src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel234_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_kernel234_adress.h"
  28
  29
  30
  31 /*
  32  * Gromacs nonbonded kernel nb_kernel234_adress_cg
  33  * Coulomb interaction:     Reaction field
  34  * VdW interaction:         Tabulated
  35  * water optimization:      pairs of TIP4P interactions
  36  * Calculate forces:        yes
  37  */
  38 void nb_kernel234_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         krsq;
  89     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
  90     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
  91     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
  92     real         ix4,iy4,iz4,fix4,fiy4,fiz4;
  93     real         jx1,jy1,jz1;
  94     real         jx2,jy2,jz2,fjx2,fjy2,fjz2;
  95     real         jx3,jy3,jz3,fjx3,fjy3,fjz3;
  96     real         jx4,jy4,jz4,fjx4,fjy4,fjz4;
  97     real         dx11,dy11,dz11,rsq11,rinv11;
  98     real         dx22,dy22,dz22,rsq22,rinv22;
  99     real         dx23,dy23,dz23,rsq23,rinv23;
 100     real         dx24,dy24,dz24,rsq24,rinv24;
 101     real         dx32,dy32,dz32,rsq32,rinv32;
 102     real         dx33,dy33,dz33,rsq33,rinv33;
 103     real         dx34,dy34,dz34,rsq34,rinv34;
 104     real         dx42,dy42,dz42,rsq42,rinv42;
 105     real         dx43,dy43,dz43,rsq43,rinv43;
 106     real         dx44,dy44,dz44,rsq44,rinv44;
 107     real         qH,qM,qqMM,qqMH,qqHH;
 108     real         c6,c12;
 109     real         weight_cg1, weight_cg2, weight_product;
 110     real         hybscal;
 111
 112     nri              = *p_nri;
 113     ntype            = *p_ntype;
 114     nthreads         = *p_nthreads;
 115     facel            = *p_facel;
 116     krf              = *p_krf;
 117     crf              = *p_crf;
 118     tabscale         = *p_tabscale;
 119     ii               = iinr[0];
 120     qH               = charge[ii+1];
 121     qM               = charge[ii+3];
 122     qqMM             = facel*qM*qM;
 123     qqMH             = facel*qM*qH;
 124     qqHH             = facel*qH*qH;
 125     tj               = 2*(ntype+1)*type[ii];
 126     c6               = vdwparam[tj];
 127     c12              = vdwparam[tj+1];
 128
 129     nouter           = 0;
 130     ninner           = 0;
 131
 132     do
 133     {
 134         #ifdef GMX_THREAD_SHM_FDECOMP
 135         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 136         nn0              = *count;
 137         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 138         *count           = nn1;
 139         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 140         if(nn1>nri) nn1=nri;
 141         #else
 142         nn0 = 0;
 143         nn1 = nri;
 144         #endif
 145
 146         for(n=nn0; (n<nn1); n++)
 147         {
 148             is3              = 3*shift[n];
 149             shX              = shiftvec[is3];
 150             shY              = shiftvec[is3+1];
 151             shZ              = shiftvec[is3+2];
 152             nj0              = jindex[n];
 153             nj1              = jindex[n+1];
 154             ii               = iinr[n];
 155             ii3              = 3*ii;
 156             ix1              = shX + pos[ii3+0];
 157             iy1              = shY + pos[ii3+1];
 158             iz1              = shZ + pos[ii3+2];
 159             ix2              = shX + pos[ii3+3];
 160             iy2              = shY + pos[ii3+4];
 161             iz2              = shZ + pos[ii3+5];
 162             ix3              = shX + pos[ii3+6];
 163             iy3              = shY + pos[ii3+7];
 164             iz3              = shZ + pos[ii3+8];
 165             ix4              = shX + pos[ii3+9];
 166             iy4              = shY + pos[ii3+10];
 167             iz4              = shZ + pos[ii3+11];
 168             weight_cg1       = wf[ii];
 169             vctot            = 0;
 170             Vvdwtot          = 0;
 171             fix1             = 0;
 172             fiy1             = 0;
 173             fiz1             = 0;
 174             fix2             = 0;
 175             fiy2             = 0;
 176             fiz2             = 0;
 177             fix3             = 0;
 178             fiy3             = 0;
 179             fiz3             = 0;
 180             fix4             = 0;
 181             fiy4             = 0;
 182             fiz4             = 0;
 183
 184             for(k=nj0; (k<nj1); k++)
 185             {
 186                 jnr              = jjnr[k];
 187                 weight_cg2       = wf[jnr];
 188                 weight_product   = weight_cg1*weight_cg2;
 189                 if (weight_product < ALMOST_ZERO) {
 190                        hybscal = 1.0;
 191                 }
 192                 else if (weight_product >= ALMOST_ONE)
 193                 {
 194                   /* force is zero, skip this molecule */
 195                        continue;
 196                 }
 197                 else
 198                 {
 199                    hybscal = 1.0 - weight_product;
 200                 }
 201                 j3               = 3*jnr;
 202                 jx1              = pos[j3+0];
