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lammps/src/compute_msd_chunk.h
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compute_msd_chunk.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(msd/chunk,ComputeMSDChunk)
#else
#ifndef LMP_COMPUTE_MSD_CHUNK_H
#define LMP_COMPUTE_MSD_CHUNK_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeMSDChunk : public Compute {
public:
ComputeMSDChunk(class LAMMPS *, int, char **);
~ComputeMSDChunk();
void init();
void setup();
void compute_array();
void lock_enable();
void lock_disable();
int lock_length();
void lock(class Fix *, bigint, bigint);
void unlock(class Fix *);
double memory_usage();
private:
int nchunk;
char *idchunk;
class ComputeChunkAtom *cchunk;
char *id_fix;
class FixStore *fix;
int firstflag;
double *massproc,*masstotal;
double **com,**comall;
double **msd;
void allocate();
};
}
#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: Chunk/atom compute does not exist for compute msd/chunk
Self-explanatory.
E: Compute msd/chunk does not use chunk/atom compute
The style of the specified compute is not chunk/atom.
E: Could not find compute msd/chunk fix ID
The compute creates an internal fix, which has been deleted.
E: Compute msd/chunk nchunk is not static
This is required because the MSD cannot be computed consistently if
the number of chunks is changing. Compute chunk/atom allows setting
nchunk to be static.
*/
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