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pair_table_rx.h
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pair_table_rx.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(table/rx,PairTableRX)
#else
#ifndef LMP_PAIR_TABLE_RX_H
#define LMP_PAIR_TABLE_RX_H
#include "pair_table.h"
namespace LAMMPS_NS {
class PairTableRX : public PairTable {
public:
PairTableRX(class LAMMPS *);
virtual ~PairTableRX();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
virtual double single(int, int, int, int, double, double, double, double &);
protected:
int nspecies;
char *site1, *site2;
int isite1, isite2;
void getMixingWeights(int, double &, double &, double &, double &);
bool fractionalWeighting;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair distance < table inner cutoff
Two atoms are closer together than the pairwise table allows.
E: Pair distance > table outer cutoff
Two atoms are further apart than the pairwise table allows.
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: Unknown table style in pair_style command
Style of table is invalid for use with pair_style table command.
E: PairTableRX requires a fix rx command
The fix rx command must come before the pair style command in the input file
E: There are no rx species specified
There must be at least one species specified through the fix rx command
E: Site1 name not recognized in pair coefficients
The site1 keyword does not match the species keywords specified throug the fix rx command
E: Illegal number of pair table entries
There must be at least 2 table entries.
E: Invalid pair table length
Length of read-in pair table is invalid
E: Invalid pair table cutoff
Cutoffs in pair_coeff command are not valid with read-in pair table.
E: Bitmapped table in file does not match requested table
Setting for bitmapped table in pair_coeff command must match table
in file exactly.
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 file %s
The specified file cannot be opened. Check that the path and name are
correct. If the file is a compressed file, also check that the gzip
executable can be found and run.
E: Did not find keyword in table file
Keyword used in pair_coeff command was not found in table file.
E: Bitmapped table is incorrect length in table file
Number of table entries is not a correct power of 2.
E: Invalid keyword in pair table parameters
Keyword used in list of table parameters is not recognized.
E: Pair table parameters did not set N
List of pair table parameters must include N setting.
E: Pair table cutoffs must all be equal to use with KSpace
When using pair style table with a long-range KSpace solver, the
cutoffs for all atom type pairs must all be the same, since the
long-range solver starts at that cutoff.
E: The number of molecules in CG particle is less than 10*DBL_EPSILON
Self-explanatory. Check the species concentrations have been properly set
and check the reaction kinetic solver parameters in fix rx to more for
sufficient accuracy.
*/

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