#ifndef OPENMM_CUDAPLATFORM_H_
#define OPENMM_CUDAPLATFORM_H_
/* -------------------------------------------------------------------------- *
* 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 "openmm/Platform.h"
#include "CudaStreamFactory.h"
struct _gpuContext;
namespace OpenMM {
class KernelImpl;
/**
* This Platform subclass uses CUDA implementations of the OpenMM kernels to run on NVidia GPUs.
*/
class OPENMM_EXPORT CudaPlatform : public Platform {
public:
class PlatformData;
CudaPlatform();
const std::string& getName() const {
static const std::string name = "Cuda";
return name;
}
double getSpeed() const {
return 100;
}
bool supportsDoublePrecision() const;
const std::string& getPropertyValue(const Context& context, const std::string& property) const;
void setPropertyValue(Context& context, const std::string& property, const std::string& value) const;
const StreamFactory& getDefaultStreamFactory() const;
void contextCreated(ContextImpl& context) const;
void contextDestroyed(ContextImpl& context) const;
/**
* This is the name of the parameter for selecting which CUDA device to use.
*/
static const std::string& CudaDevice() {
static const std::string key = "CudaDevice";
return key;
}
/**
* This is the name of the parameter for selecting whether CUDA should sync or spin loop while waiting for results.
*/
static const std::string& CudaUseBlockingSync() {
static const std::string key = "CudaUseBlockingSync";
return key;
}
private:
CudaStreamFactory defaultStreamFactory;
};
class CudaPlatform::PlatformData {
public:
PlatformData(_gpuContext* gpu);
_gpuContext* gpu;
KernelImpl* primaryKernel;
bool removeCM;
bool hasBonds, hasAngles, hasPeriodicTorsions, hasRB, hasNonbonded;
int nonbondedMethod;
int cmMotionFrequency;
int stepCount, computeForceCount;
double time;
std::map propertyValues;
};
} // namespace OpenMM
#endif /*OPENMM_CUDAPLATFORM_H_*/