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fix bug with virial tally in edip/omp

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This commit is contained in:
Axel Kohlmeyer
2021-07-10 23:18:27 -04:00
parent 0e55c2c4f2
commit 2d9ea81b94
1 changed files with 3 additions and 6 deletions
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9
src/OPENMP/pair_edip_omp.cpp
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@ -438,7 +438,7 @@ void PairEDIPOMP::eval(int iifrom, int iito, ThrData * const thr)
evdwl = (exp3B_ij * exp3B_ik * potentia3B_factor);
if (evflag) ev_tally3_thr(this,i,j,k,evdwl,0.0,f_ij,f_ik,dr_ij,dr_ik,thr);
if (EVFLAG) ev_tally3_thr(this,i,j,k,evdwl,0.0,f_ij,f_ik,dr_ij,dr_ik,thr);
}
}
@ -468,11 +468,8 @@ void PairEDIPOMP::eval(int iifrom, int iito, ThrData * const thr)
f[j].y += f_ij[1];
f[j].z += f_ij[2];
// potential energy
evdwl = 0.0;
if (EVFLAG) ev_tally_thr(this,i, j, nlocal, /* newton_pair */ 1, 0.0, 0.0,
forceModCoord_ij, dr_ij[0], dr_ij[1], dr_ij[2],thr);
if (EVFLAG) ev_tally_thr(this, i, j, nlocal, /* newton_pair */ 1, 0.0, 0.0,
-forceModCoord_ij, dr_ij[0], dr_ij[1], dr_ij[2],thr);
}
}
}