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fix up pair style polymorphic for pair_modify nofdotr

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This commit is contained in:
Axel Kohlmeyer
2021-07-11 19:19:41 -04:00
parent 90e0de8dca
commit 7e3e786530
2 changed files with 6 additions and 7 deletions
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11
src/MANYBODY/pair_polymorphic.cpp
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@ -293,8 +293,7 @@ void PairPolymorphic::compute(int eflag, int vflag)
f[j][1] -= dely*fpair;
f[j][2] -= delz*fpair;
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,fpair,delx,dely,delz);
if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,fpair,delx,dely,delz);
}
if (eta == 1) {
@ -352,7 +351,7 @@ void PairPolymorphic::compute(int eflag, int vflag)
f[k][1] -= delr2[1]*fpair;
f[k][2] -= delr2[2]*fpair;
if (vflag_atom) v_tally2(i, k, -fpair, delr2);
if (vflag_either) v_tally2(i, k, -fpair, delr2);
}
}
@ -419,8 +418,8 @@ void PairPolymorphic::compute(int eflag, int vflag)
f[j][1] -= delr1[1]*fpair;
f[j][2] -= delr1[2]*fpair;
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,-fpair,-delr1[0],-delr1[1],-delr1[2]);
if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,
-fpair,-delr1[0],-delr1[1],-delr1[2]);
// attractive term via loop over k
@ -451,7 +450,7 @@ void PairPolymorphic::compute(int eflag, int vflag)
f[k][1] += fk[1];
f[k][2] += fk[2];
if (vflag_atom) v_tally3(i,j,k,fj,fk,delr1,delr2);
if (vflag_either) v_tally3(i,j,k,fj,fk,delr1,delr2);
}
}
}