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compute_heat_flux_tally.h
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Wed, Sep 4, 23:38
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rLAMMPS lammps
compute_heat_flux_tally.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 COMPUTE_CLASS
ComputeStyle
(
heat
/
flux
/
tally
,
ComputeHeatFluxTally
)
#else
#ifndef LMP_COMPUTE_HEAT_FLUX_TALLY_H
#define LMP_COMPUTE_HEAT_FLUX_TALLY_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeHeatFluxTally
:
public
Compute
{
public:
ComputeHeatFluxTally
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
ComputeHeatFluxTally
();
void
init
();
void
compute_vector
();
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
double
memory_usage
();
void
pair_tally_callback
(
int
,
int
,
int
,
int
,
double
,
double
,
double
,
double
,
double
,
double
);
private:
bigint
did_compute
;
int
nmax
,
igroup2
,
groupbit2
;
double
**
stress
,
*
eatom
;
double
heatj
[
6
];
};
}
#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.
*/
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