/* -------------------------------------------------------------------------- *
* 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 "OpenCLContext.h"
#include "OpenCLPlatform.h"
#include "OpenCLKernelFactory.h"
#include "OpenCLKernels.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/Context.h"
#include "openmm/System.h"
#include
using namespace OpenMM;
using std::map;
using std::string;
using std::stringstream;
using std::vector;
extern "C" OPENMM_EXPORT_OPENCL void registerPlatforms() {
Platform::registerPlatform(new OpenCLPlatform());
}
OpenCLPlatform::OpenCLPlatform() {
OpenCLKernelFactory* factory = new OpenCLKernelFactory();
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(CalcCustomGBForceKernel::Name(), factory);
registerKernelFactory(CalcCustomExternalForceKernel::Name(), factory);
registerKernelFactory(CalcCustomHbondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomCompoundBondForceKernel::Name(), factory);
registerKernelFactory(IntegrateVerletStepKernel::Name(), factory);
registerKernelFactory(IntegrateLangevinStepKernel::Name(), factory);
registerKernelFactory(IntegrateBrownianStepKernel::Name(), factory);
registerKernelFactory(IntegrateVariableVerletStepKernel::Name(), factory);
registerKernelFactory(IntegrateVariableLangevinStepKernel::Name(), factory);
registerKernelFactory(IntegrateCustomStepKernel::Name(), factory);
registerKernelFactory(ApplyAndersenThermostatKernel::Name(), factory);
registerKernelFactory(ApplyMonteCarloBarostatKernel::Name(), factory);
registerKernelFactory(RemoveCMMotionKernel::Name(), factory);
platformProperties.push_back(OpenCLDeviceIndex());
platformProperties.push_back(OpenCLDeviceName());
platformProperties.push_back(OpenCLPlatformIndex());
platformProperties.push_back(OpenCLPlatformName());
platformProperties.push_back(OpenCLPrecision());
setPropertyDefaultValue(OpenCLDeviceIndex(), "");
setPropertyDefaultValue(OpenCLDeviceName(), "");
setPropertyDefaultValue(OpenCLPlatformIndex(), "");
setPropertyDefaultValue(OpenCLPlatformName(), "");
setPropertyDefaultValue(OpenCLPrecision(), "single");
}
double OpenCLPlatform::getSpeed() const {
return 50;
}
bool OpenCLPlatform::supportsDoublePrecision() const {
return true;
}
const string& OpenCLPlatform::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 OpenCLPlatform::setPropertyValue(Context& context, const string& property, const string& value) const {
}
void OpenCLPlatform::contextCreated(ContextImpl& context, const map& properties) const {
const string& platformPropValue = (properties.find(OpenCLPlatformIndex()) == properties.end() ?
getPropertyDefaultValue(OpenCLPlatformIndex()) : properties.find(OpenCLPlatformIndex())->second);
const string& devicePropValue = (properties.find(OpenCLDeviceIndex()) == properties.end() ?
getPropertyDefaultValue(OpenCLDeviceIndex()) : properties.find(OpenCLDeviceIndex())->second);
string precisionPropValue = (properties.find(OpenCLPrecision()) == properties.end() ?
getPropertyDefaultValue(OpenCLPrecision()) : properties.find(OpenCLPrecision())->second);
context.setPlatformData(new PlatformData(context.getSystem(), platformPropValue, devicePropValue, precisionPropValue));
}
void OpenCLPlatform::contextDestroyed(ContextImpl& context) const {
PlatformData* data = reinterpret_cast(context.getPlatformData());
delete data;
}
OpenCLPlatform::PlatformData::PlatformData(const System& system, const string& platformPropValue, const string& deviceIndexProperty,
const string& precisionProperty) : removeCM(false), stepCount(0), computeForceCount(0), time(0.0) {
int platformIndex = 0;
if (platformPropValue.length() > 0)
stringstream(platformPropValue) >> platformIndex;
vector devices;
size_t searchPos = 0, nextPos;
while ((nextPos = deviceIndexProperty.find_first_of(", ", searchPos)) != string::npos) {
devices.push_back(deviceIndexProperty.substr(searchPos, nextPos-searchPos));
searchPos = nextPos+1;
}
devices.push_back(deviceIndexProperty.substr(searchPos));
for (int i = 0; i < (int) devices.size(); i++) {
if (devices[i].length() > 0) {
unsigned int deviceIndex;
stringstream(devices[i]) >> deviceIndex;
contexts.push_back(new OpenCLContext(system, platformIndex, deviceIndex, precisionProperty, *this));
}
}
if (contexts.size() == 0)
contexts.push_back(new OpenCLContext(system, platformIndex, -1, precisionProperty, *this));
stringstream deviceIndex, deviceName;
for (int i = 0; i < (int) contexts.size(); i++) {
if (i > 0) {
deviceIndex << ',';
deviceName << ',';
}
deviceIndex << contexts[i]->getDeviceIndex();
deviceName << contexts[i]->getDevice().getInfo();
}
propertyValues[OpenCLPlatform::OpenCLDeviceIndex()] = deviceIndex.str();
propertyValues[OpenCLPlatform::OpenCLDeviceName()] = deviceName.str();
propertyValues[OpenCLPlatform::OpenCLPlatformIndex()] = contexts[0]->intToString(platformIndex);
std::vector platforms;
cl::Platform::get(&platforms);
propertyValues[OpenCLPlatform::OpenCLPlatformName()] = platforms[platformIndex].getInfo();
propertyValues[OpenCLPlatform::OpenCLPrecision()] = precisionProperty;
contextEnergy.resize(contexts.size());
}
OpenCLPlatform::PlatformData::~PlatformData() {
for (int i = 0; i < (int) contexts.size(); i++)
delete contexts[i];
}
void OpenCLPlatform::PlatformData::initializeContexts(const System& system) {
for (int i = 0; i < (int) contexts.size(); i++)
contexts[i]->initialize();
}
void OpenCLPlatform::PlatformData::syncContexts() {
for (int i = 0; i < (int) contexts.size(); i++)
contexts[i]->getWorkThread().flush();
}