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compute_temp_cs.h
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Mon, Sep 2, 16:22
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rLAMMPS lammps
compute_temp_cs.h
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/* ----------------------------------------------------------------------
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
(
temp
/
cs
,
ComputeTempCS
)
#else
#ifndef LMP_COMPUTE_TEMP_CS_H
#define LMP_COMPUTE_TEMP_CS_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeTempCS
:
public
Compute
{
public:
ComputeTempCS
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeTempCS
();
void
init
();
void
setup
();
double
compute_scalar
();
void
compute_vector
();
double
memory_usage
();
void
remove_bias
(
int
,
double
*
);
void
remove_bias_all
();
void
reapply_bias_all
();
void
restore_bias
(
int
,
double
*
);
void
restore_bias_all
();
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
private:
int
groupbit_c
,
groupbit_s
;
int
nshells
;
int
firstflag
;
int
maxatom
;
int
cgroup
,
sgroup
;
double
tfactor
;
double
**
vint
;
char
*
id_fix
;
class
FixStore
*
fix
;
void
dof_compute
();
void
vcm_pairs
();
};
}
#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: Compute temp/cs used when bonds are not allowed
This compute only works on pairs of bonded particles.
E: Cannot find specified group ID for core particles
Self-explanatory.
E: Cannot find specified group ID for shell particles
Self-explanatory.
E: Compute temp/cs requires ghost atoms store velocity
Use the comm_modify vel yes command to enable this.
E: Number of core atoms != number of shell atoms
There must be a one-to-one pairing of core and shell atoms.
E: Core/shell partner atom not found
Could not find one of the atoms in the bond pair.
E: Core/shell partners were not all found
Could not find or more atoms in the bond pairs.
E: Temperature compute degrees of freedom < 0
This should not happen if you are calculating the temperature
on a valid set of atoms.
*/
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