src/gmxlib/mvxvf.c

   1 /*
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  10  *                        VERSION 3.2.0
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  14  * check out http://www.gromacs.org for more information.
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  16  * This program is free software; you can redistribute it and/or
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  36 /* This file is completely threadsafe - keep it that way! */
  37
  38 #include <sysstuff.h>
  39 #include <string.h>
  40 #include "typedefs.h"
  41 #include "main.h"
  42 #include "assert.h"
  43 #include "mvdata.h"
  44 #include "network.h"
  45 #include "smalloc.h"
  46 #include "fatal.h"
  47 #include "symtab.h"
  48 #include "main.h"
  49 #include "typedefs.h"
  50 #include "vec.h"
  51 #include "tgroup.h"
  52 #include "block_tx.h"
  53 #include "nrnb.h"
  54
  55 void move_rvecs(FILE *log,bool bForward,bool bSum,
  56                 int left,int right,rvec vecs[],rvec buf[],
  57                 int shift,t_nsborder *nsb,t_nrnb *nrnb)
  58 {
  59   int    i,j,j0=137,j1=391;
  60   int    cur,nsum;
  61 #define next ((cur+1) % nsb->nnodes)
  62 #define prev ((cur-1+nsb->nnodes) % nsb->nnodes)
  63
  64   if (bSum)
  65     cur=(nsb->nodeid+nsb->shift) % nsb->nnodes;
  66   else
  67     cur=nsb->nodeid;
  68
  69   nsum=0;
  70   for(i=0; (i<shift); i++) {
  71     if (bSum) {
  72       if (bForward) {
  73         j0=nsb->index[prev];
  74         j1=j0+nsb->homenr[prev];
  75       }
  76       else {
  77         j0=nsb->index[next];
  78         j1=j0+nsb->homenr[next];
  79       }
  80       for(j=j0; (j<j1); j++) {
  81         clear_rvec(buf[j]);
  82       }
  83     }
  84     /* Forward pulse around the ring, to increasing NODE number */
  85     if (bForward) {
  86       if (bSum)
  87         gmx_tx_rx_real(right,vecs[nsb->index[cur]], nsb->homenr[cur]*DIM,
  88                        left,buf [nsb->index[prev]],nsb->homenr[prev]*DIM);
  89       else
  90         gmx_tx_rx_real(right,vecs[nsb->index[cur]], nsb->homenr[cur]*DIM,
  91                        left, vecs[nsb->index[prev]],nsb->homenr[prev]*DIM);
  92       /* Wait for communication to end */
  93       gmx_wait(right,left);
  94     }
  95
  96     /* Backward pulse around the ring, to decreasing NODE number */
  97     else {
  98       if (bSum)
  99         gmx_tx_rx_real(left, vecs[nsb->index[cur]], nsb->homenr[cur]*DIM,
 100                        right,buf [nsb->index[next]],nsb->homenr[next]*DIM);
 101       else
 102         gmx_tx_rx_real(left, vecs[nsb->index[cur]], nsb->homenr[cur]*DIM,
 103                        right,vecs[nsb->index[next]],nsb->homenr[next]*DIM);
 104       /* Wait for communication to end */
 105       gmx_wait(left,right);
 106     }
 107
 108     /* Actual summation */
 109     if (bSum) {
 110       for(j=j0; (j<j1); j++) {
 111         rvec_inc(vecs[j],buf[j]);
 112       }
 113       nsum+=(j1-j0);
 114     }
 115     if (bForward)
 116       cur=prev;
 117     else
 118       cur=next;
 119   }
 120   if (nsum > 0)
 121     inc_nrnb(nrnb,eNR_FSUM,nsum);
 122 #undef next
 123 #undef prev
 124 }
 125
 126 void move_x(FILE *log,
 127             int left,int right,rvec x[],t_nsborder *nsb,
 128             t_nrnb *nrnb)
 129 {
 130   move_rvecs(log,FALSE,FALSE,left,right,x,NULL,nsb->shift,nsb,nrnb);
 131   move_rvecs(log,TRUE, FALSE,left,right,x,NULL,nsb->bshift,nsb,nrnb);
 132
 133   where();
 134 }
 135
 136 void move_f(FILE *log,
 137             int left,int right,rvec f[],rvec fadd[],
 138             t_nsborder *nsb,t_nrnb *nrnb)
 139 {
 140   move_rvecs(log,TRUE, TRUE,left,right,f,fadd,nsb->shift,nsb,nrnb);
 141   move_rvecs(log,FALSE,TRUE,left,right,f,fadd,nsb->bshift,nsb,nrnb);
 142
 143   where();
 144 }
 145
 146 void move_cgcm(FILE *log,t_commrec *cr,rvec cg_cm[],int nload[])
 147 {
 148   int i,start,nr;
 149   int cur=cr->nodeid;
 150 #define next ((cur+1) % cr->nnodes)
 151
 152   for(i=0; (i<cr->nnodes-1); i++) {
 153     start = (cur == 0) ? 0 : nload[cur-1];
 154     nr    = nload[cur] - start;
 155     gmx_tx(cr->left, cg_cm[start], nr*sizeof(cg_cm[0]));
 156 #ifdef DEBUG
 157     fprintf(log,"move_cgcm: TX start=%d, nr=%d\n",start,nr);
 158 #endif
 159     start = (next == 0) ? 0 : nload[next-1];
 160     nr    = nload[next] - start;
 161     gmx_rx(cr->right,cg_cm[start], nr*sizeof(cg_cm[0]));
 162 #ifdef DEBUG
 163     fprintf(log,"move_cgcm: RX start=%d, nr=%d\n",start,nr);
 164 #endif
 165     gmx_tx_wait(cr->left);
 166     gmx_rx_wait(cr->right);
 167
 168     cur=next;
 169   }
 170 #undef next
 171 }
 172
 173