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fix_shardlow.h
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Sat, Aug 31, 17:06
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rLAMMPS lammps
fix_shardlow.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
(
shardlow
,
FixShardlow
)
#else
#ifndef LMP_FIX_SHARDLOW_H
#define LMP_FIX_SHARDLOW_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixShardlow
:
public
Fix
{
public:
class
NeighList
*
list
;
// The SSA specific neighbor list
FixShardlow
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixShardlow
();
int
setmask
();
virtual
void
init
();
virtual
void
init_list
(
int
,
class
NeighList
*
);
virtual
void
setup
(
int
);
virtual
void
initial_integrate
(
int
);
double
memory_usage
();
#ifdef DEBUG_PAIR_CT
int
counters
[
2
][
3
];
int
hist
[
32
];
#endif
protected:
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
int
pack_forward_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_forward_comm
(
int
,
int
,
double
*
);
class
PairDPDfdt
*
pairDPD
;
class
PairDPDfdtEnergy
*
pairDPDE
;
double
(
*
v_t0
)[
3
];
private:
double
dtsqrt
;
// = sqrt(update->dt);
void
ssa_update_dpd
(
int
,
int
*
,
int
);
// Constant Temperature
void
ssa_update_dpde
(
int
,
int
*
,
int
);
// Constant Energy
};
}
#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: Must use dpd/fdt pair_style with fix shardlow
Self-explanatory.
E: Must use pair_style dpd/fdt or dpd/fdt/energy with fix shardlow
E: A deterministic integrator must be specified after fix shardlow in input
file (e.g. fix nve or fix nph).
Self-explanatory.
E: Cannot use constant temperature integration routines with DPD
Self-explanatory. Must use deterministic integrators such as nve or nph
E: Fix shardlow does not yet support triclinic geometries
Self-explanatory.
E: Shardlow algorithm requires sub-domain length > 2*(rcut+skin). Either
reduce the number of processors requested, or change the cutoff/skin
The Shardlow splitting algorithm requires the size of the sub-domain lengths
to be are larger than twice the cutoff+skin. Generally, the domain decomposition
is dependant on the number of processors requested.
*/
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