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pair_meamc.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, [email protected]
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/c,PairMEAMC)
#else
#ifndef LMP_PAIR_MEAMC_H
#define LMP_PAIR_MEAMC_H
#include "pair.h"
namespace LAMMPS_NS {
class MEAM;
class PairMEAMC : public Pair {
public:
PairMEAMC(class LAMMPS *);
~PairMEAMC();
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();
void *extract(const char *, int &);
protected:
double **fscale;
private:
class MEAM *meam_inst;
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 (1-indexed) to elements (1-indexed)
void allocate();
void read_files(char *, char *);
void neigh_strip(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.
*/