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fix_press_berendsen.h
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Tue, Oct 8, 12:55
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rLAMMPS lammps
fix_press_berendsen.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
(
press
/
berendsen
,
FixPressBerendsen
)
#else
#ifndef LMP_FIX_PRESS_BERENDSEN_H
#define LMP_FIX_PRESS_BERENDSEN_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixPressBerendsen
:
public
Fix
{
public:
FixPressBerendsen
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixPressBerendsen
();
int
setmask
();
void
init
();
void
setup
(
int
);
void
end_of_step
();
int
modify_param
(
int
,
char
**
);
protected:
int
dimension
,
which
;
double
bulkmodulus
;
int
pstyle
,
pcouple
,
allremap
;
int
p_flag
[
3
];
// 1 if control P on this dim, 0 if not
double
p_start
[
3
],
p_stop
[
3
];
double
p_period
[
3
],
p_target
[
3
];
double
p_current
[
3
],
dilation
[
3
];
double
factor
[
3
];
int
kspace_flag
;
// 1 if KSpace invoked, 0 if not
int
nrigid
;
// number of rigid fixes
int
*
rfix
;
// indices of rigid fixes
char
*
id_temp
,
*
id_press
;
class
Compute
*
temperature
,
*
pressure
;
int
tflag
,
pflag
;
void
couple
();
void
remap
();
};
}
#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: Invalid fix press/berendsen for a 2d simulation
The z component of pressure cannot be controlled for a 2d model.
E: Invalid fix press/berendsen pressure settings
Settings for coupled dimensions must be the same.
E: Cannot use fix press/berendsen on a non-periodic dimension
Self-explanatory.
E: Fix press/berendsen damping parameters must be > 0.0
Self-explanatory.
E: Cannot use fix press/berendsen with triclinic box
Self-explanatory.
E: Cannot use fix press/berendsen and fix deform on same component of stress tensor
These commands both change the box size/shape, so you cannot use both
together.
E: Temperature ID for fix press/berendsen does not exist
Self-explanatory.
E: Pressure ID for fix press/berendsen does not exist
The compute ID needed to compute pressure for the fix does not
exist.
E: Could not find fix_modify temperature ID
The compute ID for computing temperature does not exist.
E: Fix_modify temperature ID does not compute temperature
The compute ID assigned to the fix must compute temperature.
W: Temperature for NPT is not for group all
User-assigned temperature to NPT fix does not compute temperature for
all atoms. Since NPT computes a global pressure, the kinetic energy
contribution from the temperature is assumed to also be for all atoms.
Thus the pressure used by NPT could be inaccurate.
E: Could not find fix_modify pressure ID
The compute ID for computing pressure does not exist.
E: Fix_modify pressure ID does not compute pressure
The compute ID assigned to the fix must compute pressure.
*/
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