src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel132_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_kernel132_adress.h"
  28
  29
  30
  31 /*
  32  * Gromacs nonbonded kernel nb_kernel132_adress_cg
  33  * Coulomb interaction:     Normal Coulomb
  34  * VdW interaction:         Tabulated
  35  * water optimization:      pairs of SPC/TIP3P interactions
  36  * Calculate forces:        yes
  37  */
  38 void nb_kernel132_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         qq,vcoul,vctot;
  80     int           tj;
  81     real         Vvdw6,Vvdwtot;
  82     real         Vvdw12;
  83     real         r,rt,eps,eps2;
  84     int           n0,nnn;
  85     real         Y,F,Geps,Heps2,Fp,VV;
  86     real         FF;
  87     real         fijD,fijR;
  88     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
  89     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
  90     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
  91     real         jx1,jy1,jz1,fjx1,fjy1,fjz1;
  92     real         jx2,jy2,jz2,fjx2,fjy2,fjz2;
  93     real         jx3,jy3,jz3,fjx3,fjy3,fjz3;
  94     real         dx11,dy11,dz11,rsq11,rinv11;
  95     real         dx12,dy12,dz12,rsq12,rinv12;
  96     real         dx13,dy13,dz13,rsq13,rinv13;
  97     real         dx21,dy21,dz21,rsq21,rinv21;
  98     real         dx22,dy22,dz22,rsq22,rinv22;
  99     real         dx23,dy23,dz23,rsq23,rinv23;
 100     real         dx31,dy31,dz31,rsq31,rinv31;
 101     real         dx32,dy32,dz32,rsq32,rinv32;
 102     real         dx33,dy33,dz33,rsq33,rinv33;
 103     real         qO,qH,qqOO,qqOH,qqHH;
 104     real         c6,c12;
 105     real         weight_cg1, weight_cg2, weight_product;
 106     real         hybscal;
 107
 108     nri              = *p_nri;
 109     ntype            = *p_ntype;
 110     nthreads         = *p_nthreads;
 111     facel            = *p_facel;
 112     krf              = *p_krf;
 113     crf              = *p_crf;
 114     tabscale         = *p_tabscale;
 115     ii               = iinr[0];
 116     qO               = charge[ii];
 117     qH               = charge[ii+1];
 118     qqOO             = facel*qO*qO;
 119     qqOH             = facel*qO*qH;
 120     qqHH             = facel*qH*qH;
 121     tj               = 2*(ntype+1)*type[ii];
 122     c6               = vdwparam[tj];
 123     c12              = vdwparam[tj+1];
 124
 125     nouter           = 0;
 126     ninner           = 0;
 127
 128     do
 129     {
 130         #ifdef GMX_THREAD_SHM_FDECOMP
 131         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 132         nn0              = *count;
 133         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 134         *count           = nn1;
 135         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 136         if(nn1>nri) nn1=nri;
 137         #else
 138         nn0 = 0;
 139         nn1 = nri;
 140         #endif
 141
 142         for(n=nn0; (n<nn1); n++)
 143         {
 144             is3              = 3*shift[n];
 145             shX              = shiftvec[is3];
 146             shY              = shiftvec[is3+1];
 147             shZ              = shiftvec[is3+2];
 148             nj0              = jindex[n];
 149             nj1              = jindex[n+1];
 150             ii               = iinr[n];
 151             ii3              = 3*ii;
 152             ix1              = shX + pos[ii3+0];
 153             iy1              = shY + pos[ii3+1];
 154             iz1              = shZ + pos[ii3+2];
 155             ix2              = shX + pos[ii3+3];
 156             iy2              = shY + pos[ii3+4];
 157             iz2              = shZ + pos[ii3+5];
 158             ix3              = shX + pos[ii3+6];
 159             iy3              = shY + pos[ii3+7];
 160             iz3              = shZ + pos[ii3+8];
 161             weight_cg1       = wf[ii];
 162             vctot            = 0;
 163             Vvdwtot          = 0;
 164             fix1             = 0;
 165             fiy1             = 0;
 166             fiz1             = 0;
 167             fix2             = 0;
 168             fiy2             = 0;
 169             fiz2             = 0;
 170             fix3             = 0;
 171             fiy3             = 0;
 172             fiz3             = 0;
 173
 174             for(k=nj0; (k<nj1); k++)
 175             {
 176                 jnr              = jjnr[k];
 177                 weight_cg2       = wf[jnr];
 178                 weight_product   = weight_cg1*weight_cg2;
 179                 if (weight_product < ALMOST_ZERO) {
 180                        hybscal = 1.0;
 181                 }
 182                 else if (weight_product >= ALMOST_ONE)
 183                 {
