gcc/testsuite/gcc.target/aarch64/pr60697.c

   1 /* { dg-do compile } */
   2 /* { dg-options "-w -O3 -mcpu=cortex-a53" } */
   3 typedef struct __sFILE __FILE;
   4 typedef __FILE FILE;
   5 typedef int atom_id;
   6 typedef float real;
   7 typedef real rvec[3];
   8 typedef real matrix[3][3];
   9 enum {
  10   ebCGS,ebMOLS,ebSBLOCKS,ebNR
  11 };
  12 enum {
  13   efepNO, efepYES, efepNR
  14 };
  15 enum {
  16   esolNO, esolMNO, esolWATER, esolWATERWATER, esolNR
  17 };
  18 typedef struct {
  19   int nr;
  20   atom_id *index;
  21   atom_id *a;
  22 } t_block;
  23 enum {
  24   F_LJ,
  25   F_LJLR,
  26   F_SR,
  27   F_LR,
  28   F_DVDL,
  29 };
  30 typedef struct {
  31   t_block excl;
  32 } t_atoms;
  33 typedef struct {
  34   t_atoms atoms;
  35   t_block blocks[ebNR];
  36 } t_topology;
  37 typedef struct {
  38 } t_nsborder;
  39 extern FILE *debug;
  40 typedef struct {
  41 } t_nrnb;
  42 typedef struct {
  43   int nri,maxnri;
  44   int nrj,maxnrj;
  45   int maxlen;
  46   int solvent;
  47   int *gid;
  48   int *jindex;
  49   atom_id *jjnr;
  50   int *nsatoms;
  51 } t_nblist;
  52 typedef struct {
  53   int nrx,nry,nrz;
  54 } t_grid;
  55 typedef struct {
  56 } t_commrec;
  57 enum { eNL_VDWQQ, eNL_VDW, eNL_QQ,
  58        eNL_VDWQQ_FREE, eNL_VDW_FREE, eNL_QQ_FREE,
  59        eNL_VDWQQ_SOLMNO, eNL_VDW_SOLMNO, eNL_QQ_SOLMNO,
  60        eNL_VDWQQ_WATER, eNL_QQ_WATER,
  61        eNL_VDWQQ_WATERWATER, eNL_QQ_WATERWATER,
  62        eNL_NR };
  63 typedef struct {
  64   real rlist,rlistlong;
  65   real rcoulomb_switch,rcoulomb;
  66   real rvdw_switch,rvdw;
  67   int efep;
  68   int cg0,hcg;
  69   int *solvent_type;
  70   int *mno_index;
  71   rvec *cg_cm;
  72   t_nblist nlist_sr[eNL_NR];
  73   t_nblist nlist_lr[eNL_NR];
  74   int bTwinRange;
  75   rvec *f_twin;
  76   int *eg_excl;
  77 } t_forcerec;
  78 typedef struct {
  79   real *chargeA,*chargeB,*chargeT;
  80   int *bPerturbed;
  81   int *typeA,*typeB;
  82   unsigned short *cTC,*cENER,*cACC,*cFREEZE,*cXTC,*cVCM;
  83 } t_mdatoms;
  84 enum { egCOUL, egLJ, egBHAM, egLR, egLJLR, egCOUL14, egLJ14, egNR };
  85 typedef struct {
  86   real *ee[egNR];
  87 } t_grp_ener;
  88 typedef struct {
  89   t_grp_ener estat;
  90 } t_groups;
  91 typedef unsigned long t_excl;
  92 static void reset_nblist(t_nblist *nl)
  93 {
  94   nl->nri = 0;
  95   nl->nrj = 0;
  96   nl->maxlen = 0;
  97   if (nl->maxnri > 0) {
  98     nl->gid[0] = -1;
  99     if (nl->maxnrj > 1) {
 100       nl->jindex[0] = 0;
 101       nl->jindex[1] = 0;
 102     }
 103   }
 104 }
 105 static void reset_neighbor_list(t_forcerec *fr,int bLR,int eNL)
 106 {
 107     reset_nblist(&(fr->nlist_lr[eNL]));
 108 }
 109 static void close_i_nblist(t_nblist *nlist)
 110 {
 111   int nri = nlist->nri;
 112   int len;
 113   nlist->jindex[nri+1] = nlist->nrj;
 114   len=nlist->nrj - nlist->jindex[nri];
 115   if (nlist->solvent==esolMNO)
 116     len *= nlist->nsatoms[3*nri];
 117   if(len > nlist->maxlen)
 118     nlist->maxlen = len;
