diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp index 319a1f45df..397b70a3d0 100644 --- a/src/OPENMP/thr_omp.cpp +++ b/src/OPENMP/thr_omp.cpp @@ -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); diff --git a/src/pair.cpp b/src/pair.cpp index 1a6a476b4f..912b071490 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -1514,7 +1514,7 @@ void Pair::v_tally2(int i, int j, double fpair, double *drij) virial[4] += v[4]; virial[5] += v[5]; } - + if (vflag_atom) { v[0] *= 0.5; v[1] *= 0.5; @@ -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];