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pair_vashishta_table.h
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Mon, Nov 11, 04:29

pair_vashishta_table.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(vashishta/table,PairVashishtaTable)
#else
#ifndef LMP_PAIR_VASHISHITA_TABLE_H
#define LMP_PAIR_VASHISHITA_TABLE_H
#include "pair_vashishta.h"
namespace LAMMPS_NS {
class PairVashishtaTable : public PairVashishta {
public:
PairVashishtaTable(class LAMMPS *);
~PairVashishtaTable();
void compute(int, int);
void settings(int, char **);
double memory_usage();
protected:
int ntable;
double deltaR2;
double oneOverDeltaR2;
double ***forceTable; // table of forces per element pair
double ***potentialTable; // table of potential energies
int neigh3BodyMax; // max size of short neighborlist
int *neigh3BodyCount; // # of neighbors in short range
// 3 particle forces neighbor list
int **neigh3Body; // neighlist for short range 3 particle forces
void twobody_table(const Param &, double, double &, int, double &);
void setup_params();
void create_tables();
};
}
#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 Vashishta requires atom IDs
This is a requirement to use the Vashishta potential.
E: Pair style Vashishta requires newton pair on
See the newton command. This is a restriction to use the Vashishta
potential.
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 Vashishta potential file %s
The specified Vashishta potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in Vashishta potential file
Incorrect number of words per line in the potential file.
E: Illegal Vashishta parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file has more than one entry for the same element.
E: Potential file is missing an entry
The potential file does not have a needed entry.
*/

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