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rLAMMPS lammps
input.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.
------------------------------------------------------------------------- */
#ifndef LMP_INPUT_H
#define LMP_INPUT_H
#include "stdio.h"
#include "pointers.h"
namespace
LAMMPS_NS
{
class
Input
:
protected
Pointers
{
public:
int
narg
;
// # of command args
char
**
arg
;
// parsed args for command
class
Variable
*
variable
;
// defined variables
Input
(
class
LAMMPS
*
,
int
,
char
**
);
~
Input
();
void
file
();
// process all input
void
file
(
const
char
*
);
// process an input script
char
*
one
(
const
char
*
);
// process a single command
void
substitute
(
char
*&
,
char
*&
,
int
&
,
int
&
,
int
);
// substitute for variables in a string
private:
int
me
;
// proc ID
char
*
command
;
// ptr to current command
int
maxarg
;
// max # of args in arg
char
*
line
,
*
copy
,
*
work
;
// input line & copy and work string
int
maxline
,
maxcopy
,
maxwork
;
// max lengths of char strings
int
echo_screen
;
// 0 = no, 1 = yes
int
echo_log
;
// 0 = no, 1 = yes
int
nfile
,
maxfile
;
// current # and max # of open input files
int
label_active
;
// 0 = no label, 1 = looking for label
char
*
labelstr
;
// label string being looked for
int
jump_skip
;
// 1 if skipping next jump, 0 otherwise
FILE
**
infiles
;
// list of open input files
void
parse
();
// parse an input text line
char
*
nextword
(
char
*
,
char
**
);
// find next word in string with quotes
void
reallocate
(
char
*&
,
int
&
,
int
);
// reallocate a char string
int
execute_command
();
// execute a single command
void
clear
();
// input script commands
void
echo
();
void
ifthenelse
();
void
include
();
void
jump
();
void
label
();
void
log
();
void
next_command
();
void
partition
();
void
print
();
void
quit
();
void
shell
();
void
variable_command
();
void
angle_coeff
();
// LAMMPS commands
void
angle_style
();
void
atom_modify
();
void
atom_style
();
void
bond_coeff
();
void
bond_style
();
void
boundary
();
void
box
();
void
communicate
();
void
compute
();
void
compute_modify
();
void
dielectric
();
void
dihedral_coeff
();
void
dihedral_style
();
void
dimension
();
void
dump
();
void
dump_modify
();
void
fix
();
void
fix_modify
();
void
group_command
();
void
improper_coeff
();
void
improper_style
();
void
kspace_modify
();
void
kspace_style
();
void
lattice
();
void
mass
();
void
min_modify
();
void
min_style
();
void
neigh_modify
();
void
neighbor_command
();
void
newton
();
void
package
();
void
pair_coeff
();
void
pair_modify
();
void
pair_style
();
void
pair_write
();
void
processors
();
void
region
();
void
reset_timestep
();
void
restart
();
void
run_style
();
void
special_bonds
();
void
suffix
();
void
thermo
();
void
thermo_modify
();
void
thermo_style
();
void
timestep
();
void
uncompute
();
void
undump
();
void
unfix
();
void
units
();
};
}
#endif
/* ERROR/WARNING messages:
E: Label wasn't found in input script
Self-explanatory.
E: Input line too long: %s
This is a hard (very large) limit defined in the input.cpp file.
E: Unknown command: %s
The command is not known to LAMMPS. Check the input script.
E: Another input script is already being processed
Cannot attempt to open a 2nd input script, when the original file is
still being processed.
E: Cannot open input script %s
Self-explanatory.
E: Unbalanced quotes in input line
No matching end double quote was found following a leading double
quote.
E: Input line quote not followed by whitespace
An end quote must be followed by whitespace.
E: Invalid variable name
Variable name used in an input script line is invalid.
E: Substitution for illegal variable
Input script line contained a variable that could not be substituted
for.
