src/gromacs/nbnxm/pairlist_tuning.h

   1 /*
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   4  * Copyright (c) 2017,2019, 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_nbnxm
  44  */
  45
  46 #ifndef NBNXM_PAIRLIST_TUNING_H
  47 #define NBNXM_PAIRLIST_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 } // namespace gmx
  58
  59 struct gmx_mtop_t;
  60 struct interaction_const_t;
  61 struct PairlistParams;
  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,
  77                      t_commrec*          cr,
  78                      t_inputrec*         ir,
  79                      int                 nstlistOnCmdline,
  80                      const gmx_mtop_t*   mtop,
  81                      const matrix        box,
  82                      bool                useOrEmulateGpuForNonbondeds,
  83                      const gmx::CpuInfo& cpuinfo);
  84
  85 /*! \brief Set up the dynamic pairlist pruning
  86  *
  87  * \param[in,out] mdlog            MD logger
  88  * \param[in]     ir               The input parameter record
  89  * \param[in]     mtop             The global topology
  90  * \param[in]     box              The unit cell
  91  * \param[in]     ic               The nonbonded interactions constants
  92  * \param[in,out] listParams       The list setup parameters
  93  */
  94 void setupDynamicPairlistPruning(const gmx::MDLogger&       mdlog,
  95                                  const t_inputrec*          ir,
  96                                  const gmx_mtop_t*          mtop,
  97                                  matrix                     box,
  98                                  const interaction_const_t* ic,
  99                                  PairlistParams*            listParams);
 100
 101 #endif /* NBNXM_PAIRLIST_TUNING_H */