src/gromacs/mdlib/nbnxn_tuning.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2017, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 /*! \libinternal \file
  37  *
  38  * \brief Declares functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels
  39  *
  40  * \author Berk Hess <hess@kth.se>
  41  *
  42  * \inlibraryapi
  43  * \ingroup __module_nb_verlet
  44  */
  45
  46 #ifndef NBNXN_TUNING_H
  47 #define NBNXN_TUNING_H
  48
  49 #include <stdio.h>
  50
  51 #include "gromacs/math/vectypes.h"
  52
  53 namespace gmx
  54 {
  55 class CpuInfo;
  56 class MDLogger;
  57 }
  58
  59 struct gmx_mtop_t;
  60 struct interaction_const_t;
  61 struct NbnxnListParameters;
  62 struct t_commrec;
  63 struct t_inputrec;
  64
  65 /*! \brief Try to increase nstlist when using the Verlet cut-off scheme
  66  *
  67  * \param[in,out] fplog    Log file
  68  * \param[in]     cr       The communication record
  69  * \param[in]     ir       The input parameter record
  70  * \param[in]     nstlistOnCmdline  The value of nstlist provided on the command line
  71  * \param[in]     mtop     The global topology
  72  * \param[in]     box      The unit cell
  73  * \param[in]     useOrEmulateGpuForNonbondeds  Tells if we are using a GPU for non-bondeds
  74  * \param[in]     cpuinfo  Information about the CPU(s)
  75  */
  76 void increaseNstlist(FILE *fplog, t_commrec *cr,
  77                      t_inputrec *ir, int nstlistOnCmdline,
  78                      const gmx_mtop_t *mtop,
  79                      const matrix box,
  80                      bool useOrEmulateGpuForNonbondeds,
  81                      const gmx::CpuInfo &cpuinfo);
  82
  83 /*! \brief Set up the dynamic pairlist pruning
  84  *
  85  * \param[in,out] mdlog            MD logger
  86  * \param[in]     ir               The input parameter record
  87  * \param[in]     mtop             The global topology
  88  * \param[in]     box              The unit cell
  89  * \param[in]     nbnxnKernelType  The type of nbnxn kernel used
  90  * \param[in]     ic               The nonbonded interactions constants
  91  * \param[in,out] listParams       The list setup parameters
  92  */
  93 void setupDynamicPairlistPruning(const gmx::MDLogger       &mdlog,
  94                                  const t_inputrec          *ir,
  95                                  const gmx_mtop_t          *mtop,
  96                                  matrix                     box,
  97                                  int                        nbnxnKernelType,
  98                                  const interaction_const_t *ic,
  99                                  NbnxnListParameters       *listParams);
 100
 101 #endif /* NBNXN_TUNING_H */