 184                   /* force is zero, skip this molecule */
 185                        continue;
 186                 }
 187                 else
 188                 {
 189                    hybscal = 1.0 - weight_product;
 190                 }
 191                 j3               = 3*jnr;
 192                 jx1              = pos[j3+0];
 193                 jy1              = pos[j3+1];
 194                 jz1              = pos[j3+2];
 195                 jx2              = pos[j3+3];
 196                 jy2              = pos[j3+4];
 197                 jz2              = pos[j3+5];
 198                 jx3              = pos[j3+6];
 199                 jy3              = pos[j3+7];
 200                 jz3              = pos[j3+8];
 201                 dx11             = ix1 - jx1;
 202                 dy11             = iy1 - jy1;
 203                 dz11             = iz1 - jz1;
 204                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 205                 dx12             = ix1 - jx2;
 206                 dy12             = iy1 - jy2;
 207                 dz12             = iz1 - jz2;
 208                 rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 209                 dx13             = ix1 - jx3;
 210                 dy13             = iy1 - jy3;
 211                 dz13             = iz1 - jz3;
 212                 rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 213                 dx21             = ix2 - jx1;
 214                 dy21             = iy2 - jy1;
 215                 dz21             = iz2 - jz1;
 216                 rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 217                 dx22             = ix2 - jx2;
 218                 dy22             = iy2 - jy2;
 219                 dz22             = iz2 - jz2;
 220                 rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 221                 dx23             = ix2 - jx3;
 222                 dy23             = iy2 - jy3;
 223                 dz23             = iz2 - jz3;
 224                 rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 225                 dx31             = ix3 - jx1;
 226                 dy31             = iy3 - jy1;
 227                 dz31             = iz3 - jz1;
 228                 rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 229                 dx32             = ix3 - jx2;
 230                 dy32             = iy3 - jy2;
 231                 dz32             = iz3 - jz2;
 232                 rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 233                 dx33             = ix3 - jx3;
 234                 dy33             = iy3 - jy3;
 235                 dz33             = iz3 - jz3;
 236                 rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 237                 rinv11           = 1.0/sqrt(rsq11);
 238                 rinv12           = 1.0/sqrt(rsq12);
 239                 rinv13           = 1.0/sqrt(rsq13);
 240                 rinv21           = 1.0/sqrt(rsq21);
 241                 rinv22           = 1.0/sqrt(rsq22);
 242                 rinv23           = 1.0/sqrt(rsq23);
 243                 rinv31           = 1.0/sqrt(rsq31);
 244                 rinv32           = 1.0/sqrt(rsq32);
 245                 rinv33           = 1.0/sqrt(rsq33);
 246                 qq               = qqOO;
 247                 rinvsq           = rinv11*rinv11;
 248                 vcoul            = qq*rinv11;
 249                 vctot            = vctot+vcoul;
 250                 r                = rsq11*rinv11;
 251                 rt               = r*tabscale;
 252                 n0               = rt;
 253                 eps              = rt-n0;
 254                 eps2             = eps*eps;
 255                 nnn              = 8*n0;
 256                 Y                = VFtab[nnn];
 257                 F                = VFtab[nnn+1];
 258                 Geps             = eps*VFtab[nnn+2];
 259                 Heps2            = eps2*VFtab[nnn+3];
 260                 Fp               = F+Geps+Heps2;
 261                 VV               = Y+eps*Fp;
 262                 FF               = Fp+Geps+2.0*Heps2;
 263                 Vvdw6            = c6*VV;
 264                 fijD             = c6*FF;
 265                 nnn              = nnn+4;
 266                 Y                = VFtab[nnn];
 267                 F                = VFtab[nnn+1];
 268                 Geps             = eps*VFtab[nnn+2];
 269                 Heps2            = eps2*VFtab[nnn+3];
 270                 Fp               = F+Geps+Heps2;
 271                 VV               = Y+eps*Fp;
 272                 FF               = Fp+Geps+2.0*Heps2;
 273                 Vvdw12           = c12*VV;
 274                 fijR             = c12*FF;
