src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel123_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_kernel123_adress.h"
  28
  29
  30
  31 /*
  32  * Gromacs nonbonded kernel nb_kernel123_adress_cg
  33  * Coulomb interaction:     Normal Coulomb
  34  * VdW interaction:         Buckingham
  35  * water optimization:      TIP4P - other atoms
  36  * Calculate forces:        yes
  37  */
  38 void nb_kernel123_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         rinvsix;
  84     real         Vvdw6,Vvdwtot;
  85     real         Vvdwexp,br;
  86     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
  87     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
  88     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
  89     real         ix4,iy4,iz4,fix4,fiy4,fiz4;
  90     real         jx1,jy1,jz1,fjx1,fjy1,fjz1;
  91     real         dx11,dy11,dz11,rsq11,rinv11;
  92     real         dx21,dy21,dz21,rsq21,rinv21;
  93     real         dx31,dy31,dz31,rsq31,rinv31;
  94     real         dx41,dy41,dz41,rsq41,rinv41;
  95     real         qH,qM;
  96     real         c6,cexp1,cexp2;
  97     real         weight_cg1, weight_cg2, weight_product;
  98     real         hybscal;
  99
 100     nri              = *p_nri;
 101     ntype            = *p_ntype;
 102     nthreads         = *p_nthreads;
 103     facel            = *p_facel;
 104     krf              = *p_krf;
 105     crf              = *p_crf;
 106     tabscale         = *p_tabscale;
 107     ii               = iinr[0];
 108     qH               = facel*charge[ii+1];
 109     qM               = facel*charge[ii+3];
 110     nti              = 3*ntype*type[ii];
 111
 112     nouter           = 0;
 113     ninner           = 0;
 114
 115     do
 116     {
 117         #ifdef GMX_THREAD_SHM_FDECOMP
 118         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 119         nn0              = *count;
 120         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 121         *count           = nn1;
 122         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 123         if(nn1>nri) nn1=nri;
 124         #else
 125         nn0 = 0;
 126         nn1 = nri;
 127         #endif
 128
 129         for(n=nn0; (n<nn1); n++)
 130         {
 131             is3              = 3*shift[n];
 132             shX              = shiftvec[is3];
 133             shY              = shiftvec[is3+1];
 134             shZ              = shiftvec[is3+2];
 135             nj0              = jindex[n];
 136             nj1              = jindex[n+1];
 137             ii               = iinr[n];
 138             ii3              = 3*ii;
 139             ix1              = shX + pos[ii3+0];
 140             iy1              = shY + pos[ii3+1];
 141             iz1              = shZ + pos[ii3+2];
 142             ix2              = shX + pos[ii3+3];
 143             iy2              = shY + pos[ii3+4];
 144             iz2              = shZ + pos[ii3+5];
 145             ix3              = shX + pos[ii3+6];
 146             iy3              = shY + pos[ii3+7];
 147             iz3              = shZ + pos[ii3+8];
 148             ix4              = shX + pos[ii3+9];
 149             iy4              = shY + pos[ii3+10];
 150             iz4              = shZ + pos[ii3+11];
 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             fix4             = 0;
 164             fiy4             = 0;
 165             fiz4             = 0;
 166
 167             for(k=nj0; (k<nj1); k++)
 168             {
 169                 jnr              = jjnr[k];
 170                 weight_cg2       = wf[jnr];
 171                 weight_product   = weight_cg1*weight_cg2;
 172                 if (weight_product < ALMOST_ZERO) {
 173                        hybscal = 1.0;
 174                 }
 175                 else if (weight_product >= ALMOST_ONE)
 176                 {
 177                   /* force is zero, skip this molecule */
 178                        continue;
 179                 }
 180                 else
 181                 {
 182                    hybscal = 1.0 - weight_product;
 183                 }
 184                 j3               = 3*jnr;
 185                 jx1              = pos[j3+0];
 186                 jy1              = pos[j3+1];
 187                 jz1              = pos[j3+2];
 188                 dx11             = ix1 - jx1;
 189                 dy11             = iy1 - jy1;
 190                 dz11             = iz1 - jz1;
 191                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 192                 dx21             = ix2 - jx1;
 193                 dy21             = iy2 - jy1;
 194                 dz21             = iz2 - jz1;
 195                 rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 196                 dx31             = ix3 - jx1;
 197                 dy31             = iy3 - jy1;
 198                 dz31             = iz3 - jz1;
