src/gromacs/mdtypes/state_propagator_data_gpu_impl_gpu.cpp

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  35 /*! \internal \file
  36  *
  37  * \brief Definitions of interfaces for GPU state data propagator object.
  38  *
  39  * \author Artem Zhmurov <zhmurov@gmail.com>
  40  *
  41  * \ingroup module_mdtypes
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "config.h"
  46
  47 #if GMX_GPU
  48
  49 #    include "gromacs/gpu_utils/device_stream_manager.h"
  50 #    include "gromacs/gpu_utils/devicebuffer.h"
  51 #    include "gromacs/math/vectypes.h"
  52 #    include "gromacs/mdtypes/state_propagator_data_gpu.h"
  53 #    include "gromacs/timing/wallcycle.h"
  54 #    include "gromacs/utility/classhelpers.h"
  55
  56 #    include "state_propagator_data_gpu_impl.h"
  57
  58
  59 namespace gmx
  60 {
  61
  62 StatePropagatorDataGpu::Impl::Impl(const DeviceStreamManager& deviceStreamManager,
  63                                    GpuApiCallBehavior         transferKind,
  64                                    int                        allocationBlockSizeDivisor,
  65                                    gmx_wallcycle*             wcycle) :
  66     deviceContext_(deviceStreamManager.context()),
  67     transferKind_(transferKind),
  68     allocationBlockSizeDivisor_(allocationBlockSizeDivisor),
  69     wcycle_(wcycle)
  70 {
  71     static_assert(
  72             GMX_GPU,
  73             "GPU state propagator data object should only be constructed on the GPU code-paths.");
  74
  75     // We need to keep local copies for re-initialization.
  76     pmeStream_      = &deviceStreamManager.stream(DeviceStreamType::Pme);
  77     localStream_    = &deviceStreamManager.stream(DeviceStreamType::NonBondedLocal);
  78     nonLocalStream_ = &deviceStreamManager.stream(DeviceStreamType::NonBondedNonLocal);
  79     // PME stream is used in OpenCL for H2D coordinate transfer
  80     updateStream_ = &deviceStreamManager.stream(
  81             GMX_GPU_OPENCL ? DeviceStreamType::Pme : DeviceStreamType::UpdateAndConstraints);
  82
  83     // Map the atom locality to the stream that will be used for coordinates,
  84     // velocities and forces transfers. Same streams are used for H2D and D2H copies.
  85     // Note, that nullptr stream is used here to indicate that the copy is not supported.
  86     xCopyStreams_[AtomLocality::Local]    = updateStream_;
  87     xCopyStreams_[AtomLocality::NonLocal] = nonLocalStream_;
  88     xCopyStreams_[AtomLocality::All]      = updateStream_;
  89
  90     vCopyStreams_[AtomLocality::Local]    = updateStream_;
  91     vCopyStreams_[AtomLocality::NonLocal] = nullptr;
  92     vCopyStreams_[AtomLocality::All]      = updateStream_;
  93
  94     fCopyStreams_[AtomLocality::Local]    = localStream_;
  95     fCopyStreams_[AtomLocality::NonLocal] = nonLocalStream_;
  96     fCopyStreams_[AtomLocality::All]      = updateStream_;
  97 }
  98
  99 StatePropagatorDataGpu::Impl::Impl(const DeviceStream*  pmeStream,
 100                                    const DeviceContext& deviceContext,
 101                                    GpuApiCallBehavior   transferKind,
 102                                    int                  allocationBlockSizeDivisor,
 103                                    gmx_wallcycle*       wcycle) :
 104     deviceContext_(deviceContext),
 105     transferKind_(transferKind),
 106     allocationBlockSizeDivisor_(allocationBlockSizeDivisor),
 107     wcycle_(wcycle)
 108 {
 109     static_assert(
 110             GMX_GPU,
 111             "GPU state propagator data object should only be constructed on the GPU code-paths.");
 112
 113     GMX_ASSERT(pmeStream->isValid(), "GPU PME stream should be valid.");
 114     pmeStream_      = pmeStream;
 115     localStream_    = pmeStream; // For clearing the force buffer
 116     nonLocalStream_ = nullptr;
 117     updateStream_   = nullptr;
 118
 119
 120     // Only local/all coordinates are allowed to be copied in PME-only rank/ PME tests.
