src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel233_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_kernel233_adress.h"
  28
  29
  30
  31 /*
  32  * Gromacs nonbonded kernel nb_kernel233_adress_cg
  33  * Coulomb interaction:     Reaction field
  34  * VdW interaction:         Tabulated
  35  * water optimization:      TIP4P - other atoms
  36  * Calculate forces:        yes
  37  */
  38 void nb_kernel233_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         ix4,iy4,iz4,fix4,fiy4,fiz4;
  95     real         jx1,jy1,jz1,fjx1,fjy1,fjz1;
  96     real         dx11,dy11,dz11,rsq11,rinv11;
  97     real         dx21,dy21,dz21,rsq21,rinv21;
  98     real         dx31,dy31,dz31,rsq31,rinv31;
  99     real         dx41,dy41,dz41,rsq41,rinv41;
 100     real         qH,qM;
 101     real         c6,c12;
 102     real         weight_cg1, weight_cg2, weight_product;
 103     real         hybscal;
 104
 105     nri              = *p_nri;
 106     ntype            = *p_ntype;
 107     nthreads         = *p_nthreads;
 108     facel            = *p_facel;
 109     krf              = *p_krf;
 110     crf              = *p_crf;
 111     tabscale         = *p_tabscale;
 112     ii               = iinr[0];
 113     qH               = facel*charge[ii+1];
 114     qM               = facel*charge[ii+3];
 115     nti              = 2*ntype*type[ii];
 116
 117     nouter           = 0;
 118     ninner           = 0;
 119
 120     do
 121     {
 122         #ifdef GMX_THREAD_SHM_FDECOMP
 123         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 124         nn0              = *count;
 125         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 126         *count           = nn1;
 127         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 128         if(nn1>nri) nn1=nri;
 129         #else
 130         nn0 = 0;
 131         nn1 = nri;
 132         #endif
 133
 134         for(n=nn0; (n<nn1); n++)
 135         {
 136             is3              = 3*shift[n];
 137             shX              = shiftvec[is3];
 138             shY              = shiftvec[is3+1];
 139             shZ              = shiftvec[is3+2];
 140             nj0              = jindex[n];
 141             nj1              = jindex[n+1];
 142             ii               = iinr[n];
 143             ii3              = 3*ii;
 144             ix1              = shX + pos[ii3+0];
 145             iy1              = shY + pos[ii3+1];
 146             iz1              = shZ + pos[ii3+2];
 147             ix2              = shX + pos[ii3+3];
 148             iy2              = shY + pos[ii3+4];
 149             iz2              = shZ + pos[ii3+5];
 150             ix3              = shX + pos[ii3+6];
 151             iy3              = shY + pos[ii3+7];
 152             iz3              = shZ + pos[ii3+8];
 153             ix4              = shX + pos[ii3+9];
 154             iy4              = shY + pos[ii3+10];
 155             iz4              = shZ + pos[ii3+11];
 156             weight_cg1       = wf[ii];
 157             vctot            = 0;
 158             Vvdwtot          = 0;
 159             fix1             = 0;
 160             fiy1             = 0;
 161             fiz1             = 0;
 162             fix2             = 0;
 163             fiy2             = 0;
 164             fiz2             = 0;
 165             fix3             = 0;
 166             fiy3             = 0;
 167             fiz3             = 0;
 168             fix4             = 0;
 169             fiy4             = 0;
 170             fiz4             = 0;
 171
 172             for(k=nj0; (k<nj1); k++)
 173             {
 174                 jnr              = jjnr[k];
 175                 weight_cg2       = wf[jnr];
 176                 weight_product   = weight_cg1*weight_cg2;
 177                 if (weight_product < ALMOST_ZERO) {
 178                        hybscal = 1.0;
 179                 }
 180                 else if (weight_product >= ALMOST_ONE)
 181                 {
 182                   /* force is zero, skip this molecule */
 183                        continue;
 184                 }
 185                 else
 186                 {
 187                    hybscal = 1.0 - weight_product;
 188                 }
 189                 j3               = 3*jnr;
 190                 jx1              = pos[j3+0];
