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37 * \brief Declaration of low-level functions and fields of GPU state propagator object.
39 * \author Artem Zhmurov <zhmurov@gmail.com>
41 * \ingroup module_mdtypes
43 #ifndef GMX_MDTYPES_STATE_PROPAGATOR_DATA_GPU_IMPL_H
44 #define GMX_MDTYPES_STATE_PROPAGATOR_DATA_GPU_IMPL_H
48 #include "gromacs/gpu_utils/devicebuffer.h"
49 #include "gromacs/math/vectypes.h"
50 #include "gromacs/mdtypes/state_propagator_data_gpu.h"
51 #include "gromacs/utility/classhelpers.h"
56 class StatePropagatorDataGpu::Impl
63 /*! \brief Constructor
65 * The buffers are reallocated only at the reinit call, the padding is
66 * used there for the coordinates buffer. It is needed for PME and added at
67 * the end of the buffer. It is assumed that if the rank has PME duties on the
68 * GPU, all coordinates are copied to the GPU and hence, for this rank, the
69 * coordinates buffer is not split into local and non-local ranges. For other
70 * ranks, the padding size is zero. This works because only one rank ever does
71 * PME work on the GPU, and if that rank also does PP work that is the only
72 * rank. So all coordinates are always transferred.
74 * \note \p commandStream and \p deviceContext are allowed to be nullptr if
75 * StatePropagatorDataGpu is not used in the OpenCL run (e.g. if PME
76 * does not run on the GPU).
78 * \todo A CommandStream is now visible in the CPU parts of the code so we
79 * can stop passing a void*.
80 * \todo A DeviceContext object is visible in CPU parts of the code so we
81 * can stop passing a void*.
83 * \param[in] pmeStream Device PME stream, nullptr allowed.
84 * \param[in] localStream Device NBNXM local stream, nullptr allowed.
85 * \param[in] nonLocalStream Device NBNXM non-local stream, nullptr allowed.
86 * \param[in] deviceContext Device context, nullptr allowed.
87 * \param[in] transferKind H2D/D2H transfer call behavior (synchronous or not).
88 * \param[in] paddingSize Padding size for coordinates buffer.
90 Impl(const void *pmeStream,
91 const void *localStream,
92 const void *nonLocalStream,
93 const void *deviceContext,
94 GpuApiCallBehavior transferKind,
100 /*! \brief Set the ranges for local and non-local atoms and reallocates buffers.
102 * The coordinates buffer is reallocated with the padding added at the end. The
103 * size of padding is set by the constructor.
105 * \note The PME requires clearing of the padding, which is done in the pmeStream_.
106 * Hence the pmeStream_ should be created in the gpuContext_.
108 * \param[in] numAtomsLocal Number of atoms in local domain.
109 * \param[in] numAtomsAll Total number of atoms to handle.
111 void reinit(int numAtomsLocal, int numAtomsAll);
113 /*! \brief Returns the range of atoms to be copied based on the copy type (all, local or non-local).
115 * \todo There are at least three versions of the function with this functionality in the code:
116 * this one and two more in NBNXM. These should be unified in a shape of a general function
119 * \param[in] atomLocality If all, local or non-local ranges are needed.
121 * \returns Tuple, containing the index of the first atom in the range and the total number of atoms in the range.
123 std::tuple<int, int> getAtomRangesFromAtomLocality(AtomLocality atomLocality);
126 /*! \brief Get the positions buffer on the GPU.
128 * \returns GPU positions buffer.
130 DeviceBuffer<float> getCoordinates();
132 /*! \brief Copy positions to the GPU memory.
134 * \param[in] h_x Positions in the host memory.
135 * \param[in] atomLocality Locality of the particles to copy.
137 void copyCoordinatesToGpu(gmx::ArrayRef<const gmx::RVec> h_x,
138 AtomLocality atomLocality);
140 /*! \brief Copy positions from the GPU memory.
142 * \param[in] h_x Positions buffer in the host memory.
143 * \param[in] atomLocality Locality of the particles to copy.
145 void copyCoordinatesFromGpu(gmx::ArrayRef<gmx::RVec> h_x,
146 AtomLocality atomLocality);
149 /*! \brief Get the velocities buffer on the GPU.
151 * \returns GPU velocities buffer.
153 DeviceBuffer<float> getVelocities();
155 /*! \brief Copy velocities to the GPU memory.
157 * \param[in] h_v Velocities in the host memory.
