src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel231_c_adress.c

   1 /*
   2  * Copyright (c) Erik Lindahl, David van der Spoel 2003
   3  *
   4  * This file is generated automatically at compile time
   5  * by the program mknb in the Gromacs distribution.
   6  *
   7  * Options used when generation this file:
   8  * Language:         c
   9  * Precision:        single
  10  * Threads:          yes
  11  * Software invsqrt: no
  12  * PowerPC invsqrt:  no
  13  * Prefetch forces:  no
  14  * Adress kernel:  yes
  15  * Comments:         no
  16  */
  17 #ifdef HAVE_CONFIG_H
  18 #include<config.h>
  19 #endif
  20 #ifdef GMX_THREAD_SHM_FDECOMP
  21 #include<thread_mpi.h>
  22 #endif
  23 #define ALMOST_ZERO 1e-30
  24 #define ALMOST_ONE 1-(1e-30)
  25 #include<math.h>
  26
  27 #include "nb_kernel231_adress.h"
  28
  29
  30
  31 /*
  32  * Gromacs nonbonded kernel nb_kernel231_adress_cg
  33  * Coulomb interaction:     Reaction field
  34  * VdW interaction:         Tabulated
  35  * water optimization:      SPC/TIP3P - other atoms
  36  * Calculate forces:        yes
  37  */
  38 void nb_kernel231_adress_cg(
  39                     int *           p_nri,
  40                     int *           iinr,
  41                     int *           jindex,
  42                     int *           jjnr,
  43                     int *           shift,
  44                     real *         shiftvec,
  45                     real *         fshift,
  46                     int *           gid,
  47                     real *         pos,
  48                     real *         faction,
  49                     real *         charge,
  50                     real *         p_facel,
  51                     real *         p_krf,
  52                     real *         p_crf,
  53                     real *         Vc,
  54                     int *           type,
  55                     int *           p_ntype,
  56                     real *         vdwparam,
  57                     real *         Vvdw,
  58                     real *         p_tabscale,
  59                     real *         VFtab,
  60                     real *         invsqrta,
  61                     real *         dvda,
  62                     real *         p_gbtabscale,
  63                     real *         GBtab,
  64                     int *           p_nthreads,
  65                     int *           count,
  66                     void *          mtx,
  67                     int *           outeriter,
  68                     int *           inneriter,
  69                     real           force_cap,
  70                     real *         wf)
  71 {
  72     int           nri,ntype,nthreads;
  73     real         facel,krf,crf,tabscale,gbtabscale;
  74     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
  75     int           nn0,nn1,nouter,ninner;
  76     real         shX,shY,shZ;
  77     real         fscal,tx,ty,tz;
  78     real         rinvsq;
  79     real         jq;
  80     real         qq,vcoul,vctot;
  81     int           nti;
  82     int           tj;
  83     real         Vvdw6,Vvdwtot;
  84     real         Vvdw12;
  85     real         r,rt,eps,eps2;
  86     int           n0,nnn;
  87     real         Y,F,Geps,Heps2,Fp,VV;
  88     real         FF;
  89     real         fijD,fijR;
  90     real         krsq;
  91     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
  92     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
  93     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
  94     real         jx1,jy1,jz1,fjx1,fjy1,fjz1;
  95     real         dx11,dy11,dz11,rsq11,rinv11;
  96     real         dx21,dy21,dz21,rsq21,rinv21;
  97     real         dx31,dy31,dz31,rsq31,rinv31;
  98     real         qO,qH;
  99     real         c6,c12;
 100     real         weight_cg1, weight_cg2, weight_product;
 101     real         hybscal;
 102
 103     nri              = *p_nri;
 104     ntype            = *p_ntype;
 105     nthreads         = *p_nthreads;
 106     facel            = *p_facel;
 107     krf              = *p_krf;
 108     crf              = *p_crf;
 109     tabscale         = *p_tabscale;
 110     ii               = iinr[0];
 111     qO               = facel*charge[ii];
 112     qH               = facel*charge[ii+1];
 113     nti              = 2*ntype*type[ii];
 114
