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36 * \brief Declares GPU implementation class for CUDA bonded
39 * This header file is needed to include from both the device-side
40 * kernels file, and the host-side management code.
42 * \author Berk Hess <hess@kth.se>
43 * \author Szilárd Páll <pall.szilard@gmail.com>
44 * \author Mark Abraham <mark.j.abraham@gmail.com>
46 * \ingroup module_listed_forces
48 #ifndef GMX_LISTED_FORCES_GPUBONDED_IMPL_H
49 #define GMX_LISTED_FORCES_GPUBONDED_IMPL_H
51 #include "gromacs/gpu_utils/gpu_vec.cuh"
52 #include "gromacs/gpu_utils/gputraits.cuh"
53 #include "gromacs/gpu_utils/hostallocator.h"
54 #include "gromacs/listed_forces/gpubonded.h"
55 #include "gromacs/topology/idef.h"
57 struct gmx_ffparams_t;
63 /*! \internal \brief Version of InteractionList that supports pinning */
64 struct HostInteractionList
66 /*! \brief Returns the total number of elements in iatoms */
72 //! List of interactions, see \c HostInteractionLists
73 HostVector<int> iatoms = {{}, gmx::HostAllocationPolicy(gmx::PinningPolicy::PinnedIfSupported)};
76 /*! \internal \brief Implements GPU bondeds */
81 Impl(const gmx_ffparams_t &ffparams,
83 /*! \brief Destructor, non-default needed for freeing
84 * device-side buffers */
86 /*! \brief Update lists of interactions from idef suitable for the GPU,
87 * using the data structures prepared for PP work.
89 * Intended to be called after each neighbour search
90 * stage. Copies the bonded interactions assigned to the GPU
91 * to device data structures, and updates device buffers that
92 * may have been updated after search. */
93 void updateInteractionListsAndDeviceBuffers(ArrayRef<const int> nbnxnAtomOrder,
99 /*! \brief Launches bonded kernels on a GPU */
100 template <bool calcVir, bool calcEner>
102 launchKernels(const t_forcerec *fr,
104 /*! \brief Returns whether there are bonded interactions
105 * assigned to the GPU */
106 bool haveInteractions() const;
107 /*! \brief Launches the transfer of computed bonded energies. */
108 void launchEnergyTransfer();
109 /*! \brief Waits on the energy transfer, and accumulates bonded energies to \c enerd. */
110 void accumulateEnergyTerms(gmx_enerdata_t *enerd);
111 /*! \brief Clears the device side energy buffer */
112 void clearEnergies();
114 /*! \brief The interaction lists
116 * \todo This is potentially several pinned allocations, which
117 * could contribute to exhausting such pages. */
118 std::array<HostInteractionList, F_NRE> iLists;
119 //! Tells whether there are any interaction in iLists.
120 bool haveInteractions_;
121 //! Interaction lists on the device.
122 t_ilist iListsDevice[F_NRE];
124 //! Bonded parameters for device-side use.
125 t_iparams *forceparamsDevice = nullptr;
126 //! Position-charge vector on the device.
127 const float4 *xqDevice = nullptr;
128 //! Force vector on the device.
129 fvec *forceDevice = nullptr;
130 //! Shift force vector on the device.
131 fvec *fshiftDevice = nullptr;
132 //! \brief Host-side virial buffer
133 HostVector <float> vtot = {{}, gmx::HostAllocationPolicy(gmx::PinningPolicy::PinnedIfSupported)};
134 //! \brief Device-side total virial
135 float *vtotDevice = nullptr;
137 //! \brief Bonded GPU stream, not owned by this module
138 CommandStream stream;