src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel212_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_kernel212_adress.h"
  28
  29
  30
  31 /*
  32  * Gromacs nonbonded kernel nb_kernel212_adress_cg
  33  * Coulomb interaction:     Reaction field
  34  * VdW interaction:         Lennard-Jones
  35  * water optimization:      pairs of SPC/TIP3P interactions
  36  * Calculate forces:        yes
  37  */
  38 void nb_kernel212_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         rinvsix;
  82     real         Vvdw6,Vvdwtot;
  83     real         Vvdw12;
  84     real         krsq;
  85     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
  86     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
  87     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
  88     real         jx1,jy1,jz1,fjx1,fjy1,fjz1;
  89     real         jx2,jy2,jz2,fjx2,fjy2,fjz2;
  90     real         jx3,jy3,jz3,fjx3,fjy3,fjz3;
  91     real         dx11,dy11,dz11,rsq11,rinv11;
  92     real         dx12,dy12,dz12,rsq12,rinv12;
  93     real         dx13,dy13,dz13,rsq13,rinv13;
  94     real         dx21,dy21,dz21,rsq21,rinv21;
  95     real         dx22,dy22,dz22,rsq22,rinv22;
  96     real         dx23,dy23,dz23,rsq23,rinv23;
  97     real         dx31,dy31,dz31,rsq31,rinv31;
  98     real         dx32,dy32,dz32,rsq32,rinv32;
  99     real         dx33,dy33,dz33,rsq33,rinv33;
 100     real         qO,qH,qqOO,qqOH,qqHH;
 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     qO               = charge[ii];
 114     qH               = charge[ii+1];
 115     qqOO             = facel*qO*qO;
 116     qqOH             = facel*qO*qH;
 117     qqHH             = facel*qH*qH;
 118     tj               = 2*(ntype+1)*type[ii];
 119     c6               = vdwparam[tj];
 120     c12              = vdwparam[tj+1];
 121
 122     nouter           = 0;
 123     ninner           = 0;
 124
 125     do
 126     {
 127         #ifdef GMX_THREAD_SHM_FDECOMP
 128         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 129         nn0              = *count;
 130         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 131         *count           = nn1;
 132         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 133         if(nn1>nri) nn1=nri;
 134         #else
 135         nn0 = 0;
 136         nn1 = nri;
 137         #endif
 138
 139         for(n=nn0; (n<nn1); n++)
 140         {
 141             is3              = 3*shift[n];
 142             shX              = shiftvec[is3];
 143             shY              = shiftvec[is3+1];
 144             shZ              = shiftvec[is3+2];
 145             nj0              = jindex[n];
 146             nj1              = jindex[n+1];
 147             ii               = iinr[n];
 148             ii3              = 3*ii;
 149             ix1              = shX + pos[ii3+0];
 150             iy1              = shY + pos[ii3+1];
 151             iz1              = shZ + pos[ii3+2];
 152             ix2              = shX + pos[ii3+3];
 153             iy2              = shY + pos[ii3+4];
 154             iz2              = shZ + pos[ii3+5];
 155             ix3              = shX + pos[ii3+6];
 156             iy3              = shY + pos[ii3+7];
 157             iz3              = shZ + pos[ii3+8];
 158             weight_cg1       = wf[ii];
 159             vctot            = 0;
 160             Vvdwtot          = 0;
 161             fix1             = 0;
 162             fiy1             = 0;
 163             fiz1             = 0;
 164             fix2             = 0;
 165             fiy2             = 0;
 166             fiz2             = 0;
 167             fix3             = 0;
 168             fiy3             = 0;
 169             fiz3             = 0;
 170
 171             for(k=nj0; (k<nj1); k++)
 172             {
 173                 jnr              = jjnr[k];
 174                 weight_cg2       = wf[jnr];
 175                 weight_product   = weight_cg1*weight_cg2;
 176                 if (weight_product < ALMOST_ZERO) {
 177                        hybscal = 1.0;
 178                 }
 179                 else if (weight_product >= ALMOST_ONE)
 180                 {
 181                   /* force is zero, skip this molecule */
 182                        continue;
 183                 }
 184                 else
 185                 {
 186                    hybscal = 1.0 - weight_product;
 187                 }
 188                 j3               = 3*jnr;
 189                 jx1              = pos[j3+0];
 190                 jy1              = pos[j3+1];
