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
|
/* ----------------------------------------------------------------------
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(group/group,ComputeGroupGroup)
#else
#ifndef LMP_COMPUTE_GROUP_GROUP_H
#define LMP_COMPUTE_GROUP_GROUP_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeGroupGroup : public Compute {
public:
ComputeGroupGroup(class LAMMPS *, int, char **);
~ComputeGroupGroup();
void init();
void init_list(int, class NeighList *);
double compute_scalar();
void compute_vector();
private:
char *group2;
int jgroup,jgroupbit,othergroupbit;
double **cutsq;
double e_self,e_correction;
int pairflag,kspaceflag,boundaryflag;
class Pair *pair;
class NeighList *list;
class KSpace *kspace;
void pair_contribution();
void kspace_contribution();
void kspace_correction();
};
}
#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 group/group group ID does not exist
Self-explanatory.
E: No pair style defined for compute group/group
Cannot calculate group interactions without a pair style defined.
E: Pair style does not support compute group/group
The pair_style does not have a single() function, so it cannot be
invokded by the compute group/group command.
E: No Kspace style defined for compute group/group
Self-explanatory.
E: Kspace style does not support compute group/group
Self-explanatory.
W: Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero
Self-explantory.
*/
|
