2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2014,2015,2016,2017,2018 by the GROMACS development team.
5 * Copyright (c) 2019,2020, by the GROMACS development team, led by
6 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
7 * and including many others, as listed in the AUTHORS file in the
8 * top-level source directory and at http://www.gromacs.org.
10 * GROMACS is free software; you can redistribute it and/or
11 * modify it under the terms of the GNU Lesser General Public License
12 * as published by the Free Software Foundation; either version 2.1
13 * of the License, or (at your option) any later version.
15 * GROMACS is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
18 * Lesser General Public License for more details.
20 * You should have received a copy of the GNU Lesser General Public
21 * License along with GROMACS; if not, see
22 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
23 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
25 * If you want to redistribute modifications to GROMACS, please
26 * consider that scientific software is very special. Version
27 * control is crucial - bugs must be traceable. We will be happy to
28 * consider code for inclusion in the official distribution, but
29 * derived work must not be called official GROMACS. Details are found
30 * in the README & COPYING files - if they are missing, get the
31 * official version at http://www.gromacs.org.
33 * To help us fund GROMACS development, we humbly ask that you cite
34 * the research papers on the package. Check out http://www.gromacs.org.
36 /*! \libinternal \file
38 * \brief This file contains declarations of high-level functions used
39 * by mdrun to compute energies and forces for listed interactions.
41 * Clients of libgromacs that want to evaluate listed interactions
42 * should call functions declared here.
44 * \author Mark Abraham <mark.j.abraham@gmail.com>
47 * \ingroup module_listed_forces
49 #ifndef GMX_LISTED_FORCES_GPUBONDED_H
50 #define GMX_LISTED_FORCES_GPUBONDED_H
52 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
53 #include "gromacs/math/vectypes.h"
54 #include "gromacs/topology/idef.h"
55 #include "gromacs/utility/arrayref.h"
56 #include "gromacs/utility/classhelpers.h"
58 struct gmx_enerdata_t;
59 struct gmx_ffparams_t;
71 /*! \brief The number on bonded function types supported on GPUs */
72 static constexpr int numFTypesOnGpu = 8;
74 /*! \brief List of all bonded function types supported on GPUs
76 * \note This list should be in sync with the actual GPU code.
77 * \note Perturbed interactions are not supported on GPUs.
78 * \note The function types in the list are ordered on increasing value.
79 * \note Currently bonded are only supported with CUDA, not with OpenCL.
81 constexpr std::array<int, numFTypesOnGpu> fTypesOnGpu = { F_BONDS, F_ANGLES, F_UREY_BRADLEY,
82 F_PDIHS, F_RBDIHS, F_IDIHS,
85 /*! \brief Checks whether the GROMACS build allows to compute bonded interactions on a GPU.
87 * \param[out] error If non-null, the diagnostic message when bondeds cannot run on a GPU.
89 * \returns true when this build can run bonded interactions on a GPU, false otherwise.
91 * \throws std::bad_alloc when out of memory.
93 bool buildSupportsGpuBondeds(std::string* error);
95 /*! \brief Checks whether the input system allows to compute bonded interactions on a GPU.
97 * \param[in] ir Input system.
98 * \param[in] mtop Complete system topology to search for supported interactions.
99 * \param[out] error If non-null, the error message if the input is not supported on GPU.
101 * \returns true if PME can run on GPU with this input, false otherwise.
103 bool inputSupportsGpuBondeds(const t_inputrec& ir, const gmx_mtop_t& mtop, std::string* error);
108 //! Construct the manager with constant data and the stream to use.
109 GpuBonded(const gmx_ffparams_t& ffparams, void* streamPtr, gmx_wallcycle* wcycle);
113 /*! \brief Update lists of interactions from idef suitable for the GPU,
114 * using the data structures prepared for PP work.
116 * Intended to be called after each neighbour search
117 * stage. Copies the bonded interactions assigned to the GPU
118 * to device data structures, and updates device buffers that
119 * may have been updated after search. */
120 void updateInteractionListsAndDeviceBuffers(ArrayRef<const int> nbnxnAtomOrder,
121 const InteractionDefinitions& idef,
123 DeviceBuffer<RVec> forceDevice,
124 DeviceBuffer<RVec> fshiftDevice);
126 /*! \brief Returns whether there are bonded interactions
127 * assigned to the GPU */
128 bool haveInteractions() const;
129 /*! \brief Launches bonded kernel on a GPU */
130 void launchKernel(const t_forcerec* fr, const gmx::StepWorkload& stepWork, const matrix box);
131 /*! \brief Launches the transfer of computed bonded energies. */
132 void launchEnergyTransfer();
133 /*! \brief Waits on the energy transfer, and accumulates bonded energies to \c enerd. */
134 void waitAccumulateEnergyTerms(gmx_enerdata_t* enerd);
135 /*! \brief Clears the device side energy buffer */
136 void clearEnergies();
140 PrivateImplPointer<Impl> impl_;