 199                 rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 200                 dx41             = ix4 - jx1;
 201                 dy41             = iy4 - jy1;
 202                 dz41             = iz4 - jz1;
 203                 rsq41            = dx41*dx41+dy41*dy41+dz41*dz41;
 204                 rinv11           = 1.0/sqrt(rsq11);
 205                 rinv21           = 1.0/sqrt(rsq21);
 206                 rinv31           = 1.0/sqrt(rsq31);
 207                 rinv41           = 1.0/sqrt(rsq41);
 208                 tj               = nti+3*type[jnr];
 209                 c6               = vdwparam[tj];
 210                 cexp1            = vdwparam[tj+1];
 211                 cexp2            = vdwparam[tj+2];
 212                 rinvsq           = rinv11*rinv11;
 213                 rinvsix          = rinvsq*rinvsq*rinvsq;
 214                 Vvdw6            = c6*rinvsix;
 215                 br               = cexp2*rsq11*rinv11;
 216                 Vvdwexp          = cexp1*exp(-br);
 217                 Vvdwtot          = Vvdwtot+Vvdwexp-Vvdw6;
 218                 fscal            = (br*Vvdwexp-6.0*Vvdw6)*rinvsq;
 219                 fscal *= hybscal;
 220                 tx               = fscal*dx11;
 221                 ty               = fscal*dy11;
 222                 tz               = fscal*dz11;
 223                 fix1             = fix1 + tx;
 224                 fiy1             = fiy1 + ty;
 225                 fiz1             = fiz1 + tz;
 226                 fjx1             = faction[j3+0] - tx;
 227                 fjy1             = faction[j3+1] - ty;
 228                 fjz1             = faction[j3+2] - tz;
 229                 jq               = charge[jnr+0];
 230                 qq               = qH*jq;
 231                 rinvsq           = rinv21*rinv21;
 232                 vcoul            = qq*rinv21;
 233                 vctot            = vctot+vcoul;
 234                 fscal            = (vcoul)*rinvsq;
 235                 fscal *= hybscal;
 236                 tx               = fscal*dx21;
 237                 ty               = fscal*dy21;
 238                 tz               = fscal*dz21;
 239                 fix2             = fix2 + tx;
 240                 fiy2             = fiy2 + ty;
 241                 fiz2             = fiz2 + tz;
 242                 fjx1             = fjx1 - tx;
 243                 fjy1             = fjy1 - ty;
 244                 fjz1             = fjz1 - tz;
 245                 rinvsq           = rinv31*rinv31;
 246                 vcoul            = qq*rinv31;
 247                 vctot            = vctot+vcoul;
 248                 fscal            = (vcoul)*rinvsq;
 249                 fscal *= hybscal;
 250                 tx               = fscal*dx31;
 251                 ty               = fscal*dy31;
 252                 tz               = fscal*dz31;
 253                 fix3             = fix3 + tx;
 254                 fiy3             = fiy3 + ty;
 255                 fiz3             = fiz3 + tz;
 256                 fjx1             = fjx1 - tx;
 257                 fjy1             = fjy1 - ty;
 258                 fjz1             = fjz1 - tz;
 259                 qq               = qM*jq;
 260                 rinvsq           = rinv41*rinv41;
 261                 vcoul            = qq*rinv41;
 262                 vctot            = vctot+vcoul;
 263                 fscal            = (vcoul)*rinvsq;
 264                 fscal *= hybscal;
 265                 tx               = fscal*dx41;
 266                 ty               = fscal*dy41;
 267                 tz               = fscal*dz41;
 268                 fix4             = fix4 + tx;
 269                 fiy4             = fiy4 + ty;
 270                 fiz4             = fiz4 + tz;
 271                 faction[j3+0]    = fjx1 - tx;
 272                 faction[j3+1]    = fjy1 - ty;
 273                 faction[j3+2]    = fjz1 - tz;
 274             }
 275
 276             faction[ii3+0]   = faction[ii3+0] + fix1;
 277             faction[ii3+1]   = faction[ii3+1] + fiy1;
 278             faction[ii3+2]   = faction[ii3+2] + fiz1;
 279             faction[ii3+3]   = faction[ii3+3] + fix2;
 280             faction[ii3+4]   = faction[ii3+4] + fiy2;
 281             faction[ii3+5]   = faction[ii3+5] + fiz2;
 282             faction[ii3+6]   = faction[ii3+6] + fix3;
 283             faction[ii3+7]   = faction[ii3+7] + fiy3;
 284             faction[ii3+8]   = faction[ii3+8] + fiz3;
 285             faction[ii3+9]   = faction[ii3+9] + fix4;
 286             faction[ii3+10]  = faction[ii3+10] + fiy4;
 287             faction[ii3+11]  = faction[ii3+11] + fiz4;
 288             fshift[is3]      = fshift[is3]+fix1+fix2+fix3+fix4;
 289             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3+fiy4;
 290             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3+fiz4;
 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_kernel123_adress_ex
 311  * Coulomb interaction:     Normal Coulomb
