/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include <assert.h>
#include <stdio.h>
+#include <utility>
+
#include "gromacs/domdec/domdec.h"
#include "gromacs/domdec/domdec_struct.h"
#include "gromacs/domdec/gpuhaloexchange.h"
#include "gromacs/gpu_utils/cudautils.cuh"
+#include "gromacs/gpu_utils/device_context.h"
#include "gromacs/gpu_utils/devicebuffer.h"
-#include "gromacs/gpu_utils/gpueventsynchronizer.cuh"
+#include "gromacs/gpu_utils/gpueventsynchronizer.h"
+#include "gromacs/gpu_utils/typecasts.cuh"
#include "gromacs/gpu_utils/vectype_ops.cuh"
+#include "gromacs/math/vectypes.h"
#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/timing/wallcycle.h"
+#include "gromacs/utility/gmxmpi.h"
#include "domdec_internal.h"
{
//! Number of CUDA threads in a block
-//TODO Optimize this through experimentation
+// TODO Optimize this through experimentation
constexpr static int c_threadsPerBlock = 256;
-template <bool usePBC>
-__global__ void packSendBufKernel(float3 * __restrict__ dataPacked,
- const float3 * __restrict__ data,
- const int * __restrict__ map,
- const int mapSize,
- const float3 coordinateShift)
+template<bool usePBC>
+__global__ void packSendBufKernel(float3* __restrict__ dataPacked,
+ const float3* __restrict__ data,
+ const int* __restrict__ map,
+ const int mapSize,
+ const float3 coordinateShift)
{
- int threadIndex = blockIdx.x*blockDim.x+threadIdx.x;
- float3 *gm_dataDest = &dataPacked[threadIndex];
- const float3 *gm_dataSrc = &data[map[threadIndex]];
+ int threadIndex = blockIdx.x * blockDim.x + threadIdx.x;
+ float3* gm_dataDest = &dataPacked[threadIndex];
+ const float3* gm_dataSrc = &data[map[threadIndex]];
if (threadIndex < mapSize)
{
{
*gm_dataDest = *gm_dataSrc;
}
-
}
-
- return;
}
-/*! \brief unpack non-local force data buffer on the GPU using pre-populated "map" containing index information
+/*! \brief unpack non-local force data buffer on the GPU using pre-populated "map" containing index
+ * information
* \param[out] data full array of force values
* \param[in] dataPacked packed array of force values to be transferred
* \param[in] map array of indices defining mapping from full to packed array
* \param[in] mapSize number of elements in map array
*/
-template <bool accumulate>
-__global__ void unpackRecvBufKernel(float3 * __restrict__ data,
- const float3 * __restrict__ dataPacked,
- const int * __restrict__ map,
- const int mapSize)
+template<bool accumulate>
+__global__ void unpackRecvBufKernel(float3* __restrict__ data,
+ const float3* __restrict__ dataPacked,
+ const int* __restrict__ map,
+ const int mapSize)
{
- int threadIndex = blockIdx.x*blockDim.x+threadIdx.x;
- const float3 *gm_dataSrc = &dataPacked[threadIndex];
- float3 *gm_dataDest = &data[map[threadIndex]];
+ int threadIndex = blockIdx.x * blockDim.x + threadIdx.x;
+ const float3* gm_dataSrc = &dataPacked[threadIndex];
+ float3* gm_dataDest = &data[map[threadIndex]];
if (threadIndex < mapSize)
{
*gm_dataDest = *gm_dataSrc;
}
}
-
- return;
}
-void GpuHaloExchange::Impl::reinitHalo(float3 *d_coordinatesBuffer,
- float3 *d_forcesBuffer)
+void GpuHaloExchange::Impl::reinitHalo(float3* d_coordinatesBuffer, float3* d_forcesBuffer)
{
+ wallcycle_start(wcycle_, WallCycleCounter::Domdec);
+ wallcycle_sub_start(wcycle_, WallCycleSubCounter::DDGpu);
