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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/gputraits.cuh"
52 #include "gromacs/gpu_utils/hostallocator.h"
53 #include "gromacs/listed_forces/gpubonded.h"
54 #include "gromacs/pbcutil/pbc_aiuc.h"
56 struct gmx_ffparams_t;
62 /*! \internal \brief Version of InteractionList that supports pinning */
63 struct HostInteractionList
65 /*! \brief Returns the total number of elements in iatoms */
66 int size() const { return iatoms.size(); }
68 //! List of interactions, see \c HostInteractionLists
69 HostVector<int> iatoms = { {}, gmx::HostAllocationPolicy(gmx::PinningPolicy::PinnedIfSupported) };
72 /* \brief Bonded parameters and GPU pointers
74 * This is used to accumulate all the parameters and pointers so they can be passed
75 * to the GPU as a single structure.
78 struct BondedCudaKernelParameters
80 //! Periodic boundary data
84 //! The bonded types on GPU
85 int fTypesOnGpu[numFTypesOnGpu];
86 //! The number of interaction atom (iatom) elements for every function type
87 int numFTypeIAtoms[numFTypesOnGpu];
88 //! The number of bonds for every function type
89 int numFTypeBonds[numFTypesOnGpu];
90 //! The start index in the range of each interaction type
91 int fTypeRangeStart[numFTypesOnGpu];
92 //! The end index in the range of each interaction type
93 int fTypeRangeEnd[numFTypesOnGpu];
95 //! Force parameters (on GPU)
96 t_iparams* d_forceParams;
97 //! Coordinates before the timestep (on GPU)
99 //! Forces on atoms (on GPU)
101 //! Force shifts on atoms (on GPU)
103 //! Total Energy (on GPU)
105 //! Interaction list atoms (on GPU)
106 t_iatom* d_iatoms[numFTypesOnGpu];
108 BondedCudaKernelParameters()
110 matrix boxDummy = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } };
112 setPbcAiuc(0, boxDummy, &pbcAiuc);
115 d_forceParams = nullptr;
123 /*! \internal \brief Implements GPU bondeds */
124 class GpuBonded::Impl
128 Impl(const gmx_ffparams_t& ffparams, void* streamPtr, gmx_wallcycle* wcycle);
129 /*! \brief Destructor, non-default needed for freeing
130 * device-side buffers */
132 /*! \brief Update lists of interactions from idef suitable for the GPU,
133 * using the data structures prepared for PP work.
135 * Intended to be called after each neighbour search
136 * stage. Copies the bonded interactions assigned to the GPU
137 * to device data structures, and updates device buffers that
138 * may have been updated after search. */
139 void updateInteractionListsAndDeviceBuffers(ArrayRef<const int> nbnxnAtomOrder,
140 const InteractionDefinitions& idef,
142 DeviceBuffer<RVec> forceDevice,
143 DeviceBuffer<RVec> fshiftDevice);
145 /*! \brief Launches bonded kernel on a GPU */
146 template<bool calcVir, bool calcEner>
147 void launchKernel(const t_forcerec* fr, const matrix box);
148 /*! \brief Returns whether there are bonded interactions
149 * assigned to the GPU */
150 bool haveInteractions() const;
151 /*! \brief Launches the transfer of computed bonded energies. */
152 void launchEnergyTransfer();
153 /*! \brief Waits on the energy transfer, and accumulates bonded energies to \c enerd. */
154 void waitAccumulateEnergyTerms(gmx_enerdata_t* enerd);
155 /*! \brief Clears the device side energy buffer */
156 void clearEnergies();
159 /*! \brief The interaction lists
161 * \todo This is potentially several pinned allocations, which
162 * could contribute to exhausting such pages. */
163 std::array<HostInteractionList, F_NRE> iLists_;
165 //! Tells whether there are any interaction in iLists.
166 bool haveInteractions_;
167 //! Interaction lists on the device.
168 t_ilist d_iLists_[F_NRE] = {};
169 //! Bonded parameters for device-side use.
170 t_iparams* d_forceParams_ = nullptr;
171 //! Position-charge vector on the device.
172 const float4* d_xq_ = nullptr;
173 //! Force vector on the device.
174 float3* d_f_ = nullptr;
175 //! Shift force vector on the device.
176 float3* d_fShift_ = nullptr;
177 //! \brief Host-side virial buffer
178 HostVector<float> vTot_ = { {}, gmx::HostAllocationPolicy(gmx::PinningPolicy::PinnedIfSupported) };
179 //! \brief Device-side total virial
180 float* d_vTot_ = nullptr;
182 //! \brief Bonded GPU stream, not owned by this module
183 CommandStream stream_;
185 //! Parameters and pointers, passed to the CUDA kernel
186 BondedCudaKernelParameters kernelParams_;
188 //! \brief Pointer to wallcycle structure.
189 gmx_wallcycle* wcycle_;