Disallowing full neighborlist for pair_tersoff_kokkos styles until a bugfix is released (eca9539f) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_tersoff_kokkos.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -99,6 +99,9 @@ void PairTersoffKokkos<DeviceType>::init_style()
		neighbor->requests[irequest]->
		kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;

		if (neighflag == FULL)
		error->all(FLERR,"Cannot (yet) use full neighbor list style with tersoff/kk");

		if (neighflag == FULL \|\| neighflag == HALF \|\| neighflag == HALFTHREAD) {
		//if (neighflag == FULL \|\| neighflag == HALFTHREAD) {
		neighbor->requests[irequest]->full = 1;

+4 −0

Original line number	Diff line number	Diff line
		@@ -225,6 +225,10 @@ class PairTersoffKokkos : public PairTersoff {

		/* ERROR/WARNING messages:

		E: Cannot (yet) use full neighbor list style with tersoff/kk

		Self-explanatory.

		E: Cannot use chosen neighbor list style with tersoff/kk

		Self-explanatory.

+4 −1

Original line number	Diff line number	Diff line
		@@ -99,6 +99,9 @@ void PairTersoffMODKokkos<DeviceType>::init_style()
		neighbor->requests[irequest]->
		kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;

		if (neighflag == FULL)
		error->all(FLERR,"Cannot (yet) use full neighbor list style with tersoff/mod/kk");

		if (neighflag == FULL \|\| neighflag == HALF \|\| neighflag == HALFTHREAD) {
		neighbor->requests[irequest]->full = 1;
		neighbor->requests[irequest]->half = 0;
		@@ -107,7 +110,7 @@ void PairTersoffMODKokkos<DeviceType>::init_style()
		else
		neighbor->requests[irequest]->ghost = 0;
		} else {
		error->all(FLERR,"Cannot use chosen neighbor list style with tersoff/kk");
		error->all(FLERR,"Cannot use chosen neighbor list style with tersoff/mod/kk");
		}
		}

+5 −1

Original line number	Diff line number	Diff line
		@@ -225,7 +225,11 @@ class PairTersoffMODKokkos : public PairTersoffMOD {

		/* ERROR/WARNING messages:

		E: Cannot use chosen neighbor list style with tersoff/kk
		E: Cannot (yet) use full neighbor list style with tersoff/mod/kk

		Self-explanatory.

		E: Cannot use chosen neighbor list style with tersoff/mod/kk

		Self-explanatory.

+3 −0

Original line number	Diff line number	Diff line
		@@ -110,6 +110,9 @@ void PairTersoffZBLKokkos<DeviceType>::init_style()
		neighbor->requests[irequest]->
		kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;

		if (neighflag == FULL)
		error->all(FLERR,"Cannot (yet) use full neighbor list style with tersoff/zbl/kk");

		if (neighflag == FULL \|\| neighflag == HALF \|\| neighflag == HALFTHREAD) {
		neighbor->requests[irequest]->full = 1;
		neighbor->requests[irequest]->half = 0;