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fix_ave_time.h
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rLAMMPS lammps
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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