allow fix momentum angular with CUDA (54963ba7) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_momentum_kokkos.cpp

+0 −7

Original line number	Diff line number	Diff line
		@@ -36,9 +36,6 @@ template<class DeviceType>
		FixMomentumKokkos<DeviceType>::FixMomentumKokkos(LAMMPS lmp, int narg, char *arg) :
		FixMomentum(lmp, narg, arg)
		{
		#ifdef KOKKOS_HAVE_CUDA
		if (angular) error->all(FLERR, "Kokkos+CUDA fix momentum doesn't support angular");
		#endif
		kokkosable = 1;
		atomKK = (AtomKokkos *) atom;
		execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
		@@ -130,7 +127,6 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
		});
		}

		#ifndef KOKKOS_HAVE_CUDA
		if (angular) {
		Few<double, 3> xcm, angmom, omega;
		double inertia[3][3];
		@@ -156,8 +152,6 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
		double dx,dy,dz;
		auto x_i = Few<double,3>(&x(i,0));
		auto unwrap = DomainKokkos::unmap(prd,h,triclinic,x_i,image(i));
		//double unwrap[3];
		//domain->unmap(&x(i,0),image(i),unwrap); // this will not work in CUDA
		dx = unwrap[0] - xcm[0];
		dy = unwrap[1] - xcm[1];
		dz = unwrap[2] - xcm[2];
		@@ -167,7 +161,6 @@ void FixMomentumKokkos<DeviceType>::end_of_step()
		}
		});
		}
		#endif

		// compute kinetic energy after momentum removal, if needed

+0 −4

Original line number	Diff line number	Diff line
		@@ -43,8 +43,4 @@ class FixMomentumKokkos : public FixMomentum {

		/* ERROR/WARNING messages:

		E: Kokkos+CUDA fix momentum doesn't support angular

		Self-explanatory.

		*/