Commit cdae7943 authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

Merge pull request #242 from andeplane/vashishta_kokkos 

Added KOKKOS vashishta
parents 8756a101 3e36ec37

src/KOKKOS/Install.sh

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@@ -169,6 +169,8 @@ action pair_reax_c_kokkos.cpp pair_reax_c.cpp 
action pair_reax_c_kokkos.h pair_reax_c.h

action pair_sw_kokkos.cpp pair_sw.cpp

action pair_sw_kokkos.h pair_sw.h

action pair_vashishta_kokkos.cpp pair_vashishta.cpp

action pair_vashishta_kokkos.h pair_vashishta.h

action pair_table_kokkos.cpp

action pair_table_kokkos.h

action pair_tersoff_kokkos.cpp pair_tersoff.cpp

src/KOKKOS/pair_vashishta_kokkos.cpp

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File added.

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src/KOKKOS/pair_vashishta_kokkos.h

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/* ----------------------------------------------------------------------

   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator

   http://lammps.sandia.gov, 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.

------------------------------------------------------------------------- */



#ifdef PAIR_CLASS



PairStyle(vashishta/kk,PairVashishtaKokkos<LMPDeviceType>)

PairStyle(vashishta/kk/device,PairVashishtaKokkos<LMPDeviceType>)

PairStyle(vashishta/kk/host,PairVashishtaKokkos<LMPHostType>)



#else



#ifndef LMP_PAIR_VASHISHTA_KOKKOS_H

#define LMP_PAIR_VASHISHTA_KOKKOS_H



#include "pair_vashishta.h"

#include "pair_kokkos.h"



template<int NEIGHFLAG, int EVFLAG>

struct TagPairVashishtaComputeHalf{};



template<int NEIGHFLAG, int EVFLAG>

struct TagPairVashishtaComputeFullA{};



template<int NEIGHFLAG, int EVFLAG>

struct TagPairVashishtaComputeFullB{};



struct TagPairVashishtaComputeShortNeigh{};



namespace LAMMPS_NS {



template<class DeviceType>

class PairVashishtaKokkos : public PairVashishta {

 public:

  enum {EnabledNeighFlags=FULL};

  enum {COUL_FLAG=0};

  typedef DeviceType device_type;

  typedef ArrayTypes<DeviceType> AT;

  typedef EV_FLOAT value_type;



  PairVashishtaKokkos(class LAMMPS *);

  virtual ~PairVashishtaKokkos();

  virtual void compute(int, int);

  virtual void coeff(int, char **);

  virtual void init_style();



  template<int NEIGHFLAG, int EVFLAG>

  KOKKOS_INLINE_FUNCTION

  void operator()(TagPairVashishtaComputeHalf<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;



  template<int NEIGHFLAG, int EVFLAG>

  KOKKOS_INLINE_FUNCTION

  void operator()(TagPairVashishtaComputeHalf<NEIGHFLAG,EVFLAG>, const int&) const;



  template<int NEIGHFLAG, int EVFLAG>

  KOKKOS_INLINE_FUNCTION

  void operator()(TagPairVashishtaComputeFullA<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;



  template<int NEIGHFLAG, int EVFLAG>

  KOKKOS_INLINE_FUNCTION

  void operator()(TagPairVashishtaComputeFullA<NEIGHFLAG,EVFLAG>, const int&) const;



  template<int NEIGHFLAG, int EVFLAG>

  KOKKOS_INLINE_FUNCTION

  void operator()(TagPairVashishtaComputeFullB<NEIGHFLAG,EVFLAG>, const int&, EV_FLOAT&) const;



  template<int NEIGHFLAG, int EVFLAG>

  KOKKOS_INLINE_FUNCTION

  void operator()(TagPairVashishtaComputeFullB<NEIGHFLAG,EVFLAG>, const int&) const;



  KOKKOS_INLINE_FUNCTION

  void operator()(TagPairVashishtaComputeShortNeigh, const int&) const;



  template<int NEIGHFLAG>

  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;



  template<int NEIGHFLAG>

  KOKKOS_INLINE_FUNCTION

  void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,

            const F_FLOAT &evdwl, const F_FLOAT &ecoul,

                       F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const;