 191                 jz1              = pos[j3+2];
 192                 jx2              = pos[j3+3];
 193                 jy2              = pos[j3+4];
 194                 jz2              = pos[j3+5];
 195                 jx3              = pos[j3+6];
 196                 jy3              = pos[j3+7];
 197                 jz3              = pos[j3+8];
 198                 dx11             = ix1 - jx1;
 199                 dy11             = iy1 - jy1;
 200                 dz11             = iz1 - jz1;
 201                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 202                 dx12             = ix1 - jx2;
 203                 dy12             = iy1 - jy2;
 204                 dz12             = iz1 - jz2;
 205                 rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 206                 dx13             = ix1 - jx3;
 207                 dy13             = iy1 - jy3;
 208                 dz13             = iz1 - jz3;
 209                 rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 210                 dx21             = ix2 - jx1;
 211                 dy21             = iy2 - jy1;
 212                 dz21             = iz2 - jz1;
 213                 rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 214                 dx22             = ix2 - jx2;
 215                 dy22             = iy2 - jy2;
 216                 dz22             = iz2 - jz2;
 217                 rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 218                 dx23             = ix2 - jx3;
 219                 dy23             = iy2 - jy3;
 220                 dz23             = iz2 - jz3;
 221                 rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 222                 dx31             = ix3 - jx1;
 223                 dy31             = iy3 - jy1;
 224                 dz31             = iz3 - jz1;
 225                 rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 226                 dx32             = ix3 - jx2;
 227                 dy32             = iy3 - jy2;
 228                 dz32             = iz3 - jz2;
 229                 rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 230                 dx33             = ix3 - jx3;
 231                 dy33             = iy3 - jy3;
 232                 dz33             = iz3 - jz3;
 233                 rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 234                 rinv11           = 1.0/sqrt(rsq11);
 235                 rinv12           = 1.0/sqrt(rsq12);
 236                 rinv13           = 1.0/sqrt(rsq13);
 237                 rinv21           = 1.0/sqrt(rsq21);
 238                 rinv22           = 1.0/sqrt(rsq22);
 239                 rinv23           = 1.0/sqrt(rsq23);
 240                 rinv31           = 1.0/sqrt(rsq31);
 241                 rinv32           = 1.0/sqrt(rsq32);
 242                 rinv33           = 1.0/sqrt(rsq33);
 243                 qq               = qqOO;
 244                 rinvsq           = rinv11*rinv11;
 245                 krsq             = krf*rsq11;
 246                 vcoul            = qq*(rinv11+krsq-crf);
 247                 vctot            = vctot+vcoul;
 248                 rinvsix          = rinvsq*rinvsq*rinvsq;
 249                 Vvdw6            = c6*rinvsix;
 250                 Vvdw12           = c12*rinvsix*rinvsix;
 251                 Vvdwtot          = Vvdwtot+Vvdw12-Vvdw6;
 252                 fscal            = (qq*(rinv11-2.0*krsq)+12.0*Vvdw12-6.0*Vvdw6)*rinvsq;
 253                 fscal *= hybscal;
 254                 tx               = fscal*dx11;
 255                 ty               = fscal*dy11;
 256                 tz               = fscal*dz11;
 257                 fix1             = fix1 + tx;
 258                 fiy1             = fiy1 + ty;
 259                 fiz1             = fiz1 + tz;
 260                 fjx1             = faction[j3+0] - tx;
 261                 fjy1             = faction[j3+1] - ty;
 262                 fjz1             = faction[j3+2] - tz;
 263                 qq               = qqOH;
 264                 rinvsq           = rinv12*rinv12;
 265                 krsq             = krf*rsq12;
 266                 vcoul            = qq*(rinv12+krsq-crf);
 267                 vctot            = vctot+vcoul;
 268                 fscal            = (qq*(rinv12-2.0*krsq))*rinvsq;
 269                 fscal *= hybscal;
 270                 tx               = fscal*dx12;
 271                 ty               = fscal*dy12;
 272                 tz               = fscal*dz12;
