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lammps/src/KOKKOS/pair_dpd_fdt_energy_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(dpd/fdt/energy/kk,PairDPDfdtEnergyKokkos<LMPDeviceType>)
PairStyle(dpd/fdt/energy/kk/device,PairDPDfdtEnergyKokkos<LMPDeviceType>)
PairStyle(dpd/fdt/energy/kk/host,PairDPDfdtEnergyKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H
#define LMP_PAIR_DPD_FDT_ENERGY_KOKKOS_H
#if !defined(DPD_USE_RAN_MARS) && !defined(DPD_USE_Random_XorShift64) && !defined(Random_XorShift1024)
#define DPD_USE_Random_XorShift64
#endif
#include "pair_dpd_fdt_energy.h"
#include "pair_kokkos.h"
#include "kokkos_type.h"
#ifdef DPD_USE_RAN_MARS
#include "rand_pool_wrap_kokkos.h"
#else
#include "Kokkos_Random.hpp"
#endif
namespace LAMMPS_NS {
struct TagPairDPDfdtEnergyZero{};
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
struct TagPairDPDfdtEnergyComputeSplit{};
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
struct TagPairDPDfdtEnergyComputeNoSplit{};
template<class DeviceType>
class PairDPDfdtEnergyKokkos : public PairDPDfdtEnergy {
public:
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
typedef EV_FLOAT value_type;
PairDPDfdtEnergyKokkos(class LAMMPS *);
virtual ~PairDPDfdtEnergyKokkos();
virtual void compute(int, int);
void init_style();
double init_one(int, int);
KOKKOS_INLINE_FUNCTION
void operator()(TagPairDPDfdtEnergyZero, const int&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairDPDfdtEnergyComputeSplit<NEIGHFLAG,NEWTON_PAIR,EVFLAG,STACKPARAMS>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairDPDfdtEnergyComputeSplit<NEIGHFLAG,NEWTON_PAIR,EVFLAG,STACKPARAMS>, const int&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairDPDfdtEnergyComputeNoSplit<NEIGHFLAG,NEWTON_PAIR,EVFLAG,STACKPARAMS>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool STACKPARAMS>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairDPDfdtEnergyComputeNoSplit<NEIGHFLAG,NEWTON_PAIR,EVFLAG,STACKPARAMS>, 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;
KOKKOS_INLINE_FUNCTION
int sbmask(const int& j) const;
struct params_dpd {
KOKKOS_INLINE_FUNCTION
params_dpd(){cut=0;a0=0;sigma=0;kappa=0;};
KOKKOS_INLINE_FUNCTION
params_dpd(int i){cut=0;a0=0;sigma=0;kappa=0;};
F_FLOAT cut,a0,sigma,kappa;
};
DAT::tdual_efloat_1d k_duCond,k_duMech;
#ifdef DPD_USE_RAN_MARS
RandPoolWrap rand_pool;
typedef RandWrap rand_type;
#elif defined(DPD_USE_Random_XorShift64)
Kokkos::Random_XorShift64_Pool<DeviceType> rand_pool;
typedef typename Kokkos::Random_XorShift64_Pool<DeviceType>::generator_type rand_type;
#elif defined(DPD_USE_Random_XorShift1024)
Kokkos::Random_XorShift1024_Pool<DeviceType> rand_pool;
typedef typename Kokkos::Random_XorShift1024_Pool<DeviceType>::generator_type rand_type;
#endif
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
protected:
int eflag,vflag;
int nlocal,neighflag;
double dtinvsqrt;
double boltz,ftm2v;
double special_lj[4];
virtual void allocate();
Kokkos::DualView<params_dpd**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_dpd**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for MAX_TYPES_STACKPARAMS (12) atom types
params_dpd m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array c_x;
typename ArrayTypes<DeviceType>::t_v_array_randomread v;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_float_1d_randomread mass;
double *rmass;
typename AT::t_efloat_1d dpdTheta;
typename AT::t_efloat_1d d_duCond,d_duMech;
HAT::t_efloat_1d h_duCond,h_duMech;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
friend void pair_virial_fdotr_compute<PairDPDfdtEnergyKokkos>(PairDPDfdtEnergyKokkos*);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair dpd/fdt/energy requires ghost atoms store velocity
Use the communicate vel yes command to enable this.
E: Pair dpd/fdt/energy requires newton pair on
Self-explanatory.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
*/
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