/* -------------------------------------------------------------------------- * * 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) 2008 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 "OpenCLContext.h" #include "OpenCLPlatform.h" #include "OpenCLKernelFactory.h" #include "OpenCLKernels.h" #include "openmm/internal/ContextImpl.h" #include "openmm/Context.h" #include "openmm/System.h" #include #include #include #ifdef __APPLE__ #include "sys/sysctl.h" #endif using namespace OpenMM; using namespace std; #ifdef OPENMM_OPENCL_BUILDING_STATIC_LIBRARY extern "C" void registerOpenCLPlatform() { if (OpenCLPlatform::isPlatformSupported()) Platform::registerPlatform(new OpenCLPlatform()); } #else extern "C" OPENMM_EXPORT_OPENCL void registerPlatforms() { if (OpenCLPlatform::isPlatformSupported()) Platform::registerPlatform(new OpenCLPlatform()); } #endif OpenCLPlatform::OpenCLPlatform() { OpenCLKernelFactory* factory = new OpenCLKernelFactory(); registerKernelFactory(CalcForcesAndEnergyKernel::Name(), factory); registerKernelFactory(UpdateStateDataKernel::Name(), factory); registerKernelFactory(ApplyConstraintsKernel::Name(), factory); registerKernelFactory(VirtualSitesKernel::Name(), factory); registerKernelFactory(CalcHarmonicBondForceKernel::Name(), factory); registerKernelFactory(CalcCustomBondForceKernel::Name(), factory); registerKernelFactory(CalcHarmonicAngleForceKernel::Name(), factory); registerKernelFactory(CalcCustomAngleForceKernel::Name(), factory); registerKernelFactory(CalcPeriodicTorsionForceKernel::Name(), factory); registerKernelFactory(CalcRBTorsionForceKernel::Name(), factory); registerKernelFactory(CalcCMAPTorsionForceKernel::Name(), factory); registerKernelFactory(CalcCustomTorsionForceKernel::Name(), factory); registerKernelFactory(CalcNonbondedForceKernel::Name(), factory); registerKernelFactory(CalcCustomNonbondedForceKernel::Name(), factory); registerKernelFactory(CalcGBSAOBCForceKernel::Name(), factory); registerKernelFactory(CalcCustomGBForceKernel::Name(), factory); registerKernelFactory(CalcCustomExternalForceKernel::Name(), factory); registerKernelFactory(CalcCustomHbondForceKernel::Name(), factory); registerKernelFactory(CalcCustomCompoundBondForceKernel::Name(), factory); registerKernelFactory(CalcCustomManyParticleForceKernel::Name(), factory); registerKernelFactory(IntegrateVerletStepKernel::Name(), factory); registerKernelFactory(IntegrateLangevinStepKernel::Name(), factory); registerKernelFactory(IntegrateBrownianStepKernel::Name(), factory); registerKernelFactory(IntegrateVariableVerletStepKernel::Name(), factory); registerKernelFactory(IntegrateVariableLangevinStepKernel::Name(), factory); registerKernelFactory(IntegrateCustomStepKernel::Name(), factory); registerKernelFactory(ApplyAndersenThermostatKernel::Name(), factory); registerKernelFactory(ApplyMonteCarloBarostatKernel::Name(), factory); registerKernelFactory(RemoveCMMotionKernel::Name(), factory); platformProperties.push_back(OpenCLDeviceIndex()); platformProperties.push_back(OpenCLDeviceName()); platformProperties.push_back(OpenCLPlatformIndex()); platformProperties.push_back(OpenCLPlatformName()); platformProperties.push_back(OpenCLPrecision()); platformProperties.push_back(OpenCLUseCpuPme()); setPropertyDefaultValue(OpenCLDeviceIndex(), ""); setPropertyDefaultValue(OpenCLDeviceName(), ""); setPropertyDefaultValue(OpenCLPlatformIndex(), ""); setPropertyDefaultValue(OpenCLPlatformName(), ""); setPropertyDefaultValue(OpenCLPrecision(), "single"); setPropertyDefaultValue(OpenCLUseCpuPme(), "false"); } double OpenCLPlatform::getSpeed() const { return 50; } bool OpenCLPlatform::supportsDoublePrecision() const { return true; } bool OpenCLPlatform::isPlatformSupported() { // Return false for OpenCL implementations that are known // to be buggy (Apple OSX since 10.7.5) #ifdef __APPLE__ char str[256]; size_t size = sizeof(str); int ret = sysctlbyname("kern.osrelease", str, &size, NULL, 0); if (ret != 0) return false; int major, minor, micro; if (sscanf(str, "%d.%d.