Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F79569325
compute_sna_atom.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
Tue, Aug 27, 03:52
Size
1 KB
Mime Type
text/x-c
Expires
Thu, Aug 29, 03:52 (2 d)
Engine
blob
Format
Raw Data
Handle
20166524
Attached To
rLAMMPS lammps
compute_sna_atom.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 COMPUTE_CLASS
ComputeStyle
(
sna
/
atom
,
ComputeSNAAtom
)
#else
#ifndef LMP_COMPUTE_SNA_ATOM_H
#define LMP_COMPUTE_SNA_ATOM_H
#include "compute.h"
namespace
LAMMPS_NS
{
class
ComputeSNAAtom
:
public
Compute
{
public:
ComputeSNAAtom
(
class
LAMMPS
*
,
int
,
char
**
);
~
ComputeSNAAtom
();
void
init
();
void
init_list
(
int
,
class
NeighList
*
);
void
compute_peratom
();
double
memory_usage
();
private:
int
nmax
,
njmax
,
diagonalstyle
;
int
ncoeff
;
double
**
cutsq
;
class
NeighList
*
list
;
double
**
sna
;
double
rcutfac
;
double
*
radelem
;
double
*
wjelem
;
class
SNA
**
snaptr
;
double
cutmax
;
};
}
#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 sna/atom requires a pair style be defined
Self-explanatory.
E: Compute sna/atom cutoff is longer than pairwise cutoff
Self-explanatory.
W: More than one compute sna/atom
Self-explanatory.
*/
Event Timeline
Log In to Comment