 273                 fix1             = fix1 + tx;
 274                 fiy1             = fiy1 + ty;
 275                 fiz1             = fiz1 + tz;
 276                 fjx2             = faction[j3+3] - tx;
 277                 fjy2             = faction[j3+4] - ty;
 278                 fjz2             = faction[j3+5] - tz;
 279                 qq               = qqOH;
 280                 rinvsq           = rinv13*rinv13;
 281                 krsq             = krf*rsq13;
 282                 vcoul            = qq*(rinv13+krsq-crf);
 283                 vctot            = vctot+vcoul;
 284                 fscal            = (qq*(rinv13-2.0*krsq))*rinvsq;
 285                 fscal *= hybscal;
 286                 tx               = fscal*dx13;
 287                 ty               = fscal*dy13;
 288                 tz               = fscal*dz13;
 289                 fix1             = fix1 + tx;
 290                 fiy1             = fiy1 + ty;
 291                 fiz1             = fiz1 + tz;
 292                 fjx3             = faction[j3+6] - tx;
 293                 fjy3             = faction[j3+7] - ty;
 294                 fjz3             = faction[j3+8] - tz;
 295                 qq               = qqOH;
 296                 rinvsq           = rinv21*rinv21;
 297                 krsq             = krf*rsq21;
 298                 vcoul            = qq*(rinv21+krsq-crf);
 299                 vctot            = vctot+vcoul;
 300                 fscal            = (qq*(rinv21-2.0*krsq))*rinvsq;
 301                 fscal *= hybscal;
 302                 tx               = fscal*dx21;
 303                 ty               = fscal*dy21;
 304                 tz               = fscal*dz21;
 305                 fix2             = fix2 + tx;
 306                 fiy2             = fiy2 + ty;
 307                 fiz2             = fiz2 + tz;
 308                 fjx1             = fjx1 - tx;
 309                 fjy1             = fjy1 - ty;
 310                 fjz1             = fjz1 - tz;
 311                 qq               = qqHH;
 312                 rinvsq           = rinv22*rinv22;
 313                 krsq             = krf*rsq22;
 314                 vcoul            = qq*(rinv22+krsq-crf);
 315                 vctot            = vctot+vcoul;
 316                 fscal            = (qq*(rinv22-2.0*krsq))*rinvsq;
 317                 fscal *= hybscal;
 318                 tx               = fscal*dx22;
 319                 ty               = fscal*dy22;
 320                 tz               = fscal*dz22;
 321                 fix2             = fix2 + tx;
 322                 fiy2             = fiy2 + ty;
 323                 fiz2             = fiz2 + tz;
 324                 fjx2             = fjx2 - tx;
 325                 fjy2             = fjy2 - ty;
 326                 fjz2             = fjz2 - tz;
 327                 qq               = qqHH;
 328                 rinvsq           = rinv23*rinv23;
 329                 krsq             = krf*rsq23;
 330                 vcoul            = qq*(rinv23+krsq-crf);
 331                 vctot            = vctot+vcoul;
 332                 fscal            = (qq*(rinv23-2.0*krsq))*rinvsq;
 333                 fscal *= hybscal;
 334                 tx               = fscal*dx23;
 335                 ty               = fscal*dy23;
 336                 tz               = fscal*dz23;
 337                 fix2             = fix2 + tx;
 338                 fiy2             = fiy2 + ty;
 339                 fiz2             = fiz2 + tz;
 340                 fjx3             = fjx3 - tx;
 341                 fjy3             = fjy3 - ty;
 342                 fjz3             = fjz3 - tz;
 343                 qq               = qqOH;
 344                 rinvsq           = rinv31*rinv31;
 345                 krsq             = krf*rsq31;
 346                 vcoul            = qq*(rinv31+krsq-crf);
 347                 vctot            = vctot+vcoul;
 348                 fscal            = (qq*(rinv31-2.0*krsq))*rinvsq;
 349                 fscal *= hybscal;
 350                 tx               = fscal*dx31;
 351                 ty               = fscal*dy31;
 352                 tz               = fscal*dz31;
 353                 fix3             = fix3 + tx;
 354                 fiy3             = fiy3 + ty;
 355                 fiz3             = fiz3 + tz;
 356                 faction[j3+0]    = fjx1 - tx;
 357                 faction[j3+1]    = fjy1 - ty;
 358                 faction[j3+2]    = fjz1 - tz;
 359                 qq               = qqHH;
