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lammps/src/KIM/pair_kim.h
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pair_kim.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Ryan S. Elliott,
Valeriu Smirichinski,
Ellad Tadmor (U Minn)
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Designed for use with the openkim-api-v1.5.0 package and for use with
the kim-api-v1.6.0 (and newer) package
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(kim,PairKIM)
#else
#ifndef LMP_PAIR_KIM_H
#define LMP_PAIR_KIM_H
// includes from KIM & LAMMPS
class KIM_API_model;
#include "pair.h"
namespace LAMMPS_NS {
class PairKIM : public Pair {
public:
PairKIM(class LAMMPS*);
~PairKIM();
// LAMMPS Pair class virtual function prototypes
virtual void compute(int, int);
virtual void settings(int, char**);
virtual void coeff(int, char**);
virtual void init_style();
virtual double init_one(int, int);
virtual void reinit();
virtual int pack_reverse_comm(int, int, double*);
virtual void unpack_reverse_comm(int, int*, double*);
virtual double memory_usage();
void *extract(const char *, int &);
private:
// (nearly) all bool flags are not initialized in constructor, but set
// explicitly in the indicated function. All other data members are
// initialized in constructor
int settings_call_count;
int init_style_call_count;
// values set in settings()
char* kim_modelname;
bool print_kim_file;
// values set in coeff()
// values set in allocate(), called by coeff()
void allocate();
int* lmps_map_species_to_unique;
// values set in coeff(), after calling allocate()
char** lmps_unique_elements; // names of unique elements given
// in pair_coeff command
int lmps_num_unique_elements;
// values set in set_lmps_flags(), called from init_style()
bool lmps_using_newton;
bool lmps_using_molecular;
bool lmps_hybrid; // true if running with pair hybrid
bool lmps_support_cluster; // true if running in mode compat.
// with CLUSTER
enum unit_sys {REAL, METAL, SI, CGS, ELECTRON};
unit_sys lmps_units;
// values set in set_kim_model_has_flags(), called by kim_init()
KIM_API_model* pkim;
bool kim_model_has_energy;
bool kim_model_has_forces;
bool kim_model_has_particleEnergy;
bool kim_model_has_particleVirial;
// values set in kim_init(), after call to string_init(_)
bool kim_init_ok;
bool kim_model_using_half;
bool kim_model_using_cluster;
bool kim_model_using_Rij;
int kim_ind_coordinates;
int kim_ind_numberOfParticles;
int kim_ind_numberContributingParticles;
int kim_ind_numberOfSpecies;
int kim_ind_particleSpecies;
int kim_ind_get_neigh;
int kim_ind_neighObject;
int kim_ind_cutoff;
int kim_ind_energy;
int kim_ind_particleEnergy;
int kim_ind_forces;
int kim_ind_virial;
int kim_ind_particleVirial;
// values set in init_style(), after calling pkim->model_init()
bool kim_model_init_ok;
bool kim_particle_codes_ok;
int *kim_particle_codes;
// values set in set_statics(), called at end of kim_init(),
// then again in set_volatiles(), called in compute()
int lmps_local_tot_num_atoms;
double kim_global_cutoff; // KIM Model cutoff value
// values set in compute()
int lmps_maxalloc; // max allocated memory value
int* kim_particleSpecies; // array of KIM particle species
double** lmps_force_tmp; // temp storage for f, when running in
// hybrid mode needed to avoid reseting
// f to zero in each object
int* lmps_stripped_neigh_list; // neighbors of one atom, used when LAMMPS
// is in molecular mode
// values used in get_neigh()
int kim_iterator_position; //get_neigh iterator current position
double *Rij;
// KIM specific helper functions
void kim_error(int, const char *, int);
void kim_init();
void kim_free();
void set_statics();
void set_volatiles();
void set_lmps_flags();
void set_kim_model_has_flags();
void write_descriptor(char** test_descriptor_string);
// static methods used as callbacks from KIM
static int get_neigh(void** kimmdl, int* mode, int* request,
int* atom, int* numnei, int** nei1atom,
double** pRij);
};
}
#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: Unrecognized virial argument in pair_style command
Only two options are supported: LAMMPSvirial and KIMvirial
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Invalid args for non-hybrid pair coefficients
"NULL" is only supported in pair_coeff calls when using pair hybrid
E: PairKIM only works with 3D problems
This is a current limitation.
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: LAMMPS unit_style lj not supported by KIM models
Self-explanatory. Check the input script or data file.
E: Unknown unit_style
Self-explanatory. Check the input script or data file.
W: KIM Model does not provide 'energy'; Potential energy will be zero
Self-explanatory.
W: KIM Model does not provide 'forces'; Forces will be zero
Self-explanatory.
W: KIM Model does not provide 'particleEnergy'; energy per atom will be zero
Self-explanatory.
W: KIM Model does not provide 'particleVirial'; virial per atom will be zero
Self-explanatory.
E: Test_descriptor_string already allocated
This is an internal error. Contact the developers.
*/
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