d_x_ = d_coordinatesBuffer;
d_f_ = d_forcesBuffer;
- cudaStream_t stream = nonLocalStream_;
- int nzone = 1;
- const gmx_domdec_comm_t &comm = *dd_->comm;
- const gmx_domdec_comm_dim_t &cd = comm.cd[0];
- const gmx_domdec_ind_t &ind = cd.ind[0];
- int newSize = ind.nsend[nzone+1];
+ const gmx_domdec_comm_t& comm = *dd_->comm;
+ const gmx_domdec_comm_dim_t& cd = comm.cd[dimIndex_];
+ const gmx_domdec_ind_t& ind = cd.ind[pulse_];
+
+ numHomeAtoms_ = comm.atomRanges.numHomeAtoms(); // offset for data received by this rank
+
+ // Determine receive offset for the dimension index and pulse of this halo exchange object
+ int numZoneTemp = 1;
+ int numZone = 0;
+ int numAtomsTotal = numHomeAtoms_;
+ for (int i = 0; i <= dimIndex_; i++)
+ {
+ int pulseMax = (i == dimIndex_) ? pulse_ : (comm.cd[i].numPulses() - 1);
+ for (int p = 0; p <= pulseMax; p++)
+ {
+ atomOffset_ = numAtomsTotal;
+ const gmx_domdec_ind_t& indTemp = comm.cd[i].ind[p];
+ numAtomsTotal += indTemp.nrecv[numZoneTemp + 1];
+ }
+ numZone = numZoneTemp;
+ numZoneTemp += numZoneTemp;
+ }
+
+ int newSize = ind.nsend[numZone + 1];
- GMX_RELEASE_ASSERT(cd.numPulses() == 1, "Multiple pulses are not yet supported in GPU halo exchange");
GMX_ASSERT(cd.receiveInPlace, "Out-of-place receive is not yet supported in GPU halo exchange");
// reallocates only if needed
// reallocate on device only if needed
if (newSize > maxPackedBufferSize_)
{
- reallocateDeviceBuffer(&d_indexMap_, newSize, &indexMapSize_, &indexMapSizeAlloc_, nullptr);
- reallocateDeviceBuffer(&d_sendBuf_, newSize, &sendBufSize_, &sendBufSizeAlloc_, nullptr);
- reallocateDeviceBuffer(&d_recvBuf_, newSize, &recvBufSize_, &recvBufSizeAlloc_, nullptr);
+ reallocateDeviceBuffer(&d_indexMap_, newSize, &indexMapSize_, &indexMapSizeAlloc_, deviceContext_);
+ reallocateDeviceBuffer(&d_sendBuf_, newSize, &sendBufSize_, &sendBufSizeAlloc_, deviceContext_);
+ reallocateDeviceBuffer(&d_recvBuf_, newSize, &recvBufSize_, &recvBufSizeAlloc_, deviceContext_);
maxPackedBufferSize_ = newSize;
}
xSendSize_ = newSize;
#if GMX_MPI
- MPI_Sendrecv(&xSendSize_, sizeof(int), MPI_BYTE, sendRankX_, 0,
- &xRecvSize_, sizeof(int), MPI_BYTE, recvRankX_, 0,
- mpi_comm_mysim_, MPI_STATUS_IGNORE);
+ MPI_Sendrecv(&xSendSize_,
+ sizeof(int),
+ MPI_BYTE,
+ sendRankX_,
+ 0,
+ &xRecvSize_,
+ sizeof(int),
+ MPI_BYTE,
+ recvRankX_,
+ 0,
+ mpi_comm_mysim_,
+ MPI_STATUS_IGNORE);
#endif
fSendSize_ = xRecvSize_;
fRecvSize_ = xSendSize_;
- numHomeAtoms_ = comm.atomRanges.numHomeAtoms(); //offset for data recieved by this rank
-
- GMX_ASSERT(ind.index.size() == h_indexMap_.size(), "Size mismatch");
- std::copy(ind.index.begin(), ind.index.end(), h_indexMap_.begin());
-
- copyToDeviceBuffer(&d_indexMap_, h_indexMap_.data(), 0, newSize, stream, GpuApiCallBehavior::Async, nullptr);
+ if (newSize > 0)
+ {
+ GMX_ASSERT(ind.index.size() == h_indexMap_.size(),
+ "Size mismatch between domain decomposition communication index array and GPU "
+ "halo exchange index mapping array");
+ std::copy(ind.index.begin(), ind.index.end(), h_indexMap_.begin());
- // This rank will push data to its neighbor, so needs to know
- // the remote receive address and similarly send its receive
- // address to other neighbour. We can do this here in reinit fn
- // since the pointers will not change until the next NS step.
