/* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit originating from * * Simbios, the NIH National Center for Physics-Based Simulation of * * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * * Portions copyright (c) 2010-2018 Stanford University and the Authors. * * Portions copyright (c) 2020-2023 Advanced Micro Devices, Inc. * * Authors: Peter Eastman, Nicholas Curtis * * Contributors: * * * * This program is free software: you can redistribute it and/or modify * * it under the terms of the GNU Lesser General Public License as published * * by the Free Software Foundation, either version 3 of the License, or * * (at your option) any later version. * * * * This program is distributed in the hope that it will be useful, * * but WITHOUT ANY WARRANTY; without even the implied warranty of * * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * * GNU Lesser General Public License for more details. * * * * You should have received a copy of the GNU Lesser General Public License * * along with this program. If not, see . * * -------------------------------------------------------------------------- */ #include "HipSort.h" #include "HipKernelSources.h" #include #include using namespace OpenMM; using namespace std; HipSort::HipSort(HipContext& context, SortTrait* trait, unsigned int length, bool uniform) : context(context), trait(trait), dataLength(length), uniform(uniform) { // Create kernels. map replacements; replacements["DATA_TYPE"] = trait->getDataType(); replacements["KEY_TYPE"] = trait->getKeyType(); replacements["SORT_KEY"] = trait->getSortKey(); replacements["MIN_KEY"] = trait->getMinKey(); replacements["MAX_KEY"] = trait->getMaxKey(); replacements["MAX_VALUE"] = trait->getMaxValue(); hipModule_t module = context.createModule(context.replaceStrings(HipKernelSources::sort, replacements)); shortListKernel = context.getKernel(module, "sortShortList"); shortList2Kernel = context.getKernel(module, "sortShortList2"); computeRangeKernel = context.getKernel(module, "computeRange"); assignElementsKernel = context.getKernel(module, "assignElementsToBuckets"); computeBucketPositionsKernel = context.getKernel(module, "computeBucketPositions"); copyToBucketsKernel = context.getKernel(module, "copyDataToBuckets"); sortBucketsKernel = context.getKernel(module, "sortBuckets"); // Work out the work group sizes for various kernels. int maxSharedMem; hipDeviceGetAttribute(&maxSharedMem, hipDeviceAttributeMaxSharedMemoryPerBlock, context.getDevice()); int maxLocalBuffer = (maxSharedMem/trait->getDataSize())/2; int maxShortList = min(3000, max(maxLocalBuffer, HipContext::ThreadBlockSize*context.getNumThreadBlocks())); isShortList = (length <= maxShortList); sortKernelSize = 256; rangeKernelSize = 256; if (rangeKernelSize > length) rangeKernelSize = length; rangeKernelBlocks = (length + rangeKernelSize - 1) / rangeKernelSize; if (sortKernelSize > maxLocalBuffer) sortKernelSize = maxLocalBuffer; unsigned int targetBucketSize = uniform ? sortKernelSize/2 : sortKernelSize/8; unsigned int numBuckets = length/targetBucketSize; if (numBuckets < 1) numBuckets = 1; // computeBucketPositions is executed as a single work group so larger block size is faster. positionsKernelSize = 1024; if (positionsKernelSize > numBuckets) positionsKernelSize = numBuckets; // Create workspace arrays. if (!isShortList) { counters.initialize(context, 1, "counters"); unsigned int zero = 0; counters.upload(&zero); dataRange.initialize(context, 2*rangeKernelBlocks, trait->getKeySize(), "sortDataRange"); bucketOffset.initialize(context, numBuckets, "bucketOffset"); bucketOfElement.initialize(context, length, "bucketOfElement"); offsetInBucket.initialize(context, length, "offsetInBucket"); } buckets.initialize(context, length, trait->getDataSize(), "buckets"); } HipSort::~HipSort() { delete trait; } void HipSort::sort(HipArray& data) { if (data.getSize() != dataLength || data.getElementSize() != trait->getDataSize()) throw OpenMMException("HipSort called with different data size"); if (data.getSize() == 0) return; if (isShortList) { // We can use a simpler sort kernel that does the entire operation in one kernel. if (dataLength <= HipContext::ThreadBlockSize*context.getNumThreadBlocks()) { void* sortArgs[] = {&data.getDevicePointer(), &buckets.getDevicePointer(), &dataLength}; context.executeKernel(shortList2Kernel, sortArgs, dataLength, HipContext::ThreadBlockSize, HipContext::ThreadBlockSize*trait->getKeySize()); buckets.copyTo(data); } else { void* sortArgs[] = {&data.getDevicePointer(), &dataLength}; context.executeKernel(shortListKernel, sortArgs, sortKernelSize, sortKernelSize, dataLength*trait->getDataSize()); } } else { // Compute the range of data values. unsigned int numBuckets = bucketOffset.getSize(); void* rangeArgs[] = {&data.getDevicePointer(), &dataLength, &dataRange.getDevicePointer(), &numBuckets, &bucketOffset.getDevicePointer(), &counters.getDevicePointer()}; context.executeKernel(computeRangeKernel, rangeArgs, rangeKernelBlocks*rangeKernelSize, rangeKernelSize, 2*rangeKernelSize*trait->getKeySize()); // Assign array elements to buckets. void* elementsArgs[] = {&data.getDevicePointer(), &dataLength, &numBuckets, &dataRange.getDevicePointer(), &bucketOffset.getDevicePointer(), &bucketOfElement.getDevicePointer(), &offsetInBucket.getDevicePointer()}; context.executeKernel(assignElementsKernel, elementsArgs, data.getSize(), 128); // Compute the position of each bucket. void* computeArgs[] = {&numBuckets, &bucketOffset.getDevicePointer(), &counters.getDevicePointer()}; context.executeKernel(computeBucketPositionsKernel, computeArgs, positionsKernelSize, positionsKernelSize, positionsKernelSize*sizeof(int)); // Copy the data into the buckets. void* copyArgs[] = {&data.getDevicePointer(), &buckets.getDevicePointer(), &dataLength, &bucketOffset.getDevicePointer(), &bucketOfElement.getDevicePointer(), &offsetInBucket.getDevicePointer()}; context.executeKernel(copyToBucketsKernel, copyArgs, data.getSize()); // Sort each bucket. void* sortArgs[] = {&data.getDevicePointer(), &buckets.getDevicePointer(), &bucketOffset.getDevicePointer()}; context.executeKernelFlat(sortBucketsKernel, sortArgs, numBuckets*sortKernelSize, sortKernelSize, sortKernelSize*trait->getDataSize()); } }