/* -------------------------------------------------------------------------- * * 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) 2008-2025 Stanford University and the Authors. * * Portions copyright (c) 2020 Advanced Micro Devices, Inc. * * Authors: Peter Eastman, Nicholas Curtis * * 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 "HipKernelFactory.h" #include "HipKernels.h" #include "HipParallelKernels.h" #include "HipPlatform.h" #include "openmm/common/CommonKernels.h" #include "openmm/common/CommonParallelKernels.h" #include "openmm/common/CommonCalcCustomGBForceKernel.h" #include "openmm/common/CommonCalcCustomHbondForceKernel.h" #include "openmm/common/CommonCalcCustomManyParticleForceKernel.h" #include "openmm/common/CommonCalcCustomNonbondedForceKernel.h" #include "openmm/common/CommonIntegrateCustomStepKernel.h" #include "openmm/common/CommonIntegrateNoseHooverStepKernel.h" #include "openmm/common/CommonIntegrateQTBStepKernel.h" #include "openmm/internal/ContextImpl.h" #include "openmm/OpenMMException.h" using namespace OpenMM; KernelImpl* HipKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const { HipPlatform::PlatformData& data = *static_cast(context.getPlatformData()); HipContext& cu = *data.contexts[0]; if (data.contexts.size() > 1) { // We are running in parallel on multiple devices, so we may want to create a parallel kernel. if (name == CalcForcesAndEnergyKernel::Name()) return new HipParallelCalcForcesAndEnergyKernel(name, platform, data); if (name == CalcHarmonicBondForceKernel::Name()) return new CommonParallelCalcHarmonicBondForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomBondForceKernel::Name()) return new CommonParallelCalcCustomBondForceKernel(name, platform, cu, context.getSystem()); if (name == CalcHarmonicAngleForceKernel::Name()) return new CommonParallelCalcHarmonicAngleForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomAngleForceKernel::Name()) return new CommonParallelCalcCustomAngleForceKernel(name, platform, cu, context.getSystem()); if (name == CalcPeriodicTorsionForceKernel::Name()) return new CommonParallelCalcPeriodicTorsionForceKernel(name, platform, cu, context.getSystem()); if (name == CalcRBTorsionForceKernel::Name()) return new CommonParallelCalcRBTorsionForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCMAPTorsionForceKernel::Name()) return new CommonParallelCalcCMAPTorsionForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomTorsionForceKernel::Name()) return new CommonParallelCalcCustomTorsionForceKernel(name, platform, cu, context.getSystem()); if (name == CalcNonbondedForceKernel::Name()) return new HipParallelCalcNonbondedForceKernel(name, platform, data, context.getSystem()); if (name == CalcCustomNonbondedForceKernel::Name()) return new CommonParallelCalcCustomNonbondedForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomExternalForceKernel::Name()) return new CommonParallelCalcCustomExternalForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomHbondForceKernel::Name()) return new CommonParallelCalcCustomHbondForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomCompoundBondForceKernel::Name()) return new CommonParallelCalcCustomCompoundBondForceKernel(name, platform, cu, context.getSystem()); } if (name == CalcForcesAndEnergyKernel::Name()) return new HipCalcForcesAndEnergyKernel(name, platform, cu); if (name == UpdateStateDataKernel::Name()) return new CommonUpdateStateDataKernel(name, platform, cu); if (name == ApplyConstraintsKernel::Name()) return new CommonApplyConstraintsKernel(name, platform, cu); if (name == VirtualSitesKernel::Name()) return new CommonVirtualSitesKernel(name, platform, cu); if (name == CalcHarmonicBondForceKernel::Name()) return new CommonCalcHarmonicBondForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomBondForceKernel::Name()) return new CommonCalcCustomBondForceKernel(name, platform, cu, context.getSystem()); if (name == CalcHarmonicAngleForceKernel::Name()) return new CommonCalcHarmonicAngleForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomAngleForceKernel::Name()) return new CommonCalcCustomAngleForceKernel(name, platform, cu, context.getSystem()); if (name == CalcPeriodicTorsionForceKernel::Name()) return new CommonCalcPeriodicTorsionForceKernel(name, platform, cu, context.getSystem()); if (name == CalcRBTorsionForceKernel::Name()) return new CommonCalcRBTorsionForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCMAPTorsionForceKernel::Name()) return new CommonCalcCMAPTorsionForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomTorsionForceKernel::Name()) return new CommonCalcCustomTorsionForceKernel(name, platform, cu, context.getSystem()); if (name == CalcNonbondedForceKernel::Name()) return new HipCalcNonbondedForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomNonbondedForceKernel::Name()) return new CommonCalcCustomNonbondedForceKernel(name, platform, cu, context.getSystem()); if (name == CalcGBSAOBCForceKernel::Name()) return new CommonCalcGBSAOBCForceKernel(name, platform, cu); if (name == CalcCustomGBForceKernel::Name()) return new CommonCalcCustomGBForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomExternalForceKernel::Name()) return new CommonCalcCustomExternalForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomHbondForceKernel::Name()) return new CommonCalcCustomHbondForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomCentroidBondForceKernel::Name()) return new CommonCalcCustomCentroidBondForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomCompoundBondForceKernel::Name()) return new CommonCalcCustomCompoundBondForceKernel(name, platform, cu, context.getSystem()); if (name == CalcCustomCVForceKernel::Name()) return new HipCalcCustomCVForceKernel(name, platform, cu); if (name == CalcCustomCPPForceKernel::Name()) return new CommonCalcCustomCPPForceKernel(name, platform, context, cu); if (name == CalcRGForceKernel::Name()) return new CommonCalcRGForceKernel(name, platform, cu); if (name == CalcRMSDForceKernel::Name()) return new CommonCalcRMSDForceKernel(name, platform, cu); if (name == CalcCustomManyParticleForceKernel::Name()) return new CommonCalcCustomManyParticleForceKernel(name, platform, cu, context.getSystem()); if (name == CalcGayBerneForceKernel::Name()) return new CommonCalcGayBerneForceKernel(name, platform, cu); if (name == IntegrateVerletStepKernel::Name()) return new CommonIntegrateVerletStepKernel(name, platform, cu); if (name == IntegrateLangevinMiddleStepKernel::Name()) return new CommonIntegrateLangevinMiddleStepKernel(name, platform, cu); if (name == IntegrateBrownianStepKernel::Name()) return new CommonIntegrateBrownianStepKernel(name, platform, cu); if (name == IntegrateVariableVerletStepKernel::Name()) return new CommonIntegrateVariableVerletStepKernel(name, platform, cu); if (name == IntegrateVariableLangevinStepKernel::Name()) return new CommonIntegrateVariableLangevinStepKernel(name, platform, cu); if (name == IntegrateCustomStepKernel::Name()) return new CommonIntegrateCustomStepKernel(name, platform, cu); if (name == IntegrateDPDStepKernel::Name()) return new CommonIntegrateDPDStepKernel(name, platform, cu); if (name == IntegrateQTBStepKernel::Name()) return new CommonIntegrateQTBStepKernel(name, platform, cu); if (name == ApplyAndersenThermostatKernel::Name()) return new CommonApplyAndersenThermostatKernel(name, platform, cu); if (name == IntegrateNoseHooverStepKernel::Name()) return new CommonIntegrateNoseHooverStepKernel(name, platform, cu); if (name == ApplyMonteCarloBarostatKernel::Name()) return new CommonApplyMonteCarloBarostatKernel(name, platform, cu); if (name == RemoveCMMotionKernel::Name()) return new CommonRemoveCMMotionKernel(name, platform, cu); if (name == CalcATMForceKernel::Name() ) return new HipCalcATMForceKernel(name, platform, cu); throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str()); }