 191                 jy1              = pos[j3+1];
 192                 jz1              = pos[j3+2];
 193                 dx11             = ix1 - jx1;
 194                 dy11             = iy1 - jy1;
 195                 dz11             = iz1 - jz1;
 196                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 197                 dx21             = ix2 - jx1;
 198                 dy21             = iy2 - jy1;
 199                 dz21             = iz2 - jz1;
 200                 rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 201                 dx31             = ix3 - jx1;
 202                 dy31             = iy3 - jy1;
 203                 dz31             = iz3 - jz1;
 204                 rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 205                 dx41             = ix4 - jx1;
 206                 dy41             = iy4 - jy1;
 207                 dz41             = iz4 - jz1;
 208                 rsq41            = dx41*dx41+dy41*dy41+dz41*dz41;
 209                 rinv11           = 1.0/sqrt(rsq11);
 210                 rinv21           = 1.0/sqrt(rsq21);
 211                 rinv31           = 1.0/sqrt(rsq31);
 212                 rinv41           = 1.0/sqrt(rsq41);
 213                 tj               = nti+2*type[jnr];
 214                 c6               = vdwparam[tj];
 215                 c12              = vdwparam[tj+1];
 216                 r                = rsq11*rinv11;
 217                 rt               = r*tabscale;
 218                 n0               = rt;
 219                 eps              = rt-n0;
 220                 eps2             = eps*eps;
 221                 nnn              = 8*n0;
 222                 Y                = VFtab[nnn];
 223                 F                = VFtab[nnn+1];
 224                 Geps             = eps*VFtab[nnn+2];
 225                 Heps2            = eps2*VFtab[nnn+3];
 226                 Fp               = F+Geps+Heps2;
 227                 VV               = Y+eps*Fp;
 228                 FF               = Fp+Geps+2.0*Heps2;
 229                 Vvdw6            = c6*VV;
 230                 fijD             = c6*FF;
 231                 nnn              = nnn+4;
 232                 Y                = VFtab[nnn];
 233                 F                = VFtab[nnn+1];
 234                 Geps             = eps*VFtab[nnn+2];
 235                 Heps2            = eps2*VFtab[nnn+3];
 236                 Fp               = F+Geps+Heps2;
 237                 VV               = Y+eps*Fp;
 238                 FF               = Fp+Geps+2.0*Heps2;
 239                 Vvdw12           = c12*VV;
 240                 fijR             = c12*FF;
 241                 Vvdwtot          = Vvdwtot+ Vvdw6 + Vvdw12;
 242                 fscal            = -((fijD+fijR)*tabscale)*rinv11;
 243                 fscal *= hybscal;
 244                 tx               = fscal*dx11;
 245                 ty               = fscal*dy11;
 246                 tz               = fscal*dz11;
 247                 fix1             = fix1 + tx;
 248                 fiy1             = fiy1 + ty;
 249                 fiz1             = fiz1 + tz;
 250                 fjx1             = faction[j3+0] - tx;
 251                 fjy1             = faction[j3+1] - ty;
 252                 fjz1             = faction[j3+2] - tz;
 253                 jq               = charge[jnr+0];
 254                 qq               = qH*jq;
 255                 rinvsq           = rinv21*rinv21;
 256                 krsq             = krf*rsq21;
 257                 vcoul            = qq*(rinv21+krsq-crf);
 258                 vctot            = vctot+vcoul;
 259                 fscal            = (qq*(rinv21-2.0*krsq))*rinvsq;
 260                 fscal *= hybscal;
 261                 tx               = fscal*dx21;
 262                 ty               = fscal*dy21;
 263                 tz               = fscal*dz21;
 264                 fix2             = fix2 + tx;
 265                 fiy2             = fiy2 + ty;
 266                 fiz2             = fiz2 + tz;
 267                 fjx1             = fjx1 - tx;
 268                 fjy1             = fjy1 - ty;
 269                 fjz1             = fjz1 - tz;
 270                 rinvsq           = rinv31*rinv31;
 271                 krsq             = krf*rsq31;
