/* -------------------------------------------------------------------------- *
* 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) 2008-2012 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 "CudaContext.h"
#include "CudaExpressionUtilities.h"
#include "CudaPlatform.h"
#include "CudaKernelFactory.h"
#include "CudaKernels.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/Context.h"
#include "openmm/System.h"
#include
#include
#include
#include
#ifdef _MSC_VER
#include
#endif
using namespace OpenMM;
using namespace std;
extern "C" OPENMM_EXPORT_CUDA void registerPlatforms() {
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(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(CudaDeviceIndex());
platformProperties.push_back(CudaUseBlockingSync());
platformProperties.push_back(CudaPrecision());
platformProperties.push_back(CudaCompiler());
platformProperties.push_back(CudaTempDirectory());
setPropertyDefaultValue(CudaDeviceIndex(), "");
setPropertyDefaultValue(CudaUseBlockingSync(), "true");
setPropertyDefaultValue(CudaPrecision(), "single");
#ifdef _MSC_VER
char* bindir = getenv("CUDA_BIN_PATH");
string nvcc = (bindir == NULL ? "nvcc.exe" : string(bindir)+"\\nvcc.exe");
int length = GetShortPathName(nvcc.c_str(), NULL, 0);
if (length > 0) {
vector shortName(length);
GetShortPathName(nvcc.c_str(), &shortName[0], length);
nvcc = string(&shortName[0]);
}
setPropertyDefaultValue(CudaCompiler(), nvcc);
setPropertyDefaultValue(CudaTempDirectory(), string(getenv("TEMP")));
#else
char* compiler = getenv("OPENMM_CUDA_COMPILER");
string nvcc = (compiler == NULL ? "/usr/local/cuda/bin/nvcc" : string(compiler));
setPropertyDefaultValue(CudaCompiler(), nvcc);
char* tmpdir = getenv("TMPDIR");
string tmp = (tmpdir == NULL ? string(P_tmpdir) : string(tmpdir));
setPropertyDefaultValue(CudaTempDirectory(), tmp);
#endif
}
bool CudaPlatform::supportsDoublePrecision() const {
return true;
}
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 {
const string& devicePropValue = (properties.find(CudaDeviceIndex()) == properties.end() ?
getPropertyDefaultValue(CudaDeviceIndex()) : properties.find(CudaDeviceIndex())->second);
string blockingPropValue = (properties.find(CudaUseBlockingSync()) == properties.end() ?
getPropertyDefaultValue(CudaUseBlockingSync()) : properties.find(CudaUseBlockingSync())->second);
string precisionPropValue = (properties.find(CudaPrecision()) == properties.end() ?
getPropertyDefaultValue(CudaPrecision()) : properties.find(CudaPrecision())->second);
const string& compilerPropValue = (properties.find(CudaCompiler()) == properties.end() ?
getPropertyDefaultValue(CudaCompiler()) : properties.find(CudaCompiler())->second);
const string& tempPropValue = (properties.find(CudaTempDirectory()) == properties.end() ?
getPropertyDefaultValue(CudaTempDirectory()) : properties.find(CudaTempDirectory())->second);
transform(blockingPropValue.begin(), blockingPropValue.end(), blockingPropValue.begin(), ::tolower);
transform(precisionPropValue.begin(), precisionPropValue.end(), precisionPropValue.begin(), ::tolower);
context.setPlatformData(new PlatformData(context.getSystem(), devicePropValue, blockingPropValue, precisionPropValue, compilerPropValue, tempPropValue));
}
void CudaPlatform::contextDestroyed(ContextImpl& context) const {
PlatformData* data = reinterpret_cast(context.getPlatformData());
delete data;
}
CudaPlatform::PlatformData::PlatformData(const System& system, const string& deviceIndexProperty, const string& blockingProperty, const string& precisionProperty,
const string& compilerProperty, const string& tempProperty) : removeCM(false), stepCount(0), computeForceCount(0), time(0.0) {
bool blocking = (blockingProperty == "true");
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 CudaContext(system, deviceIndex, blocking, precisionProperty, compilerProperty, tempProperty, *this));
}
}
if (contexts.size() == 0)
contexts.push_back(new CudaContext(system, -1, blocking, precisionProperty, compilerProperty, tempProperty, *this));
stringstream device;
for (int i = 0; i < (int) contexts.size(); i++) {
if (i > 0)
device << ',';
device << contexts[i]->getDeviceIndex();
}
propertyValues[CudaPlatform::CudaDeviceIndex()] = device.str();
propertyValues[CudaPlatform::CudaUseBlockingSync()] = blocking ? "true" : "false";
propertyValues[CudaPlatform::CudaPrecision()] = precisionProperty;
propertyValues[CudaPlatform::CudaCompiler()] = compilerProperty;
propertyValues[CudaPlatform::CudaTempDirectory()] = tempProperty;
contextEnergy.resize(contexts.size());
}
CudaPlatform::PlatformData::~PlatformData() {
for (int i = 0; i < (int) contexts.size(); i++)
delete contexts[i];
}
void CudaPlatform::PlatformData::initializeContexts(const System& system) {
for (int i = 0; i < (int) contexts.size(); i++)
contexts[i]->initialize();
}
void CudaPlatform::PlatformData::syncContexts() {
for (int i = 0; i < (int) contexts.size(); i++)
contexts[i]->getWorkThread().flush();
}