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 != GMX_GPU_NONE
  48
  49 #if GMX_GPU == GMX_GPU_CUDA
  50 #include "gromacs/gpu_utils/cudautils.cuh"
  51 #endif
  52 #include "gromacs/gpu_utils/devicebuffer.h"
  53 #if GMX_GPU == GMX_GPU_OPENCL
  54 #include "gromacs/gpu_utils/oclutils.h"
  55 #endif
  56 #include "gromacs/math/vectypes.h"
  57 #include "gromacs/mdtypes/state_propagator_data_gpu.h"
  58 #include "gromacs/utility/classhelpers.h"
  59
  60 #include "state_propagator_data_gpu_impl.h"
  61
  62 namespace gmx
  63 {
  64
  65 StatePropagatorDataGpu::Impl::Impl(const void            *pmeStream,
  66                                    const void            *localStream,
  67                                    const void            *nonLocalStream,
  68                                    const void            *deviceContext,
  69                                    GpuApiCallBehavior     transferKind,
  70                                    int                    paddingSize) :
  71     transferKind_(transferKind),
  72     paddingSize_(paddingSize)
  73 {
  74     static_assert(GMX_GPU != GMX_GPU_NONE, "This object should only be constructed on the GPU code-paths.");
  75     GMX_RELEASE_ASSERT(getenv("GMX_USE_GPU_BUFFER_OPS") == nullptr, "GPU buffer ops are not supported in this build.");
  76
  77     // TODO: Refactor when the StreamManager is introduced.
  78     if (GMX_GPU == GMX_GPU_OPENCL)
  79     {
  80         GMX_ASSERT(deviceContext != nullptr, "GPU context should be set in OpenCL builds.");
  81         GMX_ASSERT(pmeStream != nullptr, "GPU PME stream should be set in OpenCL builds.");
  82
  83         // The update stream is set to the PME stream in OpenCL, since PME stream is the only stream created in the PME context.
  84         pmeStream_      = *static_cast<const CommandStream*>(pmeStream);
  85         updateStream_   = *static_cast<const CommandStream*>(pmeStream);
  86         deviceContext_  = *static_cast<const DeviceContext*>(deviceContext);
  87         GMX_UNUSED_VALUE(localStream);
  88         GMX_UNUSED_VALUE(nonLocalStream);
  89     }
  90
  91     if (GMX_GPU == GMX_GPU_CUDA)
  92     {
  93         if (pmeStream != nullptr)
  94         {
  95             pmeStream_ = *static_cast<const CommandStream*>(pmeStream);
  96         }
  97         if (localStream != nullptr)
  98         {
  99             localStream_ = *static_cast<const CommandStream*>(localStream);
 100         }
 101         if (nonLocalStream != nullptr)
 102         {
 103             nonLocalStream_ = *static_cast<const CommandStream*>(nonLocalStream);
 104         }
 105
 106         // TODO: The update stream should be created only when it is needed.
 107 #if (GMX_GPU == GMX_GPU_CUDA)
 108         cudaError_t stat;
 109         stat = cudaStreamCreate(&updateStream_);
 110         CU_RET_ERR(stat, "CUDA stream creation failed in StatePropagatorDataGpu");
 111 #endif
 112         GMX_UNUSED_VALUE(deviceContext);
 113     }
 114
 115     // Map the atom locality to the stream that will be used for coordinates,
 116     // velocities and forces transfers. Same streams are used for H2D and D2H copies.
 117     // Note, that nullptr stream is used here to indicate that the copy is not supported.
