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lammps/src/compute_pair_local.h
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compute_pair_local.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 COMPUTE_CLASS
ComputeStyle(pair/local,ComputePairLocal)
#else
#ifndef LMP_COMPUTE_PAIR_LOCAL_H
#define LMP_COMPUTE_PAIR_LOCAL_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePairLocal : public Compute {
public:
ComputePairLocal(class LAMMPS *, int, char **);
~ComputePairLocal();
void init();
void init_list(int, class NeighList *);
void compute_local();
double memory_usage();
private:
int nvalues,ncount,cutstyle;
int *pstyle; // style of each requested output
int *pindex; // for pI, index of the output (0 to M-1)
int singleflag;
int nmax;
double *vlocal;
double **alocal;
class NeighList *list;
int compute_pairs(int);
void reallocate(int);
};
}
#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: Invalid keyword in compute pair/local command
Self-explanatory.
E: No pair style is defined for compute pair/local
Self-explanatory.
E: Pair style does not support compute pair/local
The pair style does not have a single() function, so it can
not be invoked by compute pair/local.
E: Pair style does not have extra field requested by compute pair/local
The pair style does not support the pN value requested by the compute
pair/local command.
*/
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