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Remove #ifdef

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This commit is contained in:
Stan Gerald Moore
2022-03-31 12:25:58 -06:00
parent 14f54aae40
commit 79fcf18013
2 changed files with 0 additions and 1206 deletions
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1127
src/KOKKOS/pair_reaxff_kokkos.cpp
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79
src/KOKKOS/pair_reaxff_kokkos.h
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@ -90,36 +90,14 @@ struct TagPairReaxComputeMulti1{};
template<int NEIGHFLAG, int EFLAG>
struct TagPairReaxComputeMulti2{};
#ifdef OPT_ANGULAR_TORSION
#ifdef OPT_SPLIT_COUNT_ANGULAR_TORSION
template<bool POPULATE>
struct TagPairReaxCountAngular{};
template<bool POPULATE>
struct TagPairReaxCountTorsion{};
#else
template<bool POPULATE>
struct TagPairReaxCountAngularTorsion{};
#endif
template<int NEIGHFLAG, int EVFLAG>
struct TagPairReaxComputeAngularPreprocessed{};
template<int NEIGHFLAG, int EVFLAG>
struct TagPairReaxComputeTorsionPreprocessed{};
#else
template<int NEIGHFLAG, int EVFLAG>
struct TagPairReaxComputeAngular{};
struct TagPairReaxComputeTorsionPreview{};
template<int NEIGHFLAG, int EVFLAG>
struct TagPairReaxComputeTorsion{};
#endif
template<int NEIGHFLAG, int EVFLAG>
struct TagPairReaxComputeHydrogen{};
@ -263,21 +241,9 @@ class PairReaxFFKokkos : public PairReaxFF {
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeMulti2<NEIGHFLAG,EFLAG>, const int&) const;
#ifdef OPT_ANGULAR_TORSION
#ifdef OPT_SPLIT_COUNT_ANGULAR_TORSION
template<bool POPULATE>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxCountAngular<POPULATE>, const int&) const;
template<bool POPULATE>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxCountTorsion<POPULATE>, const int&) const;
#else
template<bool POPULATE>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxCountAngularTorsion<POPULATE>, const int&) const;
#endif
// Abstraction for computing SBSO2, CSBO2, dSBO1, dsBO2
KOKKOS_INLINE_FUNCTION
@ -309,28 +275,6 @@ class PairReaxFFKokkos : public PairReaxFF {
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeTorsionPreprocessed<NEIGHFLAG,EVFLAG>, const int&) const;
#else
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeAngular<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT_REAX&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeAngular<NEIGHFLAG,EVFLAG>, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeTorsionPreview, const int&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeTorsion<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT_REAX&) const;
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeTorsion<NEIGHFLAG,EVFLAG>, const int&) const;
#endif
template<int NEIGHFLAG, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairReaxComputeHydrogen<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT_REAX&) const;
@ -486,12 +430,7 @@ class PairReaxFFKokkos : public PairReaxFF {
typename AT::t_float_1d d_bo_rij, d_hb_rsq, d_Deltap, d_Deltap_boc, d_total_bo, d_s;
typename AT::t_float_1d d_Delta, d_Delta_boc, d_Delta_lp, d_dDelta_lp, d_Delta_lp_temp, d_CdDelta;
typename AT::t_ffloat_2d_dl d_BO, d_BO_s, d_BO_pi, d_BO_pi2;
#ifdef OPT_REDUCE_DXDYDZ
typename AT::t_ffloat_2d_dl d_dln_BOp_pi, d_dln_BOp_pi2;
#else
typename AT::t_ffloat_2d_dl d_dln_BOp_pix, d_dln_BOp_piy, d_dln_BOp_piz;
typename AT::t_ffloat_2d_dl d_dln_BOp_pi2x, d_dln_BOp_pi2y, d_dln_BOp_pi2z;
#endif
typename AT::t_ffloat_2d_dl d_C1dbo, d_C2dbo, d_C3dbo;
typename AT::t_ffloat_2d_dl d_C1dbopi, d_C2dbopi, d_C3dbopi, d_C4dbopi;
typename AT::t_ffloat_2d_dl d_C1dbopi2, d_C2dbopi2, d_C3dbopi2, d_C4dbopi2;
@ -541,11 +480,7 @@ class PairReaxFFKokkos : public PairReaxFF {
typename AT::t_int_scalar d_resize_bo, d_resize_hb;
typename AT::t_ffloat_2d_dl d_sum_ovun;
#ifdef OPT_REDUCE_DXDYDZ
typename AT::t_ffloat_2d_dl d_dBOp;
#else
typename AT::t_ffloat_2d_dl d_dBOpx, d_dBOpy, d_dBOpz;
#endif
int neighflag, newton_pair, maxnumneigh, maxhb, maxbo;
int nlocal,nn,NN,eflag,vflag,acks2_flag;
@ -578,8 +513,6 @@ class PairReaxFFKokkos : public PairReaxFF {
typename AT::t_ffloat_1d d_buf;
DAT::tdual_int_scalar k_nbuf_local;
#ifdef OPT_ANGULAR_TORSION
typedef Kokkos::View<reax_int4**, LMPDeviceType::array_layout, DeviceType> t_reax_int4_2d;
t_reax_int4_2d d_angular_pack, d_torsion_pack;
@ -589,18 +522,6 @@ class PairReaxFFKokkos : public PairReaxFF {
typename AT::tdual_int_1d k_count_angular_torsion;
typename AT::t_int_1d d_count_angular_torsion;
#else
// for fast ComputeTorsion preprocessor kernel
typedef Kokkos::View<int*, LMPPinnedHostType> t_hostpinned_int_1d;
int inum_store;
t_hostpinned_int_1d counters;
t_hostpinned_int_1d counters_jj_min;
t_hostpinned_int_1d counters_jj_max;
t_hostpinned_int_1d counters_kk_min;
t_hostpinned_int_1d counters_kk_max;
#endif
};
template <class DeviceType>