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
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
/* -*- 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(property/local,ComputePropertyLocal)
#else
#ifndef LMP_COMPUTE_PROPERTY_LOCAL_H
#define LMP_COMPUTE_PROPERTY_LOCAL_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputePropertyLocal : public Compute {
public:
ComputePropertyLocal(class LAMMPS *, int, char **);
~ComputePropertyLocal();
void init();
void init_list(int, class NeighList *);
void compute_local();
double memory_usage();
private:
int nvalues,kindflag,cutstyle;
int nmax;
double *vlocal;
double **alocal;
double *buf;
class NeighList *list;
int ncount;
int **indices;
int count_pairs(int, int);
int count_bonds(int);
int count_angles(int);
int count_dihedrals(int);
int count_impropers(int);
void reallocate(int);
typedef void (ComputePropertyLocal::*FnPtrPack)(int);
FnPtrPack *pack_choice; // ptrs to pack functions
void pack_patom1(int);
void pack_patom2(int);
void pack_ptype1(int);
void pack_ptype2(int);
void pack_batom1(int);
void pack_batom2(int);
void pack_btype(int);
void pack_aatom1(int);
void pack_aatom2(int);
void pack_aatom3(int);
void pack_atype(int);
void pack_datom1(int);
void pack_datom2(int);
void pack_datom3(int);
void pack_datom4(int);
void pack_dtype(int);
void pack_iatom1(int);
void pack_iatom2(int);
void pack_iatom3(int);
void pack_iatom4(int);
void pack_itype(int);
};
}
#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 property/local cannot use these inputs together
Only inputs that generate the same number of datums can be used
together. E.g. bond and angle quantities cannot be mixed.
E: Compute property/local does not (yet) work with atom_style template
Self-explanatory.
E: Compute property/local for property that isn't allocated
Self-explanatory.
E: Compute property/local requires atom attribute radius
UNDOCUMENTED
E: No pair style is defined for compute property/local
Self-explanatory.
E: Pair style does not support compute property/local
The pair style does not have a single() function, so it can
not be invoked by fix bond/swap.
U: Invalid keyword in compute property/local command
Self-explanatory.
*/