/* -------------------------------------------------------------------------- * * 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 "CudaPlatform.h" #include "CudaKernelFactory.h" #include "CudaKernels.h" #include "openmm/internal/ContextImpl.h" #include "kernels/gputypes.h" #include "openmm/Context.h" #include "openmm/OpenMMException.h" #include "openmm/System.h" #include using namespace OpenMM; using std::map; using std::string; using std::stringstream; extern "C" OPENMMCUDA_EXPORT void registerPlatforms() { if (gpuIsAvailable()) Platform::registerPlatform(new CudaPlatform()); } CudaPlatform::CudaPlatform() { CudaKernelFactory* factory = new CudaKernelFactory(); 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(CalcGBVIForceKernel::Name(), factory); registerKernelFactory(CalcCustomExternalForceKernel::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(CudaDevice()); platformProperties.push_back(CudaUseBlockingSync()); setPropertyDefaultValue(CudaDevice(), "0"); setPropertyDefaultValue(CudaUseBlockingSync(), "true"); } bool CudaPlatform::supportsDoublePrecision() const { return false; } const string& CudaPlatform::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 CudaPlatform::setPropertyValue(Context& context, const string& property, const string& value) const { } void CudaPlatform::contextCreated(ContextImpl& context, const map& properties) const { System& system = context.getSystem(); for (int i = 0; i < system.getNumParticles(); i++) if (system.isVirtualSite(i)) throw OpenMMException("CudaPlatform does not support virtual sites"); for (int i = 0; i < system.getNumForces(); i++) if (system.getForce(i).getForceGroup() != 0) throw OpenMMException("CudaPlatform does not support force groups"); unsigned int device = 0; const string& devicePropValue = (properties.find(CudaDevice()) == properties.end() ? getPropertyDefaultValue(CudaDevice()) : properties.find(CudaDevice())->second); if (devicePropValue.length() > 0) stringstream(devicePropValue) >> device; int numParticles = context.getSystem().getNumParticles(); const string& blockingSync = (properties.find(CudaUseBlockingSync()) == properties.end() ? getPropertyDefaultValue(CudaUseBlockingSync()) : properties.find(CudaUseBlockingSync())->second); _gpuContext* gpu = (_gpuContext*) gpuInit(numParticles, device, blockingSync == "true"); context.setPlatformData(new PlatformData(gpu)); } void CudaPlatform::contextDestroyed(ContextImpl& context) const { PlatformData* data = reinterpret_cast(context.getPlatformData()); gpuShutDown(data->gpu); delete data; } CudaPlatform::PlatformData::PlatformData(_gpuContext* gpu) : gpu(gpu), removeCM(false), nonbondedMethod(0), customNonbondedMethod(0), hasBonds(false), hasAngles(false), hasPeriodicTorsions(false), hasRB(false), hasNonbonded(false), hasCustomNonbonded(false), stepCount(0), computeForceCount(0), time(0.0), ewaldSelfEnergy(0.0), dispersionCoefficient(0.0) { stringstream device; device << gpu->device; propertyValues[CudaPlatform::CudaDevice()] = device.str(); propertyValues[CudaPlatform::CudaUseBlockingSync()] = (gpu->useBlockingSync ? "true" : "false"); }