Fix bug in Kokkos peratom energy/virial with newton on (92e2df74) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_kokkos.h

+14 −14

Original line number	Diff line number	Diff line
		@@ -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;
		}
		}
		}