include/types/nsborder.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Green Red Orange Magenta Azure Cyan Skyblue
  28  */
  29
  30 typedef struct {
  31   int  pid;                     /* The processor id                     */
  32   int  nprocs;                  /* The number of processors             */
  33   int  cgtotal;                 /* Total number of charge groups        */
  34   int  natoms;                  /* Total number of atoms                */
  35   int  nstDlb;                  /* Every how many steps must we do load */
  36                                 /* balancing                            */
  37   int  shift,bshift;            /* Coordinates are shifted left for     */
  38                                 /* 'shift' systolic pulses, and right   */
  39                                 /* for 'bshift' pulses. Forces are      */
  40                                 /* shifted right for 'shift' pulses     */
  41                                 /* and left for 'bshift' pulses         */
  42                                 /* This way is not necessary to shift   */
  43                                 /* the coordinates over the entire ring */
  44   int  homenr[MAXPROC];         /* The number of home particles         */
  45   int  index[MAXPROC];          /* The starting of the home atoms       */
  46   int  cgload[MAXPROC];         /* Division of charge groups over CPUS  */
  47                                 /* This is static, i.e. it does not     */
  48                                 /* change during the simulation         */
  49   int  workload[MAXPROC];       /* This is the load for neighbor-       */
  50                                 /* searching, this is initially the same*/
  51                                 /* as cgload, but may change due to     */
  52                                 /* dynamic load balancing               */
  53 } t_nsborder;
  54
  55 #define START(nsb)  ((nsb)->index[(nsb)->pid])
  56 #define HOMENR(nsb) ((nsb)->homenr[(nsb)->pid])
  57 #define CG0(nsb)    (((nsb)->pid == 0) ? 0 : (nsb)->cgload[(nsb)->pid-1])
  58 #define CG1(nsb)    ((nsb)->cgload[(nsb)->pid])