 272                 vcoul            = qq*(rinv31+krsq-crf);
 273                 vctot            = vctot+vcoul;
 274                 fscal            = (qq*(rinv31-2.0*krsq))*rinvsq;
 275                 fscal *= hybscal;
 276                 tx               = fscal*dx31;
 277                 ty               = fscal*dy31;
 278                 tz               = fscal*dz31;
 279                 fix3             = fix3 + tx;
 280                 fiy3             = fiy3 + ty;
 281                 fiz3             = fiz3 + tz;
 282                 fjx1             = fjx1 - tx;
 283                 fjy1             = fjy1 - ty;
 284                 fjz1             = fjz1 - tz;
 285                 qq               = qM*jq;
 286                 rinvsq           = rinv41*rinv41;
 287                 krsq             = krf*rsq41;
 288                 vcoul            = qq*(rinv41+krsq-crf);
 289                 vctot            = vctot+vcoul;
 290                 fscal            = (qq*(rinv41-2.0*krsq))*rinvsq;
 291                 fscal *= hybscal;
 292                 tx               = fscal*dx41;
 293                 ty               = fscal*dy41;
 294                 tz               = fscal*dz41;
 295                 fix4             = fix4 + tx;
 296                 fiy4             = fiy4 + ty;
 297                 fiz4             = fiz4 + tz;
 298                 faction[j3+0]    = fjx1 - tx;
 299                 faction[j3+1]    = fjy1 - ty;
 300                 faction[j3+2]    = fjz1 - tz;
 301             }
 302
 303             faction[ii3+0]   = faction[ii3+0] + fix1;
 304             faction[ii3+1]   = faction[ii3+1] + fiy1;
 305             faction[ii3+2]   = faction[ii3+2] + fiz1;
 306             faction[ii3+3]   = faction[ii3+3] + fix2;
 307             faction[ii3+4]   = faction[ii3+4] + fiy2;
 308             faction[ii3+5]   = faction[ii3+5] + fiz2;
 309             faction[ii3+6]   = faction[ii3+6] + fix3;
 310             faction[ii3+7]   = faction[ii3+7] + fiy3;
 311             faction[ii3+8]   = faction[ii3+8] + fiz3;
 312             faction[ii3+9]   = faction[ii3+9] + fix4;
 313             faction[ii3+10]  = faction[ii3+10] + fiy4;
 314             faction[ii3+11]  = faction[ii3+11] + fiz4;
 315             fshift[is3]      = fshift[is3]+fix1+fix2+fix3+fix4;
 316             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3+fiy4;
 317             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3+fiz4;
 318             ggid             = gid[n];
 319             Vc[ggid]         = Vc[ggid] + vctot;
 320             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 321             ninner           = ninner + nj1 - nj0;
 322         }
 323
 324         nouter           = nouter + nn1 - nn0;
 325     }
 326     while (nn1<nri);
 327
 328     *outeriter       = nouter;
 329     *inneriter       = ninner;
 330 }
 331
 332
 333
 334
 335
 336 /*
 337  * Gromacs nonbonded kernel nb_kernel233_adress_ex
 338  * Coulomb interaction:     Reaction field
 339  * VdW interaction:         Tabulated
 340  * water optimization:      TIP4P - other atoms
 341  * Calculate forces:        yes
 342  */
 343 void nb_kernel233_adress_ex(
 344                     int *           p_nri,
 345                     int *           iinr,
 346                     int *           jindex,
 347                     int *           jjnr,
 348                     int *           shift,
 349                     real *         shiftvec,
 350                     real *         fshift,
 351                     int *           gid,
 352                     real *         pos,
 353                     real *         faction,
 354                     real *         charge,
 355                     real *         p_facel,
 356                     real *         p_krf,
 357                     real *         p_crf,
 358                     real *         Vc,
 359                     int *           type,
 360                     int *           p_ntype,
 361                     real *         vdwparam,
 362                     real *         Vvdw,
 363                     real *         p_tabscale,
 364                     real *         VFtab,
 365                     real *         invsqrta,
 366                     real *         dvda,
 367                     real *         p_gbtabscale,
