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Merge pull request #3295 from stanmoore1/kk_reax_tagint

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Fix int32 overflow in Kokkos ReaxFF
This commit is contained in:
Axel Kohlmeyer
2022-06-08 18:29:59 -04:00
committed by GitHub
parent ceb9466172 d7680dd785
commit 1acfb78b3a
2 changed files with 2 additions and 2 deletions
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2
src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -2628,7 +2628,7 @@ int PairReaxFFKokkos<DeviceType>::preprocess_angular(int i, int itype, int j_sta
template<class DeviceType>
template<bool POPULATE>
KOKKOS_INLINE_FUNCTION
int PairReaxFFKokkos<DeviceType>::preprocess_torsion(int i, int /*itype*/, int itag,
int PairReaxFFKokkos<DeviceType>::preprocess_torsion(int i, int /*itype*/, tagint itag,
F_FLOAT xtmp, F_FLOAT ytmp, F_FLOAT ztmp, int j_start, int j_end, int location_torsion) const {
// in reaxff_torsion_angles: j = i, k = j, i = k;

2
src/KOKKOS/pair_reaxff_kokkos.h
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@ -257,7 +257,7 @@ class PairReaxFFKokkos : public PairReaxFF {
// Abstraction for counting and populating torsion intermediated
template<bool POPULATE>
KOKKOS_INLINE_FUNCTION
int preprocess_torsion(int, int, int, F_FLOAT, F_FLOAT, F_FLOAT, int, int, int) const;
int preprocess_torsion(int, int, tagint, F_FLOAT, F_FLOAT, F_FLOAT, int, int, int) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION