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lammps/src/compute_pe.h
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compute_pe.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(pe,ComputePE)
#else
#ifndef LMP_COMPUTE_PE_H
#define LMP_COMPUTE_PE_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePE : public Compute {
public:
ComputePE(class LAMMPS *, int, char **);
~ComputePE() {}
void init() {}
double compute_scalar();
private:
int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag;
};
}
#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 pe must use group all
Energies computed by potentials (pair, bond, etc) are computed on all
atoms.
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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