 203                 jy1              = pos[j3+1];
 204                 jz1              = pos[j3+2];
 205                 jx2              = pos[j3+3];
 206                 jy2              = pos[j3+4];
 207                 jz2              = pos[j3+5];
 208                 jx3              = pos[j3+6];
 209                 jy3              = pos[j3+7];
 210                 jz3              = pos[j3+8];
 211                 jx4              = pos[j3+9];
 212                 jy4              = pos[j3+10];
 213                 jz4              = pos[j3+11];
 214                 dx11             = ix1 - jx1;
 215                 dy11             = iy1 - jy1;
 216                 dz11             = iz1 - jz1;
 217                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 218                 dx22             = ix2 - jx2;
 219                 dy22             = iy2 - jy2;
 220                 dz22             = iz2 - jz2;
 221                 rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 222                 dx23             = ix2 - jx3;
 223                 dy23             = iy2 - jy3;
 224                 dz23             = iz2 - jz3;
 225                 rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 226                 dx24             = ix2 - jx4;
 227                 dy24             = iy2 - jy4;
 228                 dz24             = iz2 - jz4;
 229                 rsq24            = dx24*dx24+dy24*dy24+dz24*dz24;
 230                 dx32             = ix3 - jx2;
 231                 dy32             = iy3 - jy2;
 232                 dz32             = iz3 - jz2;
 233                 rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 234                 dx33             = ix3 - jx3;
 235                 dy33             = iy3 - jy3;
 236                 dz33             = iz3 - jz3;
 237                 rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 238                 dx34             = ix3 - jx4;
 239                 dy34             = iy3 - jy4;
 240                 dz34             = iz3 - jz4;
 241                 rsq34            = dx34*dx34+dy34*dy34+dz34*dz34;
 242                 dx42             = ix4 - jx2;
 243                 dy42             = iy4 - jy2;
 244                 dz42             = iz4 - jz2;
 245                 rsq42            = dx42*dx42+dy42*dy42+dz42*dz42;
 246                 dx43             = ix4 - jx3;
 247                 dy43             = iy4 - jy3;
 248                 dz43             = iz4 - jz3;
 249                 rsq43            = dx43*dx43+dy43*dy43+dz43*dz43;
 250                 dx44             = ix4 - jx4;
 251                 dy44             = iy4 - jy4;
 252                 dz44             = iz4 - jz4;
 253                 rsq44            = dx44*dx44+dy44*dy44+dz44*dz44;
 254                 rinv11           = 1.0/sqrt(rsq11);
 255                 rinv22           = 1.0/sqrt(rsq22);
 256                 rinv23           = 1.0/sqrt(rsq23);
 257                 rinv24           = 1.0/sqrt(rsq24);
 258                 rinv32           = 1.0/sqrt(rsq32);
 259                 rinv33           = 1.0/sqrt(rsq33);
 260                 rinv34           = 1.0/sqrt(rsq34);
 261                 rinv42           = 1.0/sqrt(rsq42);
 262                 rinv43           = 1.0/sqrt(rsq43);
 263                 rinv44           = 1.0/sqrt(rsq44);
 264                 r                = rsq11*rinv11;
 265                 rt               = r*tabscale;
 266                 n0               = rt;
 267                 eps              = rt-n0;
 268                 eps2             = eps*eps;
 269                 nnn              = 8*n0;
 270                 Y                = VFtab[nnn];
 271                 F                = VFtab[nnn+1];
 272                 Geps             = eps*VFtab[nnn+2];
 273                 Heps2            = eps2*VFtab[nnn+3];
 274                 Fp               = F+Geps+Heps2;
 275                 VV               = Y+eps*Fp;
 276                 FF               = Fp+Geps+2.0*Heps2;
 277                 Vvdw6            = c6*VV;
 278                 fijD             = c6*FF;
 279                 nnn              = nnn+4;
 280                 Y                = VFtab[nnn];
 281                 F                = VFtab[nnn+1];
 282                 Geps             = eps*VFtab[nnn+2];
 283                 Heps2            = eps2*VFtab[nnn+3];
 284                 Fp               = F+Geps+Heps2;
 285                 VV               = Y+eps*Fp;
 286                 FF               = Fp+Geps+2.0*Heps2;
 287                 Vvdw12           = c12*VV;
 288                 fijR             = c12*FF;
 289                 Vvdwtot          = Vvdwtot+ Vvdw6 + Vvdw12;
 290                 fscal            = -((fijD+fijR)*tabscale)*rinv11;
 291                 fscal *= hybscal;
 292                 tx               = fscal*dx11;
 293                 ty               = fscal*dy11;
 294                 tz               = fscal*dz11;
 295                 fix1             = fix1 + tx;
 296                 fiy1             = fiy1 + ty;
 297                 fiz1             = fiz1 + tz;
 298                 faction[j3+0]    = faction[j3+0] - tx;
 299                 faction[j3+1]    = faction[j3+1] - ty;
