src/programs/mdrun/runner.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2015, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \internal \file
  36  *
  37  * \brief Declares the routine running the inetgrators.
  38  *
  39  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  40  * \ingroup module_mdlib
  41  */
  42 #ifndef GMX_MDLIB_RUNNER_H
  43 #define GMX_MDLIB_RUNNER_H
  44
  45 #include <cstdio>
  46
  47 #include "gromacs/hardware/hw_info.h"
  48 #include "gromacs/math/vec.h"
  49 #include "gromacs/utility/basedefinitions.h"
  50 #include "gromacs/utility/real.h"
  51
  52 struct gmx_output_env_t;
  53 struct t_commrec;
  54 struct t_filenm;
  55
  56 namespace gmx
  57 {
  58
  59 /*! \brief Driver routine, that calls the different methods
  60  *
  61  * \param[in] hw_opt   Hardware detection structure
  62  * \param[in] fplog    File pointer for log file
  63  * \param[in] cr       Communication data
  64  * \param[in] nfile    Number of files
  65  * \param[in] fnm      Array of filenames and file properties
  66  * \param[in] oenv     Output variables for storing xvg files etc.
  67  * \param[in] bVerbose Verbose output or not
  68  * \param[in] nstglobalcomm Number of steps between global communication
  69  * \param[in] ddxyz    Division of sub-boxes over processors for
  70  *                     use in domain decomposition parallellization
  71  * \param[in] dd_rank_order Ordering of the PP and PME ranks
  72  * \param[in] npme     The number of separate PME ranks requested, -1 = auto
  73  * \param[in] rdd      The maximum distance for bonded interactions with DD (nm)
  74  * \param[in] rconstr  Maximum distance for P-LINCS (nm)
  75  * \param[in] dddlb_opt File name for debugging
  76  * \param[in] dlb_scale File name for debugging
  77  * \param[in] ddcsx     File name for debugging
  78  * \param[in] ddcsy     File name for debugging
  79  * \param[in] ddcsz     File name for debugging
  80  * \param[in] nbpu_opt  Type of nonbonded processing unit
  81  * \param[in] nstlist_cmdline  Override neighbor search frequency
  82  * \param[in] nsteps_cmdline   Override number of simulation steps
  83  * \param[in] nstepout     How often to write to the console
  84  * \param[in] resetstep    Reset the step counter
  85  * \param[in] nmultisim    Number of parallel simulations to run
  86  * \param[in] repl_ex_nst  Number steps between replica exchange attempts
  87  * \param[in] repl_ex_nex  Number of replicas in REMD
  88  * \param[in] repl_ex_seed The seed for Monte Carlo swaps
  89  * \param[in] pforce       Minimum force for printing (for debugging)
  90  * \param[in] cpt_period    How often to checkpoint the simulation
  91  * \param[in] max_hours     Maximume length of the simulation (wall time)
  92  * \param[in] imdport       Interactive MD port (socket)
  93  * \param[in] Flags         More command line options
  94  */
  95 int mdrunner(gmx_hw_opt_t *hw_opt,
  96              FILE *fplog, struct t_commrec *cr, int nfile,
  97              const t_filenm fnm[], const gmx_output_env_t *oenv, gmx_bool bVerbose,
  98              int nstglobalcomm, ivec ddxyz, int dd_rank_order, int npme,
  99              real rdd, real rconstr, const char *dddlb_opt, real dlb_scale,
 100              const char *ddcsx, const char *ddcsy, const char *ddcsz,
 101              const char *nbpu_opt, int nstlist_cmdline,
 102              gmx_int64_t nsteps_cmdline, int nstepout, int resetstep,
 103              int nmultisim, int repl_ex_nst, int repl_ex_nex,
 104              int repl_ex_seed, real pforce, real cpt_period, real max_hours,
 105              int imdport, unsigned long Flags);
 106
 107
 108 }      // namespace gmx
 109
 110 #endif // GMX_MDLIB_RUNNER_H