 275                 Vvdwtot          = Vvdwtot+ Vvdw6 + Vvdw12;
 276                 fscal            = (vcoul)*rinvsq-((fijD+fijR)*tabscale)*rinv11;
 277                 fscal *= hybscal;
 278                 tx               = fscal*dx11;
 279                 ty               = fscal*dy11;
 280                 tz               = fscal*dz11;
 281                 fix1             = fix1 + tx;
 282                 fiy1             = fiy1 + ty;
 283                 fiz1             = fiz1 + tz;
 284                 fjx1             = faction[j3+0] - tx;
 285                 fjy1             = faction[j3+1] - ty;
 286                 fjz1             = faction[j3+2] - tz;
 287                 qq               = qqOH;
 288                 rinvsq           = rinv12*rinv12;
 289                 vcoul            = qq*rinv12;
 290                 vctot            = vctot+vcoul;
 291                 fscal            = (vcoul)*rinvsq;
 292                 fscal *= hybscal;
 293                 tx               = fscal*dx12;
 294                 ty               = fscal*dy12;
 295                 tz               = fscal*dz12;
 296                 fix1             = fix1 + tx;
 297                 fiy1             = fiy1 + ty;
 298                 fiz1             = fiz1 + tz;
 299                 fjx2             = faction[j3+3] - tx;
 300                 fjy2             = faction[j3+4] - ty;
 301                 fjz2             = faction[j3+5] - tz;
 302                 qq               = qqOH;
 303                 rinvsq           = rinv13*rinv13;
 304                 vcoul            = qq*rinv13;
 305                 vctot            = vctot+vcoul;
 306                 fscal            = (vcoul)*rinvsq;
 307                 fscal *= hybscal;
 308                 tx               = fscal*dx13;
 309                 ty               = fscal*dy13;
 310                 tz               = fscal*dz13;
 311                 fix1             = fix1 + tx;
 312                 fiy1             = fiy1 + ty;
 313                 fiz1             = fiz1 + tz;
 314                 fjx3             = faction[j3+6] - tx;
 315                 fjy3             = faction[j3+7] - ty;
 316                 fjz3             = faction[j3+8] - tz;
 317                 qq               = qqOH;
 318                 rinvsq           = rinv21*rinv21;
 319                 vcoul            = qq*rinv21;
 320                 vctot            = vctot+vcoul;
 321                 fscal            = (vcoul)*rinvsq;
 322                 fscal *= hybscal;
 323                 tx               = fscal*dx21;
 324                 ty               = fscal*dy21;
 325                 tz               = fscal*dz21;
 326                 fix2             = fix2 + tx;
 327                 fiy2             = fiy2 + ty;
 328                 fiz2             = fiz2 + tz;
 329                 fjx1             = fjx1 - tx;
 330                 fjy1             = fjy1 - ty;
 331                 fjz1             = fjz1 - tz;
 332                 qq               = qqHH;
 333                 rinvsq           = rinv22*rinv22;
 334                 vcoul            = qq*rinv22;
 335                 vctot            = vctot+vcoul;
 336                 fscal            = (vcoul)*rinvsq;
 337                 fscal *= hybscal;
 338                 tx               = fscal*dx22;
 339                 ty               = fscal*dy22;
 340                 tz               = fscal*dz22;
 341                 fix2             = fix2 + tx;
 342                 fiy2             = fiy2 + ty;
 343                 fiz2             = fiz2 + tz;
 344                 fjx2             = fjx2 - tx;
 345                 fjy2             = fjy2 - ty;
 346                 fjz2             = fjz2 - tz;
 347                 qq               = qqHH;
 348                 rinvsq           = rinv23*rinv23;
 349                 vcoul            = qq*rinv23;
 350                 vctot            = vctot+vcoul;
 351                 fscal            = (vcoul)*rinvsq;
 352                 fscal *= hybscal;
 353                 tx               = fscal*dx23;
 354                 ty               = fscal*dy23;
 355                 tz               = fscal*dz23;
 356                 fix2             = fix2 + tx;
 357                 fiy2             = fiy2 + ty;
 358                 fiz2             = fiz2 + tz;
 359                 fjx3             = fjx3 - tx;
 360                 fjy3             = fjy3 - ty;
 361                 fjz3             = fjz3 - tz;
 362                 qq               = qqOH;
 363                 rinvsq           = rinv31*rinv31;
 364                 vcoul            = qq*rinv31;
 365                 vctot            = vctot+vcoul;