 300                 faction[j3+2]    = faction[j3+2] - tz;
 301                 qq               = qqHH;
 302                 rinvsq           = rinv22*rinv22;
 303                 krsq             = krf*rsq22;
 304                 vcoul            = qq*(rinv22+krsq-crf);
 305                 vctot            = vctot+vcoul;
 306                 fscal            = (qq*(rinv22-2.0*krsq))*rinvsq;
 307                 fscal *= hybscal;
 308                 tx               = fscal*dx22;
 309                 ty               = fscal*dy22;
 310                 tz               = fscal*dz22;
 311                 fix2             = fix2 + tx;
 312                 fiy2             = fiy2 + ty;
 313                 fiz2             = fiz2 + tz;
 314                 fjx2             = faction[j3+3] - tx;
 315                 fjy2             = faction[j3+4] - ty;
 316                 fjz2             = faction[j3+5] - tz;
 317                 qq               = qqHH;
 318                 rinvsq           = rinv23*rinv23;
 319                 krsq             = krf*rsq23;
 320                 vcoul            = qq*(rinv23+krsq-crf);
 321                 vctot            = vctot+vcoul;
 322                 fscal            = (qq*(rinv23-2.0*krsq))*rinvsq;
 323                 fscal *= hybscal;
 324                 tx               = fscal*dx23;
 325                 ty               = fscal*dy23;
 326                 tz               = fscal*dz23;
 327                 fix2             = fix2 + tx;
 328                 fiy2             = fiy2 + ty;
 329                 fiz2             = fiz2 + tz;
 330                 fjx3             = faction[j3+6] - tx;
 331                 fjy3             = faction[j3+7] - ty;
 332                 fjz3             = faction[j3+8] - tz;
 333                 qq               = qqMH;
 334                 rinvsq           = rinv24*rinv24;
 335                 krsq             = krf*rsq24;
 336                 vcoul            = qq*(rinv24+krsq-crf);
 337                 vctot            = vctot+vcoul;
 338                 fscal            = (qq*(rinv24-2.0*krsq))*rinvsq;
 339                 fscal *= hybscal;
 340                 tx               = fscal*dx24;
 341                 ty               = fscal*dy24;
 342                 tz               = fscal*dz24;
 343                 fix2             = fix2 + tx;
 344                 fiy2             = fiy2 + ty;
 345                 fiz2             = fiz2 + tz;
 346                 fjx4             = faction[j3+9] - tx;
 347                 fjy4             = faction[j3+10] - ty;
 348                 fjz4             = faction[j3+11] - tz;
 349                 qq               = qqHH;
 350                 rinvsq           = rinv32*rinv32;
 351                 krsq             = krf*rsq32;
 352                 vcoul            = qq*(rinv32+krsq-crf);
 353                 vctot            = vctot+vcoul;
 354                 fscal            = (qq*(rinv32-2.0*krsq))*rinvsq;
 355                 fscal *= hybscal;
 356                 tx               = fscal*dx32;
 357                 ty               = fscal*dy32;
 358                 tz               = fscal*dz32;
 359                 fix3             = fix3 + tx;
 360                 fiy3             = fiy3 + ty;
 361                 fiz3             = fiz3 + tz;
 362                 fjx2             = fjx2 - tx;
 363                 fjy2             = fjy2 - ty;
 364                 fjz2             = fjz2 - tz;
 365                 qq               = qqHH;
 366                 rinvsq           = rinv33*rinv33;
 367                 krsq             = krf*rsq33;
 368                 vcoul            = qq*(rinv33+krsq-crf);
 369                 vctot            = vctot+vcoul;
 370                 fscal            = (qq*(rinv33-2.0*krsq))*rinvsq;
 371                 fscal *= hybscal;
 372                 tx               = fscal*dx33;
 373                 ty               = fscal*dy33;
 374                 tz               = fscal*dz33;
 375                 fix3             = fix3 + tx;
 376                 fiy3             = fiy3 + ty;
 377                 fiz3             = fiz3 + tz;
 378                 fjx3             = fjx3 - tx;
 379                 fjy3             = fjy3 - ty;
 380                 fjz3             = fjz3 - tz;
 381                 qq               = qqMH;
 382                 rinvsq           = rinv34*rinv34;
 383                 krsq             = krf*rsq34;
 384                 vcoul            = qq*(rinv34+krsq-crf);
 385                 vctot            = vctot+vcoul;
 386                 fscal            = (qq*(rinv34-2.0*krsq))*rinvsq;
 387                 fscal *= hybscal;
 388                 tx               = fscal*dx34;
 389                 ty               = fscal*dy34;
 390                 tz               = fscal*dz34;
 391                 fix3             = fix3 + tx;
 392                 fiy3             = fiy3 + ty;
 393                 fiz3             = fiz3 + tz;
 394                 fjx4             = fjx4 - tx;
 395                 fjy4             = fjy4 - ty;
 396                 fjz4             = fjz4 - tz;
 397                 qq               = qqMH;
 398                 rinvsq           = rinv42*rinv42;
