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lammps/src/KOKKOS/pair_table_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/kk,PairTableKokkos<LMPDeviceType>)
PairStyle(table/kk/device,PairTableKokkos<LMPDeviceType>)
PairStyle(table/kk/host,PairTableKokkos<LMPHostType>)
#else
#ifndef LMP_PAIR_TABLE_KOKKOS_H
#define LMP_PAIR_TABLE_KOKKOS_H
#include "pair.h"
#include "pair_kokkos.h"
#include "neigh_list_kokkos.h"
#include "atom_kokkos.h"
namespace LAMMPS_NS {
template<class Device,int TABSTYLE>
struct S_TableCompute {
enum {TabStyle = TABSTYLE};
};
template <class DeviceType, int NEIGHFLAG, int TABSTYLE>
class PairTableComputeFunctor;
template<class DeviceType>
class PairTableKokkos : public Pair {
public:
enum {EnabledNeighFlags=FULL&HALFTHREAD&HALF&N2&FULLCLUSTER};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
PairTableKokkos(class LAMMPS *);
virtual ~PairTableKokkos();
virtual void compute(int, int);
template<int TABSTYLE>
void compute_style(int, int);
/*template<int EVFLAG, int NEIGHFLAG, int NEWTON_PAIR, int TABSTYLE>
KOKKOS_FUNCTION
EV_FLOAT compute_item(const int& i,
const NeighListKokkos<DeviceType> &list) const;
*/
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
void init_style();
protected:
enum{LOOKUP,LINEAR,SPLINE,BITMAP};
int tabstyle,tablength;
/*struct TableDeviceConst {
typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread cutsq;
typename ArrayTypes<DeviceType>::t_int_2d_randomread tabindex;
typename ArrayTypes<DeviceType>::t_int_1d_randomread nshiftbits,nmask;
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_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;
};
struct Table {
int ninput,rflag,fpflag,match,ntablebits;
int nshiftbits,nmask;
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;
};
int ntables;
Table *tables;
TableDeviceConst d_table_const;
TableDevice* d_table;
TableHost* h_table;
int **tabindex;
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
void allocate();
void read_table(Table *, char *, char *);
void param_extract(Table *, char *);
void bcast_table(Table *);
void spline_table(Table *);
void compute_table(Table *);
void null_table(Table *);
void free_table(Table *);
void spline(double *, double *, int, double, double, double *);
double splint(double *, double *, double *, int, double);
typename ArrayTypes<DeviceType>::t_x_array_randomread x;
typename ArrayTypes<DeviceType>::t_x_array_const c_x;
typename ArrayTypes<DeviceType>::t_f_array f;
typename ArrayTypes<DeviceType>::t_int_1d_randomread type;
typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
protected:
int nlocal,nall,eflag,vflag,neighflag,newton_pair;
class AtomKokkos *atomKK;
int update_table;
void create_kokkos_tables();
void cleanup_copy();
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const;
template<bool STACKPARAMS, class Specialisation>
KOKKOS_INLINE_FUNCTION
F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
return 0;
}
friend class PairComputeFunctor<PairTableKokkos,FULL,true,S_TableCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableKokkos,HALF,true,S_TableCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableKokkos,HALFTHREAD,true,S_TableCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableKokkos,N2,true,S_TableCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableKokkos,FULLCLUSTER,true,S_TableCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableKokkos,FULL,false,S_TableCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableKokkos,HALF,false,S_TableCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableKokkos,HALFTHREAD,false,S_TableCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableKokkos,N2,false,S_TableCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableKokkos,FULLCLUSTER,false,S_TableCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableKokkos,FULL,true,S_TableCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableKokkos,HALF,true,S_TableCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableKokkos,HALFTHREAD,true,S_TableCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableKokkos,N2,true,S_TableCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableKokkos,FULLCLUSTER,true,S_TableCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableKokkos,FULL,false,S_TableCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableKokkos,HALF,false,S_TableCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableKokkos,HALFTHREAD,false,S_TableCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableKokkos,N2,false,S_TableCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableKokkos,FULLCLUSTER,false,S_TableCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableKokkos,FULL,true,S_TableCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableKokkos,HALF,true,S_TableCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableKokkos,HALFTHREAD,true,S_TableCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableKokkos,N2,true,S_TableCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableKokkos,FULLCLUSTER,true,S_TableCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableKokkos,FULL,false,S_TableCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableKokkos,HALF,false,S_TableCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableKokkos,HALFTHREAD,false,S_TableCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableKokkos,N2,false,S_TableCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableKokkos,FULLCLUSTER,false,S_TableCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableKokkos,FULL,true,S_TableCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableKokkos,HALF,true,S_TableCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableKokkos,HALFTHREAD,true,S_TableCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableKokkos,N2,true,S_TableCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableKokkos,FULLCLUSTER,true,S_TableCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableKokkos,FULL,false,S_TableCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableKokkos,HALF,false,S_TableCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableKokkos,HALFTHREAD,false,S_TableCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableKokkos,N2,false,S_TableCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableKokkos,FULLCLUSTER,false,S_TableCompute<DeviceType,BITMAP> >;
friend void pair_virial_fdotr_compute<PairTableKokkos>(PairTableKokkos*);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair distance < table inner cutoff
Two atoms are closer together than the pairwise table allows.
E: Pair distance > table outer cutoff
Two atoms are further apart than the pairwise table allows.
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
Style of table is invalid for use with pair_style table command.
E: Illegal number of pair table entries
There must be at least 2 table entries.
E: Invalid pair table length
Length of read-in pair table is invalid
E: Invalid pair table cutoff
Cutoffs in pair_coeff command are not valid with read-in pair table.
E: Bitmapped table in file does not match requested table
Setting for bitmapped table in pair_coeff command must match table
in file exactly.
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. If the file is a compressed file, also check that the gzip
executable can be found and run.
E: Did not find keyword in table file
Keyword used in pair_coeff command was not found in table file.
E: Bitmapped table is incorrect length in table file
Number of table entries is not a correct power of 2.
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.
E: Pair table cutoffs must all be equal to use with KSpace
When using pair style table with a long-range KSpace solver, the
cutoffs for all atom type pairs must all be the same, since the
long-range solver starts at that cutoff.
*/
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