 366                 fscal            = (vcoul)*rinvsq;
 367                 fscal *= hybscal;
 368                 tx               = fscal*dx31;
 369                 ty               = fscal*dy31;
 370                 tz               = fscal*dz31;
 371                 fix3             = fix3 + tx;
 372                 fiy3             = fiy3 + ty;
 373                 fiz3             = fiz3 + tz;
 374                 faction[j3+0]    = fjx1 - tx;
 375                 faction[j3+1]    = fjy1 - ty;
 376                 faction[j3+2]    = fjz1 - tz;
 377                 qq               = qqHH;
 378                 rinvsq           = rinv32*rinv32;
 379                 vcoul            = qq*rinv32;
 380                 vctot            = vctot+vcoul;
 381                 fscal            = (vcoul)*rinvsq;
 382                 fscal *= hybscal;
 383                 tx               = fscal*dx32;
 384                 ty               = fscal*dy32;
 385                 tz               = fscal*dz32;
 386                 fix3             = fix3 + tx;
 387                 fiy3             = fiy3 + ty;
 388                 fiz3             = fiz3 + tz;
 389                 faction[j3+3]    = fjx2 - tx;
 390                 faction[j3+4]    = fjy2 - ty;
 391                 faction[j3+5]    = fjz2 - tz;
 392                 qq               = qqHH;
 393                 rinvsq           = rinv33*rinv33;
 394                 vcoul            = qq*rinv33;
 395                 vctot            = vctot+vcoul;
 396                 fscal            = (vcoul)*rinvsq;
 397                 fscal *= hybscal;
 398                 tx               = fscal*dx33;
 399                 ty               = fscal*dy33;
 400                 tz               = fscal*dz33;
 401                 fix3             = fix3 + tx;
 402                 fiy3             = fiy3 + ty;
 403                 fiz3             = fiz3 + tz;
 404                 faction[j3+6]    = fjx3 - tx;
 405                 faction[j3+7]    = fjy3 - ty;
 406                 faction[j3+8]    = fjz3 - tz;
 407             }
 408
 409             faction[ii3+0]   = faction[ii3+0] + fix1;
 410             faction[ii3+1]   = faction[ii3+1] + fiy1;
 411             faction[ii3+2]   = faction[ii3+2] + fiz1;
 412             faction[ii3+3]   = faction[ii3+3] + fix2;
 413             faction[ii3+4]   = faction[ii3+4] + fiy2;
 414             faction[ii3+5]   = faction[ii3+5] + fiz2;
 415             faction[ii3+6]   = faction[ii3+6] + fix3;
 416             faction[ii3+7]   = faction[ii3+7] + fiy3;
 417             faction[ii3+8]   = faction[ii3+8] + fiz3;
 418             fshift[is3]      = fshift[is3]+fix1+fix2+fix3;
 419             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3;
 420             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3;
 421             ggid             = gid[n];
 422             Vc[ggid]         = Vc[ggid] + vctot;
 423             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 424             ninner           = ninner + nj1 - nj0;
 425         }
 426
 427         nouter           = nouter + nn1 - nn0;
 428     }
 429     while (nn1<nri);
 430
 431     *outeriter       = nouter;
 432     *inneriter       = ninner;
 433 }
 434
 435
 436
 437
 438
 439 /*
 440  * Gromacs nonbonded kernel nb_kernel132_adress_ex
 441  * Coulomb interaction:     Normal Coulomb
 442  * VdW interaction:         Tabulated
 443  * water optimization:      pairs of SPC/TIP3P interactions
 444  * Calculate forces:        yes
 445  */
 446 void nb_kernel132_adress_ex(
 447                     int *           p_nri,
 448                     int *           iinr,
 449                     int *           jindex,
 450                     int *           jjnr,
 451                     int *           shift,
 452                     real *         shiftvec,
 453                     real *         fshift,
 454                     int *           gid,
 455                     real *         pos,
 456                     real *         faction,
 457                     real *         charge,
 458                     real *         p_facel,
 459                     real *         p_krf,
 460                     real *         p_crf,
 461                     real *         Vc,
 462                     int *           type,
 463                     int *           p_ntype,
 464                     real *         vdwparam,
 465                     real *         Vvdw,
 466                     real *         p_tabscale,
 467                     real *         VFtab,
 468                     real *         invsqrta,
 469                     real *         dvda,
 470                     real *         p_gbtabscale,
 471                     real *         GBtab,