 115     nouter           = 0;
 116     ninner           = 0;
 117
 118     do
 119     {
 120         #ifdef GMX_THREAD_SHM_FDECOMP
 121         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 122         nn0              = *count;
 123         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 124         *count           = nn1;
 125         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 126         if(nn1>nri) nn1=nri;
 127         #else
 128         nn0 = 0;
 129         nn1 = nri;
 130         #endif
 131
 132         for(n=nn0; (n<nn1); n++)
 133         {
 134             is3              = 3*shift[n];
 135             shX              = shiftvec[is3];
 136             shY              = shiftvec[is3+1];
 137             shZ              = shiftvec[is3+2];
 138             nj0              = jindex[n];
 139             nj1              = jindex[n+1];
 140             ii               = iinr[n];
 141             ii3              = 3*ii;
 142             ix1              = shX + pos[ii3+0];
 143             iy1              = shY + pos[ii3+1];
 144             iz1              = shZ + pos[ii3+2];
 145             ix2              = shX + pos[ii3+3];
 146             iy2              = shY + pos[ii3+4];
 147             iz2              = shZ + pos[ii3+5];
 148             ix3              = shX + pos[ii3+6];
 149             iy3              = shY + pos[ii3+7];
 150             iz3              = shZ + pos[ii3+8];
 151             weight_cg1       = wf[ii];
 152             vctot            = 0;
 153             Vvdwtot          = 0;
 154             fix1             = 0;
 155             fiy1             = 0;
 156             fiz1             = 0;
 157             fix2             = 0;
 158             fiy2             = 0;
 159             fiz2             = 0;
 160             fix3             = 0;
 161             fiy3             = 0;
 162             fiz3             = 0;
 163
 164             for(k=nj0; (k<nj1); k++)
 165             {
 166                 jnr              = jjnr[k];
 167                 weight_cg2       = wf[jnr];
 168                 weight_product   = weight_cg1*weight_cg2;
 169                 if (weight_product < ALMOST_ZERO) {
 170                        hybscal = 1.0;
 171                 }
 172                 else if (weight_product >= ALMOST_ONE)
 173                 {
 174                   /* force is zero, skip this molecule */
 175                        continue;
 176                 }
 177                 else
 178                 {
 179                    hybscal = 1.0 - weight_product;
 180                 }
 181                 j3               = 3*jnr;
 182                 jx1              = pos[j3+0];
 183                 jy1              = pos[j3+1];
 184                 jz1              = pos[j3+2];
 185                 dx11             = ix1 - jx1;
 186                 dy11             = iy1 - jy1;
 187                 dz11             = iz1 - jz1;
 188                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 189                 dx21             = ix2 - jx1;
 190                 dy21             = iy2 - jy1;
 191                 dz21             = iz2 - jz1;
 192                 rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 193                 dx31             = ix3 - jx1;
 194                 dy31             = iy3 - jy1;
 195                 dz31             = iz3 - jz1;
 196                 rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 197                 rinv11           = 1.0/sqrt(rsq11);
 198                 rinv21           = 1.0/sqrt(rsq21);
 199                 rinv31           = 1.0/sqrt(rsq31);
 200                 jq               = charge[jnr+0];
 201                 qq               = qO*jq;
 202                 tj               = nti+2*type[jnr];
 203                 c6               = vdwparam[tj];
 204                 c12              = vdwparam[tj+1];
 205                 rinvsq           = rinv11*rinv11;
 206                 krsq             = krf*rsq11;
 207                 vcoul            = qq*(rinv11+krsq-crf);
 208                 vctot            = vctot+vcoul;
 209                 r                = rsq11*rinv11;
 210                 rt               = r*tabscale;
 211                 n0               = rt;
 212                 eps              = rt-n0;
 213                 eps2             = eps*eps;
