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
/* -*- 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.
------------------------------------------------------------------------- */
#ifndef LMP_SPECIAL_H
#define LMP_SPECIAL_H
#include "pointers.h"
namespace LAMMPS_NS {
class Special : protected Pointers {
public:
Special(class LAMMPS *);
~Special();
void build();
private:
int me,nprocs;
int maxall;
tagint **onetwo,**onethree,**onefour;
// data used by rendezvous callback methods
int nrvous;
tagint *atomIDs;
int *procowner;
struct IDRvous {
int me;
tagint atomID;
};
struct PairRvous {
tagint atomID,partnerID;
};
// private methods
void atom_owners();
void onetwo_build_newton();
void onetwo_build_newton_off();
void onethree_build();
void onefour_build();
void dedup();
void angle_trim();
void dihedral_trim();
void combine();
void fix_alteration();
void timer_output(double);
// callback functions for rendezvous communication
static int rendezvous_ids(int, char *, int &, int *&, char *&, void *);
static int rendezvous_pairs(int, char *, int &, int *&, char *&, void *);
};
}
#endif
/* ERROR/WARNING messages:
E: 1-3 bond count is inconsistent
An inconsistency was detected when computing the number of 1-3
neighbors for each atom. This likely means something is wrong with
the bond topologies you have defined.
E: 1-4 bond count is inconsistent
An inconsistency was detected when computing the number of 1-4
neighbors for each atom. This likely means something is wrong with
the bond topologies you have defined.
*/