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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12655 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-10-29 15:47:24 +00:00
parent c21dee6f53
commit 7510ec7960
95 changed files with 850 additions and 745 deletions
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16
lib/gpu/lal_answer.cpp
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@ -221,7 +221,7 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
return energy_virial(eatom,vatom,virial);
double evdwl=0.0;
int vstart=0, iend=_inum;
int ii, vstart=0, iend=_inum;
if (_eflag) {
iend=_inum*2;
for (int i=0; i<_inum; i++)
@ -235,10 +235,10 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
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];
for (int i=0, ii=0; i<_inum; i++)
eatom[_ilist[ii++]]+=engv[i];
for (int i=_inum, ii=0; i<iend; i++)
eatom[_ilist[ii++]]+=engv[i];
}
vstart=iend;
iend+=_inum;
@ -249,12 +249,10 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
virial[j]+=engv[i];
if (_vf_atom)
if (_ilist==NULL) {
int ii=0;
for (int i=vstart; i<iend; i++)
vatom[ii++][j]+=engv[i];
vatom[i++][j]+=engv[i];
} else {
int ii=0;
for (int i=vstart; i<iend; i++)
for (int i=vstart, ii=0; i<iend; i++)
vatom[_ilist[ii++]][j]+=engv[i];
}
vstart+=_inum;