E: Input line too long after variable substitution
This is a hard (very large) limit defined in the input.cpp file.
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: Cannot open logfile %s
The LAMMPS log file specified in the input script cannot be opened.
Check that the path and name are correct.
E: Angle_coeff command before simulation box is defined
The angle_coeff command cannot be used before a read_data,
read_restart, or create_box command.
E: Angle_coeff command before angle_style is defined
Coefficients cannot be set in the data file or via the angle_coeff
command until an angle_style has been assigned.
E: Angle_coeff command when no angles allowed
The chosen atom style does not allow for angles to be defined.
E: Angle_style command when no angles allowed
The chosen atom style does not allow for angles to be defined.
E: Atom_style command after simulation box is defined
The atom_style command cannot be used after a read_data,
read_restart, or create_box command.
E: Bond_coeff command before simulation box is defined
The bond_coeff command cannot be used before a read_data,
read_restart, or create_box command.
E: Bond_coeff command before bond_style is defined
Coefficients cannot be set in the data file or via the bond_coeff
command until an bond_style has been assigned.
E: Bond_coeff command when no bonds allowed
The chosen atom style does not allow for bonds to be defined.
E: Bond_style command when no bonds allowed
The chosen atom style does not allow for bonds to be defined.
E: Boundary command after simulation box is defined
The boundary command cannot be used after a read_data, read_restart,
or create_box command.
E: Dihedral_coeff command before simulation box is defined
The dihedral_coeff command cannot be used before a read_data,
read_restart, or create_box command.
E: Dihedral_coeff command before dihedral_style is defined
Coefficients cannot be set in the data file or via the dihedral_coeff
command until an dihedral_style has been assigned.
E: Dihedral_coeff command when no dihedrals allowed
The chosen atom style does not allow for dihedrals to be defined.
E: Dihedral_style command when no dihedrals allowed
The chosen atom style does not allow for dihedrals to be defined.
E: Dimension command after simulation box is defined
The dimension command cannot be used after a read_data,
read_restart, or create_box command.
E: Improper_coeff command before simulation box is defined
The improper_coeff command cannot be used before a read_data,
read_restart, or create_box command.
E: Improper_coeff command before improper_style is defined
Coefficients cannot be set in the data file or via the improper_coeff
command until an improper_style has been assigned.
E: Improper_coeff command when no impropers allowed
The chosen atom style does not allow for impropers to be defined.
E: Improper_style command when no impropers allowed
The chosen atom style does not allow for impropers to be defined.
E: KSpace style has not yet been set
Cannot use kspace_modify command until a kspace style is set.
E: Mass command before simulation box is defined
The mass command cannot be used before a read_data, read_restart, or
create_box command.
E: Min_style command before simulation box is defined
The min_style command cannot be used before a read_data, read_restart,
or create_box command.
E: Newton bond change after simulation box is defined
The newton command cannot be used to change the newton bond value
after a read_data, read_restart, or create_box command.
E: Package command after simulation box is defined
The package command cannot be used afer a read_data, read_restart, or
create_box command.
E: Package cuda command without USER-CUDA installed
The USER-CUDA package must be installed via "make yes-user-cuda"
before LAMMPS is built.
E: Pair_coeff command before simulation box is defined
The pair_coeff command cannot be used before a read_data,
read_restart, or create_box command.
E: Pair_coeff command before pair_style is defined
Self-explanatory.
E: Pair_modify command before pair_style is defined
Self-explanatory.
E: Pair_write command before pair_style is defined
Self-explanatory.
E: Processors command after simulation box is defined
The processors command cannot be used after a read_data, read_restart,
or create_box command.
E: Run_style command before simulation box is defined
The run_style command cannot be used before a read_data,
read_restart, or create_box command.
E: Units command after simulation box is defined
The units command cannot be used after a read_data, read_restart, or
create_box command.
*/
Event Timeline
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