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lammps/src/MEAM/pair_meam.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(meam,PairMEAM)
#else
#ifndef LMP_PAIR_MEAM_H
#define LMP_PAIR_MEAM_H
extern "C" {
void meam_setup_global_(int *, int *, double *, int *, double *, double *,
double *, double *, double *, double *, double *,
double *, double *, double *, double *, double *,
double *, double *, int *);
void meam_setup_param_(int *, double *, int *, int *, int *);
void meam_setup_done_(double *);
void meam_dens_init_(int *, int *, int *, int *, int *,
double *, int *, int *, int *, int *,
double *, double *, double *, double *,
double *, double *,
double *, double *, double *, double *, double *,
int *);
void meam_dens_final_(int *, int *, int *, int *, int *, double *, double *,
int *, int *, int *,
double *, double *, double *, double *,
double *, double *, double *,
double *, double *, double *, double *,
double *, double *,
double *, double *, double *, double *, int *);
void meam_force_(int *, int *, int *, int *, int *, int *,
double *, double *, int *, int *, int *,
double *, int *, int *, int *, int *, double *, double *,
double *, double *, double *, double *, double *, double *,
double *, double *, double *, double *, double *, double *,
double *, double *, double *, double *, double *, double *, int *);
void meam_cleanup_();
}
#include "pair.h"
namespace LAMMPS_NS {
class PairMEAM : public Pair {
public:
PairMEAM(class LAMMPS *);
~PairMEAM();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
void init_list(int, class NeighList *);
double init_one(int, int);
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 *);
double memory_usage();
private:
double cutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique elements
double *mass; // mass of each element
int *map; // mapping from atom types to elements
int *fmap; // Fortran version of map array for MEAM lib
int maxneigh;
double *scrfcn,*dscrfcn,*fcpair;
int nmax;
double *rho,*rho0,*rho1,*rho2,*rho3,*frhop;
double *gamma,*dgamma1,*dgamma2,*dgamma3,*arho2b;
double **arho1,**arho2,**arho3,**arho3b,**t_ave,**tsq_ave;
void allocate();
void read_files(char *, char *);
void neigh_strip(int, int *, int *, int **);
void neigh_f2c(int, int *, int *, int **);
void neigh_c2f(int, int *, int *, int **);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: MEAM library error %d
A call to the MEAM Fortran library returned an error.
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 MEAM requires newton pair on
See the newton command. This is a restriction to use the MEAM
potential.
E: Cannot open MEAM potential file %s
The specified MEAM potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in MEAM potential file
Incorrect number of words per line in the potential file.
E: Unrecognized lattice type in MEAM file 1
The lattice type in an entry of the MEAM library file is not
valid.
E: Did not find all elements in MEAM library file
The requested elements were not found in the MEAM file.
E: Keyword %s in MEAM parameter file not recognized
Self-explanatory.
E: Unrecognized lattice type in MEAM file 2
The lattice type in an entry of the MEAM parameter file is not
valid.
*/
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