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
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
/* -*- 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(spring/chunk,FixSpringChunk)
#else
#ifndef LMP_FIX_SPRING_CHUNK_H
#define LMP_FIX_SPRING_CHUNK_H
#include "fix.h"
namespace LAMMPS_NS {
class FixSpringChunk : public Fix {
public:
FixSpringChunk(class LAMMPS *, int, char **);
~FixSpringChunk();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double compute_scalar();
private:
int ilevel_respa;
double k_spring;
double esprings;
char *idchunk,*idcom;
int nchunk;
double **com0,**fcom;
class ComputeChunkAtom *cchunk;
class ComputeCOMChunk *ccom;
};
}
#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: Chunk/atom compute does not exist for fix spring/chunk
UNDOCUMENTED
E: Fix spring/chunk does not use chunk/atom compute
UNDOCUMENTED
E: Com/chunk compute does not exist for fix spring/chunk
UNDOCUMENTED
E: Fix spring/chunk does not use com/chunk compute
UNDOCUMENTED
E: Fix spring chunk chunkID not same as comID chunkID
UNDOCUMENTED
U: R0 < 0 for fix spring command
Equilibrium spring length is invalid.
U: Fix spring couple group ID does not exist
Self-explanatory.
U: Two groups cannot be the same in fix spring couple
Self-explanatory.
*/