 472                     int *           p_nthreads,
 473                     int *           count,
 474                     void *          mtx,
 475                     int *           outeriter,
 476                     int *           inneriter,
 477                     real           force_cap,
 478                     real *         wf)
 479 {
 480     int           nri,ntype,nthreads;
 481     real         facel,krf,crf,tabscale,gbtabscale;
 482     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
 483     int           nn0,nn1,nouter,ninner;
 484     real         shX,shY,shZ;
 485     real         fscal,tx,ty,tz;
 486     real         rinvsq;
 487     real         qq,vcoul,vctot;
 488     int           tj;
 489     real         Vvdw6,Vvdwtot;
 490     real         Vvdw12;
 491     real         r,rt,eps,eps2;
 492     int           n0,nnn;
 493     real         Y,F,Geps,Heps2,Fp,VV;
 494     real         FF;
 495     real         fijD,fijR;
 496     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
 497     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
 498     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
 499     real         jx1,jy1,jz1,fjx1,fjy1,fjz1;
 500     real         jx2,jy2,jz2,fjx2,fjy2,fjz2;
 501     real         jx3,jy3,jz3,fjx3,fjy3,fjz3;
 502     real         dx11,dy11,dz11,rsq11,rinv11;
 503     real         dx12,dy12,dz12,rsq12,rinv12;
 504     real         dx13,dy13,dz13,rsq13,rinv13;
 505     real         dx21,dy21,dz21,rsq21,rinv21;
 506     real         dx22,dy22,dz22,rsq22,rinv22;
 507     real         dx23,dy23,dz23,rsq23,rinv23;
 508     real         dx31,dy31,dz31,rsq31,rinv31;
 509     real         dx32,dy32,dz32,rsq32,rinv32;
 510     real         dx33,dy33,dz33,rsq33,rinv33;
 511     real         qO,qH,qqOO,qqOH,qqHH;
 512     real         c6,c12;
 513     real         weight_cg1, weight_cg2, weight_product;
 514     real         hybscal;
 515
 516     nri              = *p_nri;
 517     ntype            = *p_ntype;
 518     nthreads         = *p_nthreads;
 519     facel            = *p_facel;
 520     krf              = *p_krf;
 521     crf              = *p_crf;
 522     tabscale         = *p_tabscale;
 523     ii               = iinr[0];
 524     qO               = charge[ii];
 525     qH               = charge[ii+1];
 526     qqOO             = facel*qO*qO;
 527     qqOH             = facel*qO*qH;
 528     qqHH             = facel*qH*qH;
 529     tj               = 2*(ntype+1)*type[ii];
 530     c6               = vdwparam[tj];
 531     c12              = vdwparam[tj+1];
 532
 533     nouter           = 0;
 534     ninner           = 0;
 535
 536     do
 537     {
 538         #ifdef GMX_THREAD_SHM_FDECOMP
 539         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 540         nn0              = *count;
 541         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 542         *count           = nn1;
 543         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 544         if(nn1>nri) nn1=nri;
 545         #else
 546         nn0 = 0;
 547         nn1 = nri;
 548         #endif
 549
 550         for(n=nn0; (n<nn1); n++)
 551         {
 552             is3              = 3*shift[n];
 553             shX              = shiftvec[is3];
 554             shY              = shiftvec[is3+1];
 555             shZ              = shiftvec[is3+2];
 556             nj0              = jindex[n];
 557             nj1              = jindex[n+1];
 558             ii               = iinr[n];
 559             ii3              = 3*ii;
 560             ix1              = shX + pos[ii3+0];
 561             iy1              = shY + pos[ii3+1];
 562             iz1              = shZ + pos[ii3+2];
 563             ix2              = shX + pos[ii3+3];
 564             iy2              = shY + pos[ii3+4];
 565             iz2              = shZ + pos[ii3+5];
 566             ix3              = shX + pos[ii3+6];
 567             iy3              = shY + pos[ii3+7];
 568             iz3              = shZ + pos[ii3+8];
 569             weight_cg1       = wf[ii];
 570             vctot            = 0;
 571             Vvdwtot          = 0;
 572             fix1             = 0;
 573             fiy1             = 0;
 574             fiz1             = 0;
 575             fix2             = 0;
 576             fiy2             = 0;
 577             fiz2             = 0;
 578             fix3             = 0;
 579             fiy3             = 0;
 580             fiz3             = 0;
 581
 582             for(k=nj0; (k<nj1); k++)
 583             {
 584                 jnr              = jjnr[k];
 585                 weight_cg2       = wf[jnr];
 586                 weight_product   = weight_cg1*weight_cg2;
 587                 if (weight_product < ALMOST_ZERO) {
