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pair_table_rx_kokkos.h
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Wed, Jul 10, 13:09

pair_table_rx_kokkos.h
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/* -*- c++ -*- ----------------------------------------------------------
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(table/rx/kk,PairTableRXKokkos<LMPDeviceType>)
PairStyle(table/rx/kk/device,PairTableRXKokkos<LMPDeviceType>)
PairStyle(table/rx/kk/host,PairTableRXKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_TABLE_RX_KOKKOS_H
#define LMP_PAIR_TABLE_RX_KOKKOS_H
#include "pair_table_kokkos.h"
namespace LAMMPS_NS {
template<class DeviceType>
class PairTableRXKokkos : public PairTable {
public:
using DAT = ArrayTypes<DeviceType>;
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
typedef DeviceType device_type;
PairTableRXKokkos(class LAMMPS *);
virtual ~PairTableRXKokkos();
virtual void compute(int, int);
template<int TABSTYLE>
void compute_style(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
virtual double single(int, int, int, int, double, double, double, double &);
void init_style();
struct TableDeviceConst {
typename ArrayTypes<DeviceType>::t_ffloat_2d cutsq;
typename ArrayTypes<DeviceType>::t_int_2d tabindex;
typename ArrayTypes<DeviceType>::t_int_1d nshiftbits,nmask;
typename ArrayTypes<DeviceType>::t_ffloat_1d innersq,invdelta,deltasq6;
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2;
};
struct TableDevice {
typename ArrayTypes<DeviceType>::t_ffloat_2d cutsq;
typename ArrayTypes<DeviceType>::t_int_2d tabindex;
typename ArrayTypes<DeviceType>::t_int_1d nshiftbits,nmask;
typename ArrayTypes<DeviceType>::t_ffloat_1d innersq,invdelta,deltasq6;
typename ArrayTypes<DeviceType>::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
};
struct TableHost {
typename ArrayTypes<LMPHostType>::t_ffloat_2d cutsq;
typename ArrayTypes<LMPHostType>::t_int_2d tabindex;
typename ArrayTypes<LMPHostType>::t_int_1d nshiftbits,nmask;
typename ArrayTypes<LMPHostType>::t_ffloat_1d innersq,invdelta,deltasq6;
typename ArrayTypes<LMPHostType>::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
};
TableDeviceConst d_table_const;
TableDevice* d_table;
TableHost* h_table;
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
virtual void allocate();
void compute_table(Table *);
typename ArrayTypes<DeviceType>::t_x_array_const c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_efloat_1d uCG;
typename ArrayTypes<DeviceType>::t_efloat_1d uCGnew;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
int nlocal,nall,eflag,vflag,neighflag,newton_pair;
int update_table;
void create_kokkos_tables();
void cleanup_copy();
template<bool STACKPARAMS, int TABSTYLE>
KOKKOS_INLINE_FUNCTION
F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
friend void pair_virial_fdotr_compute<PairTableRXKokkos>(PairTableRXKokkos*);
/* PairTableRX members */
int nspecies;
char *site1, *site2;
int isite1, isite2;
bool fractionalWeighting;
Kokkos::View<double*, DeviceType> mixWtSite1old_;
Kokkos::View<double*, DeviceType> mixWtSite2old_;
Kokkos::View<double*, DeviceType> mixWtSite1_;
Kokkos::View<double*, DeviceType> mixWtSite2_;
/* a duplicate of PairComputeFunctor to deal with uCG */
template <int NEIGHFLAG, bool STACKPARAMS, int TABSTYLE>
struct Functor {
using device_type = DeviceType;
typedef EV_FLOAT value_type;
//PairTableRXKokkos<device_type> c;
// arrays are atomic for Half(Thread) neighbor style
Kokkos::View<F_FLOAT*[3], typename DAT::t_f_array::array_layout,
device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > f;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCG;
Kokkos::View<E_FLOAT*, typename DAT::t_efloat_1d::array_layout,
device_type,Kokkos::MemoryTraits<AtomicF<NEIGHFLAG>::value> > uCGnew;
//NeighListKokkos<device_type> list;
Functor(PairTableRXKokkos* c_ptr, NeighListKokkos<device_type>* list_ptr);
~Functor();
KOKKOS_INLINE_FUNCTION int sbmask(const int& j) const {
return j >> SBBITS & 3;
}
template<int EVFLAG, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION
EV_FLOAT compute_item(const int&) const;
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;
KOKKOS_INLINE_FUNCTION
void operator()(const int) const;
KOKKOS_INLINE_FUNCTION
void operator()(const int, value_type&) const;
};
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/

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