1 // clang-format off
2 /* ----------------------------------------------------------------------
3 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
4 https://www.lammps.org/, Sandia National Laboratories
5 Steve Plimpton, sjplimp@sandia.gov
6
7 Copyright (2003) Sandia Corporation. Under the terms of Contract
8 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
9 certain rights in this software. This software is distributed under
10 the GNU General Public License.
11
12 See the README file in the top-level LAMMPS directory.
13 ------------------------------------------------------------------------- */
14
15 #include "fix_wall_reflect_kokkos.h"
16
17 #include "atom_kokkos.h"
18 #include "atom_masks.h"
19 #include "input.h"
20 #include "modify.h"
21 #include "update.h"
22 #include "variable.h"
23
24 #include <cstring>
25
26 using namespace LAMMPS_NS;
27 using namespace FixConst;
28
29 enum{XLO=0,XHI=1,YLO=2,YHI=3,ZLO=4,ZHI=5};
30 enum{NONE=0,EDGE,CONSTANT,VARIABLE};
31
32
33 /* ---------------------------------------------------------------------- */
34
35 template<class DeviceType>
FixWallReflectKokkos(LAMMPS * lmp,int narg,char ** arg)36 FixWallReflectKokkos<DeviceType>::FixWallReflectKokkos(LAMMPS *lmp, int narg, char **arg) :
37 FixWallReflect(lmp, narg, arg)
38 {
39 kokkosable = 1;
40 atomKK = (AtomKokkos *) atom;
41 execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
42 datamask_read = X_MASK | V_MASK | MASK_MASK;
43 datamask_modify = X_MASK | V_MASK;
44 }
45
46 /* ---------------------------------------------------------------------- */
47
48 template<class DeviceType>
post_integrate()49 void FixWallReflectKokkos<DeviceType>::post_integrate()
50 {
51 // coord = current position of wall
52 // evaluate variable if necessary, wrap with clear/add
53
54 atomKK->sync(execution_space,datamask_read);
55 atomKK->modified(execution_space,datamask_modify);
56
57 x = atomKK->k_x.view<DeviceType>();
58 v = atomKK->k_v.view<DeviceType>();
59 mask = atomKK->k_mask.view<DeviceType>();
60 int nlocal = atom->nlocal;
61
62
63 if (varflag) modify->clearstep_compute();
64
65 for (int m = 0; m < nwall; m++) {
66 if (wallstyle[m] == VARIABLE) {
67 coord = input->variable->compute_equal(varindex[m]);
68 if (wallwhich[m] < YLO) coord *= xscale;
69 else if (wallwhich[m] < ZLO) coord *= yscale;
70 else coord *= zscale;
71 } else coord = coord0[m];
72
73 dim = wallwhich[m] / 2;
74 side = wallwhich[m] % 2;
75
76 copymode = 1;
77 Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagFixWallReflectPostIntegrate>(0,nlocal),*this);
78 copymode = 0;
79 }
80
81 if (varflag) modify->addstep_compute(update->ntimestep + 1);
82 }
83
84 template<class DeviceType>
85 KOKKOS_INLINE_FUNCTION
operator ()(TagFixWallReflectPostIntegrate,const int & i) const86 void FixWallReflectKokkos<DeviceType>::operator()(TagFixWallReflectPostIntegrate, const int &i) const {
87 if (mask[i] & groupbit) {
88 if (side == 0) {
89 if (x(i,dim) < coord) {
90 x(i,dim) = coord + (coord - x(i,dim));
91 v(i,dim) = -v(i,dim);
92 }
93 } else {
94 if (x(i,dim) > coord) {
95 x(i,dim) = coord - (x(i,dim) - coord);
96 v(i,dim) = -v(i,dim);
97 }
98 }
99 }
100 }
101
102 /* ---------------------------------------------------------------------- */
103
104 namespace LAMMPS_NS {
105 template class FixWallReflectKokkos<LMPDeviceType>;
106 #ifdef LMP_KOKKOS_GPU
107 template class FixWallReflectKokkos<LMPHostType>;
108 #endif
109 }
110
111