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fix_thermal_conductivity.h
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Wed, Oct 16, 23:06
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rLAMMPS lammps
fix_thermal_conductivity.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
(
thermal
/
conductivity
,
FixThermalConductivity
)
#else
#ifndef LMP_FIX_THERMAL_CONDUCTIVITY_H
#define LMP_FIX_THERMAL_CONDUCTIVITY_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixThermalConductivity
:
public
Fix
{
public:
FixThermalConductivity
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixThermalConductivity
();
int
setmask
();
void
init
();
void
end_of_step
();
double
compute_scalar
();
private:
int
me
;
int
edim
,
nbin
,
periodicity
;
int
nswap
;
double
prd
,
boxlo
,
boxhi
;
double
slablo_lo
,
slablo_hi
,
slabhi_lo
,
slabhi_hi
;
double
e_exchange
;
int
nlo
,
nhi
;
int
*
index_lo
,
*
index_hi
;
double
*
ke_lo
,
*
ke_hi
;
};
}
#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: Fix thermal/conductivity swap value must be positive
Self-explanatory.
W: Fix thermal/conductivity comes before fix ave/spatial
The order of these 2 fixes in your input script is such that fix
thermal/conductivity comes first. If you are using fix ave/spatial to
measure the temperature profile induced by fix viscosity, then this
may cause a glitch in the profile since you are averaging immediately
after swaps have occurred. Flipping the order of the 2 fixes
typically helps.
*/
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