Better load balance fix_qeq_reax_kokkos for half neigh list (7d07baa8) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+10 −10

Original line number	Diff line number	Diff line
		@@ -392,19 +392,19 @@ void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const boo
		const X_FLOAT delz = x(j,2) - ztmp;

		if (neighflag != FULL) {
		// skip half of the interactions
		const tagint jtag = tag(j);
		flag = 0;
		if (j < nlocal) flag = 1;
		else if (itag < jtag) flag = 1;
		else if (itag == jtag) {
		if (delz > SMALL) flag = 1;
		else if (fabs(delz) < SMALL) {
		if (dely > SMALL) flag = 1;
		else if (fabs(dely) < SMALL && delx > SMALL)
		flag = 1;
		}
		}
		if (!flag) continue;
		if (j >= nlocal) {
		if (itag > jtag) {
		if ((itag+jtag) % 2 == 0) continue;
		} else if (itag < jtag) {
		if ((itag+jtag) % 2 == 1) continue;
		} else {
		if (x(j,2) < ztmp) continue;
		if (x(j,2) == ztmp && x(j,1) < ytmp) continue;
		if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
		}
		}
		}

		const F_FLOAT rsq = delxdelx + delydely + delz*delz;