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lammps/src/compute_temp_chunk.h
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compute_temp_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(temp/chunk,ComputeTempChunk)
#else
#ifndef LMP_COMPUTE_TEMP_CHUNK_H
#define LMP_COMPUTE_TEMP_CHUNK_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeTempChunk : public Compute {
public:
ComputeTempChunk(class LAMMPS *, int, char **);
~ComputeTempChunk();
void init();
double compute_scalar();
void compute_vector();
void compute_array();
void remove_bias(int, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
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,maxchunk,comflag,biasflag;
int nvalues;
int *which;
char *idchunk;
class ComputeChunkAtom *cchunk;
double adof,cdof;
char *id_bias;
class Compute *tbias; // ptr to additional bias compute
bigint comstep;
double *sum,*sumall;
int *count,*countall;
double *massproc,*masstotal;
double **vcm,**vcmall;
void vcm_compute();
void temperature(int);
void kecom(int);
void internal(int);
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: 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: Cannot use both com and bias with compute temp/chunk
Self-explanatory.
E: Chunk/atom compute does not exist for compute temp/chunk
Self-explanatory.
E: Compute temp/chunk does not use chunk/atom compute
The style of the specified compute is not chunk/atom.
E: Temperature compute degrees of freedom < 0
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/
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