 121     // This it temporary measure to make it safe to use this class in those cases.
 122     xCopyStreams_[AtomLocality::Local]    = pmeStream_;
 123     xCopyStreams_[AtomLocality::NonLocal] = nullptr;
 124     xCopyStreams_[AtomLocality::All]      = pmeStream_;
 125
 126     vCopyStreams_[AtomLocality::Local]    = nullptr;
 127     vCopyStreams_[AtomLocality::NonLocal] = nullptr;
 128     vCopyStreams_[AtomLocality::All]      = nullptr;
 129
 130     fCopyStreams_[AtomLocality::Local]    = nullptr;
 131     fCopyStreams_[AtomLocality::NonLocal] = nullptr;
 132     fCopyStreams_[AtomLocality::All]      = nullptr;
 133 }
 134
 135 StatePropagatorDataGpu::Impl::~Impl() {}
 136
 137 void StatePropagatorDataGpu::Impl::reinit(int numAtomsLocal, int numAtomsAll)
 138 {
 139     wallcycle_start_nocount(wcycle_, ewcLAUNCH_GPU);
 140     wallcycle_sub_start_nocount(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 141
 142     numAtomsLocal_ = numAtomsLocal;
 143     numAtomsAll_   = numAtomsAll;
 144
 145     int numAtomsPadded;
 146     if (allocationBlockSizeDivisor_ > 0)
 147     {
 148         numAtomsPadded = ((numAtomsAll_ + allocationBlockSizeDivisor_ - 1) / allocationBlockSizeDivisor_)
 149                          * allocationBlockSizeDivisor_;
 150     }
 151     else
 152     {
 153         numAtomsPadded = numAtomsAll_;
 154     }
 155
 156     reallocateDeviceBuffer(&d_x_, numAtomsPadded, &d_xSize_, &d_xCapacity_, deviceContext_);
 157
 158     const size_t paddingAllocationSize = numAtomsPadded - numAtomsAll_;
 159     if (paddingAllocationSize > 0)
 160     {
 161         // The PME stream is used here because the padding region of d_x_ is only in the PME task.
 162         clearDeviceBufferAsync(&d_x_, numAtomsAll_, paddingAllocationSize, *pmeStream_);
 163     }
 164
 165     reallocateDeviceBuffer(&d_v_, numAtomsAll_, &d_vSize_, &d_vCapacity_, deviceContext_);
 166     const int d_fOldCapacity = d_fCapacity_;
 167     reallocateDeviceBuffer(&d_f_, numAtomsAll_, &d_fSize_, &d_fCapacity_, deviceContext_);
 168
 169     // Clearing of the forces can be done in local stream since the nonlocal stream cannot reach
 170     // the force accumulation stage before syncing with the local stream. Only done in CUDA,
 171     // since the force buffer ops are not implemented in OpenCL.
 172     if (GMX_GPU_CUDA && d_fCapacity_ != d_fOldCapacity)
 173     {
 174         clearDeviceBufferAsync(&d_f_, 0, d_fCapacity_, *localStream_);
 175     }
 176
 177     wallcycle_sub_stop(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 178     wallcycle_stop(wcycle_, ewcLAUNCH_GPU);
 179 }
 180
 181 std::tuple<int, int> StatePropagatorDataGpu::Impl::getAtomRangesFromAtomLocality(AtomLocality atomLocality)
 182 {
 183     int atomsStartAt   = 0;
 184     int numAtomsToCopy = 0;
 185     switch (atomLocality)
 186     {
 187         case AtomLocality::All:
 188             atomsStartAt   = 0;
 189             numAtomsToCopy = numAtomsAll_;
 190             break;
 191         case AtomLocality::Local:
 192             atomsStartAt   = 0;
 193             numAtomsToCopy = numAtomsLocal_;
 194             break;
 195         case AtomLocality::NonLocal:
 196             atomsStartAt   = numAtomsLocal_;
 197             numAtomsToCopy = numAtomsAll_ - numAtomsLocal_;
 198             break;
 199         default:
 200             GMX_RELEASE_ASSERT(false,
 201                                "Wrong range of atoms requested in GPU state data manager. Should "
 202                                "be All, Local or NonLocal.");
 203     }
 204     GMX_ASSERT(atomsStartAt >= 0,
 205                "The first elemtnt to copy has negative index. Probably, the GPU propagator state "
 206                "was not initialized.");
 207     GMX_ASSERT(numAtomsToCopy >= 0,
 208                "Number of atoms to copy is negative. Probably, the GPU propagator state was not "
 209                "initialized.");
 210     return std::make_tuple(atomsStartAt, numAtomsToCopy);
 211 }
 212
 213 void StatePropagatorDataGpu::Impl::copyToDevice(DeviceBuffer<RVec>                   d_data,
 214                                                 const gmx::ArrayRef<const gmx::RVec> h_data,
