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Allow fix acks2 to be backwards compatible with old reax name style

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Stan Gerald Moore
2021-09-08 20:40:35 -06:00
parent 7c5a9841f7
commit 826c4e1cd7
2 changed files with 4 additions and 1 deletions
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3
src/KOKKOS/fix_acks2_reaxff_kokkos.h
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@ -16,6 +16,9 @@
FixStyle(acks2/reaxff/kk,FixACKS2ReaxFFKokkos<LMPDeviceType>)
FixStyle(acks2/reaxff/kk/device,FixACKS2ReaxFFKokkos<LMPDeviceType>)
FixStyle(acks2/reaxff/kk/host,FixACKS2ReaxFFKokkos<LMPHostType>)
FixStyle(acks2/reax/kk,FixACKS2ReaxFFKokkos<LMPDeviceType>)
FixStyle(acks2/reax/kk/device,FixACKS2ReaxFFKokkos<LMPDeviceType>)
FixStyle(acks2/reax/kk/host,FixACKS2ReaxFFKokkos<LMPHostType>)
#else

2
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -147,7 +147,7 @@ void PairReaxFFKokkos<DeviceType>::init_style()
int ifix = modify->find_fix_by_style("^acks2/reax");
Fix* fix = modify->fix[ifix];
if (!fix->kokkosable)
error->all(FLERR,"Must use Kokkos version of acks2/reax with pair reaxc/kk");
error->all(FLERR,"Must use Kokkos version of acks2/reaxff with pair reaxff/kk");
if (fix->execution_space == Host) {
FixACKS2ReaxFFKokkos<LMPHostType>* acks2_fix = (FixACKS2ReaxFFKokkos<LMPHostType>*) modify->fix[ifix];
auto k_s = acks2_fix->get_s();