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changes to SNAP virial from Aidan

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This commit is contained in:
Steve Plimpton
2017-07-13 11:19:35 -06:00
parent 4339379948
commit d0cc1dfbb8
2 changed files with 57 additions and 21 deletions
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27
src/SNAP/pair_snap.cpp
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@ -289,7 +289,7 @@ void PairSNAP::compute_regular(int eflag, int vflag)
}
}
}
f[i][0] += fij[0];
f[i][1] += fij[1];
f[i][2] += fij[2];
@ -297,13 +297,17 @@ void PairSNAP::compute_regular(int eflag, int vflag)
f[j][1] -= fij[1];
f[j][2] -= fij[2];
if (evflag)
ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,
// tally per-atom virial contribution
if (vflag)
ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,
fij[0],fij[1],fij[2],
snaptr->rij[jj][0],snaptr->rij[jj][1],
snaptr->rij[jj][2]);
-snaptr->rij[jj][0],-snaptr->rij[jj][1],
-snaptr->rij[jj][2]);
}
// tally energy contribution
if (eflag) {
// evdwl = energy of atom I, sum over coeffs_k * Bi_k
@ -336,7 +340,7 @@ void PairSNAP::compute_regular(int eflag, int vflag)
}
}
}
ev_tally_full(i,2.0*evdwl,0.0,0.0,delx,dely,delz);
ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
}
}
@ -655,11 +659,14 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
f[j][0] -= fij[0];
f[j][1] -= fij[1];
f[j][2] -= fij[2];
if (evflag)
// tally per-atom virial contribution
if (vflag)
ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,
fij[0],fij[1],fij[2],
sna[tid]->rij[jj][0],sna[tid]->rij[jj][1],
sna[tid]->rij[jj][2]);
-sna[tid]->rij[jj][0],-sna[tid]->rij[jj][1],
-sna[tid]->rij[jj][2]);
}
}
@ -699,7 +706,7 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
#if defined(_OPENMP)
#pragma omp critical
#endif
ev_tally_full(i,2.0*evdwl,0.0,0.0,delx,dely,delz);
ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
}
}