src/gromacs/domdec/cellsizes.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  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 #include "gromacs/utility/arrayref.h"
  51
  52 struct gmx_ddbox_t;
  53 struct gmx_domdec_comm_t;
  54 struct gmx_domdec_t;
  55
  56 /*! \brief Options for setting up a regular, possibly static load balanced, cell grid geometry */
  57 enum
  58 {
  59     setcellsizeslbLOCAL,      //!< Set cell sizes locally on each rank
  60     setcellsizeslbMASTER,     //!< Set cell sizes on master rank only
  61     setcellsizeslbPULSE_ONLY  //!< Only set the communication pulses, not the cell sizes
  62 };
  63
  64 /*! \brief Returns the minimum allowed distance between lower and upper bounds of zones along dimension dim_ind */
  65 real grid_jump_limit(const gmx_domdec_comm_t *comm,
  66                      real                     cutoff,
  67                      int                      dim_ind);
  68
  69 /*! \brief Sets up an initial, non-staggered grid geometry, possibly using static load balancing
  70  *
  71  * The number of communication pulses per dimension is returned in numPulses.
  72  * When setmode==setcellsizeslbMASTER, the cell boundaries per dimension are
  73  * returned, otherwise an empty arrayref is returned.
  74  */
  75 gmx::ArrayRef < const std::vector < real>>
  76 set_dd_cell_sizes_slb(gmx_domdec_t      *dd,
  77                       const gmx_ddbox_t *ddbox,
  78                       int                setmode,
  79                       ivec               numPulses);
  80
  81 /*! \brief General cell size adjustment, possibly applying dynamic load balancing */
  82 void set_dd_cell_sizes(gmx_domdec_t *dd,
  83                        const gmx_ddbox_t *ddbox, gmx_bool bDynamicBox,
  84                        gmx_bool bUniform, gmx_bool bDoDLB, int64_t step,
  85                        gmx_wallcycle_t wcycle);
  86
  87 #endif