include/types/nsborder.h

   1 /*
   2  * $Id$
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   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
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   8  *          GROningen MAchine for Chemical Simulations
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  10  *                        VERSION 3.1
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  12  * This program is free software; you can redistribute it and/or
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  32 #ifdef HAVE_CONFIG_H
  33 #include <config.h>
  34 #endif
  35
  36 typedef struct {
  37   int  nodeid;                  /* Node id                              */
  38   int  nnodes;                  /* The number of nodes                  */
  39   int  cgtotal;                 /* Total number of charge groups        */
  40   int  natoms;                  /* Total number of atoms                */
  41   int  nstDlb;                  /* Every how many steps must we do load */
  42                                 /* balancing                            */
  43   int  shift,bshift;            /* Coordinates are shifted left for     */
  44                                 /* 'shift' systolic pulses, and right   */
  45                                 /* for 'bshift' pulses. Forces are      */
  46                                 /* shifted right for 'shift' pulses     */
  47                                 /* and left for 'bshift' pulses         */
  48                                 /* This way is not necessary to shift   */
  49                                 /* the coordinates over the entire ring */
  50   int  homenr[MAXNODES];        /* The number of home particles         */
  51   int  index[MAXNODES];         /* The starting of the home atoms       */
  52   int  cgload[MAXNODES];        /* Division of charge groups over CPUS  */
  53                                 /* This is static, i.e. it does not     */
  54                                 /* change during the simulation         */
  55   int  workload[MAXNODES];      /* This is the load for neighbor-       */
  56                                 /* searching, this is initially the same*/
  57                                 /* as cgload, but may change due to     */
  58                                 /* dynamic load balancing               */
  59 } t_nsborder;
  60
  61 #define START(nsb)  ((nsb)->index[(nsb)->nodeid])
  62 #define HOMENR(nsb) ((nsb)->homenr[(nsb)->nodeid])
  63 #define CG0(nsb)    (((nsb)->nodeid == 0) ? 0 : (nsb)->cgload[(nsb)->nodeid-1])
  64 #define CG1(nsb)    ((nsb)->cgload[(nsb)->nodeid])