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compute_msd_chunk.h
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rLAMMPS lammps
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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