/* -------------------------------------------------------------------------- * * 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) 2013-2022 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * * Permission is hereby granted, free of charge, to any person obtaining a * * copy of this software and associated documentation files (the "Software"), * * to deal in the Software without restriction, including without limitation * * the rights to use, copy, modify, merge, publish, distribute, sublicense, * * and/or sell copies of the Software, and to permit persons to whom the * * Software is furnished to do so, subject to the following conditions: * * * * The above copyright notice and this permission notice shall be included in * * all copies or substantial portions of the Software. * * * * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * * USE OR OTHER DEALINGS IN THE SOFTWARE. * * -------------------------------------------------------------------------- */ #include "CpuPlatform.h" #include "CpuKernelFactory.h" #include "CpuKernels.h" #include "CpuSETTLE.h" #include "ReferenceConstraints.h" #include "openmm/OpenMMException.h" #include "openmm/internal/hardware.h" #include "openmm/internal/vectorize.h" #include #include #include using namespace OpenMM; using namespace std; #ifdef OPENMM_CPU_BUILDING_STATIC_LIBRARY extern "C" void registerCpuPlatform() { if (CpuPlatform::isProcessorSupported()) Platform::registerPlatform(new CpuPlatform()); } #else extern "C" OPENMM_EXPORT_CPU void registerPlatforms() { // Only register this platform if the CPU supports SSE 4.1. if (CpuPlatform::isProcessorSupported()) Platform::registerPlatform(new CpuPlatform()); } #endif map CpuPlatform::contextData; CpuPlatform::CpuPlatform() { deprecatedPropertyReplacements["CpuThreads"] = CpuThreads(); CpuKernelFactory* factory = new CpuKernelFactory(); registerKernelFactory(CalcForcesAndEnergyKernel::Name(), factory); registerKernelFactory(CalcHarmonicAngleForceKernel::Name(), factory); registerKernelFactory(CalcPeriodicTorsionForceKernel::Name(), factory); registerKernelFactory(CalcRBTorsionForceKernel::Name(), factory); registerKernelFactory(CalcNonbondedForceKernel::Name(), factory); registerKernelFactory(CalcCustomNonbondedForceKernel::Name(), factory); registerKernelFactory(CalcCustomManyParticleForceKernel::Name(), factory); registerKernelFactory(CalcGBSAOBCForceKernel::Name(), factory); registerKernelFactory(CalcCustomGBForceKernel::Name(), factory); registerKernelFactory(CalcGayBerneForceKernel::Name(), factory); registerKernelFactory(IntegrateLangevinStepKernel::Name(), factory); registerKernelFactory(IntegrateLangevinMiddleStepKernel::Name(), factory); platformProperties.push_back(CpuThreads()); platformProperties.push_back(CpuDeterministicForces()); int threads = getNumProcessors(); char* threadsEnv = getenv("OPENMM_CPU_THREADS"); if (threadsEnv != NULL) stringstream(threadsEnv) >> threads; stringstream defaultThreads; defaultThreads << threads; setPropertyDefaultValue(CpuThreads(), defaultThreads.str()); setPropertyDefaultValue(CpuDeterministicForces(), "false"); } const string& CpuPlatform::getPropertyValue(const Context& context, const string& property) const { const ContextImpl& impl = getContextImpl(context); const PlatformData& data = getPlatformData(impl); string propertyName = property; if (deprecatedPropertyReplacements.find(property) != deprecatedPropertyReplacements.end()) propertyName = deprecatedPropertyReplacements.find(property)->second; map::const_iterator value = data.propertyValues.find(propertyName); if (value != data.propertyValues.end()) return value->second; return ReferencePlatform::getPropertyValue(context, property); } double CpuPlatform::getSpeed() const { return 10; } bool CpuPlatform::supportsDoublePrecision() const { return false; } bool CpuPlatform::isProcessorSupported() { return isVec4Supported(); } void CpuPlatform::contextCreated(ContextImpl& context, const map& properties) const { ReferencePlatform::contextCreated(context, properties); const string& threadsPropValue = (properties.find(CpuThreads()) == properties.end() ? getPropertyDefaultValue(CpuThreads()) : properties.find(CpuThreads())->second); string deterministicForcesValue = (properties.find(CpuDeterministicForces()) == properties.end() ? getPropertyDefaultValue(CpuDeterministicForces()) : properties.find(CpuDeterministicForces())->second); int numThreads; stringstream(threadsPropValue) >> numThreads; transform(deterministicForcesValue.begin(), deterministicForcesValue.end(), deterministicForcesValue.begin(), ::tolower); bool deterministicForces = (deterministicForcesValue == "true"); PlatformData* data = new PlatformData(context.getSystem().getNumParticles(), numThreads, deterministicForces); contextData[&context] = data; ReferenceConstraints& constraints = *(ReferenceConstraints*) reinterpret_cast(context.getPlatformData())->constraints; if (constraints.settle != NULL) { CpuSETTLE* parallelSettle = new CpuSETTLE(context.getSystem(), *(ReferenceSETTLEAlgorithm*) constraints.settle, data->threads); delete constraints.settle; constraints.settle = parallelSettle; } } void CpuPlatform::contextDestroyed(ContextImpl& context) const { PlatformData* data = contextData[&context]; delete data; contextData.erase(&context); ReferencePlatform::PlatformData* refPlatformData = reinterpret_cast(context.getPlatformData()); delete refPlatformData; } CpuPlatform::PlatformData& CpuPlatform::getPlatformData(ContextImpl& context) { return *contextData[&context]; } const CpuPlatform::PlatformData& CpuPlatform::getPlatformData(const ContextImpl& context) { return *contextData[&context]; } CpuPlatform::PlatformData::PlatformData(int numParticles, int numThreads, bool deterministicForces) : posq(4*numParticles), threads(numThreads), deterministicForces(deterministicForces), numParticles(numParticles), neighborList(NULL), cutoff(0.0), paddedCutoff(0.0), anyExclusions(false), currentPosqIndex(-1), nextPosqIndex(0) { numThreads = threads.getNumThreads(); threadForce.resize(numThreads); for (int i = 0; i < numThreads; i++) threadForce[i].resize(4*numParticles); isPeriodic = false; stringstream threadsProperty; threadsProperty << numThreads; propertyValues[CpuThreads()] = threadsProperty.str(); propertyValues[CpuDeterministicForces()] = deterministicForces ? "true" : "false"; } CpuPlatform::PlatformData::~PlatformData() { if (neighborList != NULL) delete neighborList; } void CpuPlatform::PlatformData::requestNeighborList(double cutoffDistance, double padding, bool useExclusions, const vector >& exclusionList) { if (neighborList == NULL) { neighborList = new CpuNeighborList(getVectorWidth()); if (cutoffDistance == 0.0) neighborList->createDenseNeighborList(numParticles, exclusionList); } else if ((cutoffDistance == 0.0) != (cutoff == 0.0)) throw OpenMMException("All nonbonded Forces must agree on whether to apply a cutoff"); if (cutoffDistance > cutoff) cutoff = cutoffDistance; if (cutoffDistance+padding > paddedCutoff) paddedCutoff = cutoffDistance+padding; if (useExclusions) { if (anyExclusions && exclusions != exclusionList) throw OpenMMException("All Forces must have identical exclusions"); else { exclusions = exclusionList; anyExclusions = true; } } else if (!anyExclusions) exclusions = exclusionList; } int CpuPlatform::PlatformData::requestPosqIndex() { return nextPosqIndex++; }