2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014,2015,2017,2018,2019, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the Verlet kernel generator for
41 #include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_common.h"
43 /* Declare all the different kernel functions.
45 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn;
46 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJCombLB_VgrpF_2xnn;
47 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn;
48 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_2xnn;
49 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_2xnn;
50 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xnn;
51 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_2xnn;
52 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_2xnn;
53 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_2xnn;
54 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn;
55 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn;
56 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_2xnn;
57 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_2xnn;
58 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_2xnn;
59 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_2xnn;
60 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn;
61 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_2xnn;
62 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_2xnn;
63 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJCombGeom_VgrpF_2xnn;
64 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn;
65 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJ_VgrpF_2xnn;
66 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_2xnn;
67 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJPSw_VgrpF_2xnn;
68 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_2xnn;
69 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xnn;
70 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xnn;
71 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn;
72 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_2xnn;
73 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_2xnn;
74 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_2xnn;
76 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_2xnn;
77 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJCombLB_VF_2xnn;
78 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJ_VF_2xnn;
79 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJFSw_VF_2xnn;
80 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn;
81 nbk_func_ener nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_2xnn;
82 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_2xnn;
83 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_2xnn;
84 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn;
85 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_2xnn;
86 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_2xnn;
87 nbk_func_ener nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_2xnn;
88 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_2xnn;
89 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_2xnn;
90 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_2xnn;
91 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_2xnn;
92 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_2xnn;
93 nbk_func_ener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_2xnn;
94 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_2xnn;
95 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJCombLB_VF_2xnn;
96 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJ_VF_2xnn;
97 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJFSw_VF_2xnn;
98 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJPSw_VF_2xnn;
99 nbk_func_ener nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_2xnn;
100 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xnn;
101 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xnn;
102 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_2xnn;
103 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_2xnn;
104 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VF_2xnn;
105 nbk_func_ener nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xnn;
107 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJCombGeom_F_2xnn;
108 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJCombLB_F_2xnn;
109 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJ_F_2xnn;
110 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJFSw_F_2xnn;
111 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJPSw_F_2xnn;
112 nbk_func_noener nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_2xnn;
113 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_2xnn;
114 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_2xnn;
115 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJ_F_2xnn;
116 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJFSw_F_2xnn;
117 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJPSw_F_2xnn;
118 nbk_func_noener nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_2xnn;
119 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_2xnn;
120 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xnn;
121 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_2xnn;
122 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_F_2xnn;
123 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_F_2xnn;
124 nbk_func_noener nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_2xnn;
125 nbk_func_noener nbnxn_kernel_ElecEw_VdwLJCombGeom_F_2xnn;
126 nbk_func_noener nbnxn_kernel_ElecEw_VdwLJCombLB_F_2xnn;
127 nbk_func_noener nbnxn_kernel_ElecEw_VdwLJ_F_2xnn;
128 nbk_func_noener nbnxn_kernel_ElecEw_VdwLJFSw_F_2xnn;
129 nbk_func_noener nbnxn_kernel_ElecEw_VdwLJPSw_F_2xnn;
130 nbk_func_noener nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_2xnn;
131 nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn;
132 nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xnn;
133 nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_2xnn;
134 nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_2xnn;
135 nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_2xnn;
136 nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xnn;
140 #ifdef INCLUDE_KERNELFUNCTION_TABLES
142 /* Declare and define the kernel function pointer lookup tables.
143 * The minor index of the array goes over both the LJ combination rules,
144 * which is only supported by plain cut-off, and the LJ switch/PME functions.
