src/gromacs/domdec/cellsizes.h

   1 /*
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \internal \file
  36  *
  37  * \brief Declares DD cell-size related functions.
  38  *
  39  * \author Berk Hess <hess@kth.se>
  40  * \ingroup module_domdec
  41  */
  42
  43 #ifndef GMX_DOMDEC_DOMDEC_CELLSIZES_H
  44 #define GMX_DOMDEC_DOMDEC_CELLSIZES_H
  45
  46 #include <vector>
  47
  48 #include "gromacs/math/vectypes.h"
  49 #include "gromacs/timing/wallcycle.h"
  50
  51 namespace gmx
  52 {
  53 template<typename>
  54 class ArrayRef;
  55 }
  56 struct gmx_ddbox_t;
  57 struct gmx_domdec_comm_t;
  58 struct gmx_domdec_t;
  59
  60 /*! \brief Options for setting up a regular, possibly static load balanced, cell grid geometry */
  61 enum
  62 {
  63     setcellsizeslbLOCAL,     //!< Set cell sizes locally on each rank
  64     setcellsizeslbMASTER,    //!< Set cell sizes on master rank only
  65     setcellsizeslbPULSE_ONLY //!< Only set the communication pulses, not the cell sizes
  66 };
  67
  68 /*! \brief Returns the minimum allowed distance between lower and upper bounds of zones along dimension dim_ind */
  69 real grid_jump_limit(const gmx_domdec_comm_t* comm, real cutoff, int dim_ind);
  70
  71 /*! \brief Sets up an initial, non-staggered grid geometry, possibly using static load balancing
  72  *
  73  * The number of communication pulses per dimension is returned in numPulses.
  74  * When setmode==setcellsizeslbMASTER, the cell boundaries per dimension are
  75  * returned, otherwise an empty arrayref is returned.
  76  */
  77 gmx::ArrayRef<const std::vector<real>>
  78 set_dd_cell_sizes_slb(gmx_domdec_t* dd, const gmx_ddbox_t* ddbox, int setmode, ivec numPulses);
  79
  80 /*! \brief General cell size adjustment, possibly applying dynamic load balancing */
  81 void set_dd_cell_sizes(gmx_domdec_t*      dd,
  82                        const gmx_ddbox_t* ddbox,
  83                        gmx_bool           bDynamicBox,
  84                        gmx_bool           bUniform,
  85                        gmx_bool           bDoDLB,
  86                        int64_t            step,
  87                        gmx_wallcycle_t    wcycle);
  88
  89 #endif