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Fix bug in Kokkos peratom energy/virial with newton on

This commit is contained in:
Stan Moore 2018-01-10 10:20:12 -07:00
parent 2047ae76e3
commit 92e2df74c1
1 changed files with 14 additions and 14 deletions
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28
src/KOKKOS/pair_kokkos.h
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@ -247,8 +247,8 @@ struct PairComputeFunctor {
if (EFLAG) {
if (c.eflag_atom) {
const E_FLOAT epairhalf = 0.5 * epair;
if (NEWTON_PAIR || i < c.nlocal) c.d_eatom[i] += epairhalf;
if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) c.d_eatom[j] += epairhalf;
if (NEWTON_PAIR || i < c.nlocal) eatom[i] += epairhalf;
if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) eatom[j] += epairhalf;
}
}
@ -299,20 +299,20 @@ struct PairComputeFunctor {
if (c.vflag_atom) {
if (NEWTON_PAIR || i < c.nlocal) {
c.d_vatom(i,0) += 0.5*v0;
c.d_vatom(i,1) += 0.5*v1;
c.d_vatom(i,2) += 0.5*v2;
c.d_vatom(i,3) += 0.5*v3;
c.d_vatom(i,4) += 0.5*v4;
c.d_vatom(i,5) += 0.5*v5;
vatom(i,0) += 0.5*v0;
vatom(i,1) += 0.5*v1;
vatom(i,2) += 0.5*v2;
vatom(i,3) += 0.5*v3;
vatom(i,4) += 0.5*v4;
vatom(i,5) += 0.5*v5;
}
if ((NEWTON_PAIR || j < c.nlocal) && NEIGHFLAG != FULL) {
c.d_vatom(j,0) += 0.5*v0;
c.d_vatom(j,1) += 0.5*v1;
c.d_vatom(j,2) += 0.5*v2;
c.d_vatom(j,3) += 0.5*v3;
c.d_vatom(j,4) += 0.5*v4;
c.d_vatom(j,5) += 0.5*v5;
vatom(j,0) += 0.5*v0;
vatom(j,1) += 0.5*v1;
vatom(j,2) += 0.5*v2;
vatom(j,3) += 0.5*v3;
vatom(j,4) += 0.5*v4;
vatom(j,5) += 0.5*v5;
}
}
}