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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;
63 /*! \brief The number on bonded function types supported on GPUs */
64 static constexpr int nFtypesOnGpu = 8;
69 /*! \brief List of all bonded function types supported on GPUs
71 * \note This list should be in sync with the actual GPU code.
72 * \note Perturbed interactions are not supported on GPUs.
73 * \note The function types in the list are ordered on increasing value.
74 * \note Currently bonded are only supported with CUDA, not with OpenCL.
76 constexpr std::array<int, nFtypesOnGpu> ftypesOnGpu =
88 /*! \brief Checks whether the GROMACS build allows to compute bonded interactions on a GPU.
90 * \param[out] error If non-null, the diagnostic message when bondeds cannot run on a GPU.
92 * \returns true when this build can run bonded interactions on a GPU, false otherwise.
94 * \throws std::bad_alloc when out of memory.
96 bool buildSupportsGpuBondeds(std::string *error);
98 /*! \brief Checks whether the input system allows to compute bonded interactions on a GPU.
100 * \param[in] ir Input system.
101 * \param[in] mtop Complete system topology to search for supported interactions.
102 * \param[out] error If non-null, the error message if the input is not supported on GPU.
104 * \returns true if PME can run on GPU with this input, false otherwise.
106 bool inputSupportsGpuBondeds(const t_inputrec &ir,
107 const gmx_mtop_t &mtop,
113 //! Construct the manager with constant data and the stream to use.
114 GpuBonded(const gmx_ffparams_t &ffparams,
119 /*! \brief Update lists of interactions from idef suitable for the GPU,
120 * using the data structures prepared for PP work.
122 * Intended to be called after each neighbour search
123 * stage. Copies the bonded interactions assigned to the GPU
124 * to device data structures, and updates device buffers that
125 * may have been updated after search. */
126 void updateInteractionListsAndDeviceBuffers(ArrayRef<const int> nbnxnAtomOrder,
131 /*! \brief Returns whether there are bonded interactions
132 * assigned to the GPU */
133 bool haveInteractions() const;
134 /*! \brief Launches bonded kernel on a GPU */
135 void launchKernel(const t_forcerec *fr,
138 /*! \brief Launches the transfer of computed bonded energies. */
139 void launchEnergyTransfer();
140 /*! \brief Waits on the energy transfer, and accumulates bonded energies to \c enerd. */
141 void accumulateEnergyTerms(gmx_enerdata_t *enerd);
142 /*! \brief Clears the device side energy buffer */
143 void clearEnergies();
147 PrivateImplPointer<Impl> impl_;