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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/device_context.h"
52 #include "gromacs/gpu_utils/gputraits.cuh"
53 #include "gromacs/gpu_utils/hostallocator.h"
54 #include "gromacs/listed_forces/gpubonded.h"
55 #include "gromacs/pbcutil/pbc_aiuc.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 */
67 int size() const { return iatoms.size(); }
69 //! List of interactions, see \c HostInteractionLists
70 HostVector<int> iatoms = { {}, gmx::HostAllocationPolicy(gmx::PinningPolicy::PinnedIfSupported) };
73 /* \brief Bonded parameters and GPU pointers
75 * This is used to accumulate all the parameters and pointers so they can be passed
76 * to the GPU as a single structure.
79 struct BondedCudaKernelParameters
81 //! Periodic boundary data
84 float electrostaticsScaleFactor;
85 //! The bonded types on GPU
86 int fTypesOnGpu[numFTypesOnGpu];
87 //! The number of interaction atom (iatom) elements for every function type
88 int numFTypeIAtoms[numFTypesOnGpu];
89 //! The number of bonds for every function type
90 int numFTypeBonds[numFTypesOnGpu];
91 //! The start index in the range of each interaction type
92 int fTypeRangeStart[numFTypesOnGpu];
93 //! The end index in the range of each interaction type
94 int fTypeRangeEnd[numFTypesOnGpu];
96 //! Force parameters (on GPU)
97 t_iparams* d_forceParams;
98 //! Coordinates before the timestep (on GPU)
100 //! Forces on atoms (on GPU)
102 //! Force shifts on atoms (on GPU)
104 //! Total Energy (on GPU)
106 //! Interaction list atoms (on GPU)
107 t_iatom* d_iatoms[numFTypesOnGpu];
109 BondedCudaKernelParameters()
111 matrix boxDummy = { { 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 } };
113 setPbcAiuc(0, boxDummy, &pbcAiuc);
115 electrostaticsScaleFactor = 1.0;
116 d_forceParams = nullptr;
124 /*! \internal \brief Implements GPU bondeds */
125 class GpuBonded::Impl
129 Impl(const gmx_ffparams_t& ffparams,
130 float electrostaticsScaleFactor,
131 const DeviceContext& deviceContext,
132 const DeviceStream& deviceStream,
133 gmx_wallcycle* wcycle);
134 /*! \brief Destructor, non-default needed for freeing
135 * device-side buffers */
137 /*! \brief Update lists of interactions from idef suitable for the GPU,
138 * using the data structures prepared for PP work.
140 * Intended to be called after each neighbour search
141 * stage. Copies the bonded interactions assigned to the GPU
142 * to device data structures, and updates device buffers that
143 * may have been updated after search. */
144 void updateInteractionListsAndDeviceBuffers(ArrayRef<const int> nbnxnAtomOrder,
145 const InteractionDefinitions& idef,
147 DeviceBuffer<RVec> forceDevice,
148 DeviceBuffer<RVec> fshiftDevice);
152 * Converts PBC data from t_pbc into the PbcAiuc format and stores the latter.
154 * \param[in] pbcType The type of the periodic boundary.
155 * \param[in] box The periodic boundary box matrix.
156 * \param[in] canMoleculeSpanPbc Whether one molecule can have atoms in different PBC cells.
158 void setPbc(PbcType pbcType, const matrix box, bool canMoleculeSpanPbc);
160 /*! \brief Launches bonded kernel on a GPU */
161 template<bool calcVir, bool calcEner>
163 /*! \brief Returns whether there are bonded interactions
164 * assigned to the GPU */
165 bool haveInteractions() const;
166 /*! \brief Launches the transfer of computed bonded energies. */
167 void launchEnergyTransfer();
168 /*! \brief Waits on the energy transfer, and accumulates bonded energies to \c enerd. */
169 void waitAccumulateEnergyTerms(gmx_enerdata_t* enerd);
170 /*! \brief Clears the device side energy buffer */
171 void clearEnergies();
174 /*! \brief The interaction lists
176 * \todo This is potentially several pinned allocations, which
177 * could contribute to exhausting such pages. */
178 std::array<HostInteractionList, F_NRE> iLists_;
180 //! Tells whether there are any interaction in iLists.
181 bool haveInteractions_;
182 //! Interaction lists on the device.
183 t_ilist d_iLists_[F_NRE] = {};
184 //! Bonded parameters for device-side use.
185 t_iparams* d_forceParams_ = nullptr;
186 //! Position-charge vector on the device.
187 const float4* d_xq_ = nullptr;
188 //! Force vector on the device.
189 float3* d_f_ = nullptr;
190 //! Shift force vector on the device.
191 float3* d_fShift_ = nullptr;
192 //! \brief Host-side virial buffer
193 HostVector<float> vTot_ = { {}, gmx::HostAllocationPolicy(gmx::PinningPolicy::PinnedIfSupported) };
194 //! \brief Device-side total virial
195 float* d_vTot_ = nullptr;
197 //! GPU context object
198 const DeviceContext& deviceContext_;
199 //! \brief Bonded GPU stream, not owned by this module
200 const DeviceStream& deviceStream_;
202 //! Parameters and pointers, passed to the CUDA kernel
203 BondedCudaKernelParameters kernelParams_;
205 //! GPU kernel launch configuration
206 KernelLaunchConfig kernelLaunchConfig_;
208 //! \brief Pointer to wallcycle structure.
209 gmx_wallcycle* wcycle_;