 118     xCopyStreams_[AtomLocality::Local]    = updateStream_;
 119     xCopyStreams_[AtomLocality::NonLocal] = nonLocalStream_;
 120     xCopyStreams_[AtomLocality::All]      = updateStream_;
 121
 122     vCopyStreams_[AtomLocality::Local]    = updateStream_;
 123     vCopyStreams_[AtomLocality::NonLocal] = nullptr;
 124     vCopyStreams_[AtomLocality::All]      = updateStream_;
 125
 126     fCopyStreams_[AtomLocality::Local]    = localStream_;
 127     fCopyStreams_[AtomLocality::NonLocal] = nonLocalStream_;
 128     fCopyStreams_[AtomLocality::All]      = nullptr;
 129 }
 130
 131 StatePropagatorDataGpu::Impl::~Impl()
 132 {
 133 }
 134
 135 void StatePropagatorDataGpu::Impl::reinit(int numAtomsLocal, int numAtomsAll)
 136 {
 137     numAtomsLocal_ = numAtomsLocal;
 138     numAtomsAll_   = numAtomsAll;
 139
 140     int numAtomsPadded;
 141     if (paddingSize_ > 0)
 142     {
 143         numAtomsPadded = ((numAtomsAll_ + paddingSize_ - 1 ) / paddingSize_ )*paddingSize_;
 144     }
 145     else
 146     {
 147         numAtomsPadded = numAtomsAll_;
 148     }
 149
 150     reallocateDeviceBuffer(&d_x_, DIM*numAtomsPadded, &d_xSize_, &d_xCapacity_, deviceContext_);
 151
 152     const size_t paddingAllocationSize = numAtomsPadded - numAtomsAll_;
 153     if (paddingAllocationSize > 0)
 154     {
 155         // The PME stream is used here because the padding region of d_x_ is only in the PME task.
 156         clearDeviceBufferAsync(&d_x_, DIM*numAtomsAll_, DIM*paddingAllocationSize, pmeStream_);
 157     }
 158
 159     reallocateDeviceBuffer(&d_v_, DIM*numAtomsAll_, &d_vSize_, &d_vCapacity_, deviceContext_);
 160     reallocateDeviceBuffer(&d_f_, DIM*numAtomsAll_, &d_fSize_, &d_fCapacity_, deviceContext_);
 161
 162 }
 163
 164 std::tuple<int, int> StatePropagatorDataGpu::Impl::getAtomRangesFromAtomLocality(AtomLocality  atomLocality)
 165 {
 166     int atomsStartAt   = 0;
 167     int numAtomsToCopy = 0;
 168     switch (atomLocality)
 169     {
 170         case AtomLocality::All:
 171             atomsStartAt    = 0;
 172             numAtomsToCopy  = numAtomsAll_;
 173             break;
 174         case AtomLocality::Local:
 175             atomsStartAt    = 0;
 176             numAtomsToCopy  = numAtomsLocal_;
 177             break;
 178         case AtomLocality::NonLocal:
 179             atomsStartAt    = numAtomsLocal_;
 180             numAtomsToCopy  = numAtomsAll_ - numAtomsLocal_;
 181             break;
 182         default:
 183             GMX_RELEASE_ASSERT(false, "Wrong range of atoms requested in GPU state data manager. Should be All, Local or NonLocal.");
 184     }
 185     GMX_ASSERT(atomsStartAt   >= 0, "The first elemtnt to copy has negative index. Probably, the GPU propagator state was not initialized.");
 186     GMX_ASSERT(numAtomsToCopy >= 0, "Number of atoms to copy is negative. Probably, the GPU propagator state was not initialized.");
 187     return std::make_tuple(atomsStartAt, numAtomsToCopy);
 188 }
 189
 190 void StatePropagatorDataGpu::Impl::copyToDevice(DeviceBuffer<float>                   d_data,
 191                                                 const gmx::ArrayRef<const gmx::RVec>  h_data,
 192                                                 int                                   dataSize,
 193                                                 AtomLocality                          atomLocality,
 194                                                 CommandStream                         commandStream)
 195 {
 196
 197     GMX_UNUSED_VALUE(dataSize);
 198
 199     GMX_ASSERT(dataSize >= 0, "Trying to copy to device buffer before it was allocated.");
 200
 201     int atomsStartAt, numAtomsToCopy;
 202     std::tie(atomsStartAt, numAtomsToCopy) = getAtomRangesFromAtomLocality(atomLocality);
 203
 204     int elementsStartAt   = atomsStartAt*DIM;
 205     int numElementsToCopy = numAtomsToCopy*DIM;
 206
 207     if (numAtomsToCopy != 0)
 208     {
 209         GMX_ASSERT(elementsStartAt + numElementsToCopy <= dataSize, "The device allocation is smaller than requested copy range.");