 368                     real *         GBtab,
 369                     int *           p_nthreads,
 370                     int *           count,
 371                     void *          mtx,
 372                     int *           outeriter,
 373                     int *           inneriter,
 374                     real           force_cap,
 375                     real *         wf)
 376 {
 377     int           nri,ntype,nthreads;
 378     real         facel,krf,crf,tabscale,gbtabscale;
 379     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
 380     int           nn0,nn1,nouter,ninner;
 381     real         shX,shY,shZ;
 382     real         fscal,tx,ty,tz;
 383     real         rinvsq;
 384     real         jq;
 385     real         qq,vcoul,vctot;
 386     int           nti;
 387     int           tj;
 388     real         Vvdw6,Vvdwtot;
 389     real         Vvdw12;
 390     real         r,rt,eps,eps2;
 391     int           n0,nnn;
 392     real         Y,F,Geps,Heps2,Fp,VV;
 393     real         FF;
 394     real         fijD,fijR;
 395     real         krsq;
 396     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
 397     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
 398     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
 399     real         ix4,iy4,iz4,fix4,fiy4,fiz4;
 400     real         jx1,jy1,jz1,fjx1,fjy1,fjz1;
 401     real         dx11,dy11,dz11,rsq11,rinv11;
 402     real         dx21,dy21,dz21,rsq21,rinv21;
 403     real         dx31,dy31,dz31,rsq31,rinv31;
 404     real         dx41,dy41,dz41,rsq41,rinv41;
 405     real         qH,qM;
 406     real         c6,c12;
 407     real         weight_cg1, weight_cg2, weight_product;
 408     real         hybscal;
 409
 410     nri              = *p_nri;
 411     ntype            = *p_ntype;
 412     nthreads         = *p_nthreads;
 413     facel            = *p_facel;
 414     krf              = *p_krf;
 415     crf              = *p_crf;
 416     tabscale         = *p_tabscale;
 417     ii               = iinr[0];
 418     qH               = facel*charge[ii+1];
 419     qM               = facel*charge[ii+3];
 420     nti              = 2*ntype*type[ii];
 421
 422     nouter           = 0;
 423     ninner           = 0;
 424
 425     do
 426     {
 427         #ifdef GMX_THREAD_SHM_FDECOMP
 428         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 429         nn0              = *count;
 430         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 431         *count           = nn1;
 432         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 433         if(nn1>nri) nn1=nri;
 434         #else
 435         nn0 = 0;
 436         nn1 = nri;
 437         #endif
 438
 439         for(n=nn0; (n<nn1); n++)
 440         {
 441             is3              = 3*shift[n];
 442             shX              = shiftvec[is3];
 443             shY              = shiftvec[is3+1];
 444             shZ              = shiftvec[is3+2];
 445             nj0              = jindex[n];
 446             nj1              = jindex[n+1];
 447             ii               = iinr[n];
 448             ii3              = 3*ii;
 449             ix1              = shX + pos[ii3+0];
 450             iy1              = shY + pos[ii3+1];
 451             iz1              = shZ + pos[ii3+2];
 452             ix2              = shX + pos[ii3+3];
 453             iy2              = shY + pos[ii3+4];
 454             iz2              = shZ + pos[ii3+5];
 455             ix3              = shX + pos[ii3+6];
 456             iy3              = shY + pos[ii3+7];
 457             iz3              = shZ + pos[ii3+8];
 458             ix4              = shX + pos[ii3+9];
 459             iy4              = shY + pos[ii3+10];
 460             iz4              = shZ + pos[ii3+11];
 461             weight_cg1       = wf[ii];
 462             vctot            = 0;
 463             Vvdwtot          = 0;
 464             fix1             = 0;
 465             fiy1             = 0;
 466             fiz1             = 0;
 467             fix2             = 0;
 468             fiy2             = 0;
 469             fiz2             = 0;
 470             fix3             = 0;
 471             fiy3             = 0;
 472             fiz3             = 0;
 473             fix4             = 0;