 214                 nnn              = 8*n0;
 215                 Y                = VFtab[nnn];
 216                 F                = VFtab[nnn+1];
 217                 Geps             = eps*VFtab[nnn+2];
 218                 Heps2            = eps2*VFtab[nnn+3];
 219                 Fp               = F+Geps+Heps2;
 220                 VV               = Y+eps*Fp;
 221                 FF               = Fp+Geps+2.0*Heps2;
 222                 Vvdw6            = c6*VV;
 223                 fijD             = c6*FF;
 224                 nnn              = nnn+4;
 225                 Y                = VFtab[nnn];
 226                 F                = VFtab[nnn+1];
 227                 Geps             = eps*VFtab[nnn+2];
 228                 Heps2            = eps2*VFtab[nnn+3];
 229                 Fp               = F+Geps+Heps2;
 230                 VV               = Y+eps*Fp;
 231                 FF               = Fp+Geps+2.0*Heps2;
 232                 Vvdw12           = c12*VV;
 233                 fijR             = c12*FF;
 234                 Vvdwtot          = Vvdwtot+ Vvdw6 + Vvdw12;
 235                 fscal            = (qq*(rinv11-2.0*krsq))*rinvsq-((fijD+fijR)*tabscale)*rinv11;
 236                 fscal *= hybscal;
 237                 tx               = fscal*dx11;
 238                 ty               = fscal*dy11;
 239                 tz               = fscal*dz11;
 240                 fix1             = fix1 + tx;
 241                 fiy1             = fiy1 + ty;
 242                 fiz1             = fiz1 + tz;
 243                 fjx1             = faction[j3+0] - tx;
 244                 fjy1             = faction[j3+1] - ty;
 245                 fjz1             = faction[j3+2] - tz;
 246                 qq               = qH*jq;
 247                 rinvsq           = rinv21*rinv21;
 248                 krsq             = krf*rsq21;
 249                 vcoul            = qq*(rinv21+krsq-crf);
 250                 vctot            = vctot+vcoul;
 251                 fscal            = (qq*(rinv21-2.0*krsq))*rinvsq;
 252                 fscal *= hybscal;
 253                 tx               = fscal*dx21;
 254                 ty               = fscal*dy21;
 255                 tz               = fscal*dz21;
 256                 fix2             = fix2 + tx;
 257                 fiy2             = fiy2 + ty;
 258                 fiz2             = fiz2 + tz;
 259                 fjx1             = fjx1 - tx;
 260                 fjy1             = fjy1 - ty;
 261                 fjz1             = fjz1 - tz;
 262                 rinvsq           = rinv31*rinv31;
 263                 krsq             = krf*rsq31;
 264                 vcoul            = qq*(rinv31+krsq-crf);
 265                 vctot            = vctot+vcoul;
 266                 fscal            = (qq*(rinv31-2.0*krsq))*rinvsq;
 267                 fscal *= hybscal;
 268                 tx               = fscal*dx31;
 269                 ty               = fscal*dy31;
 270                 tz               = fscal*dz31;
 271                 fix3             = fix3 + tx;
 272                 fiy3             = fiy3 + ty;
 273                 fiz3             = fiz3 + tz;
 274                 faction[j3+0]    = fjx1 - tx;
 275                 faction[j3+1]    = fjy1 - ty;
 276                 faction[j3+2]    = fjz1 - tz;
 277             }
 278
 279             faction[ii3+0]   = faction[ii3+0] + fix1;
 280             faction[ii3+1]   = faction[ii3+1] + fiy1;
 281             faction[ii3+2]   = faction[ii3+2] + fiz1;
 282             faction[ii3+3]   = faction[ii3+3] + fix2;
 283             faction[ii3+4]   = faction[ii3+4] + fiy2;
 284             faction[ii3+5]   = faction[ii3+5] + fiz2;
 285             faction[ii3+6]   = faction[ii3+6] + fix3;
 286             faction[ii3+7]   = faction[ii3+7] + fiy3;
 287             faction[ii3+8]   = faction[ii3+8] + fiz3;
 288             fshift[is3]      = fshift[is3]+fix1+fix2+fix3;
 289             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3;
 290             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3;
 291             ggid             = gid[n];
 292             Vc[ggid]         = Vc[ggid] + vctot;
 293             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 294             ninner           = ninner + nj1 - nj0;
