Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F80776690
fix_nphug.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Mon, Sep 2, 13:20
Size
2 KB
Mime Type
text/x-c
Expires
Wed, Sep 4, 13:20 (2 d)
Engine
blob
Format
Raw Data
Handle
20327820
Attached To
rLAMMPS lammps
fix_nphug.h
View Options
/* ----------------------------------------------------------------------
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
(
nphug
,
FixNPHug
)
#else
#ifndef LMP_FIX_NPHUG_H
#define LMP_FIX_NPHUG_H
#include "fix_nh.h"
namespace
LAMMPS_NS
{
class
FixNPHug
:
public
FixNH
{
public:
FixNPHug
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixNPHug
();
void
init
();
void
setup
(
int
);
int
modify_param
(
int
,
char
**
);
int
pack_restart_data
(
double
*
);
// pack restart data
void
restart
(
char
*
);
private:
class
Compute
*
pe
;
// PE compute pointer
void
compute_temp_target
();
double
compute_vector
(
int
);
double
compute_etotal
();
double
compute_vol
();
double
compute_hugoniot
();
double
compute_us
();
double
compute_up
();
char
*
id_pe
;
int
peflag
;
int
v0_set
,
p0_set
,
e0_set
;
double
v0
,
p0
,
e0
,
rho0
;
int
idir
;
int
uniaxial
;
int
size_restart_global
();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pstart and Pstop must have the same value
Self-explanatory.
E: Specified target stress must be uniaxial or hydrostatic
Self-explanatory.
E: For triclinic deformation, specified target stress must be hydrostatic
Triclinic pressure control is allowed using the tri keyword, but
non-hydrostatic pressure control can not be used in this case.
E: Temperature control must be used with fix nphug
The temp keyword must be provided.
E: Pressure control must be used with fix nphug
A pressure control keyword (iso, aniso, tri, x, y, or z) must be
provided.
E: Potential energy ID for fix nvt/nph/npt does not exist
A compute for potential energy must be defined.
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.
*/
Event Timeline
Log In to Comment