 399                 krsq             = krf*rsq42;
 400                 vcoul            = qq*(rinv42+krsq-crf);
 401                 vctot            = vctot+vcoul;
 402                 fscal            = (qq*(rinv42-2.0*krsq))*rinvsq;
 403                 fscal *= hybscal;
 404                 tx               = fscal*dx42;
 405                 ty               = fscal*dy42;
 406                 tz               = fscal*dz42;
 407                 fix4             = fix4 + tx;
 408                 fiy4             = fiy4 + ty;
 409                 fiz4             = fiz4 + tz;
 410                 faction[j3+3]    = fjx2 - tx;
 411                 faction[j3+4]    = fjy2 - ty;
 412                 faction[j3+5]    = fjz2 - tz;
 413                 qq               = qqMH;
 414                 rinvsq           = rinv43*rinv43;
 415                 krsq             = krf*rsq43;
 416                 vcoul            = qq*(rinv43+krsq-crf);
 417                 vctot            = vctot+vcoul;
 418                 fscal            = (qq*(rinv43-2.0*krsq))*rinvsq;
 419                 fscal *= hybscal;
 420                 tx               = fscal*dx43;
 421                 ty               = fscal*dy43;
 422                 tz               = fscal*dz43;
 423                 fix4             = fix4 + tx;
 424                 fiy4             = fiy4 + ty;
 425                 fiz4             = fiz4 + tz;
 426                 faction[j3+6]    = fjx3 - tx;
 427                 faction[j3+7]    = fjy3 - ty;
 428                 faction[j3+8]    = fjz3 - tz;
 429                 qq               = qqMM;
 430                 rinvsq           = rinv44*rinv44;
 431                 krsq             = krf*rsq44;
 432                 vcoul            = qq*(rinv44+krsq-crf);
 433                 vctot            = vctot+vcoul;
 434                 fscal            = (qq*(rinv44-2.0*krsq))*rinvsq;
 435                 fscal *= hybscal;
 436                 tx               = fscal*dx44;
 437                 ty               = fscal*dy44;
 438                 tz               = fscal*dz44;
 439                 fix4             = fix4 + tx;
 440                 fiy4             = fiy4 + ty;
 441                 fiz4             = fiz4 + tz;
 442                 faction[j3+9]    = fjx4 - tx;
 443                 faction[j3+10]   = fjy4 - ty;
 444                 faction[j3+11]   = fjz4 - tz;
 445             }
 446
 447             faction[ii3+0]   = faction[ii3+0] + fix1;
 448             faction[ii3+1]   = faction[ii3+1] + fiy1;
 449             faction[ii3+2]   = faction[ii3+2] + fiz1;
 450             faction[ii3+3]   = faction[ii3+3] + fix2;
 451             faction[ii3+4]   = faction[ii3+4] + fiy2;
 452             faction[ii3+5]   = faction[ii3+5] + fiz2;
 453             faction[ii3+6]   = faction[ii3+6] + fix3;
 454             faction[ii3+7]   = faction[ii3+7] + fiy3;
 455             faction[ii3+8]   = faction[ii3+8] + fiz3;
 456             faction[ii3+9]   = faction[ii3+9] + fix4;
 457             faction[ii3+10]  = faction[ii3+10] + fiy4;
 458             faction[ii3+11]  = faction[ii3+11] + fiz4;
 459             fshift[is3]      = fshift[is3]+fix1+fix2+fix3+fix4;
 460             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3+fiy4;
 461             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3+fiz4;
 462             ggid             = gid[n];
 463             Vc[ggid]         = Vc[ggid] + vctot;
 464             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 465             ninner           = ninner + nj1 - nj0;
 466         }
 467
 468         nouter           = nouter + nn1 - nn0;
 469     }
 470     while (nn1<nri);
 471
 472     *outeriter       = nouter;
 473     *inneriter       = ninner;
 474 }
 475
 476
 477
 478
 479
 480 /*
 481  * Gromacs nonbonded kernel nb_kernel234_adress_ex
 482  * Coulomb interaction:     Reaction field
 483  * VdW interaction:         Tabulated
 484  * water optimization:      pairs of TIP4P interactions
 485  * Calculate forces:        yes
 486  */
 487 void nb_kernel234_adress_ex(
 488                     int *           p_nri,
 489                     int *           iinr,
 490                     int *           jindex,
 491                     int *           jjnr,
 492                     int *           shift,
 493                     real *         shiftvec,
 494                     real *         fshift,
 495                     int *           gid,
 496                     real *         pos,
 497                     real *         faction,
 498                     real *         charge,
 499                     real *         p_facel,
 500                     real *         p_krf,
 501                     real *         p_crf,
 502                     real *         Vc,
 503                     int *           type,
 504                     int *           p_ntype,
 505                     real *         vdwparam,
 506                     real *         Vvdw,
 507                     real *         p_tabscale,
 508                     real *         VFtab,
 509                     real *         invsqrta,
 510                     real *         dvda,
 511                     real *         p_gbtabscale,