 215                                                 int                                  dataSize,
 216                                                 AtomLocality                         atomLocality,
 217                                                 const DeviceStream&                  deviceStream)
 218 {
 219     GMX_UNUSED_VALUE(dataSize);
 220
 221     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 222
 223     GMX_ASSERT(dataSize >= 0, "Trying to copy to device buffer before it was allocated.");
 224
 225     GMX_ASSERT(deviceStream.isValid(), "No stream is valid for copying with given atom locality.");
 226
 227     int atomsStartAt, numAtomsToCopy;
 228     std::tie(atomsStartAt, numAtomsToCopy) = getAtomRangesFromAtomLocality(atomLocality);
 229
 230     if (numAtomsToCopy != 0)
 231     {
 232         GMX_ASSERT(atomsStartAt + numAtomsToCopy <= dataSize,
 233                    "The device allocation is smaller than requested copy range.");
 234         GMX_ASSERT(atomsStartAt + numAtomsToCopy <= h_data.ssize(),
 235                    "The host buffer is smaller than the requested copy range.");
 236
 237         copyToDeviceBuffer(&d_data,
 238                            reinterpret_cast<const RVec*>(&h_data.data()[atomsStartAt]),
 239                            atomsStartAt,
 240                            numAtomsToCopy,
 241                            deviceStream,
 242                            transferKind_,
 243                            nullptr);
 244     }
 245 }
 246
 247 void StatePropagatorDataGpu::Impl::copyFromDevice(gmx::ArrayRef<gmx::RVec> h_data,
 248                                                   DeviceBuffer<RVec>       d_data,
 249                                                   int                      dataSize,
 250                                                   AtomLocality             atomLocality,
 251                                                   const DeviceStream&      deviceStream)
 252 {
 253     GMX_UNUSED_VALUE(dataSize);
 254
 255     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 256
 257     GMX_ASSERT(dataSize >= 0, "Trying to copy from device buffer before it was allocated.");
 258
 259     GMX_ASSERT(deviceStream.isValid(), "No stream is valid for copying with given atom locality.");
 260
 261     int atomsStartAt, numAtomsToCopy;
 262     std::tie(atomsStartAt, numAtomsToCopy) = getAtomRangesFromAtomLocality(atomLocality);
 263
 264     if (numAtomsToCopy != 0)
 265     {
 266         GMX_ASSERT(atomsStartAt + numAtomsToCopy <= dataSize,
 267                    "The device allocation is smaller than requested copy range.");
 268         GMX_ASSERT(atomsStartAt + numAtomsToCopy <= h_data.ssize(),
 269                    "The host buffer is smaller than the requested copy range.");
 270
 271         copyFromDeviceBuffer(reinterpret_cast<RVec*>(&h_data.data()[atomsStartAt]),
 272                              &d_data,
 273                              atomsStartAt,
 274                              numAtomsToCopy,
 275                              deviceStream,
 276                              transferKind_,
 277                              nullptr);
 278     }
 279 }
 280
 281 DeviceBuffer<RVec> StatePropagatorDataGpu::Impl::getCoordinates()
 282 {
 283     return d_x_;
 284 }
 285
 286 void StatePropagatorDataGpu::Impl::copyCoordinatesToGpu(const gmx::ArrayRef<const gmx::RVec> h_x,
 287                                                         AtomLocality atomLocality)
 288 {
 289     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 290     const DeviceStream* deviceStream = xCopyStreams_[atomLocality];
 291     GMX_ASSERT(deviceStream != nullptr,
 292                "No stream is valid for copying positions with given atom locality.");
 293
 294     wallcycle_start_nocount(wcycle_, ewcLAUNCH_GPU);
 295     wallcycle_sub_start(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 296
 297     copyToDevice(d_x_, h_x, d_xSize_, atomLocality, *deviceStream);
 298
 299     // markEvent is skipped in OpenCL as:
 300     //   - it's not needed, copy is done in the same stream as the only consumer task (PME)
 301     //   - we don't consume the events in OpenCL which is not allowed by GpuEventSynchronizer (would leak memory).