 210         GMX_ASSERT(atomsStartAt + numAtomsToCopy <= h_data.ssize(), "The host buffer is smaller than the requested copy range.");
 211
 212         copyToDeviceBuffer(&d_data, reinterpret_cast<const float *>(&h_data.data()[atomsStartAt]),
 213                            elementsStartAt, numElementsToCopy,
 214                            commandStream, transferKind_, nullptr);
 215     }
 216 }
 217
 218 void StatePropagatorDataGpu::Impl::copyFromDevice(gmx::ArrayRef<gmx::RVec>  h_data,
 219                                                   DeviceBuffer<float>       d_data,
 220                                                   int                       dataSize,
 221                                                   AtomLocality              atomLocality,
 222                                                   CommandStream             commandStream)
 223 {
 224
 225     GMX_UNUSED_VALUE(dataSize);
 226
 227     GMX_ASSERT(dataSize >= 0, "Trying to copy from device buffer before it was allocated.");
 228
 229     int atomsStartAt, numAtomsToCopy;
 230     std::tie(atomsStartAt, numAtomsToCopy) = getAtomRangesFromAtomLocality(atomLocality);
 231
 232     int elementsStartAt   = atomsStartAt*DIM;
 233     int numElementsToCopy = numAtomsToCopy*DIM;
 234
 235     if (numAtomsToCopy != 0)
 236     {
 237         GMX_ASSERT(elementsStartAt + numElementsToCopy <= dataSize, "The device allocation is smaller than requested copy range.");
 238         GMX_ASSERT(atomsStartAt + numAtomsToCopy <= h_data.ssize(), "The host buffer is smaller than the requested copy range.");
 239
 240         copyFromDeviceBuffer(reinterpret_cast<float*>(&h_data.data()[atomsStartAt]), &d_data,
 241                              elementsStartAt, numElementsToCopy,
 242                              commandStream, transferKind_, nullptr);
 243     }
 244 }
 245
 246 DeviceBuffer<float> StatePropagatorDataGpu::Impl::getCoordinates()
 247 {
 248     return d_x_;
 249 }
 250
 251 void StatePropagatorDataGpu::Impl::copyCoordinatesToGpu(const gmx::ArrayRef<const gmx::RVec>  h_x,
 252                                                         AtomLocality                          atomLocality)
 253 {
 254     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 255     CommandStream commandStream = xCopyStreams_[atomLocality];
 256     GMX_ASSERT(commandStream != nullptr, "No stream is valid for copying positions with given atom locality.");
 257
 258     copyToDevice(d_x_, h_x, d_xSize_, atomLocality, commandStream);
 259
 260     // markEvent is skipped in OpenCL as:
 261     //   - it's not needed, copy is done in the same stream as the only consumer task (PME)
 262     //   - we don't consume the events in OpenCL which is not allowed by GpuEventSynchronizer (would leak memory).
 263     // TODO: remove this by adding an event-mark free flavor of this function
 264     if (GMX_GPU == GMX_GPU_CUDA)
 265     {
 266         xReadyOnDevice_[atomLocality].markEvent(commandStream);
 267         // TODO: Remove When event-based synchronization is introduced
 268         gpuStreamSynchronize(commandStream);
 269     }
 270 }
 271
 272 GpuEventSynchronizer* StatePropagatorDataGpu::Impl::getCoordinatesReadyOnDeviceEvent(AtomLocality              atomLocality,
 273                                                                                      const SimulationWorkload &simulationWork,
 274                                                                                      const StepWorkload       &stepWork)
 275 {
 276     // The provider of the coordinates may be different for local atoms. If the update is offloaded
 277     // and this is not a neighbor search step, then the consumer needs to wait for the update
 278     // to complete. Otherwise, the coordinates are copied from the host and we need to wait for
 279     // the copy event. Non-local coordinates are always provided by the H2D copy.
 280     //
 281     // TODO: This should be reconsidered to support the halo exchange.
