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lammps/src/fix_thermal_conductivity.h
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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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