 360                 rinvsq           = rinv32*rinv32;
 361                 krsq             = krf*rsq32;
 362                 vcoul            = qq*(rinv32+krsq-crf);
 363                 vctot            = vctot+vcoul;
 364                 fscal            = (qq*(rinv32-2.0*krsq))*rinvsq;
 365                 fscal *= hybscal;
 366                 tx               = fscal*dx32;
 367                 ty               = fscal*dy32;
 368                 tz               = fscal*dz32;
 369                 fix3             = fix3 + tx;
 370                 fiy3             = fiy3 + ty;
 371                 fiz3             = fiz3 + tz;
 372                 faction[j3+3]    = fjx2 - tx;
 373                 faction[j3+4]    = fjy2 - ty;
 374                 faction[j3+5]    = fjz2 - tz;
 375                 qq               = qqHH;
 376                 rinvsq           = rinv33*rinv33;
 377                 krsq             = krf*rsq33;
 378                 vcoul            = qq*(rinv33+krsq-crf);
 379                 vctot            = vctot+vcoul;
 380                 fscal            = (qq*(rinv33-2.0*krsq))*rinvsq;
 381                 fscal *= hybscal;
 382                 tx               = fscal*dx33;
 383                 ty               = fscal*dy33;
 384                 tz               = fscal*dz33;
 385                 fix3             = fix3 + tx;
 386                 fiy3             = fiy3 + ty;
 387                 fiz3             = fiz3 + tz;
 388                 faction[j3+6]    = fjx3 - tx;
 389                 faction[j3+7]    = fjy3 - ty;
 390                 faction[j3+8]    = fjz3 - tz;
 391             }
 392
 393             faction[ii3+0]   = faction[ii3+0] + fix1;
 394             faction[ii3+1]   = faction[ii3+1] + fiy1;
 395             faction[ii3+2]   = faction[ii3+2] + fiz1;
 396             faction[ii3+3]   = faction[ii3+3] + fix2;
 397             faction[ii3+4]   = faction[ii3+4] + fiy2;
 398             faction[ii3+5]   = faction[ii3+5] + fiz2;
 399             faction[ii3+6]   = faction[ii3+6] + fix3;
 400             faction[ii3+7]   = faction[ii3+7] + fiy3;
 401             faction[ii3+8]   = faction[ii3+8] + fiz3;
 402             fshift[is3]      = fshift[is3]+fix1+fix2+fix3;
 403             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3;
 404             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3;
 405             ggid             = gid[n];
 406             Vc[ggid]         = Vc[ggid] + vctot;
 407             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 408             ninner           = ninner + nj1 - nj0;
 409         }
 410
 411         nouter           = nouter + nn1 - nn0;
 412     }
 413     while (nn1<nri);
 414
 415     *outeriter       = nouter;
 416     *inneriter       = ninner;
 417 }
 418
 419
 420
 421
 422
 423 /*
 424  * Gromacs nonbonded kernel nb_kernel212_adress_ex
 425  * Coulomb interaction:     Reaction field
 426  * VdW interaction:         Lennard-Jones
 427  * water optimization:      pairs of SPC/TIP3P interactions
 428  * Calculate forces:        yes
 429  */
 430 void nb_kernel212_adress_ex(
 431                     int *           p_nri,
 432                     int *           iinr,
 433                     int *           jindex,
 434                     int *           jjnr,
 435                     int *           shift,
 436                     real *         shiftvec,
 437                     real *         fshift,
 438                     int *           gid,
 439                     real *         pos,
 440                     real *         faction,
 441                     real *         charge,
 442                     real *         p_facel,
 443                     real *         p_krf,
 444                     real *         p_crf,
 445                     real *         Vc,
 446                     int *           type,
 447                     int *           p_ntype,
 448                     real *         vdwparam,
 449                     real *         Vvdw,
 450                     real *         p_tabscale,
 451                     real *         VFtab,
 452                     real *         invsqrta,
 453                     real *         dvda,
 454                     real *         p_gbtabscale,
 455                     real *         GBtab,
 456                     int *           p_nthreads,
 457                     int *           count,
 458                     void *          mtx,
 459                     int *           outeriter,
 460                     int *           inneriter,
