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37 * \brief This file declares C-style entrypoints for mdrun
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun
43 #ifndef GMX_PROGRAMS_MDRUN_MDRUN_H
44 #define GMX_PROGRAMS_MDRUN_MDRUN_H
46 #include "gromacs/utility/gmxmpi.h"
53 /*! \brief Implements C-style main function for mdrun
55 * This implementation detects hardware itself, as suits
56 * the gmx wrapper binary.
58 * \param[in] argc Number of C-style command-line arguments
59 * \param[in] argv C-style command-line argument strings
61 int gmx_mdrun(int argc, char* argv[]);
63 /*! \brief Implements C-style main function for mdrun
65 * This implementation facilitates reuse of infrastructure. This
66 * includes the information about the hardware detected across the
67 * given \c communicator. That suits e.g. efficient implementation of
70 * \param[in] communicator The communicator to use for the simulation
71 * \param[in] hwinfo Describes the hardware detected on the physical nodes of the communicator
72 * \param[in] argc Number of C-style command-line arguments
73 * \param[in] argv C-style command-line argument strings
75 * \todo Progress on https://gitlab.com/gromacs/gromacs/-/issues/3774
76 * will remove the need of test binaries to call gmx_mdrun in a way
77 * that is different from the command-line and gmxapi.
79 int gmx_mdrun(MPI_Comm communicator, const gmx_hw_info_t& hwinfo, int argc, char* argv[]);