 474             fiy4             = 0;
 475             fiz4             = 0;
 476
 477             for(k=nj0; (k<nj1); k++)
 478             {
 479                 jnr              = jjnr[k];
 480                 weight_cg2       = wf[jnr];
 481                 weight_product   = weight_cg1*weight_cg2;
 482                 if (weight_product < ALMOST_ZERO) {
 483                 /* force is zero, skip this molecule */
 484                  continue;
 485                 }
 486                 else if (weight_product >= ALMOST_ONE)
 487                 {
 488                        hybscal = 1.0;
 489                 }
 490                 else
 491                 {
 492                    hybscal = weight_product;
 493                 }
 494                 j3               = 3*jnr;
 495                 jx1              = pos[j3+0];
 496                 jy1              = pos[j3+1];
 497                 jz1              = pos[j3+2];
 498                 dx11             = ix1 - jx1;
 499                 dy11             = iy1 - jy1;
 500                 dz11             = iz1 - jz1;
 501                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 502                 dx21             = ix2 - jx1;
 503                 dy21             = iy2 - jy1;
 504                 dz21             = iz2 - jz1;
 505                 rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 506                 dx31             = ix3 - jx1;
 507                 dy31             = iy3 - jy1;
 508                 dz31             = iz3 - jz1;
 509                 rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 510                 dx41             = ix4 - jx1;
 511                 dy41             = iy4 - jy1;
 512                 dz41             = iz4 - jz1;
 513                 rsq41            = dx41*dx41+dy41*dy41+dz41*dz41;
 514                 rinv11           = 1.0/sqrt(rsq11);
 515                 rinv21           = 1.0/sqrt(rsq21);
 516                 rinv31           = 1.0/sqrt(rsq31);
 517                 rinv41           = 1.0/sqrt(rsq41);
 518                 tj               = nti+2*type[jnr];
 519                 c6               = vdwparam[tj];
 520                 c12              = vdwparam[tj+1];
 521                 r                = rsq11*rinv11;
 522                 rt               = r*tabscale;
 523                 n0               = rt;
 524                 eps              = rt-n0;
 525                 eps2             = eps*eps;
 526                 nnn              = 8*n0;
 527                 Y                = VFtab[nnn];
 528                 F                = VFtab[nnn+1];
 529                 Geps             = eps*VFtab[nnn+2];
 530                 Heps2            = eps2*VFtab[nnn+3];
 531                 Fp               = F+Geps+Heps2;
 532                 VV               = Y+eps*Fp;
 533                 FF               = Fp+Geps+2.0*Heps2;
 534                 Vvdw6            = c6*VV;
 535                 fijD             = c6*FF;
 536                 nnn              = nnn+4;
 537                 Y                = VFtab[nnn];
 538                 F                = VFtab[nnn+1];
 539                 Geps             = eps*VFtab[nnn+2];
 540                 Heps2            = eps2*VFtab[nnn+3];
 541                 Fp               = F+Geps+Heps2;
 542                 VV               = Y+eps*Fp;
 543                 FF               = Fp+Geps+2.0*Heps2;
 544                 Vvdw12           = c12*VV;
 545                 fijR             = c12*FF;
 546                 Vvdwtot          = Vvdwtot+ Vvdw6 + Vvdw12;
 547                 fscal            = -((fijD+fijR)*tabscale)*rinv11;
 548                 fscal *= hybscal;
 549                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 550                 fscal=force_cap*fscal/fabs(fscal);
 551                 }
 552                 tx               = fscal*dx11;
 553                 ty               = fscal*dy11;
 554                 tz               = fscal*dz11;
 555                 fix1             = fix1 + tx;
 556                 fiy1             = fiy1 + ty;
 557                 fiz1             = fiz1 + tz;
 558                 fjx1             = faction[j3+0] - tx;
 559                 fjy1             = faction[j3+1] - ty;
 560                 fjz1             = faction[j3+2] - tz;
