190 lines
4.4 KiB
C++
190 lines
4.4 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, 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
|
|
// clang-format off
|
|
FixStyle(ave/chunk,FixAveChunk);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_FIX_AVE_CHUNK_H
|
|
#define LMP_FIX_AVE_CHUNK_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 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 densityflag; // 1 if density/number or density/mass requested
|
|
int volflag; // SCALAR/VECTOR for density normalization by volume
|
|
double chunk_volume_scalar;
|
|
double *chunk_volume_vec;
|
|
|
|
int ave, nwindow;
|
|
int normcount, iwindow, window_limit;
|
|
|
|
int nchunk, maxchunk;
|
|
char *idchunk;
|
|
class ComputeChunkAtom *cchunk;
|
|
int lockforever;
|
|
|
|
bigint 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();
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#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 compute 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.
|
|
|
|
*/
|