 588                 /* force is zero, skip this molecule */
 589                  continue;
 590                 }
 591                 else if (weight_product >= ALMOST_ONE)
 592                 {
 593                        hybscal = 1.0;
 594                 }
 595                 else
 596                 {
 597                    hybscal = weight_product;
 598                 }
 599                 j3               = 3*jnr;
 600                 jx1              = pos[j3+0];
 601                 jy1              = pos[j3+1];
 602                 jz1              = pos[j3+2];
 603                 jx2              = pos[j3+3];
 604                 jy2              = pos[j3+4];
 605                 jz2              = pos[j3+5];
 606                 jx3              = pos[j3+6];
 607                 jy3              = pos[j3+7];
 608                 jz3              = pos[j3+8];
 609                 dx11             = ix1 - jx1;
 610                 dy11             = iy1 - jy1;
 611                 dz11             = iz1 - jz1;
 612                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 613                 dx12             = ix1 - jx2;
 614                 dy12             = iy1 - jy2;
 615                 dz12             = iz1 - jz2;
 616                 rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 617                 dx13             = ix1 - jx3;
 618                 dy13             = iy1 - jy3;
 619                 dz13             = iz1 - jz3;
 620                 rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 621                 dx21             = ix2 - jx1;
 622                 dy21             = iy2 - jy1;
 623                 dz21             = iz2 - jz1;
 624                 rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 625                 dx22             = ix2 - jx2;
 626                 dy22             = iy2 - jy2;
 627                 dz22             = iz2 - jz2;
 628                 rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 629                 dx23             = ix2 - jx3;
 630                 dy23             = iy2 - jy3;
 631                 dz23             = iz2 - jz3;
 632                 rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 633                 dx31             = ix3 - jx1;
 634                 dy31             = iy3 - jy1;
 635                 dz31             = iz3 - jz1;
 636                 rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 637                 dx32             = ix3 - jx2;
 638                 dy32             = iy3 - jy2;
 639                 dz32             = iz3 - jz2;
 640                 rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 641                 dx33             = ix3 - jx3;
 642                 dy33             = iy3 - jy3;
 643                 dz33             = iz3 - jz3;
 644                 rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 645                 rinv11           = 1.0/sqrt(rsq11);
 646                 rinv12           = 1.0/sqrt(rsq12);
 647                 rinv13           = 1.0/sqrt(rsq13);
 648                 rinv21           = 1.0/sqrt(rsq21);
 649                 rinv22           = 1.0/sqrt(rsq22);
 650                 rinv23           = 1.0/sqrt(rsq23);
 651                 rinv31           = 1.0/sqrt(rsq31);
 652                 rinv32           = 1.0/sqrt(rsq32);
 653                 rinv33           = 1.0/sqrt(rsq33);
 654                 qq               = qqOO;
 655                 rinvsq           = rinv11*rinv11;
 656                 vcoul            = qq*rinv11;
 657                 vctot            = vctot+vcoul;
 658                 r                = rsq11*rinv11;
 659                 rt               = r*tabscale;
 660                 n0               = rt;
 661                 eps              = rt-n0;
 662                 eps2             = eps*eps;
 663                 nnn              = 8*n0;
 664                 Y                = VFtab[nnn];
 665                 F                = VFtab[nnn+1];
 666                 Geps             = eps*VFtab[nnn+2];
 667                 Heps2            = eps2*VFtab[nnn+3];
 668                 Fp               = F+Geps+Heps2;
 669                 VV               = Y+eps*Fp;
 670                 FF               = Fp+Geps+2.0*Heps2;
 671                 Vvdw6            = c6*VV;
 672                 fijD             = c6*FF;
 673                 nnn              = nnn+4;
 674                 Y                = VFtab[nnn];
 675                 F                = VFtab[nnn+1];
 676                 Geps             = eps*VFtab[nnn+2];
 677                 Heps2            = eps2*VFtab[nnn+3];
 678                 Fp               = F+Geps+Heps2;
