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
/* -*- 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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(tip4p/cut/omp,PairTIP4PCutOMP)
#else
#ifndef LMP_PAIR_TIP4P_CUT_OMP_H
#define LMP_PAIR_TIP4P_CUT_OMP_H
#include "pair_tip4p_cut.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairTIP4PCutOMP : public PairTIP4PCut, public ThrOMP {
public:
PairTIP4PCutOMP(class LAMMPS *);
virtual ~PairTIP4PCutOMP();
virtual void compute(int, int);
virtual double memory_usage();
private:
dbl3_t *newsite_thr;
int3_t *hneigh_thr;
template < int, int, int > void eval(int, int, ThrData *const);
void compute_newsite_thr(const dbl3_t &, const dbl3_t &,
const dbl3_t &, dbl3_t &) const;
};
}
#endif
#endif