; i<iend; i++)
vatom[_ilist[ii++]][j]+=engv[i];
}
}
vstart+=_inum;
iend+=_inum;
}
@ -228,7 +231,7 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
evdwl+=engv[i];
for (int i=_inum; i<iend; i++)
ecoul+=engv[i];
if (_ef_atom)
if (_ef_atom) {
if (_ilist==NULL) {
for (int i=0; i<_inum; i++)
eatom[i]+=engv[i];
@ -240,6 +243,7 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
for (int i=_inum, ii=0; i<iend; i++)
eatom[_ilist[ii++]]+=engv[i];
}
}
vstart=iend;
iend+=_inum;
}
@ -247,7 +251,7 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
for (int j=0; j<6; j++) {
for (int i=vstart; i<iend; i++)
virial[j]+=engv[i];
if (_vf_atom)
if (_vf_atom) {
if (_ilist==NULL) {
for (int i=vstart, ii=0; i<iend; i++)
vatom[ii++][j]+=engv[i];
@ -255,6 +259,7 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
for (int i=vstart, ii=0; i<iend; i++)
vatom[_ilist[ii++]][j]+=engv[i];
}
}
vstart+=_inum;
iend+=_inum;
}