2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2012, The GROMACS development team,
6 * check out http://www.gromacs.org for more information.
7 * Copyright (c) 2012,2013, by the GROMACS development team, led by
8 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
9 * others, as listed in the AUTHORS file in the top-level source
10 * directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
42 #include "nbnxn_pairlist.h"
43 #include "nbnxn_cuda_types_ext.h"
50 /* Use SIMD accelerated nbnxn search and kernels */
51 #define GMX_NBNXN_SIMD
53 #ifdef GMX_X86_AVX_256
54 /* Note that setting this to 128 will also work with AVX-256, but slower */
55 #define GMX_NBNXN_SIMD_BITWIDTH 256
57 #define GMX_NBNXN_SIMD_BITWIDTH 128
60 /* The nbnxn SIMD 4xN and 2x(N+N) kernels can be added independently.
61 * Currently the 2xNN SIMD kernels only make sense with:
62 * 8-way SIMD: 4x4 setup, works with AVX-256 in single precision
63 * 16-way SIMD: 4x8 setup, not used, but most of the kernel code is there
65 #define GMX_NBNXN_SIMD_4XN
66 #if GMX_NBNXN_SIMD_BITWIDTH == 256 && !defined GMX_DOUBLE
67 #define GMX_NBNXN_SIMD_2XNN
73 /*! Nonbonded NxN kernel types: plain C, CPU SIMD, GPU CUDA, GPU emulation */
85 /*! Return a string indentifying the kernel type */
86 const char *lookup_nbnxn_kernel_name(int kernel_type);
89 ewaldexclTable, ewaldexclAnalytical
92 /* Atom locality indicator: local, non-local, all, used for calls to:
93 gridding, pair-search, force calculation, x/f buffer operations */
95 eatLocal = 0, eatNonlocal = 1, eatAll
98 #define LOCAL_A(x) ((x) == eatLocal)
99 #define NONLOCAL_A(x) ((x) == eatNonlocal)
100 #define LOCAL_OR_NONLOCAL_A(x) (LOCAL_A(x) || NONLOCAL_A(x))
102 /* Interaction locality indicator (used in pair-list search/calculations):
103 - local interactions require local atom data and affect local output only;
104 - non-local interactions require both local and non-local atom data and
105 affect both local- and non-local output. */
107 eintLocal = 0, eintNonlocal = 1
110 #define LOCAL_I(x) ((x) == eintLocal)
111 #define NONLOCAL_I(x) ((x) == eintNonlocal)
114 enbvClearFNo, enbvClearFYes
118 nbnxn_pairlist_set_t nbl_lists; /* pair list(s) */
119 nbnxn_atomdata_t *nbat; /* atom data */
120 int kernel_type; /* non-bonded kernel - see enum above */
121 int ewald_excl; /* Ewald exclusion - see enum above */
122 } nonbonded_verlet_group_t;
124 /* non-bonded data structure with Verlet-type cut-off */
126 nbnxn_search_t nbs; /* n vs n atom pair searching data */
127 int ngrp; /* number of interaction groups */
128 nonbonded_verlet_group_t grp[2]; /* local and non-local interaction group */
130 gmx_bool bUseGPU; /* TRUE when GPU acceleration is used */
131 nbnxn_cuda_ptr_t cu_nbv; /* pointer to CUDA nb verlet data */
132 int min_ci_balanced; /* pair list balancing parameter
133 used for the 8x8x8 CUDA kernels */
134 } nonbonded_verlet_t;
140 #endif /* NB_VERLET_H */