%d", &major, &minor, µ) != 3) return false; if ((major > 11) || (major == 11 && minor > 4) || (major == 11 && minor == 4 && micro >= 2)) // 11.4.2 is the darwin release corresponding to OSX 10.7.5, which is the // point at which a number of serious bugs were introduced into the // Apple OpenCL libraries, resulting in catistrophically incorrect MD simulations // (see https://github.com/SimTk/openmm/issues/395 for example). Once a fix is released, // this version check should be updated. return false; #endif return true; } const string& OpenCLPlatform::getPropertyValue(const Context& context, const string& property) const { const ContextImpl& impl = getContextImpl(context); const PlatformData* data = reinterpret_cast(impl.getPlatformData()); map::const_iterator value = data->propertyValues.find(property); if (value != data->propertyValues.end()) return value->second; return Platform::getPropertyValue(context, property); } void OpenCLPlatform::setPropertyValue(Context& context, const string& property, const string& value) const { } void OpenCLPlatform::contextCreated(ContextImpl& context, const map& properties) const { const string& platformPropValue = (properties.find(OpenCLPlatformIndex()) == properties.end() ? getPropertyDefaultValue(OpenCLPlatformIndex()) : properties.find(OpenCLPlatformIndex())->second); const string& devicePropValue = (properties.find(OpenCLDeviceIndex()) == properties.end() ? getPropertyDefaultValue(OpenCLDeviceIndex()) : properties.find(OpenCLDeviceIndex())->second); string precisionPropValue = (properties.find(OpenCLPrecision()) == properties.end() ? getPropertyDefaultValue(OpenCLPrecision()) : properties.find(OpenCLPrecision())->second); string cpuPmePropValue = (properties.find(OpenCLUseCpuPme()) == properties.end() ? getPropertyDefaultValue(OpenCLUseCpuPme()) : properties.find(OpenCLUseCpuPme())->second); transform(precisionPropValue.begin(), precisionPropValue.end(), precisionPropValue.begin(), ::tolower); transform(cpuPmePropValue.begin(), cpuPmePropValue.end(), cpuPmePropValue.begin(), ::tolower); vector pmeKernelName; pmeKernelName.push_back(CalcPmeReciprocalForceKernel::Name()); if (!supportsKernels(pmeKernelName)) cpuPmePropValue = "false"; context.setPlatformData(new PlatformData(context.getSystem(), platformPropValue, devicePropValue, precisionPropValue, cpuPmePropValue)); } void OpenCLPlatform::contextDestroyed(ContextImpl& context) const { PlatformData* data = reinterpret_cast(context.getPlatformData()); delete data; } OpenCLPlatform::PlatformData::PlatformData(const System& system, const string& platformPropValue, const string& deviceIndexProperty, const string& precisionProperty, const string& cpuPmeProperty) : removeCM(false), stepCount(0), computeForceCount(0), time(0.0) { int platformIndex = -1; if (platformPropValue.length() > 0) stringstream(platformPropValue) >> platformIndex; vector devices; size_t searchPos = 0, nextPos; while ((nextPos = deviceIndexProperty.find_first_of(", ", searchPos)) != string::npos) { devices.push_back(deviceIndexProperty.substr(searchPos, nextPos-searchPos)); searchPos = nextPos+1; } devices.push_back(deviceIndexProperty.substr(searchPos)); try { for (int i = 0; i < (int) devices.size(); i++) { if (devices[i].length() > 0) { unsigned int deviceIndex; stringstream(devices[i]) >> deviceIndex; contexts.push_back(new OpenCLContext(system, platformIndex, deviceIndex, precisionProperty, *this)); } } if (contexts.size() == 0) contexts.push_back(new OpenCLContext(system, platformIndex, -1, precisionProperty, *this)); } catch (...) { // If an exception was thrown, do our best to clean up memory. for (int i = 0; i < (int) contexts.size(); i++) delete contexts[i]; throw; } stringstream deviceIndex, deviceName; for (int i = 0; i < (int) contexts.size(); i++) { if (i > 0) { deviceIndex << ','; deviceName << ','; } deviceIndex << contexts[i]->getDeviceIndex(); deviceName << contexts[i]->getDevice().getInfo(); } platformIndex = contexts[0]->getPlatformIndex(); useCpuPme = (cpuPmeProperty == "true" && !contexts[0]->getUseDoublePrecision()); propertyValues[OpenCLPlatform::OpenCLDeviceIndex()] = deviceIndex.str(); propertyValues[OpenCLPlatform::OpenCLDeviceName()] = deviceName.str(); propertyValues[OpenCLPlatform::OpenCLPlatformIndex()] = contexts[0]->intToString(platformIndex); std::vector platforms; cl::Platform::get(&platforms); propertyValues[OpenCLPlatform::OpenCLPlatformName()] = platforms[platformIndex].getInfo(); propertyValues[OpenCLPlatform::OpenCLPrecision()] = precisionProperty; propertyValues[OpenCLPlatform::OpenCLUseCpuPme()] = useCpuPme ? "true" : "false"; contextEnergy.resize(contexts.size()); } OpenCLPlatform::PlatformData::~PlatformData() { for (int i = 0; i < (int) contexts.size(); i++) delete contexts[i]; } void OpenCLPlatform::PlatformData::initializeContexts(const System& system) { for (int i = 0; i < (int) contexts.size(); i++) contexts[i]->initialize(); } void OpenCLPlatform::PlatformData::syncContexts() { for (int i = 0; i < (int) contexts.size(); i++) contexts[i]->getWorkThread().flush(); }