+ copyToDeviceBuffer(
+ &d_indexMap_, h_indexMap_.data(), 0, newSize, *haloStream_, GpuApiCallBehavior::Async, nullptr);
+ }
- //Coordinates buffer:
#if GMX_MPI
- void* recvPtr = static_cast<void*> (&d_coordinatesBuffer[numHomeAtoms_]);
- MPI_Sendrecv(&recvPtr, sizeof(void*), MPI_BYTE, recvRankX_, 0,
- &remoteXPtr_, sizeof(void*), MPI_BYTE, sendRankX_, 0,
- mpi_comm_mysim_, MPI_STATUS_IGNORE);
-
- //Force buffer:
- recvPtr = static_cast<void*> (d_recvBuf_);
- MPI_Sendrecv(&recvPtr, sizeof(void*), MPI_BYTE, recvRankF_, 0,
- &remoteFPtr_, sizeof(void*), MPI_BYTE, sendRankF_, 0,
- mpi_comm_mysim_, MPI_STATUS_IGNORE);
+ // Exchange of remote addresses from neighboring ranks is needed only with CUDA-direct as cudamemcpy needs both src/dst pointer
+ // MPI calls such as MPI_send doesn't worry about receiving address, that is taken care by MPI_recv call in neighboring rank
+ if (GMX_THREAD_MPI)
+ {
+ // This rank will push data to its neighbor, so needs to know
+ // the remote receive address and similarly send its receive
+ // address to other neighbour. We can do this here in reinit fn
+ // since the pointers will not change until the next NS step.
+
+ // Coordinates buffer:
+ float3* recvPtr = &d_x_[atomOffset_];
+ MPI_Sendrecv(&recvPtr,
+ sizeof(void*),
+ MPI_BYTE,
+ recvRankX_,
+ 0,
+ &remoteXPtr_,
+ sizeof(void*),
+ MPI_BYTE,
+ sendRankX_,
+ 0,
+ mpi_comm_mysim_,
+ MPI_STATUS_IGNORE);
+
+ // Force buffer:
+ recvPtr = d_recvBuf_;
+ MPI_Sendrecv(&recvPtr,
+ sizeof(void*),
+ MPI_BYTE,
+ recvRankF_,
+ 0,
+ &remoteFPtr_,
+ sizeof(void*),
+ MPI_BYTE,
+ sendRankF_,
+ 0,
+ mpi_comm_mysim_,
+ MPI_STATUS_IGNORE);
+ }
#endif
+ wallcycle_sub_stop(wcycle_, WallCycleSubCounter::DDGpu);
+ wallcycle_stop(wcycle_, WallCycleCounter::Domdec);
+}
- return;
+void GpuHaloExchange::Impl::enqueueWaitRemoteCoordinatesReadyEvent(GpuEventSynchronizer* coordinatesReadyOnDeviceEvent)
+{
+ GMX_ASSERT(coordinatesReadyOnDeviceEvent != nullptr,
+ "Co-ordinate Halo exchange requires valid co-ordinate ready event");
+
+ // Wait for event from receiving task that remote coordinates are ready, and enqueue that event to stream used
+ // for subsequent data push. This avoids a race condition with the remote data being written in the previous timestep.
+ // Similarly send event to task that will push data to this task.
+ GpuEventSynchronizer* remoteCoordinatesReadyOnDeviceEvent;
+ MPI_Sendrecv(&coordinatesReadyOnDeviceEvent,
+ sizeof(GpuEventSynchronizer*), //NOLINT(bugprone-sizeof-expression)
+ MPI_BYTE,
+ recvRankX_,
+ 0,
+ &remoteCoordinatesReadyOnDeviceEvent,
+ sizeof(GpuEventSynchronizer*), //NOLINT(bugprone-sizeof-expression)
+ MPI_BYTE,
+ sendRankX_,
+ 0,
+ mpi_comm_mysim_,
+ MPI_STATUS_IGNORE);
+ remoteCoordinatesReadyOnDeviceEvent->enqueueWaitEvent(*haloStream_);
}
-// The following method be called after local setCoordinates (which records the coordinatesOnDeviceEvent_
-// event when the coordinate data has been copied to the device).
