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
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
/* -*- 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(global/atom,ComputeGlobalAtom)
#else
#ifndef LMP_COMPUTE_GLOBAL_ATOM_H
#define LMP_COMPUTE_GLOBAL_ATOM_H
#include "compute.h"
namespace LAMMPS_NS {
class ComputeGlobalAtom : public Compute {
public:
ComputeGlobalAtom(class LAMMPS *, int, char **);
virtual ~ComputeGlobalAtom();
void init();
void compute_peratom();
double memory_usage();
protected:
int whichref,indexref,ref2index;
char *idref;
int nvalues;
int *which,*argindex,*value2index;
char **ids;
int nmax,maxvector;
int *indices;
double *varatom;
double *vecglobal;
};
}
#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 ID for compute global/atom does not exist
UNDOCUMENTED
E: Compute global/atom compute does not calculate a per-atom vector or array
UNDOCUMENTED
E: Compute global/atom compute does not calculate a per-atom vector
UNDOCUMENTED
E: Compute global/atom compute does not calculate a per-atom array
UNDOCUMENTED
E: Compute global/atom compute array is accessed out-of-range
UNDOCUMENTED
E: Fix ID for compute global/atom does not exist
UNDOCUMENTED
E: Compute global/atom fix does not calculate a per-atom vector or array
UNDOCUMENTED
E: Compute global/atom fix does not calculate a per-atom vector
UNDOCUMENTED
E: Compute global/atom fix does not calculate a per-atom array
UNDOCUMENTED
E: Compute global/atom fix array is accessed out-of-range
UNDOCUMENTED
E: Variable name for compute global/atom does not exist
UNDOCUMENTED
E: Compute global/atom variable is not atom-style variable
UNDOCUMENTED
E: Compute global/atom compute does not calculate a global vector
UNDOCUMENTED
E: Compute global/atom compute does not calculate a global array
UNDOCUMENTED
E: Compute global/atom fix does not calculate a global vector
UNDOCUMENTED
E: Compute global/atom fix does not calculate a global array
UNDOCUMENTED
E: Compute global/atom variable is not vector-style variable
UNDOCUMENTED
E: Fix used in compute global/atom not computed at compatible time
UNDOCUMENTED
U: Region ID for compute reduce/region does not exist
Self-explanatory.
U: Compute reduce replace requires min or max mode
Self-explanatory.
U: Invalid replace values in compute reduce
Self-explanatory.
U: Compute ID for compute reduce does not exist
Self-explanatory.
U: Compute reduce compute does not calculate a per-atom vector
Self-explanatory.
U: Compute reduce compute does not calculate a per-atom array
Self-explanatory.
U: Compute reduce compute array is accessed out-of-range
An index for the array is out of bounds.
U: Compute reduce compute does not calculate a local vector
Self-explanatory.
U: Compute reduce compute does not calculate a local array
Self-explanatory.
U: Compute reduce compute calculates global values
A compute that calculates peratom or local values is required.
U: Fix ID for compute reduce does not exist
Self-explanatory.
U: Compute reduce fix does not calculate a per-atom vector
Self-explanatory.
U: Compute reduce fix does not calculate a per-atom array
Self-explanatory.
U: Compute reduce fix array is accessed out-of-range
An index for the array is out of bounds.
U: Compute reduce fix does not calculate a local vector
Self-explanatory.
U: Compute reduce fix does not calculate a local array
Self-explanatory.
U: Compute reduce fix calculates global values
A fix that calculates peratom or local values is required.
U: Variable name for compute reduce does not exist
Self-explanatory.
U: Compute reduce variable is not atom-style variable
Self-explanatory.
U: Fix used in compute reduce not computed at compatible time
Fixes generate their values on specific timesteps. Compute reduce is
requesting a value on a non-allowed timestep.
*/