 461                     real           force_cap,
 462                     real *         wf)
 463 {
 464     int           nri,ntype,nthreads;
 465     real         facel,krf,crf,tabscale,gbtabscale;
 466     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
 467     int           nn0,nn1,nouter,ninner;
 468     real         shX,shY,shZ;
 469     real         fscal,tx,ty,tz;
 470     real         rinvsq;
 471     real         qq,vcoul,vctot;
 472     int           tj;
 473     real         rinvsix;
 474     real         Vvdw6,Vvdwtot;
 475     real         Vvdw12;
 476     real         krsq;
 477     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
 478     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
 479     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
 480     real         jx1,jy1,jz1,fjx1,fjy1,fjz1;
 481     real         jx2,jy2,jz2,fjx2,fjy2,fjz2;
 482     real         jx3,jy3,jz3,fjx3,fjy3,fjz3;
 483     real         dx11,dy11,dz11,rsq11,rinv11;
 484     real         dx12,dy12,dz12,rsq12,rinv12;
 485     real         dx13,dy13,dz13,rsq13,rinv13;
 486     real         dx21,dy21,dz21,rsq21,rinv21;
 487     real         dx22,dy22,dz22,rsq22,rinv22;
 488     real         dx23,dy23,dz23,rsq23,rinv23;
 489     real         dx31,dy31,dz31,rsq31,rinv31;
 490     real         dx32,dy32,dz32,rsq32,rinv32;
 491     real         dx33,dy33,dz33,rsq33,rinv33;
 492     real         qO,qH,qqOO,qqOH,qqHH;
 493     real         c6,c12;
 494     real         weight_cg1, weight_cg2, weight_product;
 495     real         hybscal;
 496
 497     nri              = *p_nri;
 498     ntype            = *p_ntype;
 499     nthreads         = *p_nthreads;
 500     facel            = *p_facel;
 501     krf              = *p_krf;
 502     crf              = *p_crf;
 503     tabscale         = *p_tabscale;
 504     ii               = iinr[0];
 505     qO               = charge[ii];
 506     qH               = charge[ii+1];
 507     qqOO             = facel*qO*qO;
 508     qqOH             = facel*qO*qH;
 509     qqHH             = facel*qH*qH;
 510     tj               = 2*(ntype+1)*type[ii];
 511     c6               = vdwparam[tj];
 512     c12              = vdwparam[tj+1];
 513
 514     nouter           = 0;
 515     ninner           = 0;
 516
 517     do
 518     {
 519         #ifdef GMX_THREAD_SHM_FDECOMP
 520         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 521         nn0              = *count;
 522         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 523         *count           = nn1;
 524         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 525         if(nn1>nri) nn1=nri;
 526         #else
 527         nn0 = 0;
 528         nn1 = nri;
 529         #endif
 530
 531         for(n=nn0; (n<nn1); n++)
 532         {
 533             is3              = 3*shift[n];
 534             shX              = shiftvec[is3];
 535             shY              = shiftvec[is3+1];
 536             shZ              = shiftvec[is3+2];
 537             nj0              = jindex[n];
 538             nj1              = jindex[n+1];
 539             ii               = iinr[n];
 540             ii3              = 3*ii;
 541             ix1              = shX + pos[ii3+0];
 542             iy1              = shY + pos[ii3+1];
 543             iz1              = shZ + pos[ii3+2];
 544             ix2              = shX + pos[ii3+3];
 545             iy2              = shY + pos[ii3+4];
 546             iz2              = shZ + pos[ii3+5];
 547             ix3              = shX + pos[ii3+6];
 548             iy3              = shY + pos[ii3+7];
 549             iz3              = shZ + pos[ii3+8];
 550             weight_cg1       = wf[ii];
 551             vctot            = 0;
 552             Vvdwtot          = 0;
 553             fix1             = 0;
 554             fiy1             = 0;
 555             fiz1             = 0;
 556             fix2             = 0;
 557             fiy2             = 0;
 558             fiz2             = 0;
 559             fix3             = 0;
 560             fiy3             = 0;
 561             fiz3             = 0;
 562
 563             for(k=nj0; (k<nj1); k++)
 564             {
 565                 jnr              = jjnr[k];
 566                 weight_cg2       = wf[jnr];
 567                 weight_product   = weight_cg1*weight_cg2;
 568                 if (weight_product < ALMOST_ZERO) {
 569                 /* force is zero, skip this molecule */
 570                  continue;
 571                 }