-void GpuHaloExchange::Impl::communicateHaloCoordinates(const matrix box)
+GpuEventSynchronizer* GpuHaloExchange::Impl::communicateHaloCoordinates(const matrix box,
+ GpuEventSynchronizer* dependencyEvent)
{
+ wallcycle_start(wcycle_, WallCycleCounter::LaunchGpu);
- //ensure stream waits until coordinate data is available on device
- coordinatesOnDeviceEvent_->enqueueWaitEvent(nonLocalStream_);
+ // ensure stream waits until dependency has been satisfied
+ dependencyEvent->enqueueWaitEvent(*haloStream_);
+
+ wallcycle_sub_start(wcycle_, WallCycleSubCounter::LaunchGpuMoveX);
// launch kernel to pack send buffer
KernelLaunchConfig config;
config.blockSize[0] = c_threadsPerBlock;
config.blockSize[1] = 1;
config.blockSize[2] = 1;
- config.gridSize[0] = (xSendSize_+c_threadsPerBlock-1)/c_threadsPerBlock;
+ config.gridSize[0] = (xSendSize_ + c_threadsPerBlock - 1) / c_threadsPerBlock;
config.gridSize[1] = 1;
config.gridSize[2] = 1;
config.sharedMemorySize = 0;
- config.stream = nonLocalStream_;
- const float3 *sendBuf = d_sendBuf_;
- const float3 *d_x = d_x_;
- const int *indexMap = d_indexMap_;
- const int size = xSendSize_;
+ const float3* sendBuf = d_sendBuf_;
+ const float3* d_x = d_x_;
+ const int* indexMap = d_indexMap_;
+ const int size = xSendSize_;
// The coordinateShift changes between steps when we have
// performed a DD partition, or have updated the box e.g. when
- // performing pressure coupling. So, for simplicity, the the box
+ // performing pressure coupling. So, for simplicity, the box
// is used every step to pass the shift vector as an argument of
// the packing kernel.
- //
- // Because only one-dimensional DD is supported, the coordinate
- // shift only needs to handle that dimension.
- const int dimensionIndex = dd_->dim[0];
- const float3 coordinateShift {
- box[dimensionIndex][XX], box[dimensionIndex][YY], box[dimensionIndex][ZZ]
- };
+ const int boxDimensionIndex = dd_->dim[dimIndex_];
+ const float3 coordinateShift{ box[boxDimensionIndex][XX],
+ box[boxDimensionIndex][YY],
+ box[boxDimensionIndex][ZZ] };
// Avoid launching kernel when there is no work to do
if (size > 0)
{
- auto kernelFn = usePBC_ ? packSendBufKernel<true> : packSendBufKernel<false>;
+ auto kernelFn = usePBC_ ? packSendBufKernel<true> : packSendBufKernel<false>;
- const auto kernelArgs = prepareGpuKernelArguments(kernelFn, config, &sendBuf, &d_x, &indexMap,
- &size, &coordinateShift);
+ const auto kernelArgs = prepareGpuKernelArguments(
+ kernelFn, config, &sendBuf, &d_x, &indexMap, &size, &coordinateShift);
- launchGpuKernel(kernelFn, config, nullptr, "Domdec GPU Apply X Halo Exchange", kernelArgs);
+ launchGpuKernel(kernelFn, config, *haloStream_, nullptr, "Domdec GPU Apply X Halo Exchange", kernelArgs);
}
- communicateHaloData(d_x_, HaloQuantity::HaloCoordinates);
+ wallcycle_sub_stop(wcycle_, WallCycleSubCounter::LaunchGpuMoveX);
+ wallcycle_stop(wcycle_, WallCycleCounter::LaunchGpu);
+
+ // Consider time spent in communicateHaloData as Comm.X counter
+ // ToDo: We need further refinement here as communicateHaloData includes launch time for cudamemcpyasync
+ wallcycle_start(wcycle_, WallCycleCounter::MoveX);
+
+ // wait for remote co-ordinates is implicit with process-MPI as non-local stream is synchronized before MPI calls
+ // and MPI_Waitall call makes sure both neighboring ranks' non-local stream is synchronized before data transfer is initiated
+ if (GMX_THREAD_MPI && dimIndex_ == 0 && pulse_ == 0)
+ {
+ enqueueWaitRemoteCoordinatesReadyEvent(dependencyEvent);
+ }
- return;
+ float3* recvPtr = GMX_THREAD_MPI ? remoteXPtr_ : &d_x_[atomOffset_];
+ communicateHaloData(d_sendBuf_, xSendSize_, sendRankX_, recvPtr, xRecvSize_, recvRankX_);
+
+ coordinateHaloLaunched_.markEvent(*haloStream_);
+
+ wallcycle_stop(wcycle_, WallCycleCounter::MoveX);
+
+ return &coordinateHaloLaunched_;
}
// The following method should be called after non-local buffer operations,
-// and before the local buffer operations. It operates in the non-local stream.