 512                     real *         GBtab,
 513                     int *           p_nthreads,
 514                     int *           count,
 515                     void *          mtx,
 516                     int *           outeriter,
 517                     int *           inneriter,
 518                     real           force_cap,
 519                     real *         wf)
 520 {
 521     int           nri,ntype,nthreads;
 522     real         facel,krf,crf,tabscale,gbtabscale;
 523     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
 524     int           nn0,nn1,nouter,ninner;
 525     real         shX,shY,shZ;
 526     real         fscal,tx,ty,tz;
 527     real         rinvsq;
 528     real         qq,vcoul,vctot;
 529     int           tj;
 530     real         Vvdw6,Vvdwtot;
 531     real         Vvdw12;
 532     real         r,rt,eps,eps2;
 533     int           n0,nnn;
 534     real         Y,F,Geps,Heps2,Fp,VV;
 535     real         FF;
 536     real         fijD,fijR;
 537     real         krsq;
 538     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
 539     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
 540     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
 541     real         ix4,iy4,iz4,fix4,fiy4,fiz4;
 542     real         jx1,jy1,jz1;
 543     real         jx2,jy2,jz2,fjx2,fjy2,fjz2;
 544     real         jx3,jy3,jz3,fjx3,fjy3,fjz3;
 545     real         jx4,jy4,jz4,fjx4,fjy4,fjz4;
 546     real         dx11,dy11,dz11,rsq11,rinv11;
 547     real         dx22,dy22,dz22,rsq22,rinv22;
 548     real         dx23,dy23,dz23,rsq23,rinv23;
 549     real         dx24,dy24,dz24,rsq24,rinv24;
 550     real         dx32,dy32,dz32,rsq32,rinv32;
 551     real         dx33,dy33,dz33,rsq33,rinv33;
 552     real         dx34,dy34,dz34,rsq34,rinv34;
 553     real         dx42,dy42,dz42,rsq42,rinv42;
 554     real         dx43,dy43,dz43,rsq43,rinv43;
 555     real         dx44,dy44,dz44,rsq44,rinv44;
 556     real         qH,qM,qqMM,qqMH,qqHH;
 557     real         c6,c12;
 558     real         weight_cg1, weight_cg2, weight_product;
 559     real         hybscal;
 560
 561     nri              = *p_nri;
 562     ntype            = *p_ntype;
 563     nthreads         = *p_nthreads;
 564     facel            = *p_facel;
 565     krf              = *p_krf;
 566     crf              = *p_crf;
 567     tabscale         = *p_tabscale;
 568     ii               = iinr[0];
 569     qH               = charge[ii+1];
 570     qM               = charge[ii+3];
 571     qqMM             = facel*qM*qM;
 572     qqMH             = facel*qM*qH;
 573     qqHH             = facel*qH*qH;
 574     tj               = 2*(ntype+1)*type[ii];
 575     c6               = vdwparam[tj];
 576     c12              = vdwparam[tj+1];
 577
 578     nouter           = 0;
 579     ninner           = 0;
 580
 581     do
 582     {
 583         #ifdef GMX_THREAD_SHM_FDECOMP
 584         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 585         nn0              = *count;
 586         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 587         *count           = nn1;
 588         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 589         if(nn1>nri) nn1=nri;
 590         #else
 591         nn0 = 0;
 592         nn1 = nri;
 593         #endif
 594
 595         for(n=nn0; (n<nn1); n++)
 596         {
 597             is3              = 3*shift[n];
 598             shX              = shiftvec[is3];
 599             shY              = shiftvec[is3+1];
 600             shZ              = shiftvec[is3+2];
 601             nj0              = jindex[n];
 602             nj1              = jindex[n+1];
 603             ii               = iinr[n];
 604             ii3              = 3*ii;
 605             ix1              = shX + pos[ii3+0];
 606             iy1              = shY + pos[ii3+1];
 607             iz1              = shZ + pos[ii3+2];
 608             ix2              = shX + pos[ii3+3];
 609             iy2              = shY + pos[ii3+4];
 610             iz2              = shZ + pos[ii3+5];
 611             ix3              = shX + pos[ii3+6];
 612             iy3              = shY + pos[ii3+7];
 613             iz3              = shZ + pos[ii3+8];
 614             ix4              = shX + pos[ii3+9];
 615             iy4              = shY + pos[ii3+10];
 616             iz4              = shZ + pos[ii3+11];
 617             weight_cg1       = wf[ii];
 618             vctot            = 0;
 619             Vvdwtot          = 0;
 620             fix1             = 0;
 621             fiy1             = 0;
 622             fiz1             = 0;
 623             fix2             = 0;
 624             fiy2             = 0;
 625             fiz2             = 0;
 626             fix3             = 0;
 627             fiy3             = 0;
 628             fiz3             = 0;
 629             fix4             = 0;
 630             fiy4             = 0;
 631             fiz4             = 0;
 632
 633             for(k=nj0; (k<nj1); k++)
 634             {
 635                 jnr              = jjnr[k];
 636                 weight_cg2       = wf[jnr];
 637                 weight_product   = weight_cg1*weight_cg2;
