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correct ev_tally4() for pair_modify nofdotr

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This commit is contained in:
Axel Kohlmeyer
2021-07-11 16:03:42 -04:00
parent 51d082ff2b
commit 5e096a7f9f
2 changed files with 54 additions and 28 deletions
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23
src/OPENMP/thr_omp.cpp
View File

@ -725,20 +725,29 @@ void ThrOMP::ev_tally4_thr(Pair * const pair, const int i, const int j,
} }
} }
if (pair->vflag_atom) { if (pair->vflag_either) {
v[0] = 0.25 * (drim[0]*fi[0] + drjm[0]*fj[0] + drkm[0]*fk[0]); v[0] = (drim[0]*fi[0] + drjm[0]*fj[0] + drkm[0]*fk[0]);
v[1] = 0.25 * (drim[1]*fi[1] + drjm[1]*fj[1] + drkm[1]*fk[1]); v[1] = (drim[1]*fi[1] + drjm[1]*fj[1] + drkm[1]*fk[1]);
v[2] = 0.25 * (drim[2]*fi[2] + drjm[2]*fj[2] + drkm[2]*fk[2]); v[2] = (drim[2]*fi[2] + drjm[2]*fj[2] + drkm[2]*fk[2]);
v[3] = 0.25 * (drim[0]*fi[1] + drjm[0]*fj[1] + drkm[0]*fk[1]); v[3] = (drim[0]*fi[1] + drjm[0]*fj[1] + drkm[0]*fk[1]);
v[4] = 0.25 * (drim[0]*fi[2] + drjm[0]*fj[2] + drkm[0]*fk[2]); v[4] = (drim[0]*fi[2] + drjm[0]*fj[2] + drkm[0]*fk[2]);
v[5] = 0.25 * (drim[1]*fi[2] + drjm[1]*fj[2] + drkm[1]*fk[2]); v[5] = (drim[1]*fi[2] + drjm[1]*fj[2] + drkm[1]*fk[2]);
if (pair->vflag_global) v_tally(thr->virial_pair,v);
if (pair->vflag_atom) {
v[0] *= 0.25;
v[1] *= 0.25;
v[2] *= 0.25;
v[3] *= 0.25;
v[4] *= 0.25;
v[5] *= 0.25;
v_tally(thr->vatom_pair[i],v); v_tally(thr->vatom_pair[i],v);
v_tally(thr->vatom_pair[j],v); v_tally(thr->vatom_pair[j],v);
v_tally(thr->vatom_pair[k],v); v_tally(thr->vatom_pair[k],v);
v_tally(thr->vatom_pair[m],v); v_tally(thr->vatom_pair[m],v);
} }
} }
}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
tally ecoul and virial into each of n atoms in list tally ecoul and virial into each of n atoms in list

33
src/pair.cpp
View File

@ -1363,13 +1363,30 @@ void Pair::ev_tally4(int i, int j, int k, int m, double evdwl,
} }
} }
if (vflag_either) {
v[0] = (drim[0]*fi[0] + drjm[0]*fj[0] + drkm[0]*fk[0]);
v[1] = (drim[1]*fi[1] + drjm[1]*fj[1] + drkm[1]*fk[1]);
v[2] = (drim[2]*fi[2] + drjm[2]*fj[2] + drkm[2]*fk[2]);
v[3] = (drim[0]*fi[1] + drjm[0]*fj[1] + drkm[0]*fk[1]);
v[4] = (drim[0]*fi[2] + drjm[0]*fj[2] + drkm[0]*fk[2]);
v[5] = (drim[1]*fi[2] + drjm[1]*fj[2] + drkm[1]*fk[2]);
if (vflag_global) {
virial[0] += v[0];
virial[1] += v[1];
virial[2] += v[2];
virial[3] += v[3];
virial[4] += v[4];
virial[5] += v[5];
}
if (vflag_atom) { if (vflag_atom) {
v[0] = 0.25 * (drim[0]*fi[0] + drjm[0]*fj[0] + drkm[0]*fk[0]); v[0] *= 0.25;
v[1] = 0.25 * (drim[1]*fi[1] + drjm[1]*fj[1] + drkm[1]*fk[1]); v[1] *= 0.25;
v[2] = 0.25 * (drim[2]*fi[2] + drjm[2]*fj[2] + drkm[2]*fk[2]); v[2] *= 0.25;
v[3] = 0.25 * (drim[0]*fi[1] + drjm[0]*fj[1] + drkm[0]*fk[1]); v[3] *= 0.25;
v[4] = 0.25 * (drim[0]*fi[2] + drjm[0]*fj[2] + drkm[0]*fk[2]); v[4] *= 0.25;
v[5] = 0.25 * (drim[1]*fi[2] + drjm[1]*fj[2] + drkm[1]*fk[2]); v[5] *= 0.25;
vatom[i][0] += v[0]; vatom[i][1] += v[1]; vatom[i][2] += v[2]; 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[i][3] += v[3]; vatom[i][4] += v[4]; vatom[i][5] += v[5];
@ -1381,6 +1398,7 @@ void Pair::ev_tally4(int i, int j, int k, int m, double evdwl,
vatom[m][3] += v[3]; vatom[m][4] += v[4]; vatom[m][5] += v[5]; vatom[m][3] += v[3]; vatom[m][4] += v[4]; vatom[m][5] += v[5];
} }
} }
}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
tally ecoul and virial into each of atoms in list tally ecoul and virial into each of atoms in list
@ -1534,8 +1552,7 @@ void Pair::v_tally2(int i, int j, double fpair, double *drij)
called by AIREBO and Tersoff potential, newton_pair is always on called by AIREBO and Tersoff potential, newton_pair is always on
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Pair::v_tally3(int i, int j, int k, void Pair::v_tally3(int i, int j, int k, double *fi, double *fj, double *drik, double *drjk)
double *fi, double *fj, double *drik, double *drjk)
{ {
double v[6]; double v[6];