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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"
59 struct gmx_enerdata_t;
60 struct gmx_ffparams_t;
72 /*! \brief The number on bonded function types supported on GPUs */
73 static constexpr int numFTypesOnGpu = 8;
75 /*! \brief List of all bonded function types supported on GPUs
77 * \note This list should be in sync with the actual GPU code.
78 * \note Perturbed interactions are not supported on GPUs.
79 * \note The function types in the list are ordered on increasing value.
80 * \note Currently bonded are only supported with CUDA, not with OpenCL.
82 constexpr std::array<int, numFTypesOnGpu> fTypesOnGpu = { F_BONDS, F_ANGLES, F_UREY_BRADLEY,
83 F_PDIHS, F_RBDIHS, F_IDIHS,
86 /*! \brief Checks whether the GROMACS build allows to compute bonded interactions on a GPU.
88 * \param[out] error If non-null, the diagnostic message when bondeds cannot run on a GPU.
90 * \returns true when this build can run bonded interactions on a GPU, false otherwise.
92 * \throws std::bad_alloc when out of memory.
94 bool buildSupportsGpuBondeds(std::string* error);
96 /*! \brief Checks whether the input system allows to compute bonded interactions on a GPU.
98 * \param[in] ir Input system.
99 * \param[in] mtop Complete system topology to search for supported interactions.
100 * \param[out] error If non-null, the error message if the input is not supported on GPU.
102 * \returns true if PME can run on GPU with this input, false otherwise.
104 bool inputSupportsGpuBondeds(const t_inputrec& ir, const gmx_mtop_t& mtop, std::string* error);
109 //! Construct the manager with constant data and the stream to use.
110 GpuBonded(const gmx_ffparams_t& ffparams,
111 const DeviceContext& deviceContext,
113 gmx_wallcycle* wcycle);
117 /*! \brief Update lists of interactions from idef suitable for the GPU,
118 * using the data structures prepared for PP work.
120 * Intended to be called after each neighbour search
121 * stage. Copies the bonded interactions assigned to the GPU
122 * to device data structures, and updates device buffers that
123 * may have been updated after search. */
124 void updateInteractionListsAndDeviceBuffers(ArrayRef<const int> nbnxnAtomOrder,
125 const InteractionDefinitions& idef,
127 DeviceBuffer<RVec> forceDevice,
128 DeviceBuffer<RVec> fshiftDevice);
130 /*! \brief Returns whether there are bonded interactions
131 * assigned to the GPU */
132 bool haveInteractions() const;
133 /*! \brief Launches bonded kernel on a GPU */
134 void launchKernel(const t_forcerec* fr, const gmx::StepWorkload& stepWork, const matrix box);
135 /*! \brief Launches the transfer of computed bonded energies. */
136 void launchEnergyTransfer();
137 /*! \brief Waits on the energy transfer, and accumulates bonded energies to \c enerd. */
138 void waitAccumulateEnergyTerms(gmx_enerdata_t* enerd);
139 /*! \brief Clears the device side energy buffer */
140 void clearEnergies();
144 PrivateImplPointer<Impl> impl_;