146 p_nbk_func_noener nbnxn_kernel_noener_simd_2xnn[coulktNR][vdwktNR] =
149 nbnxn_kernel_ElecRF_VdwLJCombGeom_F_2xnn,
150 nbnxn_kernel_ElecRF_VdwLJCombLB_F_2xnn,
151 nbnxn_kernel_ElecRF_VdwLJ_F_2xnn,
152 nbnxn_kernel_ElecRF_VdwLJFSw_F_2xnn,
153 nbnxn_kernel_ElecRF_VdwLJPSw_F_2xnn,
154 nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_2xnn,
157 nbnxn_kernel_ElecQSTab_VdwLJCombGeom_F_2xnn,
158 nbnxn_kernel_ElecQSTab_VdwLJCombLB_F_2xnn,
159 nbnxn_kernel_ElecQSTab_VdwLJ_F_2xnn,
160 nbnxn_kernel_ElecQSTab_VdwLJFSw_F_2xnn,
161 nbnxn_kernel_ElecQSTab_VdwLJPSw_F_2xnn,
162 nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_F_2xnn,
165 nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_F_2xnn,
166 nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xnn,
167 nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_2xnn,
168 nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_F_2xnn,
169 nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_F_2xnn,
170 nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_F_2xnn,
173 nbnxn_kernel_ElecEw_VdwLJCombGeom_F_2xnn,
174 nbnxn_kernel_ElecEw_VdwLJCombLB_F_2xnn,
175 nbnxn_kernel_ElecEw_VdwLJ_F_2xnn,
176 nbnxn_kernel_ElecEw_VdwLJFSw_F_2xnn,
177 nbnxn_kernel_ElecEw_VdwLJPSw_F_2xnn,
178 nbnxn_kernel_ElecEw_VdwLJEwCombGeom_F_2xnn,
181 nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn,
182 nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xnn,
183 nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_2xnn,
184 nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_2xnn,
185 nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_2xnn,
186 nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xnn,
190 p_nbk_func_ener nbnxn_kernel_ener_simd_2xnn[coulktNR][vdwktNR] =
193 nbnxn_kernel_ElecRF_VdwLJCombGeom_VF_2xnn,
194 nbnxn_kernel_ElecRF_VdwLJCombLB_VF_2xnn,
195 nbnxn_kernel_ElecRF_VdwLJ_VF_2xnn,
196 nbnxn_kernel_ElecRF_VdwLJFSw_VF_2xnn,
197 nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn,
198 nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_2xnn,
201 nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VF_2xnn,
202 nbnxn_kernel_ElecQSTab_VdwLJCombLB_VF_2xnn,
203 nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn,
204 nbnxn_kernel_ElecQSTab_VdwLJFSw_VF_2xnn,
205 nbnxn_kernel_ElecQSTab_VdwLJPSw_VF_2xnn,
206 nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VF_2xnn,
209 nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VF_2xnn,
210 nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VF_2xnn,
211 nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VF_2xnn,
212 nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VF_2xnn,
213 nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VF_2xnn,
214 nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VF_2xnn,
217 nbnxn_kernel_ElecEw_VdwLJCombGeom_VF_2xnn,
218 nbnxn_kernel_ElecEw_VdwLJCombLB_VF_2xnn,
219 nbnxn_kernel_ElecEw_VdwLJ_VF_2xnn,
220 nbnxn_kernel_ElecEw_VdwLJFSw_VF_2xnn,
221 nbnxn_kernel_ElecEw_VdwLJPSw_VF_2xnn,
222 nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VF_2xnn,
225 nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xnn,
226 nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xnn,
227 nbnxn_kernel_ElecEwTwinCut_VdwLJ_VF_2xnn,
228 nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_2xnn,
229 nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VF_2xnn,
230 nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xnn,
234 p_nbk_func_ener nbnxn_kernel_energrp_simd_2xnn[coulktNR][vdwktNR] =
237 nbnxn_kernel_ElecRF_VdwLJCombGeom_VgrpF_2xnn,
238 nbnxn_kernel_ElecRF_VdwLJCombLB_VgrpF_2xnn,
239 nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn,
240 nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_2xnn,
241 nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_2xnn,
242 nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xnn,
245 nbnxn_kernel_ElecQSTab_VdwLJCombGeom_VgrpF_2xnn,
246 nbnxn_kernel_ElecQSTab_VdwLJCombLB_VgrpF_2xnn,
247 nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_2xnn,
248 nbnxn_kernel_ElecQSTab_VdwLJFSw_VgrpF_2xnn,
249 nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn,
250 nbnxn_kernel_ElecQSTab_VdwLJEwCombGeom_VgrpF_2xnn,
253 nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombGeom_VgrpF_2xnn,
254 nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_VgrpF_2xnn,
255 nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_2xnn,
256 nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn,
257 nbnxn_kernel_ElecQSTabTwinCut_VdwLJPSw_VgrpF_2xnn,
258 nbnxn_kernel_ElecQSTabTwinCut_VdwLJEwCombGeom_VgrpF_2xnn,
261 nbnxn_kernel_ElecEw_VdwLJCombGeom_VgrpF_2xnn,
262 nbnxn_kernel_ElecEw_VdwLJCombLB_VgrpF_2xnn,
263 nbnxn_kernel_ElecEw_VdwLJ_VgrpF_2xnn,
264 nbnxn_kernel_ElecEw_VdwLJFSw_VgrpF_2xnn,
265 nbnxn_kernel_ElecEw_VdwLJPSw_VgrpF_2xnn,
266 nbnxn_kernel_ElecEw_VdwLJEwCombGeom_VgrpF_2xnn,
269 nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xnn,
270 nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xnn,
271 nbnxn_kernel_ElecEwTwinCut_VdwLJ_VgrpF_2xnn,
272 nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VgrpF_2xnn,
273 nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_VgrpF_2xnn,
274 nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_2xnn,
279 #endif /* INCLUDE_KERNELFUNCTION_TABLES */