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lammps/src/KIM/pair_kim.h
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pair_kim.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(kim,PairKIM)
#else
#ifndef LMP_PAIR_KIM_H
#define LMP_PAIR_KIM_H
class KIM_API_model;
#include "pair.h"
namespace LAMMPS_NS {
class PairKIM : public Pair {
public:
PairKIM(class LAMMPS *);
~PairKIM();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
private:
double cut_global; // returned from KIM model
char **elements; // names of unique elements
int *map; // mapping from atom types to elements
int nelements; // # of unique elements
int maxall;
int *kimtype; // KIM atom types for each LAMMPS atom
double **fcopy; // copy of f, when running with pair hybrid
int hybrid; // 1 if running with pair hybrid
int *onebuf; // neighbors of one atom
int molecular;
void allocate();
// KIM data
// static PairKIM *self;
KIM_API_model *pkim;
int coordinates_ind,numberOfParticles_ind,numberParticleTypes_ind;
int particleTypes_ind,compute_ind;
int get_neigh_ind,neighObject_ind;
int cutoff_ind,energy_ind;
int particleEnergy_ind,force_ind,forces_ind,virialGlobal_ind;
int particleVirial_ind,process_dEdr_ind;
int localnall;
int pointsto; //get_neigh iterator index
double *Rij;//size of [3*KIM_API_MAX_NEIGHBORS]
struct process_fij_4_pair_KIM{
double *virialGlobal;
double *particleVirial;
int virialGlobal_flag;
int particleVirial_flag;
int *numberOfParticles;
bool halfNeighbors;
};
process_fij_4_pair_KIM process_dE;
bool support_atypes;
bool support_Rij;
char *testname;
char *modelname;
char testfile[160];
char modelfile[160];
char *test_descriptor_string;
int *atypeMapKIM; // one pair of values per KIM element used
// 1st value = element index
// 2nd value = KIM atom type
void kim_error(int, const char *, int);
void kim_init();
void kim_free();
void set_statics();
void set_volatiles();
void init2zero(KIM_API_model *, int *);
// static methods used as callbacks from KIM
static int get_neigh(void **,int *, int *, int *, int *, int **, double **);
static void process_dEdr(KIM_API_model **, double *, double *,
double **, int *, int *, int *);
};
}
#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 style kim requires newton pair off
This is a current restriction of the KIM library.
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: KIM neighbor iterator exceeded range
This should not happen. It likely indicates a bug
in the KIM implementation of the interatomic potential
where it is requesting neighbors incorrectly.
E: KIM_DIR environment variable is unset
This environment variable must be set to use pair_style kim.
See the doc page for pair_style kim.
E: PWD environment variable is unset
This environment variable must be set to use pair_style kim.
See the doc page for pair_style kim.
E: KIM initialization failed
This is an error generated by the KIM library.
*/
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