 119 }
 120 static void close_nblist(t_nblist *nlist)
 121 {
 122   if (nlist->maxnri > 0) {
 123     int nri = nlist->nri;
 124     if ((nlist->jindex[nri+1] > nlist->jindex[nri]) &&
 125  (nlist->gid[nri] != -1)) {
 126       nlist->nri++;
 127       nlist->jindex[nri+2] = nlist->nrj;
 128     }
 129   }
 130 }
 131 static void close_neighbor_list(t_forcerec *fr,int bLR,int eNL)
 132 {
 133     close_nblist(&(fr->nlist_lr[eNL]));
 134 }
 135 static void add_j_to_nblist(t_nblist *nlist,atom_id j_atom)
 136 {
 137   int nrj=nlist->nrj;
 138   nlist->jjnr[nrj] = j_atom;
 139   nlist->nrj ++;
 140 }
 141 static void put_in_list(int bHaveLJ[],
 142           int ngid,t_mdatoms *md,
 143           int icg,int jgid,int nj,atom_id jjcg[],
 144           atom_id index[],
 145           t_excl bExcl[],int shift,
 146           t_forcerec *fr,int bLR,
 147           int bVDWOnly,int bCoulOnly)
 148 {
 149   t_nblist *vdwc,*vdw,*coul;
 150   t_nblist *vdwc_ww=((void *)0),*coul_ww=((void *)0);
 151   t_nblist *vdwc_free=((void *)0),*vdw_free=((void *)0),*coul_free=((void *)0);
 152   int i,j,jcg,igid,gid,ind_ij;
 153   atom_id jj,jj0,jj1,i_atom;
 154   int i0,nicg,len;
 155   int *type,*typeB;
 156   unsigned short *cENER;
 157   real *charge,*chargeB;
 158   real qi,qiB,qq,rlj;
 159   int bWater,bMNO,bFree,bFreeJ,bNotEx,*bPert;
 160   charge = md->chargeA;
 161   chargeB = md->chargeB;
 162   type = md->typeA;
 163   typeB = md->typeB;
 164   cENER = md->cENER;
 165   bPert = md->bPerturbed;
 166   i0 = index[icg];
 167   nicg = index[icg+1]-i0;
 168   bMNO = (fr->solvent_type[icg] == esolMNO);
 169   if (bLR) {
 170     if (bWater) {
 171       vdw = &fr->nlist_lr[eNL_VDW];
 172       coul = &fr->nlist_lr[eNL_QQ_WATER];
 173       vdwc_ww = &fr->nlist_lr[eNL_VDWQQ_WATERWATER];
 174     } else if(bMNO) {
 175       vdwc = &fr->nlist_lr[eNL_VDWQQ_SOLMNO];
 176     }
 177     if (fr->efep != efepNO) {
 178       vdw_free = &fr->nlist_lr[eNL_VDW_FREE];
 179       coul_free = &fr->nlist_lr[eNL_QQ_FREE];
 180     }
 181   }
 182   else {
 183     if (bWater) {
 184     } else if(bMNO) {
 185       vdwc = &fr->nlist_sr[eNL_VDWQQ_SOLMNO];
 186     }
 187     if (fr->efep != efepNO) {
 188       vdwc_free = &fr->nlist_sr[eNL_VDWQQ_FREE];
 189     }
 190   }
 191   if (fr->efep==efepNO) {
 192     if (bWater) {
 193       igid = cENER[i_atom];
 194       gid = ((igid < jgid) ? (igid*ngid+jgid) : (jgid*ngid+igid));
 195       if (!bCoulOnly && !bVDWOnly) {
 196  new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,((void *)0));
 197  new_i_nblist(vdwc_ww,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,((void *)0));
 198       }
 199       if (!bCoulOnly)
 200  new_i_nblist(vdw,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,((void *)0));
 201       if (!bVDWOnly) {
 202  new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid,((void *)0));
 203  new_i_nblist(coul_ww,bLR ? F_LR : F_SR,i_atom,shift,gid,((void *)0));
 204       }
 205       for(j=0; (j<nj); j++) {