 295         }
 296
 297         nouter           = nouter + nn1 - nn0;
 298     }
 299     while (nn1<nri);
 300
 301     *outeriter       = nouter;
 302     *inneriter       = ninner;
 303 }
 304
 305
 306
 307
 308
 309 /*
 310  * Gromacs nonbonded kernel nb_kernel231_adress_ex
 311  * Coulomb interaction:     Reaction field
 312  * VdW interaction:         Tabulated
 313  * water optimization:      SPC/TIP3P - other atoms
 314  * Calculate forces:        yes
 315  */
 316 void nb_kernel231_adress_ex(
 317                     int *           p_nri,
 318                     int *           iinr,
 319                     int *           jindex,
 320                     int *           jjnr,
 321                     int *           shift,
 322                     real *         shiftvec,
 323                     real *         fshift,
 324                     int *           gid,
 325                     real *         pos,
 326                     real *         faction,
 327                     real *         charge,
 328                     real *         p_facel,
 329                     real *         p_krf,
 330                     real *         p_crf,
 331                     real *         Vc,
 332                     int *           type,
 333                     int *           p_ntype,
 334                     real *         vdwparam,
 335                     real *         Vvdw,
 336                     real *         p_tabscale,
 337                     real *         VFtab,
 338                     real *         invsqrta,
 339                     real *         dvda,
 340                     real *         p_gbtabscale,
 341                     real *         GBtab,
 342                     int *           p_nthreads,
 343                     int *           count,
 344                     void *          mtx,
 345                     int *           outeriter,
 346                     int *           inneriter,
 347                     real           force_cap,
 348                     real *         wf)
 349 {
 350     int           nri,ntype,nthreads;
 351     real         facel,krf,crf,tabscale,gbtabscale;
 352     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
 353     int           nn0,nn1,nouter,ninner;
 354     real         shX,shY,shZ;
 355     real         fscal,tx,ty,tz;
 356     real         rinvsq;
 357     real         jq;
 358     real         qq,vcoul,vctot;
 359     int           nti;
 360     int           tj;
 361     real         Vvdw6,Vvdwtot;
 362     real         Vvdw12;
 363     real         r,rt,eps,eps2;
 364     int           n0,nnn;
 365     real         Y,F,Geps,Heps2,Fp,VV;
 366     real         FF;
 367     real         fijD,fijR;
 368     real         krsq;
 369     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
 370     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
 371     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
 372     real         jx1,jy1,jz1,fjx1,fjy1,fjz1;
 373     real         dx11,dy11,dz11,rsq11,rinv11;
 374     real         dx21,dy21,dz21,rsq21,rinv21;
 375     real         dx31,dy31,dz31,rsq31,rinv31;
 376     real         qO,qH;
 377     real         c6,c12;
 378     real         weight_cg1, weight_cg2, weight_product;
 379     real         hybscal;
 380
 381     nri              = *p_nri;
 382     ntype            = *p_ntype;
 383     nthreads         = *p_nthreads;
 384     facel            = *p_facel;
 385     krf              = *p_krf;
 386     crf              = *p_crf;
 387     tabscale         = *p_tabscale;
 388     ii               = iinr[0];
 389     qO               = facel*charge[ii];
 390     qH               = facel*charge[ii+1];
 391     nti              = 2*ntype*type[ii];
 392
 393     nouter           = 0;
 394     ninner           = 0;
 395
 396     do
 397     {
 398         #ifdef GMX_THREAD_SHM_FDECOMP
 399         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 400         nn0              = *count;
 401         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 402         *count           = nn1;
 403         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 404         if(nn1>nri) nn1=nri;
 405         #else
 406         nn0 = 0;
 407         nn1 = nri;
 408         #endif
 409
 410         for(n=nn0; (n<nn1); n++)
 411         {
 412             is3              = 3*shift[n];
