/* -------------------------------------------------------------------------- *
* 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
#include
#include
#ifdef __APPLE__
#include "sys/sysctl.h"
#endif
using namespace OpenMM;
using namespace std;
#ifdef OPENMM_OPENCL_BUILDING_STATIC_LIBRARY
extern "C" void registerOpenCLPlatform() {
if (OpenCLPlatform::isPlatformSupported())
Platform::registerPlatform(new OpenCLPlatform());
}
#else
extern "C" OPENMM_EXPORT_OPENCL void registerPlatforms() {
if (OpenCLPlatform::isPlatformSupported())
Platform::registerPlatform(new OpenCLPlatform());
}
#endif
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(CalcCustomCentroidBondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomCompoundBondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomManyParticleForceKernel::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());
platformProperties.push_back(OpenCLUseCpuPme());
setPropertyDefaultValue(OpenCLDeviceIndex(), "");
setPropertyDefaultValue(OpenCLDeviceName(), "");
setPropertyDefaultValue(OpenCLPlatformIndex(), "");
setPropertyDefaultValue(OpenCLPlatformName(), "");
setPropertyDefaultValue(OpenCLPrecision(), "single");
setPropertyDefaultValue(OpenCLUseCpuPme(), "false");
}
double OpenCLPlatform::getSpeed() const {
return 50;
}
bool OpenCLPlatform::supportsDoublePrecision() const {
return true;
}
bool OpenCLPlatform::isPlatformSupported() {
// Return false for OpenCL implementations that are known
// to be buggy (Apple OS X prior to 10.10).
#ifdef __APPLE__
char str[256];
size_t size = sizeof(str);
int ret = sysctlbyname("kern.osrelease", str, &size, NULL, 0);
if (ret != 0)
return false;
int major, minor, micro;
if (sscanf(str, "%d.%d.%d", &major, &minor, µ) != 3)
return false;
if (major < 14 || (major == 14 && minor < 3))
// 14.3.0 is the darwin release corresponding to OS X 10.10.3. Versions prior to that
// contained a number of serious bugs in the Apple OpenCL libraries.
// (See https://github.com/SimTk/openmm/issues/395 for example.)
return false;
#endif
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);
string cpuPmePropValue = (properties.find(OpenCLUseCpuPme()) == properties.end() ?
getPropertyDefaultValue(OpenCLUseCpuPme()) : properties.find(OpenCLUseCpuPme())->second);
transform(precisionPropValue.begin(), precisionPropValue.end(), precisionPropValue.begin(), ::tolower);
transform(cpuPmePropValue.begin(), cpuPmePropValue.end(), cpuPmePropValue.begin(), ::tolower);
vector pmeKernelName;
pmeKernelName.push_back(CalcPmeReciprocalForceKernel::Name());
if (!supportsKernels(pmeKernelName))
cpuPmePropValue = "false";
context.setPlatformData(new PlatformData(context.getSystem(), platformPropValue, devicePropValue, precisionPropValue, cpuPmePropValue));
}
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, const string& cpuPmeProperty) : removeCM(false), stepCount(0), computeForceCount(0), time(0.0), hasInitializedContexts(false) {
int platformIndex = -1;
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));
try {
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));
}
catch (...) {
// If an exception was thrown, do our best to clean up memory.
for (int i = 0; i < (int) contexts.size(); i++)
delete contexts[i];
throw;
}
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();
}
platformIndex = contexts[0]->getPlatformIndex();
useCpuPme = (cpuPmeProperty == "true" && !contexts[0]->getUseDoublePrecision());
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;
propertyValues[OpenCLPlatform::OpenCLUseCpuPme()] = useCpuPme ? "true" : "false";
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) {
if (hasInitializedContexts)
return;
for (int i = 0; i < (int) contexts.size(); i++)
contexts[i]->initialize();
hasInitializedContexts = true;
}
void OpenCLPlatform::PlatformData::syncContexts() {
for (int i = 0; i < (int) contexts.size(); i++)
contexts[i]->getWorkThread().flush();
}