-void GpuHaloExchange::Impl::communicateHaloForces(bool accumulateForces)
+// and before the local buffer operations.
+void GpuHaloExchange::Impl::communicateHaloForces(bool accumulateForces,
+ FixedCapacityVector<GpuEventSynchronizer*, 2>* dependencyEvents)
{
- // Communicate halo data (in non-local stream)
- communicateHaloData(d_f_, HaloQuantity::HaloForces);
-
- float3 *d_f = d_f_;
+ // Consider time spent in communicateHaloData as Comm.F counter
+ // ToDo: We need further refinement here as communicateHaloData includes launch time for cudamemcpyasync
+ wallcycle_start(wcycle_, WallCycleCounter::MoveF);
- if (!accumulateForces)
+ while (!dependencyEvents->empty())
{
- //Clear local portion of force array (in local stream)
- cudaMemsetAsync(d_f, 0, numHomeAtoms_*sizeof(rvec), localStream_);
+ auto* dependency = dependencyEvents->back();
+ dependency->enqueueWaitEvent(*haloStream_);
+ dependencyEvents->pop_back();
}
- // ensure non-local stream waits for local stream, due to dependence on
- // the previous H2D copy of CPU forces (if accumulateForces is true)
- // or the above clearing.
- // TODO remove this dependency on localStream - edmine issue #3093
- GpuEventSynchronizer eventLocal;
- eventLocal.markEvent(localStream_);
- eventLocal.enqueueWaitEvent(nonLocalStream_);
+ float3* recvPtr = GMX_THREAD_MPI ? remoteFPtr_ : d_recvBuf_;
- //Unpack halo buffer into force array
+ // Communicate halo data
+ communicateHaloData(&(d_f_[atomOffset_]), fSendSize_, sendRankF_, recvPtr, fRecvSize_, recvRankF_);
+
+ wallcycle_stop(wcycle_, WallCycleCounter::MoveF);
+
+ wallcycle_start_nocount(wcycle_, WallCycleCounter::LaunchGpu);
+ wallcycle_sub_start(wcycle_, WallCycleSubCounter::LaunchGpuMoveF);
+
+ float3* d_f = d_f_;
+
+ // Unpack halo buffer into force array
KernelLaunchConfig config;
config.blockSize[0] = c_threadsPerBlock;
config.blockSize[1] = 1;
config.blockSize[2] = 1;
- config.gridSize[0] = (fRecvSize_+c_threadsPerBlock-1)/c_threadsPerBlock;
+ config.gridSize[0] = (fRecvSize_ + c_threadsPerBlock - 1) / c_threadsPerBlock;
config.gridSize[1] = 1;
config.gridSize[2] = 1;
config.sharedMemorySize = 0;
- config.stream = nonLocalStream_;
- const float3 *recvBuf = d_recvBuf_;
- const int *indexMap = d_indexMap_;
- const int size = fRecvSize_;
+ const float3* recvBuf = d_recvBuf_;
+ const int* indexMap = d_indexMap_;
+ const int size = fRecvSize_;
+
+ if (pulse_ > 0 || dd_->ndim > 1)
+ {
+ // We need to accumulate rather than set, since it is possible
+ // that, in this pulse/dim, a value could be written to a location
+ // corresponding to the halo region of a following pulse/dim.