 282     //
 283     if (atomLocality == AtomLocality::Local && simulationWork.useGpuUpdate && !stepWork.doNeighborSearch)
 284     {
 285         return &xUpdatedOnDevice_;
 286     }
 287     else
 288     {
 289         return &xReadyOnDevice_[atomLocality];
 290     }
 291 }
 292
 293 GpuEventSynchronizer* StatePropagatorDataGpu::Impl::xUpdatedOnDevice()
 294 {
 295     return &xUpdatedOnDevice_;
 296 }
 297
 298 void StatePropagatorDataGpu::Impl::copyCoordinatesFromGpu(gmx::ArrayRef<gmx::RVec>  h_x,
 299                                                           AtomLocality              atomLocality)
 300 {
 301     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 302     CommandStream commandStream = xCopyStreams_[atomLocality];
 303     GMX_ASSERT(commandStream != nullptr, "No stream is valid for copying positions with given atom locality.");
 304
 305     copyFromDevice(h_x, d_x_, d_xSize_, atomLocality, commandStream);
 306     // TODO: Remove When event-based synchronization is introduced
 307     gpuStreamSynchronize(commandStream);
 308     // Note: unlike copyCoordinatesToGpu this is not used in OpenCL, and the conditional is not needed.
 309     xReadyOnHost_[atomLocality].markEvent(commandStream);
 310 }
 311
 312 void StatePropagatorDataGpu::Impl::waitCoordinatesReadyOnHost(AtomLocality  atomLocality)
 313 {
 314     xReadyOnHost_[atomLocality].waitForEvent();
 315 }
 316
 317
 318 DeviceBuffer<float> StatePropagatorDataGpu::Impl::getVelocities()
 319 {
 320     return d_v_;
 321 }
 322
 323 void StatePropagatorDataGpu::Impl::copyVelocitiesToGpu(const gmx::ArrayRef<const gmx::RVec>  h_v,
 324                                                        AtomLocality                          atomLocality)
 325 {
 326     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 327     CommandStream commandStream = vCopyStreams_[atomLocality];
 328     GMX_ASSERT(commandStream != nullptr, "No stream is valid for copying velocities with given atom locality.");
 329
 330     copyToDevice(d_v_, h_v, d_vSize_, atomLocality, commandStream);
 331     // TODO: Remove When event-based synchronization is introduced
 332     gpuStreamSynchronize(commandStream);
 333     vReadyOnDevice_[atomLocality].markEvent(commandStream);
 334 }
 335
 336 GpuEventSynchronizer* StatePropagatorDataGpu::Impl::getVelocitiesReadyOnDeviceEvent(AtomLocality  atomLocality)
 337 {
 338     return &vReadyOnDevice_[atomLocality];
 339 }
 340
 341
 342 void StatePropagatorDataGpu::Impl::copyVelocitiesFromGpu(gmx::ArrayRef<gmx::RVec>  h_v,
 343                                                          AtomLocality              atomLocality)
 344 {
 345     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 346     CommandStream commandStream = vCopyStreams_[atomLocality];
 347     GMX_ASSERT(commandStream != nullptr, "No stream is valid for copying velocities with given atom locality.");
 348
 349     copyFromDevice(h_v, d_v_, d_vSize_, atomLocality, commandStream);
 350     // TODO: Remove When event-based synchronization is introduced
 351     gpuStreamSynchronize(commandStream);
 352     vReadyOnHost_[atomLocality].markEvent(commandStream);
 353 }
 354
 355 void StatePropagatorDataGpu::Impl::waitVelocitiesReadyOnHost(AtomLocality  atomLocality)
 356 {
 357     vReadyOnHost_[atomLocality].waitForEvent();
 358 }
 359
 360
 361 DeviceBuffer<float> StatePropagatorDataGpu::Impl::getForces()
 362 {
 363     return d_f_;
 364 }
 365
 366 void StatePropagatorDataGpu::Impl::copyForcesToGpu(const gmx::ArrayRef<const gmx::RVec>  h_f,
 367                                                    AtomLocality                          atomLocality)
 368 {
 369     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 370     CommandStream commandStream = fCopyStreams_[atomLocality];
