1 /* -*- c++ -*- ----------------------------------------------------------
2    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
3    https://www.lammps.org/, Sandia National Laboratories
4    Steve Plimpton, sjplimp@sandia.gov
5 
6    Copyright (2003) Sandia Corporation.  Under the terms of Contract
7    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
8    certain rights in this software.  This software is distributed under
9    the GNU General Public License.
10 
11    See the README file in the top-level LAMMPS directory.
12 ------------------------------------------------------------------------- */
13 
14 #ifdef ANGLE_CLASS
15 // clang-format off
16 AngleStyle(harmonic/kk,AngleHarmonicKokkos<LMPDeviceType>);
17 AngleStyle(harmonic/kk/device,AngleHarmonicKokkos<LMPDeviceType>);
18 AngleStyle(harmonic/kk/host,AngleHarmonicKokkos<LMPHostType>);
19 // clang-format on
20 #else
21 
22 // clang-format off
23 #ifndef LMP_ANGLE_HARMONIC_KOKKOS_H
24 #define LMP_ANGLE_HARMONIC_KOKKOS_H
25 
26 #include "angle_harmonic.h"
27 #include "kokkos_type.h"
28 
29 namespace LAMMPS_NS {
30 
31 template<int NEWTON_BOND, int EVFLAG>
32 struct TagAngleHarmonicCompute{};
33 
34 template<class DeviceType>
35 class AngleHarmonicKokkos : public AngleHarmonic {
36 
37  public:
38   typedef DeviceType device_type;
39   typedef EV_FLOAT value_type;
40 
41   AngleHarmonicKokkos(class LAMMPS *);
42   virtual ~AngleHarmonicKokkos();
43   void compute(int, int);
44   void coeff(int, char **);
45   void read_restart(FILE *);
46 
47   template<int NEWTON_BOND, int EVFLAG>
48   KOKKOS_INLINE_FUNCTION
49   void operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&, EV_FLOAT&) const;
50 
51   template<int NEWTON_BOND, int EVFLAG>
52   KOKKOS_INLINE_FUNCTION
53   void operator()(TagAngleHarmonicCompute<NEWTON_BOND,EVFLAG>, const int&) const;
54 
55   //template<int NEWTON_BOND>
56   KOKKOS_INLINE_FUNCTION
57   void ev_tally(EV_FLOAT &ev, const int i, const int j, const int k,
58                      F_FLOAT &eangle, F_FLOAT *f1, F_FLOAT *f3,
59                      const F_FLOAT &delx1, const F_FLOAT &dely1, const F_FLOAT &delz1,
60                      const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const;
61 
62  protected:
63 
64   class NeighborKokkos *neighborKK;
65 
66   typename ArrayTypes<DeviceType>::t_x_array_randomread x;
67   typename ArrayTypes<DeviceType>::t_f_array f;
68   typename ArrayTypes<DeviceType>::t_int_2d anglelist;
69 
70   typename ArrayTypes<DeviceType>::tdual_efloat_1d k_eatom;
71   typename ArrayTypes<DeviceType>::tdual_virial_array k_vatom;
72   typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
73   typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
74 
75   int nlocal,newton_bond;
76   int eflag,vflag;
77 
78   typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k;
79   typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_theta0;
80 
81   typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
82   typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;
83 
84   void allocate();
85 };
86 
87 }
88 
89 #endif
90 #endif
91 
92 /* ERROR/WARNING messages:
93 
94 */
95