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pair_multi_lucy_rx_kokkos.h
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Tue, Jul 2, 14:34

pair_multi_lucy_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(multi/lucy/rx/kk,PairMultiLucyRXKokkos<LMPDeviceType>)
PairStyle(multi/lucy/rx/kk/device,PairMultiLucyRXKokkos<LMPDeviceType>)
PairStyle(multi/lucy/rx/kk/host,PairMultiLucyRXKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H
#define LMP_PAIR_MULTI_LUCY_RX_KOKKOS_H
#include "pair_multi_lucy_rx.h"
#include "pair_kokkos.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
struct TagPairMultiLucyRXPackForwardComm{};
struct TagPairMultiLucyRXUnpackForwardComm{};
struct TagPairMultiLucyRXgetParams{};
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int TABSTYLE>
struct TagPairMultiLucyRXCompute{};
struct TagPairMultiLucyRXZero{};
template<int NEIGHFLAG, int NEWTON_PAIR>
struct TagPairMultiLucyRXComputeLocalDensity{};
template<class DeviceType>
class PairMultiLucyRXKokkos : public PairMultiLucyRX {
public:
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
typedef EV_FLOAT value_type;
PairMultiLucyRXKokkos(class LAMMPS *);
virtual ~PairMultiLucyRXKokkos();
void compute(int, int);
void settings(int, char **);
template<int TABSTYLE>
void compute_style(int, int);
void init_style();
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 *);
void computeLocalDensity();
KOKKOS_INLINE_FUNCTION
void operator()(TagPairMultiLucyRXPackForwardComm, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairMultiLucyRXUnpackForwardComm, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairMultiLucyRXgetParams, const int&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int TABSTYLE>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairMultiLucyRXCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,TABSTYLE>, const int&, EV_FLOAT&) const;
template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG, int TABSTYLE>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairMultiLucyRXCompute<NEIGHFLAG,NEWTON_PAIR,EVFLAG,TABSTYLE>, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagPairMultiLucyRXZero, const int&) const;
template<int NEIGHFLAG, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION
void operator()(TagPairMultiLucyRXComputeLocalDensity<NEIGHFLAG,NEWTON_PAIR>, 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;
private:
int nlocal;
int neighflag;
int eflag,vflag;
bool one_type;
double cutsq_type11;
double rcut_type11;
double factor_type11;
enum{LOOKUP,LINEAR,SPLINE,BITMAP};
//struct Table {
// int ninput,rflag,fpflag,match;
// double rlo,rhi,fplo,fphi,cut;
// double *rfile,*efile,*ffile;
// double *e2file,*f2file;
// double innersq,delta,invdelta,deltasq6;
// double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2;
//};
/*struct TableDeviceConst {
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread cutsq;
typename ArrayTypes<DeviceType>::t_int_2d_randomread tabindex;
typename ArrayTypes<DeviceType>::t_ffloat_1d_randomread innersq,invdelta,deltasq6;
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread rsq,drsq,e,de,f,df,e2,f2;
};*/
//Its faster not to use texture fetch if the number of tables is less than 32!
struct TableDeviceConst {
typename ArrayTypes<DeviceType>::t_ffloat_2d cutsq;
typename ArrayTypes<DeviceType>::t_int_2d tabindex;
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_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_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;
int **tabindex;
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
void allocate();
int update_table;
void create_kokkos_tables();
void cleanup_copy();
KOKKOS_INLINE_FUNCTION
void getParams(int, double &, double &, double &, double &) const;
typename AT::t_float_1d d_fractionOld1,d_fractionOld2,d_fraction1,d_fraction2;
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 rho;
typename HAT::t_efloat_1d h_rho;
typename AT::t_efloat_1d uCG, uCGnew;
typename AT::t_float_2d dvector;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
DAT::t_efloat_1d d_eatom;
DAT::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;
DAT::tdual_int_scalar k_error_flag;
typename AT::tdual_ffloat_2d k_cutsq;
typename AT::t_ffloat_2d d_cutsq;
int iswap;
int first;
typename AT::t_int_2d d_sendlist;
typename AT::t_xfloat_1d_um v_buf;
friend void pair_virial_fdotr_compute<PairMultiLucyRXKokkos>(PairMultiLucyRXKokkos*);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair multi/lucy/rx command requires atom_style with density (e.g. dpd, meso)
Self-explanatory
E: Density < table inner cutoff
The local density inner is smaller than the inner cutoff
E: Density > table inner cutoff
The local density inner is greater than the inner cutoff
E: Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx
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: Unknown table style in pair_style command
Self-explanatory
E: Illegal number of pair table entries
There must be at least 2 table entries.
E: Illegal pair_coeff command
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: PairMultiLucyRXKokkos 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: Invalid pair table length
Length of read-in pair table is invalid
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 file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Did not find keyword in table file
Keyword used in pair_coeff command was not found in table file.
E: Invalid keyword in pair table parameters
Keyword used in list of table parameters is not recognized.
E: Pair table parameters did not set N
List of pair table parameters must include N setting.
*/

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