 312  * VdW interaction:         Buckingham
 313  * water optimization:      TIP4P - other atoms
 314  * Calculate forces:        yes
 315  */
 316 void nb_kernel123_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         rinvsix;
 362     real         Vvdw6,Vvdwtot;
 363     real         Vvdwexp,br;
 364     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
 365     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
 366     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
 367     real         ix4,iy4,iz4,fix4,fiy4,fiz4;
 368     real         jx1,jy1,jz1,fjx1,fjy1,fjz1;
 369     real         dx11,dy11,dz11,rsq11,rinv11;
 370     real         dx21,dy21,dz21,rsq21,rinv21;
 371     real         dx31,dy31,dz31,rsq31,rinv31;
 372     real         dx41,dy41,dz41,rsq41,rinv41;
 373     real         qH,qM;
 374     real         c6,cexp1,cexp2;
 375     real         weight_cg1, weight_cg2, weight_product;
 376     real         hybscal;
 377
 378     nri              = *p_nri;
 379     ntype            = *p_ntype;
 380     nthreads         = *p_nthreads;
 381     facel            = *p_facel;
 382     krf              = *p_krf;
 383     crf              = *p_crf;
 384     tabscale         = *p_tabscale;
 385     ii               = iinr[0];
 386     qH               = facel*charge[ii+1];
 387     qM               = facel*charge[ii+3];
 388     nti              = 3*ntype*type[ii];
 389
 390     nouter           = 0;
 391     ninner           = 0;
 392
 393     do
 394     {
 395         #ifdef GMX_THREAD_SHM_FDECOMP
 396         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 397         nn0              = *count;
 398         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 399         *count           = nn1;
 400         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 401         if(nn1>nri) nn1=nri;
 402         #else
 403         nn0 = 0;
 404         nn1 = nri;
 405         #endif
 406
 407         for(n=nn0; (n<nn1); n++)
 408         {
 409             is3              = 3*shift[n];
 410             shX              = shiftvec[is3];
 411             shY              = shiftvec[is3+1];
 412             shZ              = shiftvec[is3+2];
 413             nj0              = jindex[n];
 414             nj1              = jindex[n+1];
 415             ii               = iinr[n];
 416             ii3              = 3*ii;
 417             ix1              = shX + pos[ii3+0];
 418             iy1              = shY + pos[ii3+1];
 419             iz1              = shZ + pos[ii3+2];
 420             ix2              = shX + pos[ii3+3];
 421             iy2              = shY + pos[ii3+4];
 422             iz2              = shZ + pos[ii3+5];
 423             ix3              = shX + pos[ii3+6];
 424             iy3              = shY + pos[ii3+7];
 425             iz3              = shZ + pos[ii3+8];
 426             ix4              = shX + pos[ii3+9];
 427             iy4              = shY + pos[ii3+10];
 428             iz4              = shZ + pos[ii3+11];
 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             fix4             = 0;
 442             fiy4             = 0;
 443             fiz4             = 0;
 444
 445             for(k=nj0; (k<nj1); k++)
 446             {
 447                 jnr              = jjnr[k];
 448                 weight_cg2       = wf[jnr];
 449                 weight_product   = weight_cg1*weight_cg2;
 450                 if (weight_product < ALMOST_ZERO) {
 451                 /* force is zero, skip this molecule */
 452                  continue;
 453                 }
 454                 else if (weight_product >= ALMOST_ONE)
 455                 {
 456                        hybscal = 1.0;
 457                 }
 458                 else
 459                 {
 460                    hybscal = weight_product;
 461                 }
 462                 j3               = 3*jnr;
 463                 jx1              = pos[j3+0];
 464                 jy1              = pos[j3+1];
 465                 jz1              = pos[j3+2];
 466                 dx11             = ix1 - jx1;
 467                 dy11             = iy1 - jy1;
 468                 dz11             = iz1 - jz1;
 469                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 470                 dx21             = ix2 - jx1;
 471                 dy21             = iy2 - jy1;
 472                 dz21             = iz2 - jz1;
 473                 rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 474                 dx31             = ix3 - jx1;
 475                 dy31             = iy3 - jy1;
 476                 dz31             = iz3 - jz1;
 477                 rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 478                 dx41             = ix4 - jx1;
 479                 dy41             = iy4 - jy1;
 480                 dz41             = iz4 - jz1;
 481                 rsq41            = dx41*dx41+dy41*dy41+dz41*dz41;
