2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 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.
35 /*! \libinternal \file
36 * \brief Declare interface for GPU data transfer for NBNXN module
38 * \author Mark Abraham <mark.j.abraham@gmail.com>
39 * \ingroup module_mdlib
43 #ifndef NBNXN_GPU_DATA_MGMT_H
44 #define NBNXN_GPU_DATA_MGMT_H
46 #include "gromacs/gpu_utils/gpu_macros.h"
47 #include "gromacs/mdlib/nbnxn_gpu_types.h"
48 #include "gromacs/mdtypes/interaction_const.h"
50 struct nonbonded_verlet_group_t;
51 struct NbnxnPairlistGpu;
52 struct nbnxn_atomdata_t;
53 struct NbnxnListParameters;
54 struct gmx_wallclock_gpu_nbnxn_t;
55 struct gmx_gpu_info_t;
56 struct gmx_device_info_t;
58 /** Initializes the data structures related to GPU nonbonded calculations. */
60 void nbnxn_gpu_init(gmx_nbnxn_gpu_t gmx_unused **p_nb,
61 const gmx_device_info_t gmx_unused *deviceInfo,
62 const interaction_const_t gmx_unused *ic,
63 const NbnxnListParameters gmx_unused *listParams,
64 const nbnxn_atomdata_t gmx_unused *nbat,
66 /* true if both local and non-local are done on GPU */
67 gmx_bool gmx_unused bLocalAndNonlocal) GPU_FUNC_TERM
69 /** Initializes pair-list data for GPU, called at every pair search step. */
71 void nbnxn_gpu_init_pairlist(gmx_nbnxn_gpu_t gmx_unused *nb,
72 const struct NbnxnPairlistGpu gmx_unused *h_nblist,
73 int gmx_unused iloc) GPU_FUNC_TERM
75 /** Initializes atom-data on the GPU, called at every pair search step. */
77 void nbnxn_gpu_init_atomdata(gmx_nbnxn_gpu_t gmx_unused *nb,
78 const nbnxn_atomdata_t gmx_unused *nbat) GPU_FUNC_TERM
80 /*! \brief Re-generate the GPU Ewald force table, resets rlist, and update the
81 * electrostatic type switching to twin cut-off (or back) if needed.
84 void nbnxn_gpu_pme_loadbal_update_param(const struct nonbonded_verlet_t gmx_unused *nbv,
85 const interaction_const_t gmx_unused *ic,
86 const NbnxnListParameters gmx_unused *listParams) GPU_FUNC_TERM
88 /** Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). */
90 void nbnxn_gpu_upload_shiftvec(gmx_nbnxn_gpu_t gmx_unused *nb,
91 const nbnxn_atomdata_t gmx_unused *nbatom) GPU_FUNC_TERM
93 /** Clears GPU outputs: nonbonded force, shift force and energy. */
95 void nbnxn_gpu_clear_outputs(gmx_nbnxn_gpu_t gmx_unused *nb,
96 int gmx_unused flags) GPU_FUNC_TERM
98 /** Frees all GPU resources used for the nonbonded calculations. */
100 void nbnxn_gpu_free(gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM
102 /** Returns the GPU timings structure or NULL if GPU is not used or timing is off. */
104 struct gmx_wallclock_gpu_nbnxn_t *nbnxn_gpu_get_timings(gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM_WITH_RETURN(nullptr)
106 /** Resets nonbonded GPU timings. */
108 void nbnxn_gpu_reset_timings(struct nonbonded_verlet_t gmx_unused *nbv) GPU_FUNC_TERM
110 /** Calculates the minimum size of proximity lists to improve SM load balance
111 * with GPU non-bonded kernels. */
113 int nbnxn_gpu_min_ci_balanced(gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM_WITH_RETURN(-1)
115 /** Returns if analytical Ewald GPU kernels are used. */
117 gmx_bool nbnxn_gpu_is_kernel_ewald_analytical(const gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM_WITH_RETURN(FALSE)
119 /** Returns an opaque pointer to the GPU command stream
123 void *nbnxn_gpu_get_command_stream(gmx_nbnxn_gpu_t gmx_unused *nb,
124 int gmx_unused iloc) CUDA_FUNC_TERM_WITH_RETURN(nullptr)
126 /** Returns an opaque pointer to the GPU coordinate+charge array
130 void *nbnxn_gpu_get_xq(gmx_nbnxn_gpu_t gmx_unused *nb) CUDA_FUNC_TERM_WITH_RETURN(nullptr)
132 /** Returns an opaque pointer to the GPU force array
136 void *nbnxn_gpu_get_f(gmx_nbnxn_gpu_t gmx_unused *nb) CUDA_FUNC_TERM_WITH_RETURN(nullptr)
138 /** Returns an opaque pointer to the GPU shift force array
142 rvec *nbnxn_gpu_get_fshift(gmx_nbnxn_gpu_t gmx_unused *nb) CUDA_FUNC_TERM_WITH_RETURN(nullptr)