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pair_exp6_rx_kokkos.h
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pair_exp6_rx_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(exp6/rx/kk,PairExp6rxKokkos<LMPDeviceType>)
PairStyle(exp6/rx/kk/device,PairExp6rxKokkos<LMPDeviceType>)
PairStyle(exp6/rx/kk/host,PairExp6rxKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_EXP6_RX_KOKKOS_H
#define LMP_PAIR_EXP6_RX_KOKKOS_H
#include "pair_exp6_rx.h"
#include "kokkos_type.h"
#include "pair_kokkos.h"
namespace LAMMPS_NS {
// Create a structure to hold the parameter data for all
// local and neighbor particles. Pack inside this struct
// to avoid any name clashes.
template<class DeviceType>
struct PairExp6ParamDataTypeKokkos
{
typedef ArrayTypes<DeviceType> AT;
int n;
typename AT::t_float_1d epsilon1, alpha1, rm1, mixWtSite1,
epsilon2, alpha2, rm2, mixWtSite2,
epsilonOld1, alphaOld1, rmOld1, mixWtSite1old,
epsilonOld2, alphaOld2, rmOld2, mixWtSite2old;
// Default constructor -- nullify everything.
PairExp6ParamDataTypeKokkos<DeviceType>(void)
: n(0), epsilon1(NULL), alpha1(NULL), rm1(NULL), mixWtSite1(NULL),
epsilon2(NULL), alpha2(NULL), rm2(NULL), mixWtSite2(NULL),
epsilonOld1(NULL), alphaOld1(NULL), rmOld1(NULL), mixWtSite1old(NULL),
epsilonOld2(NULL), alphaOld2(NULL), rmOld2(NULL), mixWtSite2old(NULL)
{}
};
template<class DeviceType>
struct PairExp6ParamDataTypeKokkosVect
{
typedef ArrayTypes<DeviceType> AT;
typename AT::t_float_1d epsilon, rm3, alpha, xMolei, epsilon_old, rm3_old,
alpha_old, xMolei_old, fractionOFA, fraction1,
fraction2, nMoleculesOFA, nMolecules1, nMolecules2,
nTotal, fractionOFAold, fractionOld1, fractionOld2,
nMoleculesOFAold, nMoleculesOld1, nMoleculesOld2,
nTotalold;
// Default constructor -- nullify everything.
PairExp6ParamDataTypeKokkosVect<DeviceType>(void)
: epsilon(NULL), rm3(NULL), alpha(NULL), xMolei(NULL), epsilon_old(NULL), rm3_old(NULL),
alpha_old(NULL), xMolei_old(NULL), fractionOFA(NULL), fraction1(NULL),
fraction2(NULL), nMoleculesOFA(NULL), nMolecules1(NULL), nMolecules2(NULL),
nTotal(NULL), fractionOFAold(NULL), fractionOld1(NULL), fractionOld2(NULL),
nMoleculesOFAold(NULL), nMoleculesOld1(NULL), nMoleculesOld2(NULL),
nTotalold(NULL)
{}
};
struct TagPairExp6rxZeroMixingWeights{};
struct TagPairExp6rxgetMixingWeights{};
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
struct TagPairExp6rxCompute{};
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
struct TagPairExp6rxComputeNoAtomics{};
struct TagPairExp6rxCollapseDupViews{};
struct TagPairExp6rxZeroDupViews{};
template<class DeviceType>
class PairExp6rxKokkos : public PairExp6rx {
public:
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
typedef EV_FLOAT value_type;
PairExp6rxKokkos(class LAMMPS *);
virtual ~PairExp6rxKokkos();
void compute(int, int);
void coeff(int, char **);
void init_style();
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxZeroMixingWeights, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxgetMixingWeights, const int&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxComputeNoAtomics<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, bool Site1EqSite2, bool UseAtomics, bool OneType>
KOKKOS_INLINE_FUNCTION
void vectorized_operator(const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxComputeNoAtomics<NEIGHFLAG,NEWTON_PAIR,EVFLAG>, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxCollapseDupViews, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairExp6rxZeroDupViews, 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;
protected:
int eflag,vflag;
int nlocal,newton_pair,neighflag;
double special_lj[4];
int num_threads,ntypes;
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_int_1d_randomread type;
typename AT::t_efloat_1d uCG, uCGnew;
typename AT::t_float_2d dvector;
typedef Kokkos::View<F_FLOAT**[3],Kokkos::LayoutRight,DeviceType> t_f_array_thread;
typedef Kokkos::View<E_FLOAT**,Kokkos::LayoutRight,DeviceType> t_efloat_1d_thread;
t_f_array_thread t_f;
t_efloat_1d_thread t_uCG, t_uCGnew;
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::tdual_int_scalar k_error_flag;
typename AT::t_neighbors_2d d_neighbors;
typename AT::t_int_1d_randomread d_ilist;
typename AT::t_int_1d_randomread d_numneigh;
PairExp6ParamDataTypeKokkos<DeviceType> PairExp6ParamData;
PairExp6ParamDataTypeKokkosVect<DeviceType> PairExp6ParamDataVect;
void allocate();
DAT::tdual_int_1d k_mol2param; // mapping from molecule to parameters
typename AT::t_int_1d_randomread d_mol2param;
typedef Kokkos::DualView<Param*,Kokkos::LayoutRight,DeviceType> tdual_param_1d;
typedef typename tdual_param_1d::t_dev_const_randomread t_param_1d_randomread;
tdual_param_1d k_params; // parameter set for an I-J-K interaction
t_param_1d_randomread d_params; // parameter set for an I-J-K interaction
typename ArrayTypes<DeviceType>::tdual_ffloat_2d k_cutsq;
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
void read_file(char *);
void setup();
KOKKOS_INLINE_FUNCTION
void getMixingWeights(int, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &, double &) const;
template <class ArrayT>
void getMixingWeightsVect(const int, int, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &, ArrayT &) const;
KOKKOS_INLINE_FUNCTION
void exponentScaling(double, double &, double &) const;
KOKKOS_INLINE_FUNCTION
void polynomialScaling(double, double &, double &, double &) const;
double s_coeffAlpha[6],s_coeffEps[6],s_coeffRm[6];
KOKKOS_INLINE_FUNCTION
double func_rin(const double &) const;
KOKKOS_INLINE_FUNCTION
double expValue(const double) const;
friend void pair_virial_fdotr_compute<PairExp6rxKokkos>(PairExp6rxKokkos*);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: alpha_ij is 6.0 in pair exp6
Self-explanatory
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: PairExp6rxKokkos requires a fix rx command
The fix rx command must come before the pair style command in the input file
E: There are no rx species specified
There must be at least one species specified through the fix rx command
E: Site1 name not recognized in pair coefficients
The site1 keyword does not match the species keywords specified throug the fix rx command
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.
E: Cannot open exp6/rx potential file %s
Self-explanatory
E: Incorrect format in exp6/rx potential file
Self-explanatory
E: Illegal exp6/rx parameters. Rm and Epsilon must be greater than zero. Alpha cannot be negative.
Self-explanatory
E: Illegal exp6/rx parameters. Interaction potential does not exist.
Self-explanatory
E: Potential file has duplicate entry.
Self-explanatory
E: The number of molecules in CG particle is less than 10*DBL_EPSILON.
Self-explanatory. Check the species concentrations have been properly set
and check the reaction kinetic solver parameters in fix rx to more for
sufficient accuracy.
*/

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