 302     // TODO: remove this by adding an event-mark free flavor of this function
 303     if (GMX_GPU_CUDA)
 304     {
 305         xReadyOnDevice_[atomLocality].markEvent(*deviceStream);
 306     }
 307
 308     wallcycle_sub_stop(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 309     wallcycle_stop(wcycle_, ewcLAUNCH_GPU);
 310 }
 311
 312 GpuEventSynchronizer*
 313 StatePropagatorDataGpu::Impl::getCoordinatesReadyOnDeviceEvent(AtomLocality atomLocality,
 314                                                                const SimulationWorkload& simulationWork,
 315                                                                const StepWorkload&       stepWork)
 316 {
 317     // The provider of the coordinates may be different for local atoms. If the update is offloaded
 318     // and this is not a neighbor search step, then the consumer needs to wait for the update
 319     // to complete. Otherwise, the coordinates are copied from the host and we need to wait for
 320     // the copy event. Non-local coordinates are always provided by the H2D copy.
 321     //
 322     // TODO: This should be reconsidered to support the halo exchange.
 323     //
 324     // In OpenCL no events are used as coordinate sync is not necessary
 325     if (GMX_GPU_OPENCL)
 326     {
 327         return nullptr;
 328     }
 329     if (atomLocality == AtomLocality::Local && simulationWork.useGpuUpdate && !stepWork.doNeighborSearch)
 330     {
 331         return &xUpdatedOnDevice_;
 332     }
 333     else
 334     {
 335         return &xReadyOnDevice_[atomLocality];
 336     }
 337 }
 338
 339 void StatePropagatorDataGpu::Impl::waitCoordinatesCopiedToDevice(AtomLocality atomLocality)
 340 {
 341     wallcycle_start(wcycle_, ewcWAIT_GPU_STATE_PROPAGATOR_DATA);
 342     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 343     xReadyOnDevice_[atomLocality].waitForEvent();
 344     wallcycle_stop(wcycle_, ewcWAIT_GPU_STATE_PROPAGATOR_DATA);
 345 }
 346
 347 GpuEventSynchronizer* StatePropagatorDataGpu::Impl::xUpdatedOnDevice()
 348 {
 349     return &xUpdatedOnDevice_;
 350 }
 351
 352 void StatePropagatorDataGpu::Impl::copyCoordinatesFromGpu(gmx::ArrayRef<gmx::RVec> h_x, AtomLocality atomLocality)
 353 {
 354     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 355     const DeviceStream* deviceStream = xCopyStreams_[atomLocality];
 356     GMX_ASSERT(deviceStream != nullptr,
 357                "No stream is valid for copying positions with given atom locality.");
 358
 359     wallcycle_start_nocount(wcycle_, ewcLAUNCH_GPU);
 360     wallcycle_sub_start(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 361
 362     copyFromDevice(h_x, d_x_, d_xSize_, atomLocality, *deviceStream);
 363     // Note: unlike copyCoordinatesToGpu this is not used in OpenCL, and the conditional is not needed.