 413             shX              = shiftvec[is3];
 414             shY              = shiftvec[is3+1];
 415             shZ              = shiftvec[is3+2];
 416             nj0              = jindex[n];
 417             nj1              = jindex[n+1];
 418             ii               = iinr[n];
 419             ii3              = 3*ii;
 420             ix1              = shX + pos[ii3+0];
 421             iy1              = shY + pos[ii3+1];
 422             iz1              = shZ + pos[ii3+2];
 423             ix2              = shX + pos[ii3+3];
 424             iy2              = shY + pos[ii3+4];
 425             iz2              = shZ + pos[ii3+5];
 426             ix3              = shX + pos[ii3+6];
 427             iy3              = shY + pos[ii3+7];
 428             iz3              = shZ + pos[ii3+8];
 429             weight_cg1       = wf[ii];
 430             vctot            = 0;
 431             Vvdwtot          = 0;
 432             fix1             = 0;
 433             fiy1             = 0;
 434             fiz1             = 0;
 435             fix2             = 0;
 436             fiy2             = 0;
 437             fiz2             = 0;
 438             fix3             = 0;
 439             fiy3             = 0;
 440             fiz3             = 0;
 441
 442             for(k=nj0; (k<nj1); k++)
 443             {
 444                 jnr              = jjnr[k];
 445                 weight_cg2       = wf[jnr];
 446                 weight_product   = weight_cg1*weight_cg2;
 447                 if (weight_product < ALMOST_ZERO) {
 448                 /* force is zero, skip this molecule */
 449                  continue;
 450                 }
 451                 else if (weight_product >= ALMOST_ONE)
 452                 {
 453                        hybscal = 1.0;
 454                 }
 455                 else
 456                 {
 457                    hybscal = weight_product;
 458                 }
 459                 j3               = 3*jnr;
 460                 jx1              = pos[j3+0];
 461                 jy1              = pos[j3+1];
 462                 jz1              = pos[j3+2];
 463                 dx11             = ix1 - jx1;
 464                 dy11             = iy1 - jy1;
 465                 dz11             = iz1 - jz1;
 466                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 467                 dx21             = ix2 - jx1;
 468                 dy21             = iy2 - jy1;
 469                 dz21             = iz2 - jz1;
 470                 rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 471                 dx31             = ix3 - jx1;
 472                 dy31             = iy3 - jy1;
 473                 dz31             = iz3 - jz1;
 474                 rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 475                 rinv11           = 1.0/sqrt(rsq11);
 476                 rinv21           = 1.0/sqrt(rsq21);
 477                 rinv31           = 1.0/sqrt(rsq31);
 478                 jq               = charge[jnr+0];
 479                 qq               = qO*jq;
 480                 tj               = nti+2*type[jnr];
 481                 c6               = vdwparam[tj];
 482                 c12              = vdwparam[tj+1];
 483                 rinvsq           = rinv11*rinv11;
 484                 krsq             = krf*rsq11;
 485                 vcoul            = qq*(rinv11+krsq-crf);
 486                 vctot            = vctot+vcoul;
 487                 r                = rsq11*rinv11;
 488                 rt               = r*tabscale;
 489                 n0               = rt;
 490                 eps              = rt-n0;
 491                 eps2             = eps*eps;
 492                 nnn              = 8*n0;
 493                 Y                = VFtab[nnn];
 494                 F                = VFtab[nnn+1];
 495                 Geps             = eps*VFtab[nnn+2];
 496                 Heps2            = eps2*VFtab[nnn+3];
 497                 Fp               = F+Geps+Heps2;
 498                 VV               = Y+eps*Fp;
 499                 FF               = Fp+Geps+2.0*Heps2;
 500                 Vvdw6            = c6*VV;
 501                 fijD             = c6*FF;
 502                 nnn              = nnn+4;
 503                 Y                = VFtab[nnn];