 572                 else if (weight_product >= ALMOST_ONE)
 573                 {
 574                        hybscal = 1.0;
 575                 }
 576                 else
 577                 {
 578                    hybscal = weight_product;
 579                 }
 580                 j3               = 3*jnr;
 581                 jx1              = pos[j3+0];
 582                 jy1              = pos[j3+1];
 583                 jz1              = pos[j3+2];
 584                 jx2              = pos[j3+3];
 585                 jy2              = pos[j3+4];
 586                 jz2              = pos[j3+5];
 587                 jx3              = pos[j3+6];
 588                 jy3              = pos[j3+7];
 589                 jz3              = pos[j3+8];
 590                 dx11             = ix1 - jx1;
 591                 dy11             = iy1 - jy1;
 592                 dz11             = iz1 - jz1;
 593                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 594                 dx12             = ix1 - jx2;
 595                 dy12             = iy1 - jy2;
 596                 dz12             = iz1 - jz2;
 597                 rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 598                 dx13             = ix1 - jx3;
 599                 dy13             = iy1 - jy3;
 600                 dz13             = iz1 - jz3;
 601                 rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 602                 dx21             = ix2 - jx1;
 603                 dy21             = iy2 - jy1;
 604                 dz21             = iz2 - jz1;
 605                 rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 606                 dx22             = ix2 - jx2;
 607                 dy22             = iy2 - jy2;
 608                 dz22             = iz2 - jz2;
 609                 rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 610                 dx23             = ix2 - jx3;
 611                 dy23             = iy2 - jy3;
 612                 dz23             = iz2 - jz3;
 613                 rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 614                 dx31             = ix3 - jx1;
 615                 dy31             = iy3 - jy1;
 616                 dz31             = iz3 - jz1;
 617                 rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 618                 dx32             = ix3 - jx2;
 619                 dy32             = iy3 - jy2;
 620                 dz32             = iz3 - jz2;
 621                 rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 622                 dx33             = ix3 - jx3;
 623                 dy33             = iy3 - jy3;
 624                 dz33             = iz3 - jz3;
 625                 rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 626                 rinv11           = 1.0/sqrt(rsq11);
 627                 rinv12           = 1.0/sqrt(rsq12);
 628                 rinv13           = 1.0/sqrt(rsq13);
 629                 rinv21           = 1.0/sqrt(rsq21);
 630                 rinv22           = 1.0/sqrt(rsq22);
 631                 rinv23           = 1.0/sqrt(rsq23);
 632                 rinv31           = 1.0/sqrt(rsq31);
 633                 rinv32           = 1.0/sqrt(rsq32);
 634                 rinv33           = 1.0/sqrt(rsq33);
 635                 qq               = qqOO;
 636                 rinvsq           = rinv11*rinv11;
 637                 krsq             = krf*rsq11;
 638                 vcoul            = qq*(rinv11+krsq-crf);
 639                 vctot            = vctot+vcoul;
 640                 rinvsix          = rinvsq*rinvsq*rinvsq;
 641                 Vvdw6            = c6*rinvsix;
 642                 Vvdw12           = c12*rinvsix*rinvsix;
 643                 Vvdwtot          = Vvdwtot+Vvdw12-Vvdw6;
 644                 fscal            = (qq*(rinv11-2.0*krsq)+12.0*Vvdw12-6.0*Vvdw6)*rinvsq;
 645                 fscal *= hybscal;
 646                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 647                 fscal=force_cap*fscal/fabs(fscal);
 648                 }
 649                 tx               = fscal*dx11;
 650                 ty               = fscal*dy11;
 651                 tz               = fscal*dz11;
 652                 fix1             = fix1 + tx;
 653                 fiy1             = fiy1 + ty;
 654                 fiz1             = fiz1 + tz;
 655                 fjx1             = faction[j3+0] - tx;
 656                 fjy1             = faction[j3+1] - ty;
 657                 fjz1             = faction[j3+2] - tz;