 364     xReadyOnHost_[atomLocality].markEvent(*deviceStream);
 365
 366     wallcycle_sub_stop(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 367     wallcycle_stop(wcycle_, ewcLAUNCH_GPU);
 368 }
 369
 370 void StatePropagatorDataGpu::Impl::waitCoordinatesReadyOnHost(AtomLocality atomLocality)
 371 {
 372     wallcycle_start(wcycle_, ewcWAIT_GPU_STATE_PROPAGATOR_DATA);
 373     xReadyOnHost_[atomLocality].waitForEvent();
 374     wallcycle_stop(wcycle_, ewcWAIT_GPU_STATE_PROPAGATOR_DATA);
 375 }
 376
 377
 378 DeviceBuffer<RVec> StatePropagatorDataGpu::Impl::getVelocities()
 379 {
 380     return d_v_;
 381 }
 382
 383 void StatePropagatorDataGpu::Impl::copyVelocitiesToGpu(const gmx::ArrayRef<const gmx::RVec> h_v,
 384                                                        AtomLocality atomLocality)
 385 {
 386     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 387     const DeviceStream* deviceStream = vCopyStreams_[atomLocality];
 388     GMX_ASSERT(deviceStream != nullptr,
 389                "No stream is valid for copying velocities with given atom locality.");
 390
 391     wallcycle_start_nocount(wcycle_, ewcLAUNCH_GPU);
 392     wallcycle_sub_start(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 393
 394     copyToDevice(d_v_, h_v, d_vSize_, atomLocality, *deviceStream);
 395     vReadyOnDevice_[atomLocality].markEvent(*deviceStream);
 396
 397     wallcycle_sub_stop(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 398     wallcycle_stop(wcycle_, ewcLAUNCH_GPU);
 399 }
 400
 401 GpuEventSynchronizer* StatePropagatorDataGpu::Impl::getVelocitiesReadyOnDeviceEvent(AtomLocality atomLocality)
 402 {
 403     return &vReadyOnDevice_[atomLocality];
 404 }
 405
 406
 407 void StatePropagatorDataGpu::Impl::copyVelocitiesFromGpu(gmx::ArrayRef<gmx::RVec> h_v, AtomLocality atomLocality)
 408 {
 409     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 410     const DeviceStream* deviceStream = vCopyStreams_[atomLocality];
 411     GMX_ASSERT(deviceStream != nullptr,
 412                "No stream is valid for copying velocities with given atom locality.");
 413
 414     wallcycle_start_nocount(wcycle_, ewcLAUNCH_GPU);
 415     wallcycle_sub_start(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 416
 417     copyFromDevice(h_v, d_v_, d_vSize_, atomLocality, *deviceStream);
 418     vReadyOnHost_[atomLocality].markEvent(*deviceStream);
 419
 420     wallcycle_sub_stop(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 421     wallcycle_stop(wcycle_, ewcLAUNCH_GPU);
 422 }
 423
 424 void StatePropagatorDataGpu::Impl::waitVelocitiesReadyOnHost(AtomLocality atomLocality)
 425 {
 426     wallcycle_start(wcycle_, ewcWAIT_GPU_STATE_PROPAGATOR_DATA);
 427     vReadyOnHost_[atomLocality].waitForEvent();
 428     wallcycle_stop(wcycle_, ewcWAIT_GPU_STATE_PROPAGATOR_DATA);
 429 }
 430
 431
 432 DeviceBuffer<RVec> StatePropagatorDataGpu::Impl::getForces()
 433 {
 434     return d_f_;
 435 }
 436
 437 void StatePropagatorDataGpu::Impl::copyForcesToGpu(const gmx::ArrayRef<const gmx::RVec> h_f,
 438                                                    AtomLocality atomLocality)
 439 {
 440     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 441     const DeviceStream* deviceStream = fCopyStreams_[atomLocality];
 442     GMX_ASSERT(deviceStream != nullptr,
 443                "No stream is valid for copying forces with given atom locality.");
 444
 445     wallcycle_start_nocount(wcycle_, ewcLAUNCH_GPU);
 446     wallcycle_sub_start(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 447
 448     copyToDevice(d_f_, h_f, d_fSize_, atomLocality, *deviceStream);
 449     fReadyOnDevice_[atomLocality].markEvent(*deviceStream);
 450
 451     wallcycle_sub_stop(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 452     wallcycle_stop(wcycle_, ewcLAUNCH_GPU);
 453 }
 454
