src/mdlib/mvxvf.c

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
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  18  * of the License, or (at your option) any later version.
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  33  * GROningen Mixture of Alchemy and Childrens' Stories
  34  */
  35 /* This file is completely threadsafe - keep it that way! */
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #include <sysstuff.h>
  41 #include <string.h>
  42 #include "typedefs.h"
  43 #include "main.h"
  44 #include "mvdata.h"
  45 #include "network.h"
  46 #include "smalloc.h"
  47 #include "gmx_fatal.h"
  48 #include "symtab.h"
  49 #include "main.h"
  50 #include "typedefs.h"
  51 #include "vec.h"
  52 #include "tgroup.h"
  53 #include "nrnb.h"
  54 #include "partdec.h"
  55
  56 void move_rvecs(const t_commrec *cr,gmx_bool bForward,gmx_bool bSum,
  57                 int left,int right,rvec vecs[],rvec buf[],
  58                 int shift,t_nrnb *nrnb)
  59 {
  60     int    i,j,j0=137,j1=391;
  61     int    cur,nsum;
  62     int    *index;
  63 #define next ((cur + 1) % cr->nnodes)
  64 #define prev ((cur - 1 + cr->nnodes) % cr->nnodes)
  65
  66 #define HOMENRI(ind,i) ((ind)[(i)+1] - (ind)[(i)])
  67
  68     index = pd_index(cr);
  69
  70     if (bSum)
  71         cur = (cr->nodeid + pd_shift(cr)) % cr->nnodes;
  72     else
  73         cur = cr->nodeid;
  74
  75     nsum=0;
  76     for(i=0; (i<shift); i++) {
  77         if (bSum) {
  78             if (bForward) {
  79                 j0 = index[prev];
  80                 j1 = index[prev+1];
  81             }
  82             else {
  83                 j0 = index[next];
  84                 j1 = index[next+1];
  85             }
  86             for(j=j0; (j<j1); j++) {
  87                 clear_rvec(buf[j]);
  88             }
  89         }
  90         /* Forward pulse around the ring, to increasing NODE number */
  91         if (bForward) {
  92             if (bSum)
  93                 gmx_tx_rx_real(cr,
  94                                GMX_RIGHT,vecs[index[cur ]],HOMENRI(index,cur )*DIM,
  95                                GMX_LEFT, buf [index[prev]],HOMENRI(index,prev)*DIM);
  96             else
  97                 gmx_tx_rx_real(cr,
  98                                GMX_RIGHT,vecs[index[cur ]],HOMENRI(index,cur )*DIM,
  99                                GMX_LEFT, vecs[index[prev]],HOMENRI(index,prev)*DIM);
 100             /* Wait for communication to end */
 101             gmx_wait(cr, right,left);
 102         }
 103
 104         /* Backward pulse around the ring, to decreasing NODE number */
 105         else {
 106             if (bSum)
 107                 gmx_tx_rx_real(cr,
 108                                GMX_LEFT, vecs[index[cur ]],HOMENRI(index,cur )*DIM,
 109                                GMX_RIGHT,buf [index[next]],HOMENRI(index,next)*DIM);
 110             else
 111                 gmx_tx_rx_real(cr,
 112                                GMX_LEFT, vecs[index[cur ]],HOMENRI(index,cur )*DIM,
 113                                GMX_RIGHT,vecs[index[next]],HOMENRI(index,next)*DIM);
 114             /* Wait for communication to end */
 115             gmx_wait(cr, left,right);
 116         }
 117
 118         /* Actual summation */
 119         if (bSum) {
 120             for(j=j0; (j<j1); j++) {
 121                 rvec_inc(vecs[j],buf[j]);
 122             }
 123             nsum+=(j1-j0);
 124         }
 125         if (bForward)
 126             cur=prev;
 127         else
 128             cur=next;
 129     }
 130     if (nsum > 0)
 131         inc_nrnb(nrnb,eNR_FSUM,nsum);
 132 #undef next
 133 #undef prev
 134 }
 135
 136
 137 void move_reals(const t_commrec *cr,gmx_bool bForward,gmx_bool bSum,
 138                 int left,int right,real reals[],real buf[],
 139                 int shift,t_nrnb *nrnb)
 140 {
 141     int    i,j,j0=137,j1=391;
 142     int    cur,nsum;
 143     int    *index;
 144 #define next ((cur + 1) % cr->nnodes)
 145 #define prev ((cur - 1 + cr->nnodes) % cr->nnodes)
 146
 147 #define HOMENRI(ind,i) ((ind)[(i)+1] - (ind)[(i)])
 148
 149     index = pd_index(cr);
 150
 151     if (bSum)
 152     {
 153         cur = (cr->nodeid + pd_shift(cr)) % cr->nnodes;
 154     }
 155     else
 156     {
 157         cur = cr->nodeid;
 158     }
 159
 160     nsum=0;
 161     for(i=0; (i<shift); i++)
 162     {
 163         if (bSum)
 164         {
 165             if (bForward)
 166             {
 167                 j0 = index[prev];
 168                 j1 = index[prev+1];
 169             }
 170             else
