/* -------------------------------------------------------------------------- * * 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) 2010-2012 Stanford University and the Authors. * * Authors: Peter Eastman * * 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 "CudaSort.h" #include "CudaKernelSources.h" #include using namespace OpenMM; using namespace std; CudaSort::CudaSort(CudaContext& context, SortTrait* trait, unsigned int length) : context(context), trait(trait), dataRange(NULL), bucketOfElement(NULL), offsetInBucket(NULL), bucketOffset(NULL), buckets(NULL), dataLength(length) { // 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(); CUmodule module = context.createModule(context.replaceStrings(CudaKernelSources::sort, replacements)); shortListKernel = context.getKernel(module, "sortShortList"); 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 maxBlockSize; cuDeviceGetAttribute(&maxBlockSize, CU_DEVICE_ATTRIBUTE_MAX_BLOCK_DIM_X, context.getDevice()); int maxSharedMem; cuDeviceGetAttribute(&maxSharedMem, CU_DEVICE_ATTRIBUTE_MAX_SHARED_MEMORY_PER_BLOCK, context.getDevice()); unsigned int maxLocalBuffer = (unsigned int) ((maxSharedMem/trait->getDataSize())/2); isShortList = (length <= maxLocalBuffer); for (rangeKernelSize = 1; rangeKernelSize*2 <= maxBlockSize; rangeKernelSize *= 2) ; positionsKernelSize = rangeKernelSize; sortKernelSize = (isShortList ? rangeKernelSize/2 : rangeKernelSize/4); if (rangeKernelSize > length) rangeKernelSize = length; if (sortKernelSize > maxLocalBuffer) sortKernelSize = maxLocalBuffer; unsigned int targetBucketSize = sortKernelSize/2; unsigned int numBuckets = length/targetBucketSize; if (numBuckets < 1) numBuckets = 1; if (positionsKernelSize > numBuckets) positionsKernelSize = numBuckets; // Create workspace arrays. if (!isShortList) { dataRange = new CudaArray(context, 2, trait->getKeySize(), "sortDataRange"); bucketOffset = CudaArray::create(context, numBuckets, "bucketOffset"); bucketOfElement = CudaArray::create(context, length, "bucketOfElement"); offsetInBucket = CudaArray::create(context, length, "offsetInBucket"); buckets = new CudaArray(context, length, trait->getDataSize(), "buckets"); } } CudaSort::~CudaSort() { delete trait; if (dataRange != NULL) delete dataRange; if (bucketOfElement != NULL) delete bucketOfElement; if (offsetInBucket != NULL) delete offsetInBucket; if (bucketOffset != NULL) delete bucketOffset; if (buckets != NULL) delete buckets; } void CudaSort::sort(CudaArray& data) { if (data.getSize() != dataLength || data.getElementSize() != trait->getDataSize()) throw OpenMMException("CudaSort called with different data size"); if (data.getSize() == 0) return; if (isShortList) { // We can use a simpler sort kernel that does the entire operation at once in local memory. void* sortArgs[] = {&data.getDevicePointer(), &dataLength}; context.executeKernel(shortListKernel, sortArgs, sortKernelSize, sortKernelSize, dataLength*trait->getDataSize()); } else { // Compute the range of data values. void* rangeArgs[] = {&data.getDevicePointer(), &dataLength, &dataRange->getDevicePointer()}; context.executeKernel(computeRangeKernel, rangeArgs, rangeKernelSize, rangeKernelSize, rangeKernelSize*trait->getKeySize()); // Assign array elements to buckets. unsigned int numBuckets = bucketOffset->getSize(); context.clearBuffer(*bucketOffset); void* elementsArgs[] = {&data.getDevicePointer(), &dataLength, &numBuckets, &dataRange->getDevicePointer(), &bucketOffset->getDevicePointer(), &bucketOfElement->getDevicePointer(), &offsetInBucket->getDevicePointer()}; context.executeKernel(assignElementsKernel, elementsArgs, data.getSize()); // Compute the position of each bucket. void* computeArgs[] = {&numBuckets, &bucketOffset->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(), &numBuckets, &bucketOffset->getDevicePointer()}; context.executeKernel(sortBucketsKernel, sortArgs, ((data.getSize()+sortKernelSize-1)/sortKernelSize)*sortKernelSize, sortKernelSize, sortKernelSize*trait->getDataSize()); } }