1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
/* -*- 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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(nve/asphere/intel,FixNVEAsphereIntel)
#else
#ifndef LMP_FIX_NVE_ASPHERE_INTEL_H
#define LMP_FIX_NVE_ASPHERE_INTEL_H
#include "fix_nve.h"
namespace LAMMPS_NS {
class FixNVEAsphereIntel : public FixNVE {
public:
FixNVEAsphereIntel(class LAMMPS *, int, char **);
void init();
void setup(int vflag);
void initial_integrate(int);
void final_integrate();
void reset_dt();
virtual double memory_usage();
private:
double *_dtfm, *_inertia0, *_inertia1, *_inertia2;
int _nlocal3, _nlocal_max;
double dtq;
class AtomVecEllipsoid *avec;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Compute nve/asphere requires atom style ellipsoid
Self-explanatory.
E: Fix nve/asphere requires extended particles
This fix can only be used for particles with a shape setting.
*/