 455 GpuEventSynchronizer* StatePropagatorDataGpu::Impl::getForcesReadyOnDeviceEvent(AtomLocality atomLocality,
 456                                                                                 bool useGpuFBufferOps)
 457 {
 458     if ((atomLocality == AtomLocality::Local || atomLocality == AtomLocality::NonLocal) && useGpuFBufferOps)
 459     {
 460         return &fReducedOnDevice_;
 461     }
 462     else
 463     {
 464         return &fReadyOnDevice_[atomLocality];
 465     }
 466 }
 467
 468 GpuEventSynchronizer* StatePropagatorDataGpu::Impl::fReducedOnDevice()
 469 {
 470     return &fReducedOnDevice_;
 471 }
 472
 473 void StatePropagatorDataGpu::Impl::copyForcesFromGpu(gmx::ArrayRef<gmx::RVec> h_f, AtomLocality atomLocality)
 474 {
 475     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 476     const DeviceStream* deviceStream = fCopyStreams_[atomLocality];
 477     GMX_ASSERT(deviceStream != nullptr,
 478                "No stream is valid for copying forces with given atom locality.");
 479
 480     wallcycle_start_nocount(wcycle_, ewcLAUNCH_GPU);
 481     wallcycle_sub_start(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 482
 483     copyFromDevice(h_f, d_f_, d_fSize_, atomLocality, *deviceStream);
 484     fReadyOnHost_[atomLocality].markEvent(*deviceStream);
 485
 486     wallcycle_sub_stop(wcycle_, ewcsLAUNCH_STATE_PROPAGATOR_DATA);
 487     wallcycle_stop(wcycle_, ewcLAUNCH_GPU);
 488 }
 489
 490 void StatePropagatorDataGpu::Impl::waitForcesReadyOnHost(AtomLocality atomLocality)
 491 {
 492     wallcycle_start(wcycle_, ewcWAIT_GPU_STATE_PROPAGATOR_DATA);
 493     fReadyOnHost_[atomLocality].waitForEvent();
 494     wallcycle_stop(wcycle_, ewcWAIT_GPU_STATE_PROPAGATOR_DATA);
 495 }
 496
 497 const DeviceStream* StatePropagatorDataGpu::Impl::getUpdateStream()
 498 {
 499     return updateStream_;
 500 }
 501
 502 int StatePropagatorDataGpu::Impl::numAtomsLocal()
 503 {
 504     return numAtomsLocal_;
 505 }
 506
 507 int StatePropagatorDataGpu::Impl::numAtomsAll()
 508 {
 509     return numAtomsAll_;
 510 }
 511
 512
 513 StatePropagatorDataGpu::StatePropagatorDataGpu(const DeviceStreamManager& deviceStreamManager,
 514                                                GpuApiCallBehavior         transferKind,
 515                                                int            allocationBlockSizeDivisor,
 516                                                gmx_wallcycle* wcycle) :
 517     impl_(new Impl(deviceStreamManager, transferKind, allocationBlockSizeDivisor, wcycle))
 518 {
 519 }
 520
 521 StatePropagatorDataGpu::StatePropagatorDataGpu(const DeviceStream*  pmeStream,
 522                                                const DeviceContext& deviceContext,
 523                                                GpuApiCallBehavior   transferKind,
 524                                                int                  allocationBlockSizeDivisor,
 525                                                gmx_wallcycle*       wcycle) :
 526     impl_(new Impl(pmeStream, deviceContext, transferKind, allocationBlockSizeDivisor, wcycle))
 527 {
 528 }
 529
 530 StatePropagatorDataGpu::StatePropagatorDataGpu(StatePropagatorDataGpu&& /* other */) noexcept = default;
 531
 532 StatePropagatorDataGpu& StatePropagatorDataGpu::operator=(StatePropagatorDataGpu&& /* other */) noexcept = default;
 533
 534 StatePropagatorDataGpu::~StatePropagatorDataGpu() = default;
 535
 536
 537 void StatePropagatorDataGpu::reinit(int numAtomsLocal, int numAtomsAll)
 538 {
 539     return impl_->reinit(numAtomsLocal, numAtomsAll);
 540 }
 541
 542 std::tuple<int, int> StatePropagatorDataGpu::getAtomRangesFromAtomLocality(AtomLocality atomLocality)
 543 {
 544     return impl_->getAtomRangesFromAtomLocality(atomLocality);
 545 }
 546
 547
 548 DeviceBuffer<RVec> StatePropagatorDataGpu::getCoordinates()
 549 {
 550     return impl_->getCoordinates();
 551 }