 679                 VV               = Y+eps*Fp;
 680                 FF               = Fp+Geps+2.0*Heps2;
 681                 Vvdw12           = c12*VV;
 682                 fijR             = c12*FF;
 683                 Vvdwtot          = Vvdwtot+ Vvdw6 + Vvdw12;
 684                 fscal            = (vcoul)*rinvsq-((fijD+fijR)*tabscale)*rinv11;
 685                 fscal *= hybscal;
 686                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 687                 fscal=force_cap*fscal/fabs(fscal);
 688                 }
 689                 tx               = fscal*dx11;
 690                 ty               = fscal*dy11;
 691                 tz               = fscal*dz11;
 692                 fix1             = fix1 + tx;
 693                 fiy1             = fiy1 + ty;
 694                 fiz1             = fiz1 + tz;
 695                 fjx1             = faction[j3+0] - tx;
 696                 fjy1             = faction[j3+1] - ty;
 697                 fjz1             = faction[j3+2] - tz;
 698                 qq               = qqOH;
 699                 rinvsq           = rinv12*rinv12;
 700                 vcoul            = qq*rinv12;
 701                 vctot            = vctot+vcoul;
 702                 fscal            = (vcoul)*rinvsq;
 703                 fscal *= hybscal;
 704                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 705                 fscal=force_cap*fscal/fabs(fscal);
 706                 }
 707                 tx               = fscal*dx12;
 708                 ty               = fscal*dy12;
 709                 tz               = fscal*dz12;
 710                 fix1             = fix1 + tx;
 711                 fiy1             = fiy1 + ty;
 712                 fiz1             = fiz1 + tz;
 713                 fjx2             = faction[j3+3] - tx;
 714                 fjy2             = faction[j3+4] - ty;
 715                 fjz2             = faction[j3+5] - tz;
 716                 qq               = qqOH;
 717                 rinvsq           = rinv13*rinv13;
 718                 vcoul            = qq*rinv13;
 719                 vctot            = vctot+vcoul;
 720                 fscal            = (vcoul)*rinvsq;
 721                 fscal *= hybscal;
 722                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 723                 fscal=force_cap*fscal/fabs(fscal);
 724                 }
 725                 tx               = fscal*dx13;
 726                 ty               = fscal*dy13;
 727                 tz               = fscal*dz13;
 728                 fix1             = fix1 + tx;
 729                 fiy1             = fiy1 + ty;
 730                 fiz1             = fiz1 + tz;
 731                 fjx3             = faction[j3+6] - tx;
 732                 fjy3             = faction[j3+7] - ty;
 733                 fjz3             = faction[j3+8] - tz;
 734                 qq               = qqOH;
 735                 rinvsq           = rinv21*rinv21;
 736                 vcoul            = qq*rinv21;
 737                 vctot            = vctot+vcoul;
 738                 fscal            = (vcoul)*rinvsq;
 739                 fscal *= hybscal;
 740                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 741                 fscal=force_cap*fscal/fabs(fscal);
 742                 }
 743                 tx               = fscal*dx21;
 744                 ty               = fscal*dy21;
 745                 tz               = fscal*dz21;
 746                 fix2             = fix2 + tx;
 747                 fiy2             = fiy2 + ty;
 748                 fiz2             = fiz2 + tz;
 749                 fjx1             = fjx1 - tx;
 750                 fjy1             = fjy1 - ty;
 751                 fjz1             = fjz1 - tz;
 752                 qq               = qqHH;
 753                 rinvsq           = rinv22*rinv22;
 754                 vcoul            = qq*rinv22;
 755                 vctot            = vctot+vcoul;
 756                 fscal            = (vcoul)*rinvsq;
 757                 fscal *= hybscal;
 758                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 759                 fscal=force_cap*fscal/fabs(fscal);
 760                 }
 761                 tx               = fscal*dx22;
 762                 ty               = fscal*dy22;
 763                 tz               = fscal*dz22;
 764                 fix2             = fix2 + tx;
 765                 fiy2             = fiy2 + ty;
 766                 fiz2             = fiz2 + tz;
 767                 fjx2             = fjx2 - tx;
 768                 fjy2             = fjy2 - ty;
 769                 fjz2             = fjz2 - tz;
 770                 qq               = qqHH;