 371     GMX_ASSERT(commandStream != nullptr, "No stream is valid for copying forces with given atom locality.");
 372
 373     copyToDevice(d_f_, h_f, d_fSize_, atomLocality, commandStream);
 374     fReadyOnDevice_[atomLocality].markEvent(commandStream);
 375 }
 376
 377 GpuEventSynchronizer* StatePropagatorDataGpu::Impl::getForcesReadyOnDeviceEvent(AtomLocality  atomLocality,
 378                                                                                 bool          useGpuFBufferOps)
 379 {
 380     if ((atomLocality == AtomLocality::Local || atomLocality == AtomLocality::NonLocal) && useGpuFBufferOps)
 381     {
 382         return &fReducedOnDevice_;
 383     }
 384     else
 385     {
 386         return &fReadyOnDevice_[atomLocality];
 387     }
 388 }
 389
 390 GpuEventSynchronizer* StatePropagatorDataGpu::Impl::fReducedOnDevice()
 391 {
 392     return &fReducedOnDevice_;
 393 }
 394
 395 void StatePropagatorDataGpu::Impl::copyForcesFromGpu(gmx::ArrayRef<gmx::RVec>  h_f,
 396                                                      AtomLocality              atomLocality)
 397 {
 398     GMX_ASSERT(atomLocality < AtomLocality::Count, "Wrong atom locality.");
 399     CommandStream commandStream = fCopyStreams_[atomLocality];
 400     GMX_ASSERT(commandStream != nullptr, "No stream is valid for copying forces with given atom locality.");
 401
 402     copyFromDevice(h_f, d_f_, d_fSize_, atomLocality, commandStream);
 403     fReadyOnHost_[atomLocality].markEvent(commandStream);
 404 }
 405
 406 void StatePropagatorDataGpu::Impl::waitForcesReadyOnHost(AtomLocality  atomLocality)
 407 {
 408     fReadyOnHost_[atomLocality].waitForEvent();
 409 }
 410
 411 void* StatePropagatorDataGpu::Impl::getUpdateStream()
 412 {
 413     return updateStream_;
 414 }
 415
 416 int StatePropagatorDataGpu::Impl::numAtomsLocal()
 417 {
 418     return numAtomsLocal_;
 419 }
 420
 421 int StatePropagatorDataGpu::Impl::numAtomsAll()
 422 {
 423     return numAtomsAll_;
 424 }
 425
 426
 427
 428 StatePropagatorDataGpu::StatePropagatorDataGpu(const void        *pmeStream,
 429                                                const void        *localStream,
 430                                                const void        *nonLocalStream,
 431                                                const void        *deviceContext,
 432                                                GpuApiCallBehavior transferKind,
 433                                                int                paddingSize)
 434     : impl_(new Impl(pmeStream,
 435                      localStream,
 436                      nonLocalStream,
 437                      deviceContext,
 438                      transferKind,
 439                      paddingSize))
 440 {
 441 }
 442
 443 StatePropagatorDataGpu::StatePropagatorDataGpu(StatePropagatorDataGpu && /* other */) noexcept = default;
 444
 445 StatePropagatorDataGpu &StatePropagatorDataGpu::operator=(StatePropagatorDataGpu && /* other */) noexcept = default;
 446
 447 StatePropagatorDataGpu::~StatePropagatorDataGpu() = default;
 448
 449
 450 void StatePropagatorDataGpu::reinit(int numAtomsLocal, int numAtomsAll)
 451 {
 452     return impl_->reinit(numAtomsLocal, numAtomsAll);
 453 }
 454
 455 std::tuple<int, int> StatePropagatorDataGpu::getAtomRangesFromAtomLocality(AtomLocality  atomLocality)
 456 {
 457     return impl_->getAtomRangesFromAtomLocality(atomLocality);
 458 }
 459
 460
 461 DeviceBuffer<float> StatePropagatorDataGpu::getCoordinates()
 462 {
 463     return impl_->getCoordinates();
 464 }
 465
 466 void StatePropagatorDataGpu::copyCoordinatesToGpu(const gmx::ArrayRef<const gmx::RVec>  h_x,
 467                                                   AtomLocality                          atomLocality)
 468 {
