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lammps/src/compute_pair.h
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compute_pair.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 COMPUTE_CLASS
ComputeStyle(pair,ComputePair)
#else
#ifndef LMP_COMPUTE_PAIR_H
#define LMP_COMPUTE_PAIR_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePair : public Compute {
public:
ComputePair(class LAMMPS *, int, char **);
~ComputePair();
void init();
double compute_scalar();
void compute_vector();
private:
int evalue,npair;
char *pstyle;
class Pair *pair;
double *one;
};
}
#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: Compute pair must use group all
Pair styles accumlate energy on all atoms.
E: Unrecognized pair style in compute pair command
Self-explanatory.
E: Energy was not tallied on needed timestep
You are using a thermo keyword that requires potentials to
have tallied energy, but they didn't on this timestep. See the
variable doc page for ideas on how to make this work.
*/
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