2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, 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 #ifndef NBNXN_CUDA_DATA_MGMT_H
37 #define NBNXN_CUDA_DATA_MGMT_H
39 #include "gromacs/legacyheaders/types/simple.h"
40 #include "gromacs/legacyheaders/types/interaction_const.h"
41 #include "gromacs/legacyheaders/types/nbnxn_cuda_types_ext.h"
42 #include "gromacs/legacyheaders/types/hw_info.h"
48 #define FUNC_QUALIFIER
51 #define FUNC_QUALIFIER static
58 struct nonbonded_verlet_group_t;
59 struct nbnxn_pairlist_t;
60 struct nbnxn_atomdata_t;
62 /** Initializes the data structures related to CUDA nonbonded calculations. */
64 void nbnxn_cuda_init(FILE gmx_unused *fplog,
65 nbnxn_cuda_ptr_t gmx_unused *p_cu_nb,
66 const gmx_gpu_info_t gmx_unused *gpu_info,
67 const gmx_gpu_opt_t gmx_unused *gpu_opt,
68 int gmx_unused my_gpu_index,
69 /* true of both local and non-local are don on GPU */
70 gmx_bool gmx_unused bLocalAndNonlocal) FUNC_TERM
72 /** Initializes simulation constant data. */
74 void nbnxn_cuda_init_const(nbnxn_cuda_ptr_t gmx_unused cu_nb,
75 const interaction_const_t gmx_unused *ic,
76 const struct nonbonded_verlet_group_t gmx_unused *nbv_group) FUNC_TERM
78 /** Initializes pair-list data for GPU, called at every pair search step. */
80 void nbnxn_cuda_init_pairlist(nbnxn_cuda_ptr_t gmx_unused cu_nb,
81 const struct nbnxn_pairlist_t gmx_unused *h_nblist,
82 int gmx_unused iloc) FUNC_TERM
84 /** Initializes atom-data on the GPU, called at every pair search step. */
86 void nbnxn_cuda_init_atomdata(const nbnxn_cuda_ptr_t gmx_unused cu_nb,
87 const struct nbnxn_atomdata_t gmx_unused *atomdata) FUNC_TERM
89 /*! \brief Update parameters during PP-PME load balancing. */
91 void nbnxn_cuda_pme_loadbal_update_param(const struct nonbonded_verlet_t gmx_unused *nbv,
92 const interaction_const_t gmx_unused *ic) FUNC_TERM
94 /** Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). */
96 void nbnxn_cuda_upload_shiftvec(nbnxn_cuda_ptr_t gmx_unused cu_nb,
97 const struct nbnxn_atomdata_t gmx_unused *nbatom) FUNC_TERM
99 /** Clears GPU outputs: nonbonded force, shift force and energy. */
101 void nbnxn_cuda_clear_outputs(nbnxn_cuda_ptr_t gmx_unused cu_nb,
102 int gmx_unused flags) FUNC_TERM
104 /** Frees all GPU resources used for the nonbonded calculations. */
106 void nbnxn_cuda_free(nbnxn_cuda_ptr_t gmx_unused cu_nb) FUNC_TERM
108 /** Returns the GPU timings structure or NULL if GPU is not used or timing is off. */
110 wallclock_gpu_t * nbnxn_cuda_get_timings(nbnxn_cuda_ptr_t gmx_unused cu_nb)
119 /** Resets nonbonded GPU timings. */
121 void nbnxn_cuda_reset_timings(struct nonbonded_verlet_t gmx_unused *nbv) FUNC_TERM
123 /** Calculates the minimum size of proximity lists to improve SM load balance
124 * with CUDA non-bonded kernels. */
126 int nbnxn_cuda_min_ci_balanced(nbnxn_cuda_ptr_t gmx_unused cu_nb)
135 /** Returns if analytical Ewald CUDA kernels are used. */
137 gmx_bool nbnxn_cuda_is_kernel_ewald_analytical(const nbnxn_cuda_ptr_t gmx_unused cu_nb)
151 #undef FUNC_QUALIFIER
153 #endif /* NBNXN_CUDA_DATA_MGMT_H */