Fix modify/sync issue in neigh_bond_kokkos (8f59c0e1) · Commits · 郑智淋 / lammps

src/KOKKOS/neigh_bond_kokkos.cpp

+16 −0

Original line number	Diff line number	Diff line
		@@ -307,6 +307,8 @@ void NeighBondKokkos<DeviceType>::bond_all()
		"Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
		if (me == 0) error->warning(FLERR,str);
		}

		k_bondlist.modify<DeviceType>();
		}

		template<class DeviceType>
		@@ -401,6 +403,8 @@ void NeighBondKokkos<DeviceType>::bond_partial()
		"Bond atoms missing at step " BIGINT_FORMAT,update->ntimestep);
		if (me == 0) error->warning(FLERR,str);
		}

		k_bondlist.modify<DeviceType>();
		}

		template<class DeviceType>
		@@ -521,6 +525,8 @@ void NeighBondKokkos<DeviceType>::angle_all()
		"Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
		if (me == 0) error->warning(FLERR,str);
		}

		k_anglelist.modify<DeviceType>();
		}

		template<class DeviceType>
		@@ -622,6 +628,8 @@ void NeighBondKokkos<DeviceType>::angle_partial()
		"Angle atoms missing at step " BIGINT_FORMAT,update->ntimestep);
		if (me == 0) error->warning(FLERR,str);
		}

		k_anglelist.modify<DeviceType>();
		}

		template<class DeviceType>
		@@ -762,6 +770,8 @@ void NeighBondKokkos<DeviceType>::dihedral_all()
		"Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
		if (me == 0) error->warning(FLERR,str);
		}

		k_dihedrallist.modify<DeviceType>();
		}

		template<class DeviceType>
		@@ -868,6 +878,8 @@ void NeighBondKokkos<DeviceType>::dihedral_partial()
		"Dihedral atoms missing at step " BIGINT_FORMAT,update->ntimestep);
		if (me == 0) error->warning(FLERR,str);
		}

		k_dihedrallist.modify<DeviceType>();
		}

		template<class DeviceType>
		@@ -1030,6 +1042,8 @@ void NeighBondKokkos<DeviceType>::improper_all()
		"Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
		if (me == 0) error->warning(FLERR,str);
		}

		k_improperlist.modify<DeviceType>();
		}

		template<class DeviceType>
		@@ -1136,6 +1150,8 @@ void NeighBondKokkos<DeviceType>::improper_partial()
		"Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
		if (me == 0) error->warning(FLERR,str);
		}

		k_improperlist.modify<DeviceType>();
		}

		template<class DeviceType>

src/KOKKOS/neighbor_kokkos.cpp

+0 −20

Original line number	Diff line number	Diff line
		@@ -387,16 +387,6 @@ void NeighborKokkos::build_topology() {
		k_dihedrallist = neighbond_device.k_dihedrallist;
		k_improperlist = neighbond_device.k_improperlist;

		k_bondlist.sync<LMPDeviceType>();
		k_anglelist.sync<LMPDeviceType>();
		k_dihedrallist.sync<LMPDeviceType>();
		k_improperlist.sync<LMPDeviceType>();

		k_bondlist.modify<LMPDeviceType>();
		k_anglelist.modify<LMPDeviceType>();
		k_dihedrallist.modify<LMPDeviceType>();
		k_improperlist.modify<LMPDeviceType>();

		// Transfer topology neighbor lists to Host for non-Kokkos styles

		if (force->bond && force->bond->execution_space == Host)
		@@ -415,15 +405,5 @@ void NeighborKokkos::build_topology() {
		k_anglelist = neighbond_host.k_anglelist;
		k_dihedrallist = neighbond_host.k_dihedrallist;
		k_improperlist = neighbond_host.k_improperlist;

		k_bondlist.sync<LMPHostType>();
		k_anglelist.sync<LMPHostType>();
		k_dihedrallist.sync<LMPHostType>();
		k_improperlist.sync<LMPHostType>();

		k_bondlist.modify<LMPHostType>();
		k_anglelist.modify<LMPHostType>();
		k_dihedrallist.modify<LMPHostType>();
		k_improperlist.modify<LMPHostType>();
		}
		}

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