 638                 if (weight_product < ALMOST_ZERO) {
 639                 /* force is zero, skip this molecule */
 640                  continue;
 641                 }
 642                 else if (weight_product >= ALMOST_ONE)
 643                 {
 644                        hybscal = 1.0;
 645                 }
 646                 else
 647                 {
 648                    hybscal = weight_product;
 649                 }
 650                 j3               = 3*jnr;
 651                 jx1              = pos[j3+0];
 652                 jy1              = pos[j3+1];
 653                 jz1              = pos[j3+2];
 654                 jx2              = pos[j3+3];
 655                 jy2              = pos[j3+4];
 656                 jz2              = pos[j3+5];
 657                 jx3              = pos[j3+6];
 658                 jy3              = pos[j3+7];
 659                 jz3              = pos[j3+8];
 660                 jx4              = pos[j3+9];
 661                 jy4              = pos[j3+10];
 662                 jz4              = pos[j3+11];
 663                 dx11             = ix1 - jx1;
 664                 dy11             = iy1 - jy1;
 665                 dz11             = iz1 - jz1;
 666                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 667                 dx22             = ix2 - jx2;
 668                 dy22             = iy2 - jy2;
 669                 dz22             = iz2 - jz2;
 670                 rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 671                 dx23             = ix2 - jx3;
 672                 dy23             = iy2 - jy3;
 673                 dz23             = iz2 - jz3;
 674                 rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 675                 dx24             = ix2 - jx4;
 676                 dy24             = iy2 - jy4;
 677                 dz24             = iz2 - jz4;
 678                 rsq24            = dx24*dx24+dy24*dy24+dz24*dz24;
 679                 dx32             = ix3 - jx2;
 680                 dy32             = iy3 - jy2;
 681                 dz32             = iz3 - jz2;
 682                 rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 683                 dx33             = ix3 - jx3;
 684                 dy33             = iy3 - jy3;
 685                 dz33             = iz3 - jz3;
 686                 rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 687                 dx34             = ix3 - jx4;
 688                 dy34             = iy3 - jy4;
 689                 dz34             = iz3 - jz4;
 690                 rsq34            = dx34*dx34+dy34*dy34+dz34*dz34;
 691                 dx42             = ix4 - jx2;
 692                 dy42             = iy4 - jy2;
 693                 dz42             = iz4 - jz2;
 694                 rsq42            = dx42*dx42+dy42*dy42+dz42*dz42;
 695                 dx43             = ix4 - jx3;
 696                 dy43             = iy4 - jy3;
 697                 dz43             = iz4 - jz3;
 698                 rsq43            = dx43*dx43+dy43*dy43+dz43*dz43;
 699                 dx44             = ix4 - jx4;
 700                 dy44             = iy4 - jy4;
 701                 dz44             = iz4 - jz4;
 702                 rsq44            = dx44*dx44+dy44*dy44+dz44*dz44;
 703                 rinv11           = 1.0/sqrt(rsq11);
 704                 rinv22           = 1.0/sqrt(rsq22);
 705                 rinv23           = 1.0/sqrt(rsq23);
 706                 rinv24           = 1.0/sqrt(rsq24);
 707                 rinv32           = 1.0/sqrt(rsq32);
 708                 rinv33           = 1.0/sqrt(rsq33);
 709                 rinv34           = 1.0/sqrt(rsq34);
 710                 rinv42           = 1.0/sqrt(rsq42);
 711                 rinv43           = 1.0/sqrt(rsq43);
 712                 rinv44           = 1.0/sqrt(rsq44);
 713                 r                = rsq11*rinv11;
 714                 rt               = r*tabscale;
 715                 n0               = rt;
 716                 eps              = rt-n0;
 717                 eps2             = eps*eps;
 718                 nnn              = 8*n0;
 719                 Y                = VFtab[nnn];
 720                 F                = VFtab[nnn+1];
 721                 Geps             = eps*VFtab[nnn+2];
 722                 Heps2            = eps2*VFtab[nnn+3];
 723                 Fp               = F+Geps+Heps2;
 724                 VV               = Y+eps*Fp;
 725                 FF               = Fp+Geps+2.0*Heps2;
 726                 Vvdw6            = c6*VV;
 727                 fijD             = c6*FF;
 728                 nnn              = nnn+4;
 729                 Y                = VFtab[nnn];
 730                 F                = VFtab[nnn+1];
 731                 Geps             = eps*VFtab[nnn+2];
 732                 Heps2            = eps2*VFtab[nnn+3];
 733                 Fp               = F+Geps+Heps2;
 734                 VV               = Y+eps*Fp;
 735                 FF               = Fp+Geps+2.0*Heps2;
 736                 Vvdw12           = c12*VV;
 737                 fijR             = c12*FF;
 738                 Vvdwtot          = Vvdwtot+ Vvdw6 + Vvdw12;