 206  jcg=jjcg[j];
 207  if (jcg==icg)
 208  jj0 = index[jcg];
 209  if (bWater && (fr->solvent_type[jcg] == esolWATER)) {
 210    if (bVDWOnly)
 211      add_j_to_nblist(vdw,jj0);
 212    else {
 213        add_j_to_nblist(coul_ww,jj0);
 214        add_j_to_nblist(vdwc_ww,jj0);
 215    }
 216  } else {
 217    jj1 = index[jcg+1];
 218    if (bCoulOnly) {
 219      for(jj=jj0; (jj<jj1); jj++) {
 220        if (fabs(charge[jj]) > 1.2e-38)
 221   add_j_to_nblist(coul,jj);
 222      }
 223    } else if (bVDWOnly) {
 224      for(jj=jj0; (jj<jj1); jj++)
 225        if (bHaveLJ[type[jj]])
 226   add_j_to_nblist(vdw,jj);
 227    } else {
 228      for(jj=jj0; (jj<jj1); jj++) {
 229        if (bHaveLJ[type[jj]]) {
 230   if (fabs(charge[jj]) > 1.2e-38)
 231     add_j_to_nblist(vdwc,jj);
 232     add_j_to_nblist(vdw,jj);
 233        } else if (fabs(charge[jj]) > 1.2e-38)
 234   add_j_to_nblist(coul,jj);
 235      }
 236    }
 237  }
 238       }
 239       close_i_nblist(vdw);
 240       close_i_nblist(coul);
 241       close_i_nblist(vdwc);
 242       close_i_nblist(coul_ww);
 243       close_i_nblist(vdwc_ww);
 244     } else if (bMNO) {
 245       igid = cENER[i_atom];
 246       gid = ((igid < jgid) ? (igid*ngid+jgid) : (jgid*ngid+igid));
 247       if (!bCoulOnly && !bVDWOnly)
 248  new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,
 249        &(fr->mno_index[icg*3]));
 250       if (!bCoulOnly)
 251  new_i_nblist(vdw,bLR ? F_LR : F_SR,i_atom,shift,gid,
 252        &(fr->mno_index[icg*3]));
 253       if (!bVDWOnly)
 254  new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid,
 255        &(fr->mno_index[icg*3]));
 256       for(j=0; (j<nj); j++) {
 257  jcg=jjcg[j];
 258  if (jcg == icg)
 259  jj0 = index[jcg];
 260  jj1=index[jcg+1];
 261  for(jj=jj0; (jj<jj1); jj++) {
 262    if (bCoulOnly) {
 263      if (fabs(charge[jj]) > 1.2e-38)
 264        add_j_to_nblist(coul,jj);
 265    } else if (bVDWOnly) {
 266      if (bHaveLJ[type[jj]])
 267        add_j_to_nblist(vdw,jj);
 268    } else {
 269      if (bHaveLJ[type[jj]]) {
 270        if (fabs(charge[jj]) > 1.2e-38)
 271   add_j_to_nblist(vdwc,jj);
 272   add_j_to_nblist(vdw,jj);
 273      } else if (fabs(charge[jj]) > 1.2e-38)
 274        add_j_to_nblist(coul,jj);
 275    }
 276  }
 277  close_i_nblist(vdw);
 278  close_i_nblist(coul);
 279  close_i_nblist(vdwc);
 280       }
 281     } else {
 282       for(i=0; i<nicg; i++) {
 283  igid = cENER[i_atom];
 284  gid = ((igid < jgid) ? (igid*ngid+jgid) : (jgid*ngid+igid));
 285  qi = charge[i_atom];
 286  if (!bCoulOnly && !bVDWOnly)
 287    new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,((void *)0));
 288  if (!bCoulOnly)
 289    new_i_nblist(vdw,bLR ? F_LR : F_SR,i_atom,shift,gid,((void *)0));
 290  if (!bVDWOnly)
 291    new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid,((void *)0));
 292  if (!(bVDWOnly || fabs(qi)<1.2e-38) || !(bCoulOnly || !bHaveLJ[type[i_atom]])) {
 293    for(j=0; (j<nj); j++) {
 294      jcg=jjcg[j];
 295      if (jcg == icg)
