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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(displace/atom,ComputeDisplaceAtom)
#else
#ifndef LMP_COMPUTE_DISPLACE_ATOM_H
#define LMP_COMPUTE_DISPLACE_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeDisplaceAtom : public Compute {
public:
ComputeDisplaceAtom(class LAMMPS *, int, char **);
~ComputeDisplaceAtom();
void init();
void compute_peratom();
void set_arrays(int);
void refresh();
double memory_usage();
private:
int nmax;
double **displace;
char *id_fix;
class FixStore *fix;
int refreshflag,ivar,nvmax; // refresh option is enabled
char *rvar; // for incremental dumps
double *varatom;
};
}
#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: Variable name for compute displace/atom does not exist
UNDOCUMENTED
E: Compute displace/atom variable is not atom-style variable
UNDOCUMENTED
E: Could not find compute displace/atom fix ID
Self-explanatory.
*/