 739                 fscal            = -((fijD+fijR)*tabscale)*rinv11;
 740                 fscal *= hybscal;
 741                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 742                 fscal=force_cap*fscal/fabs(fscal);
 743                 }
 744                 tx               = fscal*dx11;
 745                 ty               = fscal*dy11;
 746                 tz               = fscal*dz11;
 747                 fix1             = fix1 + tx;
 748                 fiy1             = fiy1 + ty;
 749                 fiz1             = fiz1 + tz;
 750                 faction[j3+0]    = faction[j3+0] - tx;
 751                 faction[j3+1]    = faction[j3+1] - ty;
 752                 faction[j3+2]    = faction[j3+2] - tz;
 753                 qq               = qqHH;
 754                 rinvsq           = rinv22*rinv22;
 755                 krsq             = krf*rsq22;
 756                 vcoul            = qq*(rinv22+krsq-crf);
 757                 vctot            = vctot+vcoul;
 758                 fscal            = (qq*(rinv22-2.0*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*dx22;
 764                 ty               = fscal*dy22;
 765                 tz               = fscal*dz22;
 766                 fix2             = fix2 + tx;
 767                 fiy2             = fiy2 + ty;
 768                 fiz2             = fiz2 + tz;
 769                 fjx2             = faction[j3+3] - tx;
 770                 fjy2             = faction[j3+4] - ty;
 771                 fjz2             = faction[j3+5] - tz;
 772                 qq               = qqHH;
 773                 rinvsq           = rinv23*rinv23;
 774                 krsq             = krf*rsq23;
 775                 vcoul            = qq*(rinv23+krsq-crf);
 776                 vctot            = vctot+vcoul;
 777                 fscal            = (qq*(rinv23-2.0*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*dx23;
 783                 ty               = fscal*dy23;
 784                 tz               = fscal*dz23;
 785                 fix2             = fix2 + tx;
 786                 fiy2             = fiy2 + ty;
 787                 fiz2             = fiz2 + tz;
 788                 fjx3             = faction[j3+6] - tx;
 789                 fjy3             = faction[j3+7] - ty;
 790                 fjz3             = faction[j3+8] - tz;
 791                 qq               = qqMH;
 792                 rinvsq           = rinv24*rinv24;
 793                 krsq             = krf*rsq24;
 794                 vcoul            = qq*(rinv24+krsq-crf);
 795                 vctot            = vctot+vcoul;
 796                 fscal            = (qq*(rinv24-2.0*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*dx24;
 802                 ty               = fscal*dy24;
 803                 tz               = fscal*dz24;
 804                 fix2             = fix2 + tx;
 805                 fiy2             = fiy2 + ty;
 806                 fiz2             = fiz2 + tz;
 807                 fjx4             = faction[j3+9] - tx;
 808                 fjy4             = faction[j3+10] - ty;
 809                 fjz4             = faction[j3+11] - tz;
 810                 qq               = qqHH;
 811                 rinvsq           = rinv32*rinv32;
 812                 krsq             = krf*rsq32;
 813                 vcoul            = qq*(rinv32+krsq-crf);
 814                 vctot            = vctot+vcoul;
 815                 fscal            = (qq*(rinv32-2.0*krsq))*rinvsq;
 816                 fscal *= hybscal;
 817                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 818                 fscal=force_cap*fscal/fabs(fscal);
 819                 }
 820                 tx               = fscal*dx32;
 821                 ty               = fscal*dy32;
 822                 tz               = fscal*dz32;
 823                 fix3             = fix3 + tx;
 824                 fiy3             = fiy3 + ty;
 825                 fiz3             = fiz3 + tz;
 826                 fjx2             = fjx2 - tx;
 827                 fjy2             = fjy2 - ty;
 828                 fjz2             = fjz2 - tz;
 829                 qq               = qqHH;
 830                 rinvsq           = rinv33*rinv33;
 831                 krsq             = krf*rsq33;
 832                 vcoul            = qq*(rinv33+krsq-crf);
 833                 vctot            = vctot+vcoul;
 834                 fscal            = (qq*(rinv33-2.0*krsq))*rinvsq;
 835                 fscal *= hybscal;
 836                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 837                 fscal=force_cap*fscal/fabs(fscal);
 838                 }
 839                 tx               = fscal*dx33;
 840                 ty               = fscal*dy33;
 841                 tz               = fscal*dz33;
 842                 fix3             = fix3 + tx;
 843                 fiy3             = fiy3 + ty;
 844                 fiz3             = fiz3 + tz;
 845                 fjx3             = fjx3 - tx;
 846                 fjy3             = fjy3 - ty;
 847                 fjz3             = fjz3 - tz;
 848                 qq               = qqMH;
 849                 rinvsq           = rinv34*rinv34;