 296        jj0 = i0 + i + 1;
 297      else
 298        jj0 = index[jcg];
 299      jj1=index[jcg+1];
 300      for(jj=jj0; jj<jj1; jj++) {
 301        bNotEx = !((int) ((bExcl)[((atom_id) (jj))] & (1<<((atom_id) (i)))));
 302        if (bNotEx) {
 303   if (bCoulOnly) {
 304                   if (fabs(charge[jj]) > 1.2e-38)
 305                     add_j_to_nblist(coul,jj);
 306   } else if (bVDWOnly) {
 307     if (bHaveLJ[type[jj]])
 308       add_j_to_nblist(vdw,jj);
 309   } else {
 310     if (bHaveLJ[type[jj]]) {
 311       if (fabs(qi) > 1.2e-38 && (fabs(charge[jj]) > 1.2e-38))
 312         add_j_to_nblist(vdwc,jj);
 313         add_j_to_nblist(vdw,jj);
 314     } else if (fabs(qi) > 1.2e-38 && (fabs(charge[jj]) > 1.2e-38))
 315       add_j_to_nblist(coul,jj);
 316   }
 317        }
 318      }
 319    }
 320  }
 321  close_i_nblist(vdw);
 322  close_i_nblist(coul);
 323  close_i_nblist(vdwc);
 324       }
 325     }
 326   } else {
 327     for(i=0; i<nicg; i++) {
 328       igid = cENER[i_atom];
 329       gid = ((igid < jgid) ? (igid*ngid+jgid) : (jgid*ngid+igid));
 330       qi = charge[i_atom];
 331       qiB = chargeB[i_atom];
 332       if (!bCoulOnly && !bVDWOnly)
 333  new_i_nblist(vdwc,bLR ? F_LJLR : F_LJ,i_atom,shift,gid,
 334        bMNO ? &(fr->mno_index[icg*3]) : ((void *)0));
 335       if (!bCoulOnly)
 336  new_i_nblist(vdw,bLR ? F_LR : F_SR,i_atom,shift,gid,
 337        bMNO ? &(fr->mno_index[icg*3]) : ((void *)0));
 338  new_i_nblist(coul,bLR ? F_LR : F_SR,i_atom,shift,gid,
 339        bMNO ? &(fr->mno_index[icg*3]) : ((void *)0));
 340       new_i_nblist(vdw_free,F_DVDL,i_atom,shift,gid,((void *)0));
 341       new_i_nblist(coul_free,F_DVDL,i_atom,shift,gid,((void *)0));
 342       new_i_nblist(vdwc_free,F_DVDL,i_atom,shift,gid,((void *)0));
 343       if (!(bVDWOnly || (fabs(qi)<1.2e-38 && fabs(qiB)<1.2e-38)) ||
 344    !(bCoulOnly || (!bHaveLJ[type[i_atom]] && !bHaveLJ[typeB[i_atom]]))) {
 345  for(j=0; (j<nj); j++) {
 346    jcg=jjcg[j];
 347    if (jcg == icg)
 348      jj0 = i0 + i + 1;
 349    else
 350      jj0 = index[jcg];
 351    jj1=index[jcg+1];
 352    bFree = bPert[i_atom];
 353    for(jj=jj0; (jj<jj1); jj++) {
 354      bFreeJ = bFree || bPert[jj];
 355      if ((!bWater && !bMNO) || i==0 || bFreeJ) {
 356        bNotEx = !((int) ((bExcl)[((atom_id) (jj))] & (1<<((atom_id) (i)))));
 357        if (bNotEx) {
 358                 if (bFreeJ) {
 359     if (bCoulOnly)
 360       add_j_to_nblist(coul_free,jj);
 361     else if (bVDWOnly)
 362       add_j_to_nblist(vdw_free,jj);
 363       add_j_to_nblist(vdwc_free,jj);
 364   } else if (bCoulOnly) {
 365                     add_j_to_nblist(coul,jj);
 366                 } else if (bVDWOnly) {
 367                   if (bHaveLJ[type[jj]])
 368                     add_j_to_nblist(vdw,jj);
 369                 } else {
 370                   if (bHaveLJ[type[jj]]) {
 371                     if (fabs(qi) > 1.2e-38 && (fabs(charge[jj]) > 1.2e-38))
 372                       add_j_to_nblist(vdwc,jj);
