Kokkos accelerator variant for adp pair style

doc/src/Commands_pair.rst

@@ -34,7 +34,7 @@ OPT.
    *
    *
    *
-   * :doc:`adp (o) <pair_adp>`
+   * :doc:`adp (ko) <pair_adp>`
    * :doc:`agni (o) <pair_agni>`
    * :doc:`airebo (io) <pair_airebo>`
    * :doc:`airebo/morse (io) <pair_airebo>`

doc/src/pair_adp.rst

@@ -1,10 +1,11 @@
 .. index:: pair_style adp
+.. index:: pair_style adp/kk
 .. index:: pair_style adp/omp
 
 pair_style adp command
 ======================
 
-Accelerator Variants: *adp/omp*
+Accelerator Variants: *adp/kk*, *adp/omp*
 
 Syntax
 """"""

src/KOKKOS/pair_adp_kokkos.h

@@ -0,0 +1,198 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Vladislav Galigerov (HSE),  Vsevolod Nikolskiy (HSE)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(adp/kk,PairADPKokkos<LMPDeviceType>);
+PairStyle(adp/kk/device,PairADPKokkos<LMPDeviceType>);
+PairStyle(adp/kk/host,PairADPKokkos<LMPHostType>);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_ADP_KOKKOS_H
+#define LMP_PAIR_ADP_KOKKOS_H
+
+#include "kokkos_base.h"
+#include "pair_kokkos.h"
+#include "pair_adp.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct TagPairADPPackForwardComm{};
+struct TagPairADPUnpackForwardComm{};
+struct TagPairADPInitialize{};
+
+template<int NEIGHFLAG, int NEWTON_PAIR>
+struct TagPairADPKernelA{};
+
+template<int EFLAG>
+struct TagPairADPKernelB{};
+
+template<int EFLAG>
+struct TagPairADPKernelAB{};
+
+template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+struct TagPairADPKernelC{};
+
+template<class DeviceType>
+class PairADPKokkos : public PairADP, public KokkosBase
+{
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+
+  PairADPKokkos(class LAMMPS *);
+  ~PairADPKokkos();
+  void compute(int, int);
+  void init_style();
+  void *extract(const char *, int &) { return nullptr; }
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairADPPackForwardComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairADPUnpackForwardComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairADPInitialize, const int&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairADPKernelA<NEIGHFLAG,NEWTON_PAIR>, const int&) const;
+
+  template<int EFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairADPKernelB<EFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int EFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairADPKernelB<EFLAG>, const int&) const;
+
+  template<int EFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairADPKernelAB<EFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int EFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairADPKernelAB<EFLAG>, const int&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairADPKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairADPKernelC<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
+
+  template<int NEIGHFLAG, int NEWTON_PAIR>
+  KOKKOS_INLINE_FUNCTION
+  void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+      const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+                  const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+                       int, int *);
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+
+ protected:
+  typename AT::t_x_array x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d type;
+  typename AT::t_tagint_1d tag;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  int need_dup;
+  Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_rho;
+  Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_mu;
+  Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_lambda;
+  Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
+  Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
+  Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
+
+
+  Kokkos::Experimental::ScatterView<F_FLOAT*, typename DAT::t_ffloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_rho;
+  Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_mu;
+  Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_lambda;
+  Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
+  Kokkos::Experimental::ScatterView<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
+  Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,typename KKDevice<DeviceType>::value,typename Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
+
+  DAT::tdual_ffloat_1d k_rho;
+  DAT::tdual_ffloat_1d k_fp;
+  DAT::tdual_f_array k_mu;
+  DAT::tdual_virial_array k_lambda;
+  typename AT::t_ffloat_1d d_rho;
+  typename AT::t_ffloat_1d d_fp;
+  typename AT::t_f_array d_mu;
+  typename AT::t_virial_array d_lambda;
+  HAT::t_ffloat_1d h_rho;
+  HAT::t_ffloat_1d h_fp;
+  HAT::t_f_array h_mu;
+  HAT::t_virial_array h_lambda;
+
+  typename AT::t_int_1d d_type2frho;
+  typename AT::t_int_2d_dl d_type2rhor;
+  typename AT::t_int_2d_dl d_type2z2r;
+  typename AT::t_int_2d_dl d_type2u2r;
+  typename AT::t_int_2d_dl d_type2w2r;
+
+  typedef Kokkos::DualView<F_FLOAT**[7],DeviceType> tdual_ffloat_2d_n7;
+  typedef typename tdual_ffloat_2d_n7::t_dev_const t_ffloat_2d_n7;
+  typedef typename tdual_ffloat_2d_n7::t_host t_host_ffloat_2d_n7;
+
+  t_ffloat_2d_n7 d_frho_spline;
+  t_ffloat_2d_n7 d_rhor_spline;
+  t_ffloat_2d_n7 d_z2r_spline;
+  t_ffloat_2d_n7 d_u2r_spline, d_w2r_spline;
+
+  void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
+  void file2array();
+  void array2spline();
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d d_ilist;
+  typename AT::t_int_1d d_numneigh;
+
+  int iswap;
+  int first;
+  typename AT::t_int_2d d_sendlist;
+  typename AT::t_xfloat_1d_um v_buf;
+
+  int neighflag,newton_pair;
+  int nlocal,nall,eflag,vflag;
+
+  friend void pair_virial_fdotr_compute<PairADPKokkos>(PairADPKokkos*);
+};
+
+
+}
+#endif
+#endif
+

src/MANYBODY/pair_adp.cpp

@@ -76,6 +76,7 @@ PairADP::PairADP(LAMMPS *lmp) : Pair(lmp)
 
 PairADP::~PairADP()
 {
+  if(copymode) return;
   memory->destroy(rho);
   memory->destroy(fp);
   memory->destroy(mu);

src/MANYBODY/pair_adp.h

@@ -78,11 +78,11 @@ class PairADP : public Pair {
   Setfl *setfl;
 
   void allocate();
-  void array2spline();
+  virtual void array2spline();
   void interpolate(int, double, double *, double **);
 
   void read_file(char *);
-  void file2array();
+  virtual void file2array();
 };
 
 }    // namespace LAMMPS_NS