/* -------------------------------------------------------------------------- *
* 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 == CalcOrientationRestraintForceKernel::Name())
return new CommonCalcOrientationRestraintForceKernel(name, platform, 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());
}