 373                       add_j_to_nblist(vdw,jj);
 374                   } else if (fabs(qi) > 1.2e-38 && (fabs(charge[jj]) > 1.2e-38))
 375                     add_j_to_nblist(coul,jj);
 376                 }
 377        }
 378      }
 379    }
 380  }
 381       }
 382       close_i_nblist(vdw);
 383       close_i_nblist(coul);
 384       close_i_nblist(vdwc);
 385       if (bWater && (i==0)) {
 386  close_i_nblist(coul_ww);
 387  close_i_nblist(vdwc_ww);
 388       }
 389       close_i_nblist(vdw_free);
 390       close_i_nblist(coul_free);
 391       close_i_nblist(vdwc_free);
 392     }
 393   }
 394 }
 395 static void setexcl(atom_id start,atom_id end,t_block *excl,int b,
 396       t_excl bexcl[])
 397 {
 398   atom_id i,k;
 399   if (b) {
 400     for(i=start; i<end; i++) {
 401       for(k=excl->index[i]; k<excl->index[i+1]; k++) {
 402  (bexcl)[((atom_id) (excl->a[k]))] |= (1<<((atom_id) (i-start)));
 403       }
 404     }
 405   }
 406 }
 407 int calc_naaj(int icg,int cgtot)
 408 {
 409   int naaj;
 410   if ((cgtot % 2) == 1) {
 411     naaj = 1+(cgtot/2);
 412   }
 413   else if ((cgtot % 4) == 0) {
 414     if (icg < cgtot/2) {
 415       if ((icg % 2) == 0)
 416  naaj=1+(cgtot/2);
 417     }
 418     else {
 419       if ((icg % 2) == 1)
 420  naaj=1+(cgtot/2);
 421     }
 422   }
 423   else {
 424     if ((icg % 2) == 0)
 425       naaj=1+(cgtot/2);
 426     else
 427       naaj=cgtot/2;
 428   }
 429   return naaj;
 430 }
 431 static void get_dx(int Nx,real gridx,real grid_x,real rc2,real x,
 432          int *dx0,int *dx1,real *dcx2)
 433 {
 434   real dcx,tmp;
 435   int xgi,xgi0,xgi1,i;
 436   xgi = (int)(Nx+x*grid_x)-Nx;
 437   if (xgi < 0) {
 438     *dx0 = 0;
 439     *dx1 = -1;
 440   } else if (xgi >= Nx) {
 441     *dx0 = Nx;
 442     *dx1 = Nx-1;
 443   } else {
 444     dcx2[xgi] = 0;
 445     *dx0 = xgi;
 446     xgi0 = xgi-1;
 447     *dx1 = xgi;
 448     xgi1 = xgi+1;
 449   }
 450   for(i=xgi0; i>=0; i--) {
 451      dcx = (i+1)*gridx-x;
 452      tmp = dcx*dcx;
 453      if (tmp >= rc2)
 454      *dx0 = i;
 455      dcx2[i] = tmp;
 456   }
 457   for(i=xgi1; i<Nx; i++) {
 458      dcx = i*gridx-x;
 459      tmp = dcx*dcx;
 460      if (tmp >= rc2)
 461      *dx1 = i;
 462      dcx2[i] = tmp;
 463   }
 464 }
 465 static void do_longrange(FILE *log,t_commrec *cr,t_topology *top,t_forcerec *fr,
 466     int ngid,t_mdatoms *md,int icg,
 467     int jgid,int nlr,
 468     atom_id lr[],t_excl bexcl[],int shift,
 469     rvec x[],rvec box_size,t_nrnb *nrnb,
 470     real lambda,real *dvdlambda,
 471     t_groups *grps,int bVDWOnly,int bCoulOnly,
 472     int bDoForces,int bHaveLJ[])
 473 {
 474   int i;
 475   for(i=0; (i<eNL_NR); i++) {
 476     if ((fr->nlist_lr[i].nri > fr->nlist_lr[i].maxnri-32) || bDoForces) {
 477       close_neighbor_list(fr,1,i);
 478       do_fnbf(log,cr,fr,x,fr->f_twin,md,
 479        grps->estat.ee[egLJLR],grps->estat.ee[egLR],box_size,
 480        nrnb,lambda,dvdlambda,1,i);
 481       reset_neighbor_list(fr,1,i);
 482     }
