/* -------------------------------------------------------------------------- * * 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 using namespace OpenMM; using std::map; using std::string; using std::stringstream; using std::vector; extern "C" OPENMM_EXPORT void registerPlatforms() { Platform::registerPlatform(new OpenCLPlatform()); } OpenCLPlatform::OpenCLPlatform() { OpenCLKernelFactory* factory = new OpenCLKernelFactory(); registerKernelFactory(CalcForcesAndEnergyKernel::Name(), factory); registerKernelFactory(UpdateStateDataKernel::Name(), factory); registerKernelFactory(ApplyConstraintsKernel::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(IntegrateVerletStepKernel::Name(), factory); registerKernelFactory(IntegrateLangevinStepKernel::Name(), factory); registerKernelFactory(IntegrateBrownianStepKernel::Name(), factory); registerKernelFactory(IntegrateVariableVerletStepKernel::Name(), factory); registerKernelFactory(IntegrateVariableLangevinStepKernel::Name(), factory); registerKernelFactory(ApplyAndersenThermostatKernel::Name(), factory); registerKernelFactory(ApplyMonteCarloBarostatKernel::Name(), factory); registerKernelFactory(CalcKineticEnergyKernel::Name(), factory); registerKernelFactory(RemoveCMMotionKernel::Name(), factory); platformProperties.push_back(OpenCLDeviceIndex()); setPropertyDefaultValue(OpenCLDeviceIndex(), ""); } bool OpenCLPlatform::supportsDoublePrecision() const { return false; } 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& devicePropValue = (properties.find(OpenCLDeviceIndex()) == properties.end() ? getPropertyDefaultValue(OpenCLDeviceIndex()) : properties.find(OpenCLDeviceIndex())->second); int numParticles = context.getSystem().getNumParticles(); context.setPlatformData(new PlatformData(numParticles, devicePropValue)); } void OpenCLPlatform::contextDestroyed(ContextImpl& context) const { PlatformData* data = reinterpret_cast(context.getPlatformData()); delete data; } OpenCLPlatform::PlatformData::PlatformData(int numParticles, const string& deviceIndexProperty) : removeCM(false), stepCount(0), computeForceCount(0), time(0.0) { vector devices; size_t searchPos = 0, nextPos; while ((nextPos = deviceIndexProperty.find(',', searchPos)) != string::npos) { devices.push_back(deviceIndexProperty.substr(searchPos, nextPos-searchPos)); searchPos = nextPos+1; } devices.push_back(deviceIndexProperty.substr(searchPos)); for (int i = 0; i < (int) devices.size(); i++) { if (devices[i].length() > 0) { unsigned int deviceIndex; stringstream(deviceIndexProperty) >> deviceIndex; contexts.push_back(new OpenCLContext(numParticles, deviceIndex, *this)); } } if (contexts.size() == 0) contexts.push_back(new OpenCLContext(numParticles, -1, *this)); stringstream device; for (int i = 0; i < (int) contexts.size(); i++) { if (i > 0) device << ','; device << contexts[i]->getDeviceIndex(); } propertyValues[OpenCLPlatform::OpenCLDeviceIndex()] = device.str(); } 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(system); }