Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F79111164
pppm_stagger.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Sat, Aug 24, 19:38
Size
3 KB
Mime Type
text/x-c
Expires
Mon, Aug 26, 19:38 (2 d)
Engine
blob
Format
Raw Data
Handle
20061577
Attached To
rLAMMPS lammps
pppm_stagger.h
View Options
/* -*- 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 KSPACE_CLASS
KSpaceStyle
(
pppm
/
stagger
,
PPPMStagger
)
#else
#ifndef LMP_PPPM_STAGGER_H
#define LMP_PPPM_STAGGER_H
#include "pppm.h"
namespace
LAMMPS_NS
{
class
PPPMStagger
:
public
PPPM
{
public:
PPPMStagger
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
PPPMStagger
();
virtual
void
init
();
virtual
void
compute
(
int
,
int
);
virtual
int
timing_1d
(
int
,
double
&
);
virtual
int
timing_3d
(
int
,
double
&
);
protected:
int
nstagger
;
double
stagger
;
double
**
gf_b2
;
virtual
double
compute_qopt
();
double
compute_qopt_ad
();
virtual
void
compute_gf_denom
();
virtual
void
compute_gf_ik
();
virtual
void
compute_gf_ad
();
virtual
void
particle_map
();
virtual
void
make_rho
();
virtual
void
fieldforce_ik
();
virtual
void
fieldforce_ad
();
virtual
void
fieldforce_peratom
();
inline
double
gf_denom2
(
const
double
&
x
,
const
double
&
y
,
const
double
&
z
)
const
{
double
sx
,
sy
,
sz
;
double
x2
=
x
*
x
;
double
y2
=
y
*
y
;
double
z2
=
z
*
z
;
double
xl
=
x
;
double
yl
=
y
;
double
zl
=
z
;
sx
=
sy
=
sz
=
0.0
;
for
(
int
l
=
0
;
l
<
order
;
l
++
)
{
sx
+=
gf_b2
[
order
][
l
]
*
xl
;
sy
+=
gf_b2
[
order
][
l
]
*
yl
;
sz
+=
gf_b2
[
order
][
l
]
*
zl
;
xl
*=
x2
;
yl
*=
y2
;
zl
*=
z2
;
}
double
s
=
sx
*
sy
*
sz
;
return
s
*
s
;
};
};
}
#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: Cannot (yet) use kspace_style pppm/stagger with triclinic systems
This feature is not yet supported.
E: Non-numeric box dimensions - simulation unstable
The box size has apparently blown up.
E: Out of range atoms - cannot compute PPPM
One or more atoms are attempting to map their charge to a PPPM grid
point that is not owned by a processor. This is likely for one of two
reasons, both of them bad. First, it may mean that an atom near the
boundary of a processor's sub-domain has moved more than 1/2 the
"neighbor skin distance"_neighbor.html without neighbor lists being
rebuilt and atoms being migrated to new processors. This also means
you may be missing pairwise interactions that need to be computed.
The solution is to change the re-neighboring criteria via the
"neigh_modify"_neigh_modify command. The safest settings are "delay 0
every 1 check yes". Second, it may mean that an atom has moved far
outside a processor's sub-domain or even the entire simulation box.
This indicates bad physics, e.g. due to highly overlapping atoms, too
large a timestep, etc.
*/
Event Timeline
Log In to Comment