diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh index df5fc3e5f1..a382295be3 100644 --- a/src/KOKKOS/Install.sh +++ b/src/KOKKOS/Install.sh @@ -229,6 +229,8 @@ action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp action pair_tersoff_mod_kokkos.h pair_tersoff_mod.h action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h +action pair_yukawa_kokkos.cpp +action pair_yukawa_kokkos.h action pppm_kokkos.cpp pppm.cpp action pppm_kokkos.h pppm.h action rand_pool_wrap_kokkos.cpp diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp index 39233a9098..6d675ed2b8 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.cpp +++ b/src/KOKKOS/pair_yukawa_kokkos.cpp @@ -16,15 +16,6 @@ ------------------------------------------------------------------------- */ #include #include -// #include "pair_yukawa.h" -// #include "atom.h" -//#include "force.h" -//#include "comm.h" -//#include "neigh_list.h" -//#include "memory.h" -//#include "error.h" - -// These were added. #include "pair_yukawa_kokkos.h" #include "kokkos.h" #include "atom_kokkos.h" @@ -40,7 +31,6 @@ #include "memory.h" #include "error.h" #include "atom_masks.h" -// end These were added. using namespace LAMMPS_NS; using namespace MathConst; @@ -104,24 +94,11 @@ void PairYukawaKokkos::allocate() d_cutsq = k_cutsq.template view(); k_params = Kokkos::DualView( - "PairYukawa::params",n+1,n+1); + "PairYukawa::params",n+1,n+1); params = k_params.template view(); } -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -template -void PairYukawaKokkos::settings(int narg, char **arg) -{ - if (narg != 2) error->all(FLERR,"Illegal pair_style command"); - - PairYukawa::settings(2,arg); -} - - /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ @@ -158,9 +135,6 @@ void PairYukawaKokkos::init_style() } else if (neighflag == HALF || neighflag == HALFTHREAD) { neighbor->requests[irequest]->full = 0; neighbor->requests[irequest]->half = 1; - } else if (neighflag == N2) { - neighbor->requests[irequest]->full = 0; - neighbor->requests[irequest]->half = 0; } else { error->all(FLERR,"Cannot use chosen neighbor list style with yukawa/kk"); } @@ -241,7 +215,7 @@ void PairYukawaKokkos::compute(int eflag_in, int vflag_in) // loop over neighbors of my atoms EV_FLOAT ev = pair_compute,void >( - this,(NeighListKokkos*)list); + this,(NeighListKokkos*)list); if (eflag_global) eng_vdwl += ev.evdwl; if (vflag_global) { diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h index 1323bd1c39..a4c8cf05b7 100644 --- a/src/KOKKOS/pair_yukawa_kokkos.h +++ b/src/KOKKOS/pair_yukawa_kokkos.h @@ -31,15 +31,15 @@ namespace LAMMPS_NS { template class PairYukawaKokkos : public PairYukawa { public: - enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2}; + enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF}; enum {COUL_FLAG=0}; typedef DeviceType device_type; + typedef ArrayTypes AT; PairYukawaKokkos(class LAMMPS *); virtual ~PairYukawaKokkos(); void compute(int, int); - void settings(int, char**); void init_style(); double init_one(int,int); @@ -78,22 +78,22 @@ class PairYukawaKokkos : public PairYukawa { typename Kokkos::DualView::t_dev_const_um params; params_yukawa m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1]; - typename ArrayTypes::t_x_array_randomread x; - typename ArrayTypes::t_x_array c_x; - typename ArrayTypes::t_f_array f; - typename ArrayTypes::t_int_1d_randomread type; + typename AT::t_x_array_randomread x; + typename AT::t_x_array c_x; + typename AT::t_f_array f; + typename AT::t_int_1d_randomread type; DAT::tdual_efloat_1d k_eatom; DAT::tdual_virial_array k_vatom; - typename ArrayTypes::t_efloat_1d d_eatom; - typename ArrayTypes::t_virial_array d_vatom; - typename ArrayTypes::t_tagint_1d tag; + typename AT::t_efloat_1d d_eatom; + typename AT::t_virial_array d_vatom; + typename AT::t_tagint_1d tag; int newton_pair; double special_lj[4]; - typename ArrayTypes::tdual_ffloat_2d k_cutsq; - typename ArrayTypes::t_ffloat_2d d_cutsq; + typename AT::tdual_ffloat_2d k_cutsq; + typename AT::t_ffloat_2d d_cutsq; int neighflag; @@ -109,15 +109,15 @@ class PairYukawaKokkos : public PairYukawa { friend class PairComputeFunctor; friend class PairComputeFunctor; friend EV_FLOAT pair_compute_neighlist( - PairYukawaKokkos*,NeighListKokkos*); + PairYukawaKokkos*,NeighListKokkos*); friend EV_FLOAT pair_compute_neighlist( - PairYukawaKokkos*,NeighListKokkos*); + PairYukawaKokkos*,NeighListKokkos*); friend EV_FLOAT pair_compute_neighlist( - PairYukawaKokkos*,NeighListKokkos*); + PairYukawaKokkos*,NeighListKokkos*); friend EV_FLOAT pair_compute_neighlist( - PairYukawaKokkos*,NeighListKokkos*); + PairYukawaKokkos*,NeighListKokkos*); friend EV_FLOAT pair_compute( - PairYukawaKokkos*,NeighListKokkos*); + PairYukawaKokkos*,NeighListKokkos*); friend void pair_virial_fdotr_compute(PairYukawaKokkos*); };