 658                 qq               = qqOH;
 659                 rinvsq           = rinv12*rinv12;
 660                 krsq             = krf*rsq12;
 661                 vcoul            = qq*(rinv12+krsq-crf);
 662                 vctot            = vctot+vcoul;
 663                 fscal            = (qq*(rinv12-2.0*krsq))*rinvsq;
 664                 fscal *= hybscal;
 665                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 666                 fscal=force_cap*fscal/fabs(fscal);
 667                 }
 668                 tx               = fscal*dx12;
 669                 ty               = fscal*dy12;
 670                 tz               = fscal*dz12;
 671                 fix1             = fix1 + tx;
 672                 fiy1             = fiy1 + ty;
 673                 fiz1             = fiz1 + tz;
 674                 fjx2             = faction[j3+3] - tx;
 675                 fjy2             = faction[j3+4] - ty;
 676                 fjz2             = faction[j3+5] - tz;
 677                 qq               = qqOH;
 678                 rinvsq           = rinv13*rinv13;
 679                 krsq             = krf*rsq13;
 680                 vcoul            = qq*(rinv13+krsq-crf);
 681                 vctot            = vctot+vcoul;
 682                 fscal            = (qq*(rinv13-2.0*krsq))*rinvsq;
 683                 fscal *= hybscal;
 684                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 685                 fscal=force_cap*fscal/fabs(fscal);
 686                 }
 687                 tx               = fscal*dx13;
 688                 ty               = fscal*dy13;
 689                 tz               = fscal*dz13;
 690                 fix1             = fix1 + tx;
 691                 fiy1             = fiy1 + ty;
 692                 fiz1             = fiz1 + tz;
 693                 fjx3             = faction[j3+6] - tx;
 694                 fjy3             = faction[j3+7] - ty;
 695                 fjz3             = faction[j3+8] - tz;
 696                 qq               = qqOH;
 697                 rinvsq           = rinv21*rinv21;
 698                 krsq             = krf*rsq21;
 699                 vcoul            = qq*(rinv21+krsq-crf);
 700                 vctot            = vctot+vcoul;
 701                 fscal            = (qq*(rinv21-2.0*krsq))*rinvsq;
 702                 fscal *= hybscal;
 703                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 704                 fscal=force_cap*fscal/fabs(fscal);
 705                 }
 706                 tx               = fscal*dx21;
 707                 ty               = fscal*dy21;
 708                 tz               = fscal*dz21;
 709                 fix2             = fix2 + tx;
 710                 fiy2             = fiy2 + ty;
 711                 fiz2             = fiz2 + tz;
 712                 fjx1             = fjx1 - tx;
 713                 fjy1             = fjy1 - ty;
 714                 fjz1             = fjz1 - tz;
 715                 qq               = qqHH;
 716                 rinvsq           = rinv22*rinv22;
 717                 krsq             = krf*rsq22;
 718                 vcoul            = qq*(rinv22+krsq-crf);
 719                 vctot            = vctot+vcoul;
 720                 fscal            = (qq*(rinv22-2.0*krsq))*rinvsq;
 721                 fscal *= hybscal;
 722                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 723                 fscal=force_cap*fscal/fabs(fscal);
 724                 }
 725                 tx               = fscal*dx22;
 726                 ty               = fscal*dy22;
 727                 tz               = fscal*dz22;
 728                 fix2             = fix2 + tx;
 729                 fiy2             = fiy2 + ty;
 730                 fiz2             = fiz2 + tz;
 731                 fjx2             = fjx2 - tx;
 732                 fjy2             = fjy2 - ty;
 733                 fjz2             = fjz2 - tz;
 734                 qq               = qqHH;
 735                 rinvsq           = rinv23*rinv23;
 736                 krsq             = krf*rsq23;
 737                 vcoul            = qq*(rinv23+krsq-crf);
 738                 vctot            = vctot+vcoul;
 739                 fscal            = (qq*(rinv23-2.0*krsq))*rinvsq;
 740                 fscal *= hybscal;
 741                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 742                 fscal=force_cap*fscal/fabs(fscal);
 743                 }
 744                 tx               = fscal*dx23;
