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fix_ave_chunk.h
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Thu, Jul 11, 10:37

fix_ave_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 FIX_CLASS
FixStyle(ave/chunk,FixAveChunk)
#else
#ifndef LMP_FIX_AVE_CHUNK_H
#define LMP_FIX_AVE_CHUNK_H
#include <stdio.h>
#include "fix.h"
namespace LAMMPS_NS {
class FixAveChunk : public Fix {
public:
FixAveChunk(class LAMMPS *, int, char **);
~FixAveChunk();
int setmask();
void init();
void setup(int);
void end_of_step();
double compute_array(int,int);
double memory_usage();
private:
int me,nvalues;
int nrepeat,nfreq,irepeat;
int normflag,scaleflag,overwrite,biasflag,colextra;
bigint nvalid,nvalid_last;
double adof,cdof;
char *format,*format_user;
char *tstring,*sstring,*id_bias;
int *which,*argindex,*value2index;
char **ids;
class Compute *tbias; // ptr to additional bias compute
FILE *fp;
int ave,nwindow;
int normcount,iwindow,window_limit;
int nchunk,maxchunk;
char *idchunk;
class ComputeChunkAtom *cchunk;
int lockforever;
long filepos;
int maxvar;
double *varatom;
// one,many,sum vecs/arrays are used with a single Nfreq epoch
// total,list vecs/arrays are used across epochs
double *count_one,*count_many,*count_sum;
double **values_one,**values_many,**values_sum;
double *count_total,**count_list;
double **values_total,***values_list;
void allocate();
bigint nextvalid();
};
}
#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: No values in fix ave/chunk command
Self-explanatory.
E: Cannot open fix ave/chunk file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Could not find compute ID for temperature bias
Self-explanatory.
E: Bias compute does not calculate temperature
The specified compute must compute temperature.
E: Bias compute does not calculate a velocity bias
The specified compute must compute a bias for temperature.
E: Compute ID for fix ave/chunk does not exist
Self-explanatory.
E: Fix ave/chunk compute does not calculate per-atom values
Self-explanatory.
E: Fix ave/chunk compute does not calculate a per-atom vector
Self-explanatory.
E: Fix ave/chunk compute does not calculate a per-atom array
Self-explanatory.
E: Fix ave/chunk compute vector is accessed out-of-range
Self-explanatory.
E: Fix ID for fix ave/chunk does not exist
Self-explanatory.
E: Fix ave/chunk fix does not calculate per-atom values
Self-explanatory.
E: Fix ave/chunk fix does not calculate a per-atom vector
Self-explanatory.
E: Fix ave/chunk fix does not calculate a per-atom array
Self-explanatory.
E: Fix ave/chunk fix vector is accessed out-of-range
Self-explanatory.
E: Variable name for fix ave/chunk does not exist
Self-explanatory.
E: Fix ave/chunk variable is not atom-style variable
Self-explanatory.
E: Chunk/atom compute does not exist for fix ave/chunk
Self-explanatory.
E: Fix ave/chunk does not use chunk/atom compute
The specified conpute is not for a compute chunk/atom command.
E: Error writing file header
Something in the output to the file triggered an error.
E: Fix for fix ave/chunk not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/chunk is
requesting a value on a non-allowed timestep.
E: Invalid timestep reset for fix ave/chunk
Resetting the timestep has invalidated the sequence of timesteps this
fix needs to process.
E: Error writing averaged chunk data
Something in the output to the file triggered an error.
*/

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