 850                 krsq             = krf*rsq34;
 851                 vcoul            = qq*(rinv34+krsq-crf);
 852                 vctot            = vctot+vcoul;
 853                 fscal            = (qq*(rinv34-2.0*krsq))*rinvsq;
 854                 fscal *= hybscal;
 855                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 856                 fscal=force_cap*fscal/fabs(fscal);
 857                 }
 858                 tx               = fscal*dx34;
 859                 ty               = fscal*dy34;
 860                 tz               = fscal*dz34;
 861                 fix3             = fix3 + tx;
 862                 fiy3             = fiy3 + ty;
 863                 fiz3             = fiz3 + tz;
 864                 fjx4             = fjx4 - tx;
 865                 fjy4             = fjy4 - ty;
 866                 fjz4             = fjz4 - tz;
 867                 qq               = qqMH;
 868                 rinvsq           = rinv42*rinv42;
 869                 krsq             = krf*rsq42;
 870                 vcoul            = qq*(rinv42+krsq-crf);
 871                 vctot            = vctot+vcoul;
 872                 fscal            = (qq*(rinv42-2.0*krsq))*rinvsq;
 873                 fscal *= hybscal;
 874                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 875                 fscal=force_cap*fscal/fabs(fscal);
 876                 }
 877                 tx               = fscal*dx42;
 878                 ty               = fscal*dy42;
 879                 tz               = fscal*dz42;
 880                 fix4             = fix4 + tx;
 881                 fiy4             = fiy4 + ty;
 882                 fiz4             = fiz4 + tz;
 883                 faction[j3+3]    = fjx2 - tx;
 884                 faction[j3+4]    = fjy2 - ty;
 885                 faction[j3+5]    = fjz2 - tz;
 886                 qq               = qqMH;
 887                 rinvsq           = rinv43*rinv43;
 888                 krsq             = krf*rsq43;
 889                 vcoul            = qq*(rinv43+krsq-crf);
 890                 vctot            = vctot+vcoul;
 891                 fscal            = (qq*(rinv43-2.0*krsq))*rinvsq;
 892                 fscal *= hybscal;
 893                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 894                 fscal=force_cap*fscal/fabs(fscal);
 895                 }
 896                 tx               = fscal*dx43;
 897                 ty               = fscal*dy43;
 898                 tz               = fscal*dz43;
 899                 fix4             = fix4 + tx;
 900                 fiy4             = fiy4 + ty;
 901                 fiz4             = fiz4 + tz;
 902                 faction[j3+6]    = fjx3 - tx;
 903                 faction[j3+7]    = fjy3 - ty;
 904                 faction[j3+8]    = fjz3 - tz;
 905                 qq               = qqMM;
 906                 rinvsq           = rinv44*rinv44;
 907                 krsq             = krf*rsq44;
 908                 vcoul            = qq*(rinv44+krsq-crf);
 909                 vctot            = vctot+vcoul;
 910                 fscal            = (qq*(rinv44-2.0*krsq))*rinvsq;
 911                 fscal *= hybscal;
 912                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 913                 fscal=force_cap*fscal/fabs(fscal);
 914                 }
 915                 tx               = fscal*dx44;
 916                 ty               = fscal*dy44;
 917                 tz               = fscal*dz44;
 918                 fix4             = fix4 + tx;
 919                 fiy4             = fiy4 + ty;
 920                 fiz4             = fiz4 + tz;
 921                 faction[j3+9]    = fjx4 - tx;
 922                 faction[j3+10]   = fjy4 - ty;
 923                 faction[j3+11]   = fjz4 - tz;
 924             }
 925
 926             faction[ii3+0]   = faction[ii3+0] + fix1;
 927             faction[ii3+1]   = faction[ii3+1] + fiy1;
 928             faction[ii3+2]   = faction[ii3+2] + fiz1;
 929             faction[ii3+3]   = faction[ii3+3] + fix2;
 930             faction[ii3+4]   = faction[ii3+4] + fiy2;
 931             faction[ii3+5]   = faction[ii3+5] + fiz2;
 932             faction[ii3+6]   = faction[ii3+6] + fix3;
 933             faction[ii3+7]   = faction[ii3+7] + fiy3;
 934             faction[ii3+8]   = faction[ii3+8] + fiz3;
 935             faction[ii3+9]   = faction[ii3+9] + fix4;
 936             faction[ii3+10]  = faction[ii3+10] + fiy4;
 937             faction[ii3+11]  = faction[ii3+11] + fiz4;
 938             fshift[is3]      = fshift[is3]+fix1+fix2+fix3+fix4;
 939             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3+fiy4;
 940             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3+fiz4;
 941             ggid             = gid[n];
 942             Vc[ggid]         = Vc[ggid] + vctot;
 943             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 944             ninner           = ninner + nj1 - nj0;
 945         }
 946
 947         nouter           = nouter + nn1 - nn0;
 948     }
 949     while (nn1<nri);
 950
 951     *outeriter       = nouter;
 952     *inneriter       = ninner;
 953 }
 954
 955