kokkos version of reaxff corrected bond order bugfix from Tomáš Trnka... (821b1864) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_reaxc_kokkos.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -2073,11 +2073,11 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBondOrder2, const int &ii)
		d_C1dbo(i,j_index) = 1.0;
		d_C2dbo(i,j_index) = 0.0;
		d_C3dbo(i,j_index) = 0.0;
		d_C1dbopi(i,j_index) = d_BO_pi(i,j_index);
		d_C1dbopi(i,j_index) = 1.0;
		d_C2dbopi(i,j_index) = 0.0;
		d_C3dbopi(i,j_index) = 0.0;
		d_C4dbopi(i,j_index) = 0.0;
		d_C1dbopi2(i,j_index) = d_BO_pi(i,j_index);
		d_C1dbopi2(i,j_index) = 1.0;
		d_C2dbopi2(i,j_index) = 0.0;
		d_C3dbopi2(i,j_index) = 0.0;
		d_C4dbopi2(i,j_index) = 0.0;