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Disallowing full neighborlist for pair_tersoff_kokkos styles until a bugfix is released

This commit is contained in:
Stan Moore 2016-12-23 11:38:48 -07:00 committed by Stan Gerald Moore (stamoor)
parent 27172c4a55
commit eca9539f84
6 changed files with 23 additions and 2 deletions
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3
src/KOKKOS/pair_tersoff_kokkos.cpp
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@ -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
src/KOKKOS/pair_tersoff_kokkos.h
View File

@ -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.

5
src/KOKKOS/pair_tersoff_mod_kokkos.cpp
View File

@ -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");
}
}

6
src/KOKKOS/pair_tersoff_mod_kokkos.h
View File

@ -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
src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
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@ -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;

4
src/KOKKOS/pair_tersoff_zbl_kokkos.h
View File

@ -239,6 +239,10 @@ E: Pair tersoff/zbl/kk requires metal or real units
This is a current restriction of this pair potential.
E: Cannot (yet) use full neighbor list style with tersoff/zbl/kk
Self-explanatory.
E: Cannot use chosen neighbor list style with tersoff/zbl/kk
Self-explanatory.