Fixed compile error for fix_momentum_kokkos. (5139f3af) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_momentum_kokkos.cpp

+14 −10

Original line number	Diff line number	Diff line
		@@ -121,12 +121,13 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
		auto xflag2 = xflag;
		auto yflag2 = yflag;
		auto zflag2 = zflag;
		const Few<double,3> &vcm_ref = vcm;

		Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) {
		if (mask(i) & groupbit2) {
		if (xflag2) v(i,0) -= vcm[0];
		if (yflag2) v(i,1) -= vcm[1];
		if (zflag2) v(i,2) -= vcm[2];
		if (xflag2) v(i,0) -= vcm_ref[0];
		if (yflag2) v(i,1) -= vcm_ref[1];
		if (zflag2) v(i,2) -= vcm_ref[2];
		}
		});
		atomKK->modified(execution_space, V_MASK);
		@@ -160,6 +161,10 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
		auto prd = Few<double,3>(domain->prd);
		auto h = Few<double,6>(domain->h);
		auto triclinic = domain->triclinic;

		const Few<double,3> &xcm_ref = xcm;
		const Few<double,3> &omega_ref = omega;

		Kokkos::parallel_for(nlocal, LAMMPS_LAMBDA(int i) {
		if (mask[i] & groupbit2) {
		Few<double,3> x_i;
		@@ -167,12 +172,12 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
		x_i[1] = x(i,1);
		x_i[2] = x(i,2);
		auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
		auto dx = unwrap[0] - xcm[0];
		auto dy = unwrap[1] - xcm[1];
		auto dz = unwrap[2] - xcm[2];
		v(i,0) -= omega[1]dz - omega[2]dy;
		v(i,1) -= omega[2]dx - omega[0]dz;
		v(i,2) -= omega[0]dy - omega[1]dx;
		auto dx = unwrap[0] - xcm_ref[0];
		auto dy = unwrap[1] - xcm_ref[1];
		auto dz = unwrap[2] - xcm_ref[2];
		v(i,0) -= omega_ref[1]dz - omega_ref[2]dy;
		v(i,1) -= omega_ref[2]dx - omega_ref[0]dz;
		v(i,2) -= omega_ref[0]dy - omega_ref[1]dx;
		}
		});
		atomKK->modified(execution_space, V_MASK);
		@@ -203,4 +208,3 @@ template class FixMomentumKokkos<LMPDeviceType>;
		template class FixMomentumKokkos<LMPHostType>;
		#endif
		}

Admin message