+ accumulateForces = true;
+ }
if (size > 0)
{
- auto kernelFn = accumulateForces ? unpackRecvBufKernel<true> : unpackRecvBufKernel<false>;
+ auto kernelFn = accumulateForces ? unpackRecvBufKernel<true> : unpackRecvBufKernel<false>;
- const auto kernelArgs = prepareGpuKernelArguments(kernelFn, config, &d_f,
- &recvBuf, &indexMap,
- &size);
+ const auto kernelArgs =
+ prepareGpuKernelArguments(kernelFn, config, &d_f, &recvBuf, &indexMap, &size);
- launchGpuKernel(kernelFn, config, nullptr, "Domdec GPU Apply F Halo Exchange", kernelArgs);
+ launchGpuKernel(kernelFn, config, *haloStream_, nullptr, "Domdec GPU Apply F Halo Exchange", kernelArgs);
}
-}
+ fReadyOnDevice_.markEvent(*haloStream_);
-void GpuHaloExchange::Impl::communicateHaloData(float3 * d_ptr,
- HaloQuantity haloQuantity)
-{
-
- void * sendPtr;
- int sendSize;
- void * remotePtr;
- int sendRank;
- int recvRank;
+ wallcycle_sub_stop(wcycle_, WallCycleSubCounter::LaunchGpuMoveF);
+ wallcycle_stop(wcycle_, WallCycleCounter::LaunchGpu);
+}
- if (haloQuantity == HaloQuantity::HaloCoordinates)
+void GpuHaloExchange::Impl::communicateHaloData(float3* sendPtr,
+ int sendSize,
+ int sendRank,
+ float3* recvPtr,
+ int recvSize,
+ int recvRank)
+{
+ if (GMX_THREAD_MPI)
{
- sendPtr = static_cast<void*> (d_sendBuf_);
- sendSize = xSendSize_;
- remotePtr = remoteXPtr_;
- sendRank = sendRankX_;
- recvRank = recvRankX_;
-
-#if GMX_MPI
- //Wait for signal from receiving task that it is ready, and similarly send signal to task that will push data to this task
- char thisTaskIsReady, remoteTaskIsReady;
- MPI_Sendrecv(&thisTaskIsReady, sizeof(char), MPI_BYTE, recvRank, 0,
- &remoteTaskIsReady, sizeof(char), MPI_BYTE, sendRank, 0,
- mpi_comm_mysim_, MPI_STATUS_IGNORE);
-#endif
+ // no need to explicitly sync with GMX_THREAD_MPI as all operations are
+ // anyway launched in correct stream
+ communicateHaloDataWithCudaDirect(sendPtr, sendSize, sendRank, recvPtr, recvRank);
}
else
{
- sendPtr = static_cast<void*> (&(d_ptr[numHomeAtoms_]));
- sendSize = fSendSize_;
- remotePtr = remoteFPtr_;
- sendRank = sendRankF_;
- recvRank = recvRankF_;
+ communicateHaloDataWithCudaMPI(sendPtr, sendSize, sendRank, recvPtr, recvSize, recvRank);
+ }
+}
+
+void GpuHaloExchange::Impl::communicateHaloDataWithCudaMPI(float3* sendPtr,
+ int sendSize,
+ int sendRank,
+ float3* recvPtr,
+ int recvSize,
+ int recvRank)
+{
+ // no need to wait for haloDataReadyOnDevice event if this rank is not sending any data
+ if (sendSize > 0)
+ {
+ // wait for halo stream to complete all outstanding
+ // activities, to ensure that buffer is up-to-date in GPU memory
+ // before transferring to remote rank
+
+ // ToDo: Replace stream synchronize with event synchronize
+ haloStream_->synchronize();
}
- communicateHaloDataWithCudaDirect(sendPtr, sendSize, sendRank, remotePtr, recvRank);
+ // perform halo exchange directly in device buffers
+#if GMX_MPI
+ MPI_Request request;
+
+ // recv remote data into halo region
+ MPI_Irecv(recvPtr, recvSize * DIM, MPI_FLOAT, recvRank, 0, mpi_comm_mysim_, &request);
+
+ // send data to remote halo region
+ MPI_Send(sendPtr, sendSize * DIM, MPI_FLOAT, sendRank, 0, mpi_comm_mysim_);
+
+ MPI_Wait(&request, MPI_STATUS_IGNORE);
+#endif
}
-void GpuHaloExchange::Impl::communicateHaloDataWithCudaDirect(void *sendPtr,
- int sendSize,
- int sendRank,
- void *remotePtr,
- int recvRank)
+void GpuHaloExchange::Impl::communicateHaloDataWithCudaDirect(float3* sendPtr,
+ int sendSize,
+ int sendRank,
+ float3* remotePtr,
+ int recvRank)
{
- cudaError_t stat;
- cudaStream_t stream = nonLocalStream_;
+ cudaError_t stat;
// We asynchronously push data to remote rank. The remote
// destination pointer has already been set in the init fn. We
// send data to neighbor, if any data exists to send
if (sendSize > 0)
{
- stat = cudaMemcpyAsync(remotePtr, sendPtr, sendSize*DIM*sizeof(float), cudaMemcpyDeviceToDevice, stream);
+ stat = cudaMemcpyAsync(remotePtr,
+ sendPtr,
+ sendSize * DIM * sizeof(float),
+ cudaMemcpyDeviceToDevice,
+ haloStream_->stream());
+
CU_RET_ERR(stat, "cudaMemcpyAsync on GPU Domdec CUDA direct data transfer failed");
}
#if GMX_MPI
- //ensure pushed data has arrived before remote rank progresses
+ // ensure pushed data has arrived before remote rank progresses
// This rank records an event and sends it to the remote rank which has just been pushed data.