 483   }
 484   if (!bDoForces) {
 485     put_in_list(bHaveLJ,ngid,md,icg,jgid,nlr,lr,top->blocks[ebCGS].index,
 486                               bexcl,shift,fr,
 487   1,bVDWOnly,bCoulOnly);
 488   }
 489 }
 490 static int ns5_core(FILE *log,t_commrec *cr,t_forcerec *fr,int cg_index[],
 491       matrix box,rvec box_size,int ngid,
 492       t_topology *top,t_groups *grps,
 493       t_grid *grid,rvec x[],t_excl bexcl[],int *bExcludeAlleg,
 494       t_nrnb *nrnb,t_mdatoms *md,
 495       real lambda,real *dvdlambda,
 496       int bHaveLJ[])
 497 {
 498   static atom_id **nl_lr_ljc,**nl_lr_one,**nl_sr=((void *)0);
 499   static int *nlr_ljc,*nlr_one,*nsr;
 500   static real *dcx2=((void *)0),*dcy2=((void *)0),*dcz2=((void *)0);
 501   t_block *cgs=&(top->blocks[ebCGS]);
 502   unsigned short *gid=md->cENER;
 503   int tx,ty,tz,dx,dy,dz,cj;
 504   int dx0,dx1,dy0,dy1,dz0,dz1;
 505   int Nx,Ny,Nz,shift=-1,j,nrj,nns,nn=-1;
 506   real gridx,gridy,gridz,grid_x,grid_y,grid_z;
 507   int icg=-1,iicg,cgsnr,i0,nri,naaj,min_icg,icg_naaj,jjcg,cgj0,jgid;
 508   int bVDWOnly,bCoulOnly;
 509   rvec xi,*cgcm;
 510   real r2,rs2,rvdw2,rcoul2,rm2,rl2,XI,YI,ZI,dcx,dcy,dcz,tmp1,tmp2;
 511   int *i_eg_excl;
 512   int use_twinrange,use_two_cutoffs;
 513   cgsnr = cgs->nr;
 514   rs2 = ((fr->rlist)*(fr->rlist));
 515   if (fr->bTwinRange) {
 516     rvdw2 = ((fr->rvdw)*(fr->rvdw));
 517     rcoul2 = ((fr->rcoulomb)*(fr->rcoulomb));
 518   } else {
 519   }
 520   rm2 = (((rvdw2) < (rcoul2)) ? (rvdw2) : (rcoul2) );
 521   rl2 = (((rvdw2) > (rcoul2)) ? (rvdw2) : (rcoul2) );
 522   use_twinrange = (rs2 < rm2);
 523   use_two_cutoffs = (rm2 < rl2);
 524   bVDWOnly = (rvdw2 > rcoul2);
 525   bCoulOnly = !bVDWOnly;
 526   if (nl_sr == ((void *)0)) {
 527     (nl_sr)=save_calloc("nl_sr","ns.c",1341, (ngid),sizeof(*(nl_sr)));
 528     (nsr)=save_calloc("nsr","ns.c",1343, (ngid),sizeof(*(nsr)));
 529     (nlr_ljc)=save_calloc("nlr_ljc","ns.c",1344, (ngid),sizeof(*(nlr_ljc)));
 530     (nlr_one)=save_calloc("nlr_one","ns.c",1345, (ngid),sizeof(*(nlr_one)));
 531     if (use_twinrange)
 532       (nl_lr_ljc)=save_calloc("nl_lr_ljc","ns.c",1349, (ngid),sizeof(*(nl_lr_ljc)));
 533     if (use_two_cutoffs)
 534       (nl_lr_one)=save_calloc("nl_lr_one","ns.c",1353, (ngid),sizeof(*(nl_lr_one)));
 535     for(j=0; (j<ngid); j++) {
 536       (nl_sr[j])=save_calloc("nl_sr[j]","ns.c",1356, (1024),sizeof(*(nl_sr[j])));
 537       if (use_twinrange)
 538  (nl_lr_ljc[j])=save_calloc("nl_lr_ljc[j]","ns.c",1358, (1024),sizeof(*(nl_lr_ljc[j])));
 539       if (use_two_cutoffs)
 540  (nl_lr_one[j])=save_calloc("nl_lr_one[j]","ns.c",1360, (1024),sizeof(*(nl_lr_one[j])));
 541     }
 542     if (debug)
 543       fprintf(debug,"ns5_core: rs2 = %g, rvdw2 = %g, rcoul2 = %g (nm^2)\n",
 544        rs2,rvdw2,rcoul2);
 545   }
 546   cgcm = fr->cg_cm;
 547   Nx = grid->nrx;
 548   Ny = grid->nry;
 549   if (dcx2 == ((void *)0)) {
 550     (dcx2)=save_calloc("dcx2","ns.c",1379, (Nx*2),sizeof(*(dcx2)));