 771                 rinvsq           = rinv23*rinv23;
 772                 vcoul            = qq*rinv23;
 773                 vctot            = vctot+vcoul;
 774                 fscal            = (vcoul)*rinvsq;
 775                 fscal *= hybscal;
 776                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 777                 fscal=force_cap*fscal/fabs(fscal);
 778                 }
 779                 tx               = fscal*dx23;
 780                 ty               = fscal*dy23;
 781                 tz               = fscal*dz23;
 782                 fix2             = fix2 + tx;
 783                 fiy2             = fiy2 + ty;
 784                 fiz2             = fiz2 + tz;
 785                 fjx3             = fjx3 - tx;
 786                 fjy3             = fjy3 - ty;
 787                 fjz3             = fjz3 - tz;
 788                 qq               = qqOH;
 789                 rinvsq           = rinv31*rinv31;
 790                 vcoul            = qq*rinv31;
 791                 vctot            = vctot+vcoul;
 792                 fscal            = (vcoul)*rinvsq;
 793                 fscal *= hybscal;
 794                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 795                 fscal=force_cap*fscal/fabs(fscal);
 796                 }
 797                 tx               = fscal*dx31;
 798                 ty               = fscal*dy31;
 799                 tz               = fscal*dz31;
 800                 fix3             = fix3 + tx;
 801                 fiy3             = fiy3 + ty;
 802                 fiz3             = fiz3 + tz;
 803                 faction[j3+0]    = fjx1 - tx;
 804                 faction[j3+1]    = fjy1 - ty;
 805                 faction[j3+2]    = fjz1 - tz;
 806                 qq               = qqHH;
 807                 rinvsq           = rinv32*rinv32;
 808                 vcoul            = qq*rinv32;
 809                 vctot            = vctot+vcoul;
 810                 fscal            = (vcoul)*rinvsq;
 811                 fscal *= hybscal;
 812                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 813                 fscal=force_cap*fscal/fabs(fscal);
 814                 }
 815                 tx               = fscal*dx32;
 816                 ty               = fscal*dy32;
 817                 tz               = fscal*dz32;
 818                 fix3             = fix3 + tx;
 819                 fiy3             = fiy3 + ty;
 820                 fiz3             = fiz3 + tz;
 821                 faction[j3+3]    = fjx2 - tx;
 822                 faction[j3+4]    = fjy2 - ty;
 823                 faction[j3+5]    = fjz2 - tz;
 824                 qq               = qqHH;
 825                 rinvsq           = rinv33*rinv33;
 826                 vcoul            = qq*rinv33;
 827                 vctot            = vctot+vcoul;
 828                 fscal            = (vcoul)*rinvsq;
 829                 fscal *= hybscal;
 830                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 831                 fscal=force_cap*fscal/fabs(fscal);
 832                 }
 833                 tx               = fscal*dx33;
 834                 ty               = fscal*dy33;
 835                 tz               = fscal*dz33;
 836                 fix3             = fix3 + tx;
 837                 fiy3             = fiy3 + ty;
 838                 fiz3             = fiz3 + tz;
 839                 faction[j3+6]    = fjx3 - tx;
 840                 faction[j3+7]    = fjy3 - ty;
 841                 faction[j3+8]    = fjz3 - tz;
 842             }
 843
 844             faction[ii3+0]   = faction[ii3+0] + fix1;
 845             faction[ii3+1]   = faction[ii3+1] + fiy1;
 846             faction[ii3+2]   = faction[ii3+2] + fiz1;
 847             faction[ii3+3]   = faction[ii3+3] + fix2;
 848             faction[ii3+4]   = faction[ii3+4] + fiy2;
 849             faction[ii3+5]   = faction[ii3+5] + fiz2;
 850             faction[ii3+6]   = faction[ii3+6] + fix3;
 851             faction[ii3+7]   = faction[ii3+7] + fiy3;
 852             faction[ii3+8]   = faction[ii3+8] + fiz3;
 853             fshift[is3]      = fshift[is3]+fix1+fix2+fix3;
 854             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3;
 855             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3;
 856             ggid             = gid[n];
 857             Vc[ggid]         = Vc[ggid] + vctot;
 858             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 859             ninner           = ninner + nj1 - nj0;
 860         }
 861
 862         nouter           = nouter + nn1 - nn0;
 863     }
 864     while (nn1<nri);
 865
 866     *outeriter       = nouter;
 867     *inneriter       = ninner;
 868 }
 869
 870