- // This rank recieves event from remote rank which has pushed data here, and enqueues that event to
- // its stream.
- GpuEventSynchronizer *haloDataTransferRemote;
-
- haloDataTransferLaunched_->markEvent(stream);
-
- MPI_Sendrecv(&haloDataTransferLaunched_, sizeof(GpuEventSynchronizer*), MPI_BYTE, sendRank, 0,
- &haloDataTransferRemote, sizeof(GpuEventSynchronizer*), MPI_BYTE, recvRank, 0,
- mpi_comm_mysim_, MPI_STATUS_IGNORE);
-
- haloDataTransferRemote->enqueueWaitEvent(stream);
+ // This rank recieves event from remote rank which has pushed data here, and enqueues that event
+ // to its stream.
+ GpuEventSynchronizer* haloDataTransferRemote;
+
+ GMX_ASSERT(haloDataTransferLaunched_ != nullptr,
+ "Halo exchange requires valid event to synchronize data transfer initiated in "
+ "remote rank");
+ haloDataTransferLaunched_->markEvent(*haloStream_);
+
+ MPI_Sendrecv(&haloDataTransferLaunched_,
+ sizeof(GpuEventSynchronizer*), //NOLINT(bugprone-sizeof-expression)
+ MPI_BYTE,
+ sendRank,
+ 0,
+ &haloDataTransferRemote,
+ sizeof(GpuEventSynchronizer*), //NOLINT(bugprone-sizeof-expression)
+ MPI_BYTE,
+ recvRank,
+ 0,
+ mpi_comm_mysim_,
+ MPI_STATUS_IGNORE);
+
+ haloDataTransferRemote->enqueueWaitEvent(*haloStream_);
#else
GMX_UNUSED_VALUE(sendRank);
GMX_UNUSED_VALUE(recvRank);
#endif
+}
+GpuEventSynchronizer* GpuHaloExchange::Impl::getForcesReadyOnDeviceEvent()
+{
+ return &fReadyOnDevice_;
}
/*! \brief Create Domdec GPU object */
-GpuHaloExchange::Impl::Impl(gmx_domdec_t *dd,
- MPI_Comm mpi_comm_mysim,
- void * localStream,
- void * nonLocalStream,
- void * coordinatesOnDeviceEvent)
- : dd_(dd),
- sendRankX_(dd->neighbor[0][1]),
- recvRankX_(dd->neighbor[0][0]),
- sendRankF_(dd->neighbor[0][0]),
- recvRankF_(dd->neighbor[0][1]),
- usePBC_(dd->ci[dd->dim[0]] == 0),
- haloDataTransferLaunched_(new GpuEventSynchronizer()),
- mpi_comm_mysim_(mpi_comm_mysim),
- localStream_(*static_cast<cudaStream_t*> (localStream)),
- nonLocalStream_(*static_cast<cudaStream_t*> (nonLocalStream)),
- coordinatesOnDeviceEvent_(static_cast<GpuEventSynchronizer*> (coordinatesOnDeviceEvent))
+GpuHaloExchange::Impl::Impl(gmx_domdec_t* dd,
+ int dimIndex,
+ MPI_Comm mpi_comm_mysim,
+ const DeviceContext& deviceContext,
+ int pulse,
+ gmx_wallcycle* wcycle) :
+ dd_(dd),
+ sendRankX_(dd->neighbor[dimIndex][1]),
+ recvRankX_(dd->neighbor[dimIndex][0]),
+ sendRankF_(dd->neighbor[dimIndex][0]),
+ recvRankF_(dd->neighbor[dimIndex][1]),
+ usePBC_(dd->ci[dd->dim[dimIndex]] == 0),
+ haloDataTransferLaunched_(GMX_THREAD_MPI ? new GpuEventSynchronizer() : nullptr),
+ mpi_comm_mysim_(mpi_comm_mysim),
+ deviceContext_(deviceContext),
+ haloStream_(new DeviceStream(deviceContext, DeviceStreamPriority::High, false)),