 561                 jq               = charge[jnr+0];
 562                 qq               = qH*jq;
 563                 rinvsq           = rinv21*rinv21;
 564                 krsq             = krf*rsq21;
 565                 vcoul            = qq*(rinv21+krsq-crf);
 566                 vctot            = vctot+vcoul;
 567                 fscal            = (qq*(rinv21-2.0*krsq))*rinvsq;
 568                 fscal *= hybscal;
 569                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 570                 fscal=force_cap*fscal/fabs(fscal);
 571                 }
 572                 tx               = fscal*dx21;
 573                 ty               = fscal*dy21;
 574                 tz               = fscal*dz21;
 575                 fix2             = fix2 + tx;
 576                 fiy2             = fiy2 + ty;
 577                 fiz2             = fiz2 + tz;
 578                 fjx1             = fjx1 - tx;
 579                 fjy1             = fjy1 - ty;
 580                 fjz1             = fjz1 - tz;
 581                 rinvsq           = rinv31*rinv31;
 582                 krsq             = krf*rsq31;
 583                 vcoul            = qq*(rinv31+krsq-crf);
 584                 vctot            = vctot+vcoul;
 585                 fscal            = (qq*(rinv31-2.0*krsq))*rinvsq;
 586                 fscal *= hybscal;
 587                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 588                 fscal=force_cap*fscal/fabs(fscal);
 589                 }
 590                 tx               = fscal*dx31;
 591                 ty               = fscal*dy31;
 592                 tz               = fscal*dz31;
 593                 fix3             = fix3 + tx;
 594                 fiy3             = fiy3 + ty;
 595                 fiz3             = fiz3 + tz;
 596                 fjx1             = fjx1 - tx;
 597                 fjy1             = fjy1 - ty;
 598                 fjz1             = fjz1 - tz;
 599                 qq               = qM*jq;
 600                 rinvsq           = rinv41*rinv41;
 601                 krsq             = krf*rsq41;
 602                 vcoul            = qq*(rinv41+krsq-crf);
 603                 vctot            = vctot+vcoul;
 604                 fscal            = (qq*(rinv41-2.0*krsq))*rinvsq;
 605                 fscal *= hybscal;
 606                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 607                 fscal=force_cap*fscal/fabs(fscal);
 608                 }
 609                 tx               = fscal*dx41;
 610                 ty               = fscal*dy41;
 611                 tz               = fscal*dz41;
 612                 fix4             = fix4 + tx;
 613                 fiy4             = fiy4 + ty;
 614                 fiz4             = fiz4 + tz;
 615                 faction[j3+0]    = fjx1 - tx;
 616                 faction[j3+1]    = fjy1 - ty;
 617                 faction[j3+2]    = fjz1 - tz;
 618             }
 619
 620             faction[ii3+0]   = faction[ii3+0] + fix1;
 621             faction[ii3+1]   = faction[ii3+1] + fiy1;
 622             faction[ii3+2]   = faction[ii3+2] + fiz1;
 623             faction[ii3+3]   = faction[ii3+3] + fix2;
 624             faction[ii3+4]   = faction[ii3+4] + fiy2;
 625             faction[ii3+5]   = faction[ii3+5] + fiz2;
 626             faction[ii3+6]   = faction[ii3+6] + fix3;
 627             faction[ii3+7]   = faction[ii3+7] + fiy3;
 628             faction[ii3+8]   = faction[ii3+8] + fiz3;
 629             faction[ii3+9]   = faction[ii3+9] + fix4;
 630             faction[ii3+10]  = faction[ii3+10] + fiy4;
 631             faction[ii3+11]  = faction[ii3+11] + fiz4;
 632             fshift[is3]      = fshift[is3]+fix1+fix2+fix3+fix4;
 633             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3+fiy4;
 634             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3+fiz4;
 635             ggid             = gid[n];
 636             Vc[ggid]         = Vc[ggid] + vctot;
 637             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 638             ninner           = ninner + nj1 - nj0;
 639         }
 640
 641         nouter           = nouter + nn1 - nn0;
 642     }
 643     while (nn1<nri);
 644
 645     *outeriter       = nouter;
 646     *inneriter       = ninner;
 647 }
 648
 649