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
/* ----------------------------------------------------------------------
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 FIX_CLASS
FixStyle(dpd/energy/kk,FixDPDenergyKokkos<LMPDeviceType>)
FixStyle(dpd/energy/kk/device,FixDPDenergyKokkos<LMPDeviceType>)
FixStyle(dpd/energy/kk/host,FixDPDenergyKokkos<LMPHostType>)
#else
#ifndef LMP_FIX_DPDE_KOKKOS_H
#define LMP_FIX_DPDE_KOKKOS_H
#include "fix_dpd_energy.h"
#include "pair_dpd_fdt_energy_kokkos.h"
namespace LAMMPS_NS {
template <typename DeviceType>
class FixDPDenergyKokkos : public FixDPDenergy {
public:
FixDPDenergyKokkos(class LAMMPS *, int, char **);
virtual ~FixDPDenergyKokkos() {}
virtual void initial_integrate(int);
virtual void final_integrate();
void take_half_step();
protected:
PairDPDfdtEnergyKokkos<DeviceType>* pairDPDEKK;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Must use pair_style dpd/fdt/energy/kk with fix dpd/energy/kk
Self-explanatory.
*/