torchmodel.cpp File Reference

#include "torchmodel.h"
#include <dlfcn.h>
#include <iostream>
#include "gromacs/gmxlib/network.h"
#include "gromacs/hardware/device_information.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/forceoutput.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/topology/embedded_system_preprocessing.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/mpicomm.h"
#include "gromacs/utility/stringutil.h"
#include "nnpotoptions.h"

Include dependency graph for torchmodel.cpp:

Description

Implements a wrapper class for a TorchScript-compiled neural network model.

Author

Lukas Müllender lukas.nosp@m..mue.nosp@m.llend.nosp@m.er@g.nosp@m.mail..nosp@m.com

Functions
static std::string	gmx::recordToString (std::tuple< at::DataPtr, size_t > data)
static void	gmx::loadModelExtensions (const std::string &ext_libs, const MDLogger &logger)
	load custom extensions used to compile the TorchScript model from extra_files
static std::tuple< std::string, std::optional< int > >	gmx::getMdrunActiveDevice ()
static torch::Device	gmx::determineDevice (const MDLogger &logger, const MpiComm &mpiComm)
	Determine which device to use depending on GMX_NN_DEVICE environment variable. More...