 552
 553 void StatePropagatorDataGpu::copyCoordinatesToGpu(const gmx::ArrayRef<const gmx::RVec> h_x,
 554                                                   AtomLocality                         atomLocality)
 555 {
 556     return impl_->copyCoordinatesToGpu(h_x, atomLocality);
 557 }
 558
 559 GpuEventSynchronizer*
 560 StatePropagatorDataGpu::getCoordinatesReadyOnDeviceEvent(AtomLocality              atomLocality,
 561                                                          const SimulationWorkload& simulationWork,
 562                                                          const StepWorkload&       stepWork)
 563 {
 564     return impl_->getCoordinatesReadyOnDeviceEvent(atomLocality, simulationWork, stepWork);
 565 }
 566
 567 void StatePropagatorDataGpu::waitCoordinatesCopiedToDevice(AtomLocality atomLocality)
 568 {
 569     return impl_->waitCoordinatesCopiedToDevice(atomLocality);
 570 }
 571
 572 GpuEventSynchronizer* StatePropagatorDataGpu::xUpdatedOnDevice()
 573 {
 574     return impl_->xUpdatedOnDevice();
 575 }
 576
 577 void StatePropagatorDataGpu::copyCoordinatesFromGpu(gmx::ArrayRef<RVec> h_x, AtomLocality atomLocality)
 578 {
 579     return impl_->copyCoordinatesFromGpu(h_x, atomLocality);
 580 }
 581
 582 void StatePropagatorDataGpu::waitCoordinatesReadyOnHost(AtomLocality atomLocality)
 583 {
 584     return impl_->waitCoordinatesReadyOnHost(atomLocality);
 585 }
 586
 587
 588 DeviceBuffer<RVec> StatePropagatorDataGpu::getVelocities()
 589 {
 590     return impl_->getVelocities();
 591 }
 592
 593 void StatePropagatorDataGpu::copyVelocitiesToGpu(const gmx::ArrayRef<const gmx::RVec> h_v,
 594                                                  AtomLocality                         atomLocality)
 595 {
 596     return impl_->copyVelocitiesToGpu(h_v, atomLocality);
 597 }
 598
 599 GpuEventSynchronizer* StatePropagatorDataGpu::getVelocitiesReadyOnDeviceEvent(AtomLocality atomLocality)
 600 {
 601     return impl_->getVelocitiesReadyOnDeviceEvent(atomLocality);
 602 }
 603
 604 void StatePropagatorDataGpu::copyVelocitiesFromGpu(gmx::ArrayRef<RVec> h_v, AtomLocality atomLocality)
 605 {
 606     return impl_->copyVelocitiesFromGpu(h_v, atomLocality);
 607 }
 608
 609 void StatePropagatorDataGpu::waitVelocitiesReadyOnHost(AtomLocality atomLocality)
 610 {
 611     return impl_->waitVelocitiesReadyOnHost(atomLocality);
 612 }
 613
 614
 615 DeviceBuffer<RVec> StatePropagatorDataGpu::getForces()
 616 {
 617     return impl_->getForces();
 618 }
 619
 620 void StatePropagatorDataGpu::copyForcesToGpu(const gmx::ArrayRef<const gmx::RVec> h_f, AtomLocality atomLocality)
 621 {
 622     return impl_->copyForcesToGpu(h_f, atomLocality);
 623 }
 624
 625 GpuEventSynchronizer* StatePropagatorDataGpu::getForcesReadyOnDeviceEvent(AtomLocality atomLocality,
 626                                                                           bool useGpuFBufferOps)
 627 {
 628     return impl_->getForcesReadyOnDeviceEvent(atomLocality, useGpuFBufferOps);
 629 }
 630
 631 GpuEventSynchronizer* StatePropagatorDataGpu::fReducedOnDevice()
 632 {
 633     return impl_->fReducedOnDevice();
 634 }
 635
 636 void StatePropagatorDataGpu::copyForcesFromGpu(gmx::ArrayRef<RVec> h_f, AtomLocality atomLocality)
 637 {
 638     return impl_->copyForcesFromGpu(h_f, atomLocality);
 639 }
 640
 641 void StatePropagatorDataGpu::waitForcesReadyOnHost(AtomLocality atomLocality)
 642 {
 643     return impl_->waitForcesReadyOnHost(atomLocality);
 644 }
 645
 646
 647 const DeviceStream* StatePropagatorDataGpu::getUpdateStream()
 648 {
 649     return impl_->getUpdateStream();
 650 }
 651
 652 int StatePropagatorDataGpu::numAtomsLocal()
 653 {
 654     return impl_->numAtomsLocal();
 655 }
 656
 657 int StatePropagatorDataGpu::numAtomsAll()
 658 {
 659     return impl_->numAtomsAll();
 660 }
 661
 662 } // namespace gmx
 663
 664 #endif // GMX_GPU