 469     return impl_->copyCoordinatesToGpu(h_x, atomLocality);
 470 }
 471
 472 GpuEventSynchronizer* StatePropagatorDataGpu::getCoordinatesReadyOnDeviceEvent(AtomLocality              atomLocality,
 473                                                                                const SimulationWorkload &simulationWork,
 474                                                                                const StepWorkload       &stepWork)
 475 {
 476     return impl_->getCoordinatesReadyOnDeviceEvent(atomLocality, simulationWork, stepWork);
 477 }
 478
 479 GpuEventSynchronizer* StatePropagatorDataGpu::xUpdatedOnDevice()
 480 {
 481     return impl_->xUpdatedOnDevice();
 482 }
 483
 484 void StatePropagatorDataGpu::copyCoordinatesFromGpu(gmx::ArrayRef<RVec>  h_x,
 485                                                     AtomLocality         atomLocality)
 486 {
 487     return impl_->copyCoordinatesFromGpu(h_x, atomLocality);
 488 }
 489
 490 void StatePropagatorDataGpu::waitCoordinatesReadyOnHost(AtomLocality  atomLocality)
 491 {
 492     return impl_->waitCoordinatesReadyOnHost(atomLocality);
 493 }
 494
 495
 496 DeviceBuffer<float> StatePropagatorDataGpu::getVelocities()
 497 {
 498     return impl_->getVelocities();
 499 }
 500
 501 void StatePropagatorDataGpu::copyVelocitiesToGpu(const gmx::ArrayRef<const gmx::RVec>  h_v,
 502                                                  AtomLocality                          atomLocality)
 503 {
 504     return impl_->copyVelocitiesToGpu(h_v, atomLocality);
 505 }
 506
 507 GpuEventSynchronizer* StatePropagatorDataGpu::getVelocitiesReadyOnDeviceEvent(AtomLocality  atomLocality)
 508 {
 509     return impl_->getVelocitiesReadyOnDeviceEvent(atomLocality);
 510 }
 511
 512 void StatePropagatorDataGpu::copyVelocitiesFromGpu(gmx::ArrayRef<RVec>  h_v,
 513                                                    AtomLocality         atomLocality)
 514 {
 515     return impl_->copyVelocitiesFromGpu(h_v, atomLocality);
 516 }
 517
 518 void StatePropagatorDataGpu::waitVelocitiesReadyOnHost(AtomLocality  atomLocality)
 519 {
 520     return impl_->waitVelocitiesReadyOnHost(atomLocality);
 521 }
 522
 523
 524 DeviceBuffer<float> StatePropagatorDataGpu::getForces()
 525 {
 526     return impl_->getForces();
 527 }
 528
 529 void StatePropagatorDataGpu::copyForcesToGpu(const gmx::ArrayRef<const gmx::RVec>  h_f,
 530                                              AtomLocality                          atomLocality)
 531 {
 532     return impl_->copyForcesToGpu(h_f, atomLocality);
 533 }
 534
 535 GpuEventSynchronizer* StatePropagatorDataGpu::getForcesReadyOnDeviceEvent(AtomLocality  atomLocality,
 536                                                                           bool          useGpuFBufferOps)
 537 {
 538     return impl_->getForcesReadyOnDeviceEvent(atomLocality, useGpuFBufferOps);
 539 }
 540
 541 GpuEventSynchronizer* StatePropagatorDataGpu::fReducedOnDevice()
 542 {
 543     return impl_->fReducedOnDevice();
 544 }
 545
 546 void StatePropagatorDataGpu::copyForcesFromGpu(gmx::ArrayRef<RVec>  h_f,
 547                                                AtomLocality         atomLocality)
 548 {
 549     return impl_->copyForcesFromGpu(h_f, atomLocality);
 550 }
 551
 552 void StatePropagatorDataGpu::waitForcesReadyOnHost(AtomLocality  atomLocality)
 553 {
 554     return impl_->waitForcesReadyOnHost(atomLocality);
 555 }
 556
 557
 558 void* StatePropagatorDataGpu::getUpdateStream()
 559 {
 560     return impl_->getUpdateStream();
 561 }
 562
 563 int StatePropagatorDataGpu::numAtomsLocal()
 564 {
 565     return impl_->numAtomsLocal();
 566 }
 567
 568 int StatePropagatorDataGpu::numAtomsAll()
 569 {
 570     return impl_->numAtomsAll();
 571 }
 572
 573 }      // namespace gmx
 574
 575 #endif // GMX_GPU == GMX_GPU_NONE