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
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#include "neigh_request.h"
#include "atom.h"
#include "memory.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
{
// default ID = 0
id = 0;
// class user of list: default is pair request
// only one is set to 1
pair = 1;
fix = compute = command = neigh = 0;
// kind of list: default is half neighbor list
// only one is set to 1
half = 1;
full = 0;
// attribute flags, mutiple can be set to 1
// default is every reneighboring, not occasional
// default is use newton_pair setting in force
// default is no neighbors of ghosts
// default is use cutoffs, not size of particles
// default is no associated neighbor history info in FixNeighHistory
// default is no one-sided sphere/surface interactions (when size = 1)
// default is neighbors of atoms, not bonds
// default is no multilevel rRESPA neighbors
// default is no OpenMP multi-threaded neighbor list build
// default is no Intel-specific neighbor list build
// default is no Kokkos neighbor list build
// default is no Shardlow Splitting Algorithm (SSA) neighbor list build
// default is no list-specific cutoff
// default is no storage of auxiliary floating point values
occasional = 0;
newton = 0;
ghost = 0;
size = 0;
history = 0;
granonesided = 0;
respainner = respamiddle = respaouter = 0;
bond = 0;
omp = 0;
intel = 0;
kokkos_host = kokkos_device = 0;
ssa = 0;
cut = 0;
cutoff = 0.0;
// skip info, default is no skipping
skip = 0;
iskip = NULL;
ijskip = NULL;
// only set when command = 1;
command_style = NULL;
// info set by Neighbor class when morphing original requests
skiplist = -1;
off2on = 0;
copy = 0;
copylist = -1;
halffull = 0;
halffulllist = -1;
unique = 0;
// internal settings
index_bin = index_stencil = index_pair = -1;
}
/* ---------------------------------------------------------------------- */
NeighRequest::~NeighRequest()
{
delete [] iskip;
memory->destroy(ijskip);
}
/* ----------------------------------------------------------------------
compare this request to other request
identical means requestor identity and all params it sets are the same
do not check other params that Neighbor can change after requests are made
return 1 if identical, 0 if not
------------------------------------------------------------------------- */
int NeighRequest::identical(NeighRequest *other)
{
int same = 1;
// check for match of requestor_instance and instance counter
// prevents an old fix from being unfix/refix in same memory location
// stored in requestor, and thus appearing old, when really new
// only needed for classes with persistent neigh lists: Pair, Fix, Compute
if (requestor != other->requestor) same = 0;
if (requestor_instance != other->requestor_instance) same = 0;
if (id != other->id) same = 0;
// only compare settings made by requestors
// not settings made later by Neighbor class
if (pair != other->pair) same = 0;
if (fix != other->fix) same = 0;
if (compute != other->compute) same = 0;
if (command != other->command) same = 0;
if (neigh != other->neigh) same = 0;
if (half != other->half) same = 0;
if (full != other->full) same = 0;
if (occasional != other->occasional) same = 0;
if (newton != other->newton) same = 0;
if (ghost != other->ghost) same = 0;
if (size != other->size) same = 0;
if (history != other->history) same = 0;
if (granonesided != other->granonesided) same = 0;
if (respainner != other->respainner) same = 0;
if (respamiddle != other->respamiddle) same = 0;
if (respaouter != other->respaouter) same = 0;
if (bond != other->bond) same = 0;
if (omp != other->omp) same = 0;
if (intel != other->intel) same = 0;
if (kokkos_host != other->kokkos_host) same = 0;
if (kokkos_device != other->kokkos_device) same = 0;
if (ssa != other->ssa) same = 0;
if (copy != other->copy) same = 0;
if (cutoff != other->cutoff) same = 0;
if (skip != other->skip) same = 0;
if (same && skip && other->skip) same = same_skip(other);
return same;
}
/* ----------------------------------------------------------------------
compare same info for two requests that have skip = 1
return 1 if identical, 0 if not
------------------------------------------------------------------------- */
int NeighRequest::same_skip(NeighRequest *other)
{
int i,j;
int ntypes = atom->ntypes;
int same = 1;
for (i = 1; i <= ntypes; i++)
if (iskip[i] != other->iskip[i]) same = 0;
for (i = 1; i <= ntypes; i++)
for (j = 1; j <= ntypes; j++)
if (ijskip[i][j] != other->ijskip[i][j]) same = 0;
return same;
}
/* ----------------------------------------------------------------------
set params in this request to those of other request
copy same fields that are checked in identical()
purpose is to allow comparison of new requests to old requests
skipflag = 1 to copy skip vector/array
------------------------------------------------------------------------- */
void NeighRequest::copy_request(NeighRequest *other, int skipflag)
{
requestor = other->requestor;
requestor_instance = other->requestor_instance;
id = other->id;
pair = other->pair;
fix = other->fix;
compute = other->compute;
command = other->command;
half = other->half;
full = other->full;
occasional = other->occasional;
newton = other->newton;
ghost = other->ghost;
size = other->size;
history = other->history;
granonesided = other->granonesided;
respainner = other->respainner;
respamiddle = other->respamiddle;
respaouter = other->respaouter;
bond = other->bond;
omp = other->omp;
intel = other->intel;
kokkos_host = other->kokkos_host;
kokkos_device = other->kokkos_device;
ssa = other->ssa;
cut = other->cut;
cutoff = other->cutoff;
iskip = NULL;
ijskip = NULL;
if (!skipflag) return;
int i,j;
int ntypes = atom->ntypes;
if (other->iskip) {
iskip = new int[ntypes+1];
for (i = 1; i <= ntypes; i++)
iskip[i] = other->iskip[i];
}
if (other->ijskip) {
memory->create(ijskip,ntypes+1,ntypes+1,"neigh_request:ijskip");
for (i = 1; i <= ntypes; i++)
for (j = 1; j <= ntypes; j++)
ijskip[i][j] = other->ijskip[i][j];
}
}