2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2014,2015,2016,2017,2018,2019, 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
37 * \brief This file contains declarations of high-level functions used
38 * by mdrun to compute energies and forces for listed interactions.
40 * Clients of libgromacs that want to evaluate listed interactions
41 * should call functions declared here.
43 * \author Mark Abraham <mark.j.abraham@gmail.com>
46 * \ingroup module_listed_forces
48 #ifndef GMX_LISTED_FORCES_GPUBONDED_H
49 #define GMX_LISTED_FORCES_GPUBONDED_H
51 #include "gromacs/math/vectypes.h"
52 #include "gromacs/topology/idef.h"
53 #include "gromacs/utility/arrayref.h"
54 #include "gromacs/utility/classhelpers.h"
56 struct gmx_enerdata_t;
57 struct gmx_ffparams_t;
70 /*! \brief The number on bonded function types supported on GPUs */
71 static constexpr int numFTypesOnGpu = 8;
73 /*! \brief List of all bonded function types supported on GPUs
75 * \note This list should be in sync with the actual GPU code.
76 * \note Perturbed interactions are not supported on GPUs.
77 * \note The function types in the list are ordered on increasing value.
78 * \note Currently bonded are only supported with CUDA, not with OpenCL.
80 constexpr std::array<int, numFTypesOnGpu> fTypesOnGpu = { F_BONDS, F_ANGLES, F_UREY_BRADLEY,
81 F_PDIHS, F_RBDIHS, F_IDIHS,
84 /*! \brief Checks whether the GROMACS build allows to compute bonded interactions on a GPU.
86 * \param[out] error If non-null, the diagnostic message when bondeds cannot run on a GPU.
88 * \returns true when this build can run bonded interactions on a GPU, false otherwise.
90 * \throws std::bad_alloc when out of memory.
92 bool buildSupportsGpuBondeds(std::string* error);
94 /*! \brief Checks whether the input system allows to compute bonded interactions on a GPU.
96 * \param[in] ir Input system.
97 * \param[in] mtop Complete system topology to search for supported interactions.
98 * \param[out] error If non-null, the error message if the input is not supported on GPU.
100 * \returns true if PME can run on GPU with this input, false otherwise.
102 bool inputSupportsGpuBondeds(const t_inputrec& ir, const gmx_mtop_t& mtop, std::string* error);
107 //! Construct the manager with constant data and the stream to use.
108 GpuBonded(const gmx_ffparams_t& ffparams, void* streamPtr, gmx_wallcycle* wcycle);
112 /*! \brief Update lists of interactions from idef suitable for the GPU,
113 * using the data structures prepared for PP work.
115 * Intended to be called after each neighbour search
116 * stage. Copies the bonded interactions assigned to the GPU
117 * to device data structures, and updates device buffers that
118 * may have been updated after search. */
119 void updateInteractionListsAndDeviceBuffers(ArrayRef<const int> nbnxnAtomOrder,
124 /*! \brief Returns whether there are bonded interactions
125 * assigned to the GPU */
126 bool haveInteractions() const;
127 /*! \brief Launches bonded kernel on a GPU */
128 void launchKernel(const t_forcerec* fr, const gmx::StepWorkload& stepWork, const matrix box);
129 /*! \brief Launches the transfer of computed bonded energies. */
130 void launchEnergyTransfer();
131 /*! \brief Waits on the energy transfer, and accumulates bonded energies to \c enerd. */
132 void waitAccumulateEnergyTerms(gmx_enerdata_t* enerd);
133 /*! \brief Clears the device side energy buffer */
134 void clearEnergies();
138 PrivateImplPointer<Impl> impl_;