/* -------------------------------------------------------------------------- * * 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. * * 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 . * * -------------------------------------------------------------------------- */ #ifdef _MSC_VER // Prevent Windows from defining macros that interfere with other code. #define NOMINMAX #endif #include "OpenCLSort.h" #include "OpenCLKernelSources.h" #include #include using namespace OpenMM; using namespace std; OpenCLSort::OpenCLSort(OpenCLContext& context, SortTrait* trait, unsigned int length) : context(context), trait(trait), dataLength(length) { // Create kernels. std::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(); cl::Program program = context.createProgram(context.replaceStrings(OpenCLKernelSources::sort, replacements)); shortListKernel = cl::Kernel(program, "sortShortList"); shortList2Kernel = cl::Kernel(program, "sortShortList2"); computeRangeKernel = cl::Kernel(program, "computeRange"); assignElementsKernel = cl::Kernel(program, "assignElementsToBuckets"); computeBucketPositionsKernel = cl::Kernel(program, "computeBucketPositions"); copyToBucketsKernel = cl::Kernel(program, "copyDataToBuckets"); sortBucketsKernel = cl::Kernel(program, "sortBuckets"); // Work out the work group sizes for various kernels. unsigned int maxGroupSize = std::min(256, (int) context.getDevice().getInfo()); int maxSharedMem = context.getDevice().getInfo(); unsigned int maxLocalBuffer = (unsigned int) ((maxSharedMem/trait->getDataSize())/2); unsigned int maxRangeSize = std::min(maxGroupSize, (unsigned int) computeRangeKernel.getWorkGroupInfo(context.getDevice())); unsigned int maxPositionsSize = std::min(maxGroupSize, (unsigned int) computeBucketPositionsKernel.getWorkGroupInfo(context.getDevice())); unsigned int maxShortListSize = shortListKernel.getWorkGroupInfo(context.getDevice()); // On Qualcomm's OpenCL, it's essential to check against maxShortListSize. Otherwise you get a crash. // But AMD's OpenCL returns an inappropriately small value for it that is much shorter than the actual // maximum, so including the check hurts performance. For the moment I'm going to just comment it out. // If we officially support Qualcomm in the future, we'll need to do something better. isShortList = (length <= maxLocalBuffer/* && length < maxShortListSize*/ || length <= OpenCLContext::ThreadBlockSize*context.getNumThreadBlocks()); for (rangeKernelSize = 1; rangeKernelSize*2 <= maxRangeSize; rangeKernelSize *= 2) ; positionsKernelSize = std::min(rangeKernelSize, maxPositionsSize); sortKernelSize = (isShortList ? rangeKernelSize : rangeKernelSize/2); 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.initialize(context, 2, 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"); } OpenCLSort::~OpenCLSort() { delete trait; } void OpenCLSort::sort(OpenCLArray& data) { if (data.getSize() != dataLength || data.getElementSize() != trait->getDataSize()) throw OpenMMException("OpenCLSort 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 <= OpenCLContext::ThreadBlockSize*context.getNumThreadBlocks()) { shortList2Kernel.setArg(0, data.getDeviceBuffer()); shortList2Kernel.setArg(1, buckets.getDeviceBuffer()); shortList2Kernel.setArg(2, dataLength); context.executeKernel(shortList2Kernel, dataLength); buckets.copyTo(data); } else { shortListKernel.setArg(0, data.getDeviceBuffer()); shortListKernel.setArg(1, dataLength); shortListKernel.setArg(2, dataLength*trait->getDataSize(), NULL); context.executeKernel(shortListKernel, sortKernelSize, sortKernelSize); } } else { // Compute the range of data values. unsigned int numBuckets = bucketOffset.getSize(); computeRangeKernel.setArg(0, data.getDeviceBuffer()); computeRangeKernel.setArg(1, data.getSize()); computeRangeKernel.setArg(2, dataRange.getDeviceBuffer()); computeRangeKernel.setArg(3, rangeKernelSize*trait->getKeySize(), NULL); computeRangeKernel.setArg(4, rangeKernelSize*trait->getKeySize(), NULL); computeRangeKernel.setArg(5, numBuckets); computeRangeKernel.setArg(6, bucketOffset.getDeviceBuffer()); context.executeKernel(computeRangeKernel, rangeKernelSize, rangeKernelSize); // Assign array elements to buckets. assignElementsKernel.setArg(0, data.getDeviceBuffer()); assignElementsKernel.setArg(1, data.getSize()); assignElementsKernel.setArg(2, numBuckets); assignElementsKernel.setArg(3, dataRange.getDeviceBuffer()); assignElementsKernel.setArg(4, bucketOffset.getDeviceBuffer()); assignElementsKernel.setArg(5, bucketOfElement.getDeviceBuffer()); assignElementsKernel.setArg(6, offsetInBucket.getDeviceBuffer()); context.executeKernel(assignElementsKernel, data.getSize()); // Compute the position of each bucket. computeBucketPositionsKernel.setArg(0, numBuckets); computeBucketPositionsKernel.setArg(1, bucketOffset.getDeviceBuffer()); computeBucketPositionsKernel.setArg(2, positionsKernelSize*sizeof(cl_int), NULL); context.executeKernel(computeBucketPositionsKernel, positionsKernelSize, positionsKernelSize); // Copy the data into the buckets. copyToBucketsKernel.setArg(0, data.getDeviceBuffer()); copyToBucketsKernel.setArg(1, buckets.getDeviceBuffer()); copyToBucketsKernel.setArg(2, data.getSize()); copyToBucketsKernel.setArg(3, bucketOffset.getDeviceBuffer()); copyToBucketsKernel.setArg(4, bucketOfElement.getDeviceBuffer()); copyToBucketsKernel.setArg(5, offsetInBucket.getDeviceBuffer()); context.executeKernel(copyToBucketsKernel, data.getSize()); // Sort each bucket. sortBucketsKernel.setArg(0, data.getDeviceBuffer()); sortBucketsKernel.setArg(1, buckets.getDeviceBuffer()); sortBucketsKernel.setArg(2, numBuckets); sortBucketsKernel.setArg(3, bucketOffset.getDeviceBuffer()); sortBucketsKernel.setArg(4, sortKernelSize*trait->getDataSize(), NULL); context.executeKernel(sortBucketsKernel, ((data.getSize()+sortKernelSize-1)/sortKernelSize)*sortKernelSize, sortKernelSize); } }