 482                 rinv11           = 1.0/sqrt(rsq11);
 483                 rinv21           = 1.0/sqrt(rsq21);
 484                 rinv31           = 1.0/sqrt(rsq31);
 485                 rinv41           = 1.0/sqrt(rsq41);
 486                 tj               = nti+3*type[jnr];
 487                 c6               = vdwparam[tj];
 488                 cexp1            = vdwparam[tj+1];
 489                 cexp2            = vdwparam[tj+2];
 490                 rinvsq           = rinv11*rinv11;
 491                 rinvsix          = rinvsq*rinvsq*rinvsq;
 492                 Vvdw6            = c6*rinvsix;
 493                 br               = cexp2*rsq11*rinv11;
 494                 Vvdwexp          = cexp1*exp(-br);
 495                 Vvdwtot          = Vvdwtot+Vvdwexp-Vvdw6;
 496                 fscal            = (br*Vvdwexp-6.0*Vvdw6)*rinvsq;
 497                 fscal *= hybscal;
 498                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 499                 fscal=force_cap*fscal/fabs(fscal);
 500                 }
 501                 tx               = fscal*dx11;
 502                 ty               = fscal*dy11;
 503                 tz               = fscal*dz11;
 504                 fix1             = fix1 + tx;
 505                 fiy1             = fiy1 + ty;
 506                 fiz1             = fiz1 + tz;
 507                 fjx1             = faction[j3+0] - tx;
 508                 fjy1             = faction[j3+1] - ty;
 509                 fjz1             = faction[j3+2] - tz;
 510                 jq               = charge[jnr+0];
 511                 qq               = qH*jq;
 512                 rinvsq           = rinv21*rinv21;
 513                 vcoul            = qq*rinv21;
 514                 vctot            = vctot+vcoul;
 515                 fscal            = (vcoul)*rinvsq;
 516                 fscal *= hybscal;
 517                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 518                 fscal=force_cap*fscal/fabs(fscal);
 519                 }
 520                 tx               = fscal*dx21;
 521                 ty               = fscal*dy21;
 522                 tz               = fscal*dz21;
 523                 fix2             = fix2 + tx;
 524                 fiy2             = fiy2 + ty;
 525                 fiz2             = fiz2 + tz;
 526                 fjx1             = fjx1 - tx;
 527                 fjy1             = fjy1 - ty;
 528                 fjz1             = fjz1 - tz;
 529                 rinvsq           = rinv31*rinv31;
 530                 vcoul            = qq*rinv31;
 531                 vctot            = vctot+vcoul;
 532                 fscal            = (vcoul)*rinvsq;
 533                 fscal *= hybscal;
 534                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 535                 fscal=force_cap*fscal/fabs(fscal);
 536                 }
 537                 tx               = fscal*dx31;
 538                 ty               = fscal*dy31;
 539                 tz               = fscal*dz31;
 540                 fix3             = fix3 + tx;
 541                 fiy3             = fiy3 + ty;
 542                 fiz3             = fiz3 + tz;
 543                 fjx1             = fjx1 - tx;
 544                 fjy1             = fjy1 - ty;
 545                 fjz1             = fjz1 - tz;
 546                 qq               = qM*jq;
 547                 rinvsq           = rinv41*rinv41;
 548                 vcoul            = qq*rinv41;
 549                 vctot            = vctot+vcoul;
 550                 fscal            = (vcoul)*rinvsq;
 551                 fscal *= hybscal;
 552                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 553                 fscal=force_cap*fscal/fabs(fscal);
 554                 }
 555                 tx               = fscal*dx41;
 556                 ty               = fscal*dy41;
 557                 tz               = fscal*dz41;
 558                 fix4             = fix4 + tx;
 559                 fiy4             = fiy4 + ty;
 560                 fiz4             = fiz4 + 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             faction[ii3+9]   = faction[ii3+9] + fix4;
 576             faction[ii3+10]  = faction[ii3+10] + fiy4;
 577             faction[ii3+11]  = faction[ii3+11] + fiz4;
 578             fshift[is3]      = fshift[is3]+fix1+fix2+fix3+fix4;
 579             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3+fiy4;
 580             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3+fiz4;
 581             ggid             = gid[n];
 582             Vc[ggid]         = Vc[ggid] + vctot;
 583             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 584             ninner           = ninner + nj1 - nj0;
 585         }
 586
 587         nouter           = nouter + nn1 - nn0;
 588     }
 589     while (nn1<nri);
 590
 591     *outeriter       = nouter;
 592     *inneriter       = ninner;
 593 }
 594
 595