158 * \param[in] atomLocality Locality of the particles to copy.
160 void copyVelocitiesToGpu(gmx::ArrayRef<const gmx::RVec> h_v,
161 AtomLocality atomLocality);
163 /*! \brief Copy velocities from the GPU memory.
165 * \param[in] h_v Velocities buffer in the host memory.
166 * \param[in] atomLocality Locality of the particles to copy.
168 void copyVelocitiesFromGpu(gmx::ArrayRef<gmx::RVec> h_v,
169 AtomLocality atomLocality);
172 /*! \brief Get the force buffer on the GPU.
174 * \returns GPU force buffer.
176 DeviceBuffer<float> getForces();
178 /*! \brief Copy forces to the GPU memory.
180 * \param[in] h_f Forces in the host memory.
181 * \param[in] atomLocality Locality of the particles to copy.
183 void copyForcesToGpu(gmx::ArrayRef<const gmx::RVec> h_f,
184 AtomLocality atomLocality);
186 /*! \brief Copy forces from the GPU memory.
188 * \param[in] h_f Forces buffer in the host memory.
189 * \param[in] atomLocality Locality of the particles to copy.
191 void copyForcesFromGpu(gmx::ArrayRef<gmx::RVec> h_f,
192 AtomLocality atomLocality);
194 /*! \brief Getter for the update stream.
196 * \todo This is temporary here, until the management of this stream is taken over.
198 * \returns The device command stream to use in update-constraints.
200 void* getUpdateStream();
202 /*! \brief Getter for the number of local atoms.
204 * \returns The number of local atoms.
208 /*! \brief Getter for the total number of atoms.
210 * \returns The total number of atoms.
217 CommandStream pmeStream_ = nullptr;
218 //! GPU NBNXM local stream.
219 CommandStream localStream_ = nullptr;
220 //! GPU NBNXM non-local stream
221 CommandStream nonLocalStream_ = nullptr;
222 //! GPU Update-constreaints stream.
223 CommandStream updateStream_ = nullptr;
224 /*! \brief GPU context (for OpenCL builds)
225 * \todo Make a Context class usable in CPU code
227 DeviceContext deviceContext_ = nullptr;
228 //! Default GPU calls behavior
229 GpuApiCallBehavior transferKind_ = GpuApiCallBehavior::Async;
230 //! Padding size for the coordinates buffer
231 int paddingSize_ = 0;
233 //! Number of local atoms
234 int numAtomsLocal_ = -1;
235 //! Total number of atoms
236 int numAtomsAll_ = -1;
238 //! Device positions buffer
239 DeviceBuffer<float> d_x_;
240 //! Number of particles saved in the positions buffer
242 //! Allocation size for the positions buffer
243 int d_xCapacity_ = -1;
245 //! Device velocities buffer
246 DeviceBuffer<float> d_v_;
247 //! Number of particles saved in the velocities buffer
249 //! Allocation size for the velocities buffer
250 int d_vCapacity_ = -1;
252 //! Device force buffer
253 DeviceBuffer<float> d_f_;
254 //! Number of particles saved in the force buffer
256 //! Allocation size for the force buffer
257 int d_fCapacity_ = -1;
259 /*! \brief Performs the copy of data from host to device buffer.
261 * \todo Template on locality.
263 * \param[out] d_data Device-side buffer.
264 * \param[in] h_data Host-side buffer.
265 * \param[in] dataSize Device-side data allocation size.
266 * \param[in] atomLocality If all, local or non-local ranges should be copied.
267 * \param[in] commandStream GPU stream to execute copy in.
269 void copyToDevice(DeviceBuffer<float> d_data,
270 const gmx::ArrayRef<const gmx::RVec> h_data,
272 AtomLocality atomLocality,
273 CommandStream commandStream);
275 /*! \brief Performs the copy of data from device to host buffer.
277 * \param[out] h_data Host-side buffer.
278 * \param[in] d_data Device-side buffer.
279 * \param[in] dataSize Device-side data allocation size.
280 * \param[in] atomLocality If all, local or non-local ranges should be copied.
281 * \param[in] commandStream GPU stream to execute copy in.
283 void copyFromDevice(gmx::ArrayRef<gmx::RVec> h_data,
284 DeviceBuffer<float> d_data,
286 AtomLocality atomLocality,
287 CommandStream commandStream);
292 #endif // GMX_MDTYPES_STATE_PROPAGATOR_DATA_GPU_IMPL_H