#ifndef OPENMM_CUDAPLATFORM_H_ #define OPENMM_CUDAPLATFORM_H_ /* -------------------------------------------------------------------------- * * 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) 2008-2016 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 "openmm/Platform.h" #include "openmm/System.h" #include "openmm/internal/ThreadPool.h" #include "windowsExportCuda.h" namespace OpenMM { class CudaContext; /** * This Platform subclass uses CUDA implementations of the OpenMM kernels. */ class OPENMM_EXPORT_CUDA CudaPlatform : public Platform { public: class PlatformData; CudaPlatform(); const std::string& getName() const { static const std::string name = "CUDA"; return name; } double getSpeed() const; bool supportsDoublePrecision() const; const std::string& getPropertyValue(const Context& context, const std::string& property) const; void setPropertyValue(Context& context, const std::string& property, const std::string& value) const; void contextCreated(ContextImpl& context, const std::map& properties) const; void linkedContextCreated(ContextImpl& context, ContextImpl& originalContext) const; void contextDestroyed(ContextImpl& context) const; /** * This is the name of the parameter for selecting which CUDA device or devices to use. */ static const std::string& CudaDeviceIndex() { static const std::string key = "DeviceIndex"; return key; } /** * This is the name of the parameter that reports the CUDA device or devices being used. */ static const std::string& CudaDeviceName() { static const std::string key = "DeviceName"; return key; } /** * This is the name of the parameter for selecting whether CUDA should sync or spin loop while waiting for results. */ static const std::string& CudaUseBlockingSync() { static const std::string key = "UseBlockingSync"; return key; } /** * This is the name of the parameter for selecting what numerical precision to use. */ static const std::string& CudaPrecision() { static const std::string key = "Precision"; return key; } /** * This is the name of the parameter for selecting whether to use the CPU based PME calculation. */ static const std::string& CudaUseCpuPme() { static const std::string key = "UseCpuPme"; return key; } /** * This is the name of the parameter for specifying the path to the CUDA compiler. */ static const std::string& CudaCompiler() { static const std::string key = "CudaCompiler"; return key; } /** * This is the name of the parameter for specifying the host compiler for the CUDA compiler to use. */ static const std::string& CudaHostCompiler() { static const std::string key = "CudaHostCompiler"; return key; } /** * This is the name of the parameter for specifying the path to the directory for creating temporary files. */ static const std::string& CudaTempDirectory() { static const std::string key = "TempDirectory"; return key; } /** * This is the name of the parameter for selecting whether to disable use of a separate stream for PME. */ static const std::string& CudaDisablePmeStream() { static const std::string key = "DisablePmeStream"; return key; } /** * This is the name of the parameter for requesting that force computations be fully deterministic. */ static const std::string& CudaDeterministicForces() { static const std::string key = "DeterministicForces"; return key; } }; class OPENMM_EXPORT_CUDA CudaPlatform::PlatformData { public: PlatformData(ContextImpl* context, const System& system, const std::string& deviceIndexProperty, const std::string& blockingProperty, const std::string& precisionProperty, const std::string& cpuPmeProperty, const std::string& compilerProperty, const std::string& tempProperty, const std::string& hostCompilerProperty, const std::string& pmeStreamProperty, const std::string& deterministicForcesProperty, int numThreads, ContextImpl* originalContext); ~PlatformData(); void initializeContexts(const System& system); void syncContexts(); ContextImpl* context; std::vector contexts; std::vector contextEnergy; bool hasInitializedContexts, removeCM, peerAccessSupported, useCpuPme, disablePmeStream, deterministicForces; int cmMotionFrequency; int stepCount, computeForceCount; double time; std::map propertyValues; ThreadPool threads; }; } // namespace OpenMM #endif /*OPENMM_CUDAPLATFORM_H_*/