 745                 ty               = fscal*dy23;
 746                 tz               = fscal*dz23;
 747                 fix2             = fix2 + tx;
 748                 fiy2             = fiy2 + ty;
 749                 fiz2             = fiz2 + tz;
 750                 fjx3             = fjx3 - tx;
 751                 fjy3             = fjy3 - ty;
 752                 fjz3             = fjz3 - tz;
 753                 qq               = qqOH;
 754                 rinvsq           = rinv31*rinv31;
 755                 krsq             = krf*rsq31;
 756                 vcoul            = qq*(rinv31+krsq-crf);
 757                 vctot            = vctot+vcoul;
 758                 fscal            = (qq*(rinv31-2.0*krsq))*rinvsq;
 759                 fscal *= hybscal;
 760                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 761                 fscal=force_cap*fscal/fabs(fscal);
 762                 }
 763                 tx               = fscal*dx31;
 764                 ty               = fscal*dy31;
 765                 tz               = fscal*dz31;
 766                 fix3             = fix3 + tx;
 767                 fiy3             = fiy3 + ty;
 768                 fiz3             = fiz3 + tz;
 769                 faction[j3+0]    = fjx1 - tx;
 770                 faction[j3+1]    = fjy1 - ty;
 771                 faction[j3+2]    = fjz1 - tz;
 772                 qq               = qqHH;
 773                 rinvsq           = rinv32*rinv32;
 774                 krsq             = krf*rsq32;
 775                 vcoul            = qq*(rinv32+krsq-crf);
 776                 vctot            = vctot+vcoul;
 777                 fscal            = (qq*(rinv32-2.0*krsq))*rinvsq;
 778                 fscal *= hybscal;
 779                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 780                 fscal=force_cap*fscal/fabs(fscal);
 781                 }
 782                 tx               = fscal*dx32;
 783                 ty               = fscal*dy32;
 784                 tz               = fscal*dz32;
 785                 fix3             = fix3 + tx;
 786                 fiy3             = fiy3 + ty;
 787                 fiz3             = fiz3 + tz;
 788                 faction[j3+3]    = fjx2 - tx;
 789                 faction[j3+4]    = fjy2 - ty;
 790                 faction[j3+5]    = fjz2 - tz;
 791                 qq               = qqHH;
 792                 rinvsq           = rinv33*rinv33;
 793                 krsq             = krf*rsq33;
 794                 vcoul            = qq*(rinv33+krsq-crf);
 795                 vctot            = vctot+vcoul;
 796                 fscal            = (qq*(rinv33-2.0*krsq))*rinvsq;
 797                 fscal *= hybscal;
 798                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 799                 fscal=force_cap*fscal/fabs(fscal);
 800                 }
 801                 tx               = fscal*dx33;
 802                 ty               = fscal*dy33;
 803                 tz               = fscal*dz33;
 804                 fix3             = fix3 + tx;
 805                 fiy3             = fiy3 + ty;
 806                 fiz3             = fiz3 + tz;
 807                 faction[j3+6]    = fjx3 - tx;
 808                 faction[j3+7]    = fjy3 - ty;
 809                 faction[j3+8]    = fjz3 - tz;
 810             }
 811
 812             faction[ii3+0]   = faction[ii3+0] + fix1;
 813             faction[ii3+1]   = faction[ii3+1] + fiy1;
 814             faction[ii3+2]   = faction[ii3+2] + fiz1;
 815             faction[ii3+3]   = faction[ii3+3] + fix2;
 816             faction[ii3+4]   = faction[ii3+4] + fiy2;
 817             faction[ii3+5]   = faction[ii3+5] + fiz2;
 818             faction[ii3+6]   = faction[ii3+6] + fix3;
 819             faction[ii3+7]   = faction[ii3+7] + fiy3;
 820             faction[ii3+8]   = faction[ii3+8] + fiz3;
 821             fshift[is3]      = fshift[is3]+fix1+fix2+fix3;
 822             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3;
 823             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3;
 824             ggid             = gid[n];
 825             Vc[ggid]         = Vc[ggid] + vctot;
 826             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 827             ninner           = ninner + nj1 - nj0;
 828         }
 829
 830         nouter           = nouter + nn1 - nn0;
 831     }
 832     while (nn1<nri);
 833
 834     *outeriter       = nouter;
 835     *inneriter       = ninner;
 836 }
 837
 838