 171             {
 172                 j0 = index[next];
 173                 j1 = index[next+1];
 174             }
 175             for(j=j0; (j<j1); j++)
 176             {
 177                 buf[j] = 0.0;
 178             }
 179         }
 180         /* Forward pulse around the ring, to increasing NODE number */
 181         if (bForward)
 182         {
 183             if (bSum)
 184             {    gmx_tx_rx_real(cr,
 185                                 GMX_RIGHT,reals+index[cur ],HOMENRI(index,cur ),
 186                                 GMX_LEFT, buf+index[prev],HOMENRI(index,prev));
 187             }
 188             else
 189             {
 190                 gmx_tx_rx_real(cr,
 191                                GMX_RIGHT,reals+index[cur ],HOMENRI(index,cur ),
 192                                GMX_LEFT, reals+index[prev],HOMENRI(index,prev));
 193             }
 194             /* Wait for communication to end */
 195             gmx_wait(cr, right,left);
 196         }
 197         else
 198         {
 199                  /* Backward pulse around the ring, to decreasing NODE number */
 200             if (bSum)
 201             {
 202                 gmx_tx_rx_real(cr,
 203                                GMX_LEFT, reals+index[cur ],HOMENRI(index,cur ),
 204                                GMX_RIGHT,buf+index[next],HOMENRI(index,next));
 205             }
 206             else
 207             {
 208                 gmx_tx_rx_real(cr,
 209                                GMX_LEFT, reals+index[cur ],HOMENRI(index,cur ),
 210                                GMX_RIGHT,reals+index[next],HOMENRI(index,next));
 211                 /* Wait for communication to end */
 212             }
 213             gmx_wait(cr, left,right);
 214         }
 215
 216         /* Actual summation */
 217         if (bSum)
 218         {
 219             for(j=j0; (j<j1); j++)
 220             {
 221                 reals[j] += buf[j];
 222             }
 223             nsum+=(j1-j0);
 224         }
 225         if (bForward)
 226         {
 227             cur=prev;
 228         }
 229         else
 230         {
 231             cur=next;
 232         }
 233     }
 234
 235     if (nsum > 0)
 236     {
 237         inc_nrnb(nrnb,eNR_FSUM,nsum/3);
 238     }
 239 #undef next
 240 #undef prev
 241 }
 242
 243 void move_x(FILE *log,const t_commrec *cr,
 244             int left,int right,rvec x[],
 245             t_nrnb *nrnb)
 246 {
 247   move_rvecs(cr,FALSE,FALSE,left,right,x,NULL,pd_shift(cr),nrnb);
 248   move_rvecs(cr,TRUE, FALSE,left,right,x,NULL,pd_bshift(cr),nrnb);
 249
 250   where();
 251 }
 252
 253 void move_rborn(FILE *log,const t_commrec *cr,
 254                 int left,int right,real rborn[],
 255                 t_nrnb *nrnb)
 256 {
 257     move_reals(cr,FALSE,FALSE,left,right,rborn,NULL,pd_shift(cr),nrnb);
 258     move_reals(cr,TRUE, FALSE,left,right,rborn,NULL,pd_bshift(cr),nrnb);
 259
 260     where();
 261 }
 262
 263 void move_f(FILE *log,const t_commrec *cr,
 264             int left,int right,rvec f[],rvec fadd[],
 265             t_nrnb *nrnb)
 266 {
 267   move_rvecs(cr,TRUE, TRUE,left,right,f,fadd,pd_shift(cr),nrnb);
 268   move_rvecs(cr,FALSE,TRUE,left,right,f,fadd,pd_bshift(cr),nrnb);
 269
 270   where();
 271 }
 272
 273 void move_gpol(FILE *log,const t_commrec *cr,
 274                int left,int right,real gpol[],real gpol_add[],
 275                t_nrnb *nrnb)
 276 {
 277     move_reals(cr,TRUE, TRUE,left,right,gpol,gpol_add,pd_shift(cr),nrnb);
 278     move_reals(cr,FALSE,TRUE,left,right,gpol,gpol_add,pd_bshift(cr),nrnb);
 279
 280     where();
 281 }
 282
 283
 284 void move_cgcm(FILE *log,const t_commrec *cr,rvec cg_cm[])
 285 {
 286   int i,start,nr;
 287   int cur=cr->nodeid;
 288   int *cgindex;
 289
 290 #define next ((cur+1) % cr->nnodes)
 291
 292   cgindex = pd_cgindex(cr);
 293
 294   for(i=0; (i<cr->nnodes-1); i++) {
 295     start = cgindex[cur];
 296     nr    = cgindex[cur+1] - start;
 297
 298     gmx_tx(cr,GMX_LEFT, cg_cm[start], nr*sizeof(cg_cm[0]));
 299 #ifdef DEBUG
 300     fprintf(log,"move_cgcm: TX start=%d, nr=%d\n",start,nr);
 301 #endif
 302     start = cgindex[next];
 303     nr    = cgindex[next+1] - start;
 304
 305     gmx_rx(cr,GMX_RIGHT,cg_cm[start], nr*sizeof(cg_cm[0]));
 306 #ifdef DEBUG
 307     fprintf(log,"move_cgcm: RX start=%d, nr=%d\n",start,nr);
 308 #endif
 309     gmx_tx_wait(cr,GMX_LEFT);
 310     gmx_rx_wait(cr,GMX_RIGHT);
 311
 312     if (debug)
 313       fprintf(debug,"cgcm[0][XX] %f\n",cg_cm[0][XX]);
 314
 315     cur=next;
 316   }
 317 #undef next
 318 }
 319
 320