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lammps/src/fix_ave_time.h
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fix_ave_time.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/time,FixAveTime)
#else
#ifndef LMP_FIX_AVE_TIME_H
#define LMP_FIX_AVE_TIME_H
#include <stdio.h>
#include "fix.h"
namespace LAMMPS_NS {
class FixAveTime : public Fix {
public:
FixAveTime(class LAMMPS *, int, char **);
~FixAveTime();
int setmask();
void init();
void setup(int);
void end_of_step();
double compute_scalar();
double compute_vector(int);
double compute_array(int,int);
private:
int me,nvalues;
int nrepeat,nfreq,irepeat;
bigint nvalid,nvalid_last;
int *which,*argindex,*value2index,*offcol;
int *varlen; // 1 if value is from variable-length compute
char **ids;
FILE *fp;
int nrows;
int any_variable_length;
int all_variable_length;
int lockforever;
int ave,nwindow,startstep,mode;
int noff,overwrite;
int *offlist;
char *format,*format_user;
char *title1,*title2,*title3;
long filepos;
int norm,iwindow,window_limit;
double *vector;
double *vector_total;
double **vector_list;
double *column;
double **array;
double **array_total;
double ***array_list;
int column_length(int);
void invoke_scalar(bigint);
void invoke_vector(bigint);
void options(int, int, char **);
void allocate_arrays();
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/time command
Self-explanatory.
E: Compute ID for fix ave/time does not exist
Self-explanatory.
E: Fix ID for fix ave/time does not exist
Self-explanatory.
E: Invalid fix ave/time off column
Self-explantory.
E: Fix ave/time compute does not calculate a scalar
Self-explantory.
E: Fix ave/time compute does not calculate a vector
Self-explantory.
E: Fix ave/time compute vector is accessed out-of-range
The index for the vector is out of bounds.
E: Fix ave/time compute does not calculate an array
Self-explanatory.
E: Fix ave/time compute array is accessed out-of-range
An index for the array is out of bounds.
E: Fix ave/time fix does not calculate a scalar
Self-explanatory.
E: Fix ave/time fix does not calculate a vector
Self-explanatory.
E: Fix ave/time fix vector cannot be variable length
Self-explanatory.
E: Fix ave/time fix vector is accessed out-of-range
The index for the vector is out of bounds.
E: Fix for fix ave/time not computed at compatible time
Fixes generate their values on specific timesteps. Fix ave/time
is requesting a value on a non-allowed timestep.
E: Fix ave/time fix does not calculate an array
Self-explanatory.
E: Fix ave/time fix array cannot be variable length
Self-explanatory.
E: Fix ave/time fix array is accessed out-of-range
An index for the array is out of bounds.
E: Variable name for fix ave/time does not exist
Self-explanatory.
E: Fix ave/time variable is not equal-style variable
Self-explanatory.
E: Fix ave/time cannot use variable with vector mode
Variables produce scalar values.
E: Error writing file header
Something in the output to the file triggered an error.
E: Fix ave/time cannot set output array intensive/extensive from these inputs
One of more of the vector inputs has individual elements which are
flagged as intensive or extensive. Such an input cannot be flagged as
all intensive/extensive when turned into an array by fix ave/time.
E: Invalid timestep reset for fix ave/time
Resetting the timestep has invalidated the sequence of timesteps this
fix needs to process.
E: Error writing out time averaged data
Something in the output to the file triggered an error.
E: Fix ave/time columns are inconsistent lengths
Self-explanatory.
E: Cannot open fix ave/time file %s
The specified file cannot be opened. Check that the path and name are
correct.
*/
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