 551     (dcy2)=save_calloc("dcy2","ns.c",1380, (Ny*2),sizeof(*(dcy2)));
 552     (dcz2)=save_calloc("dcz2","ns.c",1381, (Nz*2),sizeof(*(dcz2)));
 553   }
 554   gridx = box[0][0]/grid->nrx;
 555   gridy = box[1][1]/grid->nry;
 556   gridz = box[2][2]/grid->nrz;
 557   grid_x = 1/gridx;
 558   grid_y = 1/gridy;
 559   grid_z = 1/gridz;
 560   for(iicg=fr->cg0; (iicg < fr->hcg); iicg++) {
 561     icg = cg_index[iicg];
 562     if (icg != iicg)
 563       fatal_error(0,"icg = %d, iicg = %d, file %s, line %d",icg,iicg,"ns.c",
 564     1408);
 565     if(bExcludeAlleg[icg])
 566     i_eg_excl = fr->eg_excl + ngid*gid[cgs->index[icg]];
 567     setexcl(cgs->index[icg],cgs->index[icg+1],&top->atoms.excl,1,bexcl);
 568     naaj = calc_naaj(icg,cgsnr);
 569     icg_naaj = icg+naaj;
 570     for (tz=-1; tz<=1; tz++) {
 571       ZI = cgcm[icg][2]+tz*box[2][2];
 572       get_dx(Nz,gridz,grid_z,rcoul2,ZI,&dz0,&dz1,dcz2);
 573       if (dz0 > dz1)
 574       for (ty=-1; ty<=1; ty++) {
 575  YI = cgcm[icg][1]+ty*box[1][1]+tz*box[2][1];
 576  get_dx(Ny,gridy,grid_y,rcoul2,YI,&dy0,&dy1,dcy2);
 577         for (tx=-1; tx<=1; tx++) {
 578    get_dx(Nx,gridx,grid_x,rcoul2,XI,&dx0,&dx1,dcx2);
 579    shift=((2*1 +1)*((2*1 +1)*((tz)+1)+(ty)+1)+(tx)+1);
 580    for (dx=dx0; (dx<=dx1); dx++) {
 581      for (dy=dy0; (dy<=dy1); dy++) {
 582   for (dz=dz0; (dz<=dz1); dz++) {
 583     if (tmp2 > dcz2[dz]) {
 584       for (j=0; (j<nrj); j++) {
 585         if (((jjcg >= icg) && (jjcg < icg_naaj)) ||
 586      ((jjcg < min_icg))) {
 587    if (r2 < rl2) {
 588      if (!i_eg_excl[jgid]) {
 589        if (r2 < rs2) {
 590          if (nsr[jgid] >= 1024) {
 591     put_in_list(bHaveLJ,ngid,md,icg,jgid,
 592          nsr[jgid],nl_sr[jgid],
 593          cgs->index, bexcl,
 594          shift,fr,0,0,0);
 595          }
 596        } else if (r2 < rm2) {
 597        } else if (use_two_cutoffs) {
 598          if (nlr_one[jgid] >= 1024) {
 599     do_longrange(log,cr,top,fr,ngid,md,icg,jgid,
 600           nlr_one[jgid],
 601           nl_lr_one[jgid],bexcl,shift,x,
 602           box_size,nrnb,
 603           lambda,dvdlambda,grps,
 604           bVDWOnly,bCoulOnly,0,
 605           bHaveLJ);
 606          }
 607        }
 608      }
 609    }
 610         }
 611       }
 612     }
 613   }
 614      }
 615    }
 616  }
 617       }
 618     }
 619   }
 620 }
 621 int search_neighbors(FILE *log,t_forcerec *fr,
 622         rvec x[],matrix box,
 623         t_topology *top,t_groups *grps,
 624         t_commrec *cr,t_nsborder *nsb,
 625         t_nrnb *nrnb,t_mdatoms *md,
 626         real lambda,real *dvdlambda)
 627 {
 628   static t_grid *grid=((void *)0);
 629   static t_excl *bexcl;
 630   static int *bHaveLJ;
 631   static int *cg_index=((void *)0),*slab_index=((void *)0);
 632   static int *bExcludeAlleg;
 633   rvec box_size;
 634   int i,j,m,ngid;
 635   int nsearch;
 636     nsearch = ns5_core(log,cr,fr,cg_index,box,box_size,ngid,top,grps,
 637          grid,x,bexcl,bExcludeAlleg,nrnb,md,lambda,dvdlambda,bHaveLJ);
 638 }