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This commit is contained in:
Axel Kohlmeyer
2021-07-11 09:22:38 -04:00
parent 283da2649a
commit 0dcca23cdb
2 changed files with 1 additions and 7 deletions
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4
src/OPENMP/thr_omp.cpp
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@ -1476,7 +1476,6 @@ void ThrOMP::v_tally2_thr(Pair *const pair, const int i, const int j, const doub
v[3] = drij[0]*drij[1]*fpair;
v[4] = drij[0]*drij[2]*fpair;
v[5] = drij[1]*drij[2]*fpair;
if (pair->vflag_global) v_tally(thr->virial_pair,v);
if (pair->vflag_atom) {
@ -1486,7 +1485,6 @@ void ThrOMP::v_tally2_thr(Pair *const pair, const int i, const int j, const doub
v[3] *= 0.5;
v[4] *= 0.5;
v[5] *= 0.5;
v_tally(thr->vatom_pair[i],v);
v_tally(thr->vatom_pair[j],v);
}
@ -1510,7 +1508,6 @@ void ThrOMP::v_tally3_thr(Pair *const pair, const int i, const int j, const int
v[3] = (drik[0]*fi[1] + drjk[0]*fj[1]);
v[4] = (drik[0]*fi[2] + drjk[0]*fj[2]);
v[5] = (drik[1]*fi[2] + drjk[1]*fj[2]);
if (pair->vflag_global) v_tally(thr->virial_pair,v);
if (pair->vflag_atom) {
@ -1520,7 +1517,6 @@ void ThrOMP::v_tally3_thr(Pair *const pair, const int i, const int j, const int
v[3] *= THIRD;
v[4] *= THIRD;
v[5] *= THIRD;
v_tally(thr->vatom_pair[i],v);
v_tally(thr->vatom_pair[j],v);
v_tally(thr->vatom_pair[k],v);

2
src/pair.cpp
View File

@ -1522,7 +1522,6 @@ void Pair::v_tally2(int i, int j, double fpair, double *drij)
v[3] *= 0.5;
v[4] *= 0.5;
v[5] *= 0.5;
vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2];
vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5];
vatom[j][0] += v[0]; vatom[j][1] += v[1]; vatom[j][2] += v[2];
@ -1606,7 +1605,6 @@ void Pair::v_tally4(int i, int j, int k, int m,
v[3] *= 0.25;
v[4] *= 0.25;
v[5] *= 0.25;
vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2];
vatom[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5];
vatom[j][0] += v[0]; vatom[j][1] += v[1]; vatom[j][2] += v[2];