 504                 F                = VFtab[nnn+1];
 505                 Geps             = eps*VFtab[nnn+2];
 506                 Heps2            = eps2*VFtab[nnn+3];
 507                 Fp               = F+Geps+Heps2;
 508                 VV               = Y+eps*Fp;
 509                 FF               = Fp+Geps+2.0*Heps2;
 510                 Vvdw12           = c12*VV;
 511                 fijR             = c12*FF;
 512                 Vvdwtot          = Vvdwtot+ Vvdw6 + Vvdw12;
 513                 fscal            = (qq*(rinv11-2.0*krsq))*rinvsq-((fijD+fijR)*tabscale)*rinv11;
 514                 fscal *= hybscal;
 515                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 516                 fscal=force_cap*fscal/fabs(fscal);
 517                 }
 518                 tx               = fscal*dx11;
 519                 ty               = fscal*dy11;
 520                 tz               = fscal*dz11;
 521                 fix1             = fix1 + tx;
 522                 fiy1             = fiy1 + ty;
 523                 fiz1             = fiz1 + tz;
 524                 fjx1             = faction[j3+0] - tx;
 525                 fjy1             = faction[j3+1] - ty;
 526                 fjz1             = faction[j3+2] - tz;
 527                 qq               = qH*jq;
 528                 rinvsq           = rinv21*rinv21;
 529                 krsq             = krf*rsq21;
 530                 vcoul            = qq*(rinv21+krsq-crf);
 531                 vctot            = vctot+vcoul;
 532                 fscal            = (qq*(rinv21-2.0*krsq))*rinvsq;
 533                 fscal *= hybscal;
 534                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 535                 fscal=force_cap*fscal/fabs(fscal);
 536                 }
 537                 tx               = fscal*dx21;
 538                 ty               = fscal*dy21;
 539                 tz               = fscal*dz21;
 540                 fix2             = fix2 + tx;
 541                 fiy2             = fiy2 + ty;
 542                 fiz2             = fiz2 + tz;
 543                 fjx1             = fjx1 - tx;
 544                 fjy1             = fjy1 - ty;
 545                 fjz1             = fjz1 - tz;
 546                 rinvsq           = rinv31*rinv31;
 547                 krsq             = krf*rsq31;
 548                 vcoul            = qq*(rinv31+krsq-crf);
 549                 vctot            = vctot+vcoul;
 550                 fscal            = (qq*(rinv31-2.0*krsq))*rinvsq;
 551                 fscal *= hybscal;
 552                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 553                 fscal=force_cap*fscal/fabs(fscal);
 554                 }
 555                 tx               = fscal*dx31;
 556                 ty               = fscal*dy31;
 557                 tz               = fscal*dz31;
 558                 fix3             = fix3 + tx;
 559                 fiy3             = fiy3 + ty;
 560                 fiz3             = fiz3 + tz;
 561                 faction[j3+0]    = fjx1 - tx;
 562                 faction[j3+1]    = fjy1 - ty;
 563                 faction[j3+2]    = fjz1 - tz;
 564             }
 565
 566             faction[ii3+0]   = faction[ii3+0] + fix1;
 567             faction[ii3+1]   = faction[ii3+1] + fiy1;
 568             faction[ii3+2]   = faction[ii3+2] + fiz1;
 569             faction[ii3+3]   = faction[ii3+3] + fix2;
 570             faction[ii3+4]   = faction[ii3+4] + fiy2;
 571             faction[ii3+5]   = faction[ii3+5] + fiz2;
 572             faction[ii3+6]   = faction[ii3+6] + fix3;
 573             faction[ii3+7]   = faction[ii3+7] + fiy3;
 574             faction[ii3+8]   = faction[ii3+8] + fiz3;
 575             fshift[is3]      = fshift[is3]+fix1+fix2+fix3;
 576             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3;
 577             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3;
 578             ggid             = gid[n];
 579             Vc[ggid]         = Vc[ggid] + vctot;
 580             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 581             ninner           = ninner + nj1 - nj0;
 582         }
 583
 584         nouter           = nouter + nn1 - nn0;
 585     }
 586     while (nn1<nri);
 587
 588     *outeriter       = nouter;
 589     *inneriter       = ninner;
 590 }
 591
 592