/* -------------------------------------------------------------------------- *
* 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");
}