  KOKKOS_INLINE_FUNCTION

  void ev_tally3_atom(EV_FLOAT &ev, const int &i,

            const F_FLOAT &evdwl, const F_FLOAT &ecoul,

                       F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const;



 protected:

  typedef Kokkos::DualView<int***,DeviceType> tdual_int_3d;

  typedef typename tdual_int_3d::t_dev_const_randomread t_int_3d_randomread;

  typedef typename tdual_int_3d::t_host t_host_int_3d;



  t_int_3d_randomread d_elem2param;

  DAT::t_int_1d_randomread d_map;



  typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d;

  typedef typename tdual_param_1d::t_dev t_param_1d;

  typedef typename tdual_param_1d::t_host t_host_param_1d;



  t_param_1d d_params;



  virtual void setup_params();

  void twobody(const Param&, const F_FLOAT&, F_FLOAT&, const int&, F_FLOAT&) const;

  void threebody(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,

                 F_FLOAT *, F_FLOAT *, const int&, F_FLOAT&) const;

  void threebodyj(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,

                 F_FLOAT *) const;



  typename ArrayTypes<DeviceType>::t_x_array_randomread x;

  typename ArrayTypes<DeviceType>::t_f_array f;

  typename ArrayTypes<DeviceType>::t_tagint_1d tag;

  typename ArrayTypes<DeviceType>::t_int_1d_randomread type;



  DAT::tdual_efloat_1d k_eatom;

  DAT::tdual_virial_array k_vatom;

  DAT::t_efloat_1d d_eatom;

  DAT::t_virial_array d_vatom;



  DAT::t_int_1d_randomread d_type2frho;

  DAT::t_int_2d_randomread d_type2rhor;

  DAT::t_int_2d_randomread d_type2z2r;



  typename ArrayTypes<DeviceType>::t_neighbors_2d d_neighbors;

  typename ArrayTypes<DeviceType>::t_int_1d_randomread d_ilist;

  typename ArrayTypes<DeviceType>::t_int_1d_randomread d_numneigh;

  //NeighListKokkos<DeviceType> k_list;



  int neighflag,newton_pair;

  int nlocal,nall,eflag,vflag;



  int inum;

  Kokkos::View<int**,DeviceType> d_neighbors_short_2body;

  Kokkos::View<int*,DeviceType> d_numneigh_short_2body;

  Kokkos::View<int**,DeviceType> d_neighbors_short_3body;

  Kokkos::View<int*,DeviceType> d_numneigh_short_3body;

  friend void pair_virial_fdotr_compute<PairVashishtaKokkos>(PairVashishtaKokkos*);

};



}



#endif

#endif



/* ERROR/WARNING messages:



E: Cannot use chosen neighbor list style with pair vashishta/kk



Self-explanatory.



*/

src/MANYBODY/pair_vashishta.cpp

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@@ -64,6 +64,8 @@ PairVashishta::PairVashishta(LAMMPS *lmp) : Pair(lmp) 


PairVashishta::~PairVashishta()

{

  if (copymode) return;

  

  if (elements)

    for (int i = 0; i < nelements; i++) delete [] elements[i];

  delete [] elements;

src/MANYBODY/pair_vashishta.h

+1 −2
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@@ -34,7 +34,6 @@ class PairVashishta : public Pair { 
  double init_one(int, int);

  void init_style();



 protected:

  struct Param {

    double bigb,gamma,r0,bigc,costheta;

    double bigh,eta,zi,zj;
@@ -45,7 +44,7 @@ class PairVashishta : public Pair { 
    double lam1rc,lam4rc,vrcc2,vrcc3,vrc,dvrc,c0;

    int ielement,jelement,kelement;

  };



 protected:

  double cutmax;                // max cutoff for all elements

  int nelements;                // # of unique elements

  char **elements;              // names of unique elements

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