+ dimIndex_(dimIndex),
+ pulse_(pulse),
+ wcycle_(wcycle)
{
-
- GMX_RELEASE_ASSERT(GMX_THREAD_MPI, "GPU Halo exchange is currently only supported with thread-MPI enabled");
-
- if (dd->ndim > 1)
- {
- gmx_fatal(FARGS, "Error: dd->ndim > 1 is not yet supported in GPU halo exchange");
- }
-
if (usePBC_ && dd->unitCellInfo.haveScrewPBC)
{
gmx_fatal(FARGS, "Error: screw is not yet supported in GPU halo exchange\n");
changePinningPolicy(&h_indexMap_, gmx::PinningPolicy::PinnedIfSupported);
- allocateDeviceBuffer(&d_fShift_, 1, nullptr);
-
+ allocateDeviceBuffer(&d_fShift_, 1, deviceContext_);
}
GpuHaloExchange::Impl::~Impl()
delete haloDataTransferLaunched_;
}
-GpuHaloExchange::GpuHaloExchange(gmx_domdec_t *dd,
- MPI_Comm mpi_comm_mysim,
- void *localStream,
- void *nonLocalStream,
- void *coordinatesOnDeviceEvent)
- : impl_(new Impl(dd, mpi_comm_mysim, localStream, nonLocalStream, coordinatesOnDeviceEvent))
+GpuHaloExchange::GpuHaloExchange(gmx_domdec_t* dd,
+ int dimIndex,
+ MPI_Comm mpi_comm_mysim,
+ const DeviceContext& deviceContext,
+ int pulse,
+ gmx_wallcycle* wcycle) :
+ impl_(new Impl(dd, dimIndex, mpi_comm_mysim, deviceContext, pulse, wcycle))
{
}
+GpuHaloExchange::GpuHaloExchange(GpuHaloExchange&&) noexcept = default;
+
+GpuHaloExchange& GpuHaloExchange::operator=(GpuHaloExchange&& other) noexcept
+{
+ std::swap(impl_, other.impl_);
+ return *this;
+}
+
GpuHaloExchange::~GpuHaloExchange() = default;
-void GpuHaloExchange::reinitHalo(DeviceBuffer<float> d_coordinatesBuffer,
- DeviceBuffer<float> d_forcesBuffer)
+void GpuHaloExchange::reinitHalo(DeviceBuffer<RVec> d_coordinatesBuffer, DeviceBuffer<RVec> d_forcesBuffer)
{
- impl_->reinitHalo(reinterpret_cast<float3*>(d_coordinatesBuffer), reinterpret_cast<float3*>(d_forcesBuffer));
+ impl_->reinitHalo(asFloat3(d_coordinatesBuffer), asFloat3(d_forcesBuffer));
}
-void GpuHaloExchange::communicateHaloCoordinates(const matrix box)
+GpuEventSynchronizer* GpuHaloExchange::communicateHaloCoordinates(const matrix box,
+ GpuEventSynchronizer* dependencyEvent)
{
- impl_->communicateHaloCoordinates(box);
+ return impl_->communicateHaloCoordinates(box, dependencyEvent);
}
-void GpuHaloExchange::communicateHaloForces(bool accumulateForces)
+void GpuHaloExchange::communicateHaloForces(bool accumulateForces,
+ FixedCapacityVector<GpuEventSynchronizer*, 2>* dependencyEvents)
{
- impl_->communicateHaloForces(accumulateForces);
+ impl_->communicateHaloForces(accumulateForces, dependencyEvents);
}
-} //namespace gmx
+GpuEventSynchronizer* GpuHaloExchange::getForcesReadyOnDeviceEvent()
+{
+ return impl_->getForcesReadyOnDeviceEvent();
+}
+} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff