src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel114_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_kernel114_adress.h"
  28
  29
  30
  31 /*
  32  * Gromacs nonbonded kernel nb_kernel114_adress_cg
  33  * Coulomb interaction:     Normal Coulomb
  34  * VdW interaction:         Lennard-Jones
  35  * water optimization:      pairs of TIP4P interactions
  36  * Calculate forces:        yes
  37  */
  38 void nb_kernel114_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         ix1,iy1,iz1,fix1,fiy1,fiz1;
  85     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
  86     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
  87     real         ix4,iy4,iz4,fix4,fiy4,fiz4;
  88     real         jx1,jy1,jz1;
  89     real         jx2,jy2,jz2,fjx2,fjy2,fjz2;
  90     real         jx3,jy3,jz3,fjx3,fjy3,fjz3;
  91     real         jx4,jy4,jz4,fjx4,fjy4,fjz4;
  92     real         dx11,dy11,dz11,rsq11;
  93     real         dx22,dy22,dz22,rsq22,rinv22;
  94     real         dx23,dy23,dz23,rsq23,rinv23;
  95     real         dx24,dy24,dz24,rsq24,rinv24;
  96     real         dx32,dy32,dz32,rsq32,rinv32;
  97     real         dx33,dy33,dz33,rsq33,rinv33;
  98     real         dx34,dy34,dz34,rsq34,rinv34;
  99     real         dx42,dy42,dz42,rsq42,rinv42;
 100     real         dx43,dy43,dz43,rsq43,rinv43;
 101     real         dx44,dy44,dz44,rsq44,rinv44;
 102     real         qH,qM,qqMM,qqMH,qqHH;
 103     real         c6,c12;
 104     real         weight_cg1, weight_cg2, weight_product;
 105     real         hybscal;
 106
 107     nri              = *p_nri;
 108     ntype            = *p_ntype;
 109     nthreads         = *p_nthreads;
 110     facel            = *p_facel;
 111     krf              = *p_krf;
 112     crf              = *p_crf;
 113     tabscale         = *p_tabscale;
 114     ii               = iinr[0];
 115     qH               = charge[ii+1];
 116     qM               = charge[ii+3];
 117     qqMM             = facel*qM*qM;
 118     qqMH             = facel*qM*qH;
 119     qqHH             = facel*qH*qH;
 120     tj               = 2*(ntype+1)*type[ii];
 121     c6               = vdwparam[tj];
 122     c12              = vdwparam[tj+1];
 123
 124     nouter           = 0;
 125     ninner           = 0;
 126
 127     do
 128     {
 129         #ifdef GMX_THREAD_SHM_FDECOMP
 130         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 131         nn0              = *count;
 132         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 133         *count           = nn1;
 134         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 135         if(nn1>nri) nn1=nri;
 136         #else
 137         nn0 = 0;
 138         nn1 = nri;
 139         #endif
 140
 141         for(n=nn0; (n<nn1); n++)
 142         {
 143             is3              = 3*shift[n];
 144             shX              = shiftvec[is3];
 145             shY              = shiftvec[is3+1];
 146             shZ              = shiftvec[is3+2];
 147             nj0              = jindex[n];
 148             nj1              = jindex[n+1];
 149             ii               = iinr[n];
 150             ii3              = 3*ii;
 151             ix1              = shX + pos[ii3+0];
 152             iy1              = shY + pos[ii3+1];
 153             iz1              = shZ + pos[ii3+2];
 154             ix2              = shX + pos[ii3+3];
 155             iy2              = shY + pos[ii3+4];
 156             iz2              = shZ + pos[ii3+5];
 157             ix3              = shX + pos[ii3+6];
 158             iy3              = shY + pos[ii3+7];
 159             iz3              = shZ + pos[ii3+8];
 160             ix4              = shX + pos[ii3+9];
 161             iy4              = shY + pos[ii3+10];
 162             iz4              = shZ + pos[ii3+11];
 163             weight_cg1       = wf[ii];
 164             vctot            = 0;
 165             Vvdwtot          = 0;
 166             fix1             = 0;
 167             fiy1             = 0;
 168             fiz1             = 0;
 169             fix2             = 0;
 170             fiy2             = 0;
 171             fiz2             = 0;
 172             fix3             = 0;
 173             fiy3             = 0;
 174             fiz3             = 0;
 175             fix4             = 0;
 176             fiy4             = 0;
 177             fiz4             = 0;
 178
 179             for(k=nj0; (k<nj1); k++)
 180             {
 181                 jnr              = jjnr[k];
 182                 weight_cg2       = wf[jnr];
 183                 weight_product   = weight_cg1*weight_cg2;
 184                 if (weight_product < ALMOST_ZERO) {
 185                        hybscal = 1.0;
 186                 }
 187                 else if (weight_product >= ALMOST_ONE)
 188                 {
 189                   /* force is zero, skip this molecule */
 190                        continue;
 191                 }
 192                 else
 193                 {
 194                    hybscal = 1.0 - weight_product;
 195                 }
 196                 j3               = 3*jnr;
 197                 jx1              = pos[j3+0];
 198                 jy1              = pos[j3+1];
 199                 jz1              = pos[j3+2];
 200                 jx2              = pos[j3+3];
 201                 jy2              = pos[j3+4];
 202                 jz2              = pos[j3+5];
 203                 jx3              = pos[j3+6];
 204                 jy3              = pos[j3+7];
 205                 jz3              = pos[j3+8];
 206                 jx4              = pos[j3+9];
 207                 jy4              = pos[j3+10];
 208                 jz4              = pos[j3+11];
 209                 dx11             = ix1 - jx1;
 210                 dy11             = iy1 - jy1;
 211                 dz11             = iz1 - jz1;
 212                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 213                 dx22             = ix2 - jx2;
 214                 dy22             = iy2 - jy2;
 215                 dz22             = iz2 - jz2;
 216                 rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 217                 dx23             = ix2 - jx3;
 218                 dy23             = iy2 - jy3;
 219                 dz23             = iz2 - jz3;
 220                 rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 221                 dx24             = ix2 - jx4;
 222                 dy24             = iy2 - jy4;
 223                 dz24             = iz2 - jz4;
 224                 rsq24            = dx24*dx24+dy24*dy24+dz24*dz24;
 225                 dx32             = ix3 - jx2;
 226                 dy32             = iy3 - jy2;
 227                 dz32             = iz3 - jz2;
 228                 rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 229                 dx33             = ix3 - jx3;
 230                 dy33             = iy3 - jy3;
 231                 dz33             = iz3 - jz3;
 232                 rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 233                 dx34             = ix3 - jx4;
 234                 dy34             = iy3 - jy4;
 235                 dz34             = iz3 - jz4;
 236                 rsq34            = dx34*dx34+dy34*dy34+dz34*dz34;
 237                 dx42             = ix4 - jx2;
 238                 dy42             = iy4 - jy2;
 239                 dz42             = iz4 - jz2;
 240                 rsq42            = dx42*dx42+dy42*dy42+dz42*dz42;
 241                 dx43             = ix4 - jx3;
 242                 dy43             = iy4 - jy3;
 243                 dz43             = iz4 - jz3;
 244                 rsq43            = dx43*dx43+dy43*dy43+dz43*dz43;
 245                 dx44             = ix4 - jx4;
 246                 dy44             = iy4 - jy4;
 247                 dz44             = iz4 - jz4;
 248                 rsq44            = dx44*dx44+dy44*dy44+dz44*dz44;
 249                 rinvsq           = 1.0/rsq11;
 250                 rinv22           = 1.0/sqrt(rsq22);
 251                 rinv23           = 1.0/sqrt(rsq23);
 252                 rinv24           = 1.0/sqrt(rsq24);
 253                 rinv32           = 1.0/sqrt(rsq32);
 254                 rinv33           = 1.0/sqrt(rsq33);
 255                 rinv34           = 1.0/sqrt(rsq34);
 256                 rinv42           = 1.0/sqrt(rsq42);
 257                 rinv43           = 1.0/sqrt(rsq43);
 258                 rinv44           = 1.0/sqrt(rsq44);
 259                 rinvsix          = rinvsq*rinvsq*rinvsq;
 260                 Vvdw6            = c6*rinvsix;
 261                 Vvdw12           = c12*rinvsix*rinvsix;
 262                 Vvdwtot          = Vvdwtot+Vvdw12-Vvdw6;
 263                 fscal            = (12.0*Vvdw12-6.0*Vvdw6)*rinvsq;
 264                 fscal *= hybscal;
 265                 tx               = fscal*dx11;
 266                 ty               = fscal*dy11;
 267                 tz               = fscal*dz11;
 268                 fix1             = fix1 + tx;
 269                 fiy1             = fiy1 + ty;
 270                 fiz1             = fiz1 + tz;
 271                 faction[j3+0]    = faction[j3+0] - tx;
 272                 faction[j3+1]    = faction[j3+1] - ty;
 273                 faction[j3+2]    = faction[j3+2] - tz;
 274                 qq               = qqHH;
 275                 rinvsq           = rinv22*rinv22;
 276                 vcoul            = qq*rinv22;
 277                 vctot            = vctot+vcoul;
 278                 fscal            = (vcoul)*rinvsq;
 279                 fscal *= hybscal;
 280                 tx               = fscal*dx22;
 281                 ty               = fscal*dy22;
 282                 tz               = fscal*dz22;
 283                 fix2             = fix2 + tx;
 284                 fiy2             = fiy2 + ty;
 285                 fiz2             = fiz2 + tz;
 286                 fjx2             = faction[j3+3] - tx;
 287                 fjy2             = faction[j3+4] - ty;
 288                 fjz2             = faction[j3+5] - tz;
 289                 qq               = qqHH;
 290                 rinvsq           = rinv23*rinv23;
 291                 vcoul            = qq*rinv23;
 292                 vctot            = vctot+vcoul;
 293                 fscal            = (vcoul)*rinvsq;
 294                 fscal *= hybscal;
 295                 tx               = fscal*dx23;
 296                 ty               = fscal*dy23;
 297                 tz               = fscal*dz23;
 298                 fix2             = fix2 + tx;
 299                 fiy2             = fiy2 + ty;
 300                 fiz2             = fiz2 + tz;
 301                 fjx3             = faction[j3+6] - tx;
 302                 fjy3             = faction[j3+7] - ty;
 303                 fjz3             = faction[j3+8] - tz;
 304                 qq               = qqMH;
 305                 rinvsq           = rinv24*rinv24;
 306                 vcoul            = qq*rinv24;
 307                 vctot            = vctot+vcoul;
 308                 fscal            = (vcoul)*rinvsq;
 309                 fscal *= hybscal;
 310                 tx               = fscal*dx24;
 311                 ty               = fscal*dy24;
 312                 tz               = fscal*dz24;
 313                 fix2             = fix2 + tx;
 314                 fiy2             = fiy2 + ty;
 315                 fiz2             = fiz2 + tz;
 316                 fjx4             = faction[j3+9] - tx;
 317                 fjy4             = faction[j3+10] - ty;
 318                 fjz4             = faction[j3+11] - tz;
 319                 qq               = qqHH;
 320                 rinvsq           = rinv32*rinv32;
 321                 vcoul            = qq*rinv32;
 322                 vctot            = vctot+vcoul;
 323                 fscal            = (vcoul)*rinvsq;
 324                 fscal *= hybscal;
 325                 tx               = fscal*dx32;
 326                 ty               = fscal*dy32;
 327                 tz               = fscal*dz32;
 328                 fix3             = fix3 + tx;
 329                 fiy3             = fiy3 + ty;
 330                 fiz3             = fiz3 + tz;
 331                 fjx2             = fjx2 - tx;
 332                 fjy2             = fjy2 - ty;
 333                 fjz2             = fjz2 - tz;
 334                 qq               = qqHH;
 335                 rinvsq           = rinv33*rinv33;
 336                 vcoul            = qq*rinv33;
 337                 vctot            = vctot+vcoul;
 338                 fscal            = (vcoul)*rinvsq;
 339                 fscal *= hybscal;
 340                 tx               = fscal*dx33;
 341                 ty               = fscal*dy33;
 342                 tz               = fscal*dz33;
 343                 fix3             = fix3 + tx;
 344                 fiy3             = fiy3 + ty;
 345                 fiz3             = fiz3 + tz;
 346                 fjx3             = fjx3 - tx;
 347                 fjy3             = fjy3 - ty;
 348                 fjz3             = fjz3 - tz;
 349                 qq               = qqMH;
 350                 rinvsq           = rinv34*rinv34;
 351                 vcoul            = qq*rinv34;
 352                 vctot            = vctot+vcoul;
 353                 fscal            = (vcoul)*rinvsq;
 354                 fscal *= hybscal;
 355                 tx               = fscal*dx34;
 356                 ty               = fscal*dy34;
 357                 tz               = fscal*dz34;
 358                 fix3             = fix3 + tx;
 359                 fiy3             = fiy3 + ty;
 360                 fiz3             = fiz3 + tz;
 361                 fjx4             = fjx4 - tx;
 362                 fjy4             = fjy4 - ty;
 363                 fjz4             = fjz4 - tz;
 364                 qq               = qqMH;
 365                 rinvsq           = rinv42*rinv42;
 366                 vcoul            = qq*rinv42;
 367                 vctot            = vctot+vcoul;
 368                 fscal            = (vcoul)*rinvsq;
 369                 fscal *= hybscal;
 370                 tx               = fscal*dx42;
 371                 ty               = fscal*dy42;
 372                 tz               = fscal*dz42;
 373                 fix4             = fix4 + tx;
 374                 fiy4             = fiy4 + ty;
 375                 fiz4             = fiz4 + tz;
 376                 faction[j3+3]    = fjx2 - tx;
 377                 faction[j3+4]    = fjy2 - ty;
 378                 faction[j3+5]    = fjz2 - tz;
 379                 qq               = qqMH;
 380                 rinvsq           = rinv43*rinv43;
 381                 vcoul            = qq*rinv43;
 382                 vctot            = vctot+vcoul;
 383                 fscal            = (vcoul)*rinvsq;
 384                 fscal *= hybscal;
 385                 tx               = fscal*dx43;
 386                 ty               = fscal*dy43;
 387                 tz               = fscal*dz43;
 388                 fix4             = fix4 + tx;
 389                 fiy4             = fiy4 + ty;
 390                 fiz4             = fiz4 + tz;
 391                 faction[j3+6]    = fjx3 - tx;
 392                 faction[j3+7]    = fjy3 - ty;
 393                 faction[j3+8]    = fjz3 - tz;
 394                 qq               = qqMM;
 395                 rinvsq           = rinv44*rinv44;
 396                 vcoul            = qq*rinv44;
 397                 vctot            = vctot+vcoul;
 398                 fscal            = (vcoul)*rinvsq;
 399                 fscal *= hybscal;
 400                 tx               = fscal*dx44;
 401                 ty               = fscal*dy44;
 402                 tz               = fscal*dz44;
 403                 fix4             = fix4 + tx;
 404                 fiy4             = fiy4 + ty;
 405                 fiz4             = fiz4 + tz;
 406                 faction[j3+9]    = fjx4 - tx;
 407                 faction[j3+10]   = fjy4 - ty;
 408                 faction[j3+11]   = fjz4 - tz;
 409             }
 410
 411             faction[ii3+0]   = faction[ii3+0] + fix1;
 412             faction[ii3+1]   = faction[ii3+1] + fiy1;
 413             faction[ii3+2]   = faction[ii3+2] + fiz1;
 414             faction[ii3+3]   = faction[ii3+3] + fix2;
 415             faction[ii3+4]   = faction[ii3+4] + fiy2;
 416             faction[ii3+5]   = faction[ii3+5] + fiz2;
 417             faction[ii3+6]   = faction[ii3+6] + fix3;
 418             faction[ii3+7]   = faction[ii3+7] + fiy3;
 419             faction[ii3+8]   = faction[ii3+8] + fiz3;
 420             faction[ii3+9]   = faction[ii3+9] + fix4;
 421             faction[ii3+10]  = faction[ii3+10] + fiy4;
 422             faction[ii3+11]  = faction[ii3+11] + fiz4;
 423             fshift[is3]      = fshift[is3]+fix1+fix2+fix3+fix4;
 424             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3+fiy4;
 425             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3+fiz4;
 426             ggid             = gid[n];
 427             Vc[ggid]         = Vc[ggid] + vctot;
 428             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 429             ninner           = ninner + nj1 - nj0;
 430         }
 431
 432         nouter           = nouter + nn1 - nn0;
 433     }
 434     while (nn1<nri);
 435
 436     *outeriter       = nouter;
 437     *inneriter       = ninner;
 438 }
 439
 440
 441
 442
 443
 444 /*
 445  * Gromacs nonbonded kernel nb_kernel114_adress_ex
 446  * Coulomb interaction:     Normal Coulomb
 447  * VdW interaction:         Lennard-Jones
 448  * water optimization:      pairs of TIP4P interactions
 449  * Calculate forces:        yes
 450  */
 451 void nb_kernel114_adress_ex(
 452                     int *           p_nri,
 453                     int *           iinr,
 454                     int *           jindex,
 455                     int *           jjnr,
 456                     int *           shift,
 457                     real *         shiftvec,
 458                     real *         fshift,
 459                     int *           gid,
 460                     real *         pos,
 461                     real *         faction,
 462                     real *         charge,
 463                     real *         p_facel,
 464                     real *         p_krf,
 465                     real *         p_crf,
 466                     real *         Vc,
 467                     int *           type,
 468                     int *           p_ntype,
 469                     real *         vdwparam,
 470                     real *         Vvdw,
 471                     real *         p_tabscale,
 472                     real *         VFtab,
 473                     real *         invsqrta,
 474                     real *         dvda,
 475                     real *         p_gbtabscale,
 476                     real *         GBtab,
 477                     int *           p_nthreads,
 478                     int *           count,
 479                     void *          mtx,
 480                     int *           outeriter,
 481                     int *           inneriter,
 482                     real           force_cap,
 483                     real *         wf)
 484 {
 485     int           nri,ntype,nthreads;
 486     real         facel,krf,crf,tabscale,gbtabscale;
 487     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
 488     int           nn0,nn1,nouter,ninner;
 489     real         shX,shY,shZ;
 490     real         fscal,tx,ty,tz;
 491     real         rinvsq;
 492     real         qq,vcoul,vctot;
 493     int           tj;
 494     real         rinvsix;
 495     real         Vvdw6,Vvdwtot;
 496     real         Vvdw12;
 497     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
 498     real         ix2,iy2,iz2,fix2,fiy2,fiz2;
 499     real         ix3,iy3,iz3,fix3,fiy3,fiz3;
 500     real         ix4,iy4,iz4,fix4,fiy4,fiz4;
 501     real         jx1,jy1,jz1;
 502     real         jx2,jy2,jz2,fjx2,fjy2,fjz2;
 503     real         jx3,jy3,jz3,fjx3,fjy3,fjz3;
 504     real         jx4,jy4,jz4,fjx4,fjy4,fjz4;
 505     real         dx11,dy11,dz11,rsq11;
 506     real         dx22,dy22,dz22,rsq22,rinv22;
 507     real         dx23,dy23,dz23,rsq23,rinv23;
 508     real         dx24,dy24,dz24,rsq24,rinv24;
 509     real         dx32,dy32,dz32,rsq32,rinv32;
 510     real         dx33,dy33,dz33,rsq33,rinv33;
 511     real         dx34,dy34,dz34,rsq34,rinv34;
 512     real         dx42,dy42,dz42,rsq42,rinv42;
 513     real         dx43,dy43,dz43,rsq43,rinv43;
 514     real         dx44,dy44,dz44,rsq44,rinv44;
 515     real         qH,qM,qqMM,qqMH,qqHH;
 516     real         c6,c12;
 517     real         weight_cg1, weight_cg2, weight_product;
 518     real         hybscal;
 519
 520     nri              = *p_nri;
 521     ntype            = *p_ntype;
 522     nthreads         = *p_nthreads;
 523     facel            = *p_facel;
 524     krf              = *p_krf;
 525     crf              = *p_crf;
 526     tabscale         = *p_tabscale;
 527     ii               = iinr[0];
 528     qH               = charge[ii+1];
 529     qM               = charge[ii+3];
 530     qqMM             = facel*qM*qM;
 531     qqMH             = facel*qM*qH;
 532     qqHH             = facel*qH*qH;
 533     tj               = 2*(ntype+1)*type[ii];
 534     c6               = vdwparam[tj];
 535     c12              = vdwparam[tj+1];
 536
 537     nouter           = 0;
 538     ninner           = 0;
 539
 540     do
 541     {
 542         #ifdef GMX_THREAD_SHM_FDECOMP
 543         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 544         nn0              = *count;
 545         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 546         *count           = nn1;
 547         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 548         if(nn1>nri) nn1=nri;
 549         #else
 550         nn0 = 0;
 551         nn1 = nri;
 552         #endif
 553
 554         for(n=nn0; (n<nn1); n++)
 555         {
 556             is3              = 3*shift[n];
 557             shX              = shiftvec[is3];
 558             shY              = shiftvec[is3+1];
 559             shZ              = shiftvec[is3+2];
 560             nj0              = jindex[n];
 561             nj1              = jindex[n+1];
 562             ii               = iinr[n];
 563             ii3              = 3*ii;
 564             ix1              = shX + pos[ii3+0];
 565             iy1              = shY + pos[ii3+1];
 566             iz1              = shZ + pos[ii3+2];
 567             ix2              = shX + pos[ii3+3];
 568             iy2              = shY + pos[ii3+4];
 569             iz2              = shZ + pos[ii3+5];
 570             ix3              = shX + pos[ii3+6];
 571             iy3              = shY + pos[ii3+7];
 572             iz3              = shZ + pos[ii3+8];
 573             ix4              = shX + pos[ii3+9];
 574             iy4              = shY + pos[ii3+10];
 575             iz4              = shZ + pos[ii3+11];
 576             weight_cg1       = wf[ii];
 577             vctot            = 0;
 578             Vvdwtot          = 0;
 579             fix1             = 0;
 580             fiy1             = 0;
 581             fiz1             = 0;
 582             fix2             = 0;
 583             fiy2             = 0;
 584             fiz2             = 0;
 585             fix3             = 0;
 586             fiy3             = 0;
 587             fiz3             = 0;
 588             fix4             = 0;
 589             fiy4             = 0;
 590             fiz4             = 0;
 591
 592             for(k=nj0; (k<nj1); k++)
 593             {
 594                 jnr              = jjnr[k];
 595                 weight_cg2       = wf[jnr];
 596                 weight_product   = weight_cg1*weight_cg2;
 597                 if (weight_product < ALMOST_ZERO) {
 598                 /* force is zero, skip this molecule */
 599                  continue;
 600                 }
 601                 else if (weight_product >= ALMOST_ONE)
 602                 {
 603                        hybscal = 1.0;
 604                 }
 605                 else
 606                 {
 607                    hybscal = weight_product;
 608                 }
 609                 j3               = 3*jnr;
 610                 jx1              = pos[j3+0];
 611                 jy1              = pos[j3+1];
 612                 jz1              = pos[j3+2];
 613                 jx2              = pos[j3+3];
 614                 jy2              = pos[j3+4];
 615                 jz2              = pos[j3+5];
 616                 jx3              = pos[j3+6];
 617                 jy3              = pos[j3+7];
 618                 jz3              = pos[j3+8];
 619                 jx4              = pos[j3+9];
 620                 jy4              = pos[j3+10];
 621                 jz4              = pos[j3+11];
 622                 dx11             = ix1 - jx1;
 623                 dy11             = iy1 - jy1;
 624                 dz11             = iz1 - jz1;
 625                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 626                 dx22             = ix2 - jx2;
 627                 dy22             = iy2 - jy2;
 628                 dz22             = iz2 - jz2;
 629                 rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 630                 dx23             = ix2 - jx3;
 631                 dy23             = iy2 - jy3;
 632                 dz23             = iz2 - jz3;
 633                 rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 634                 dx24             = ix2 - jx4;
 635                 dy24             = iy2 - jy4;
 636                 dz24             = iz2 - jz4;
 637                 rsq24            = dx24*dx24+dy24*dy24+dz24*dz24;
 638                 dx32             = ix3 - jx2;
 639                 dy32             = iy3 - jy2;
 640                 dz32             = iz3 - jz2;
 641                 rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 642                 dx33             = ix3 - jx3;
 643                 dy33             = iy3 - jy3;
 644                 dz33             = iz3 - jz3;
 645                 rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 646                 dx34             = ix3 - jx4;
 647                 dy34             = iy3 - jy4;
 648                 dz34             = iz3 - jz4;
 649                 rsq34            = dx34*dx34+dy34*dy34+dz34*dz34;
 650                 dx42             = ix4 - jx2;
 651                 dy42             = iy4 - jy2;
 652                 dz42             = iz4 - jz2;
 653                 rsq42            = dx42*dx42+dy42*dy42+dz42*dz42;
 654                 dx43             = ix4 - jx3;
 655                 dy43             = iy4 - jy3;
 656                 dz43             = iz4 - jz3;
 657                 rsq43            = dx43*dx43+dy43*dy43+dz43*dz43;
 658                 dx44             = ix4 - jx4;
 659                 dy44             = iy4 - jy4;
 660                 dz44             = iz4 - jz4;
 661                 rsq44            = dx44*dx44+dy44*dy44+dz44*dz44;
 662                 rinvsq           = 1.0/rsq11;
 663                 rinv22           = 1.0/sqrt(rsq22);
 664                 rinv23           = 1.0/sqrt(rsq23);
 665                 rinv24           = 1.0/sqrt(rsq24);
 666                 rinv32           = 1.0/sqrt(rsq32);
 667                 rinv33           = 1.0/sqrt(rsq33);
 668                 rinv34           = 1.0/sqrt(rsq34);
 669                 rinv42           = 1.0/sqrt(rsq42);
 670                 rinv43           = 1.0/sqrt(rsq43);
 671                 rinv44           = 1.0/sqrt(rsq44);
 672                 rinvsix          = rinvsq*rinvsq*rinvsq;
 673                 Vvdw6            = c6*rinvsix;
 674                 Vvdw12           = c12*rinvsix*rinvsix;
 675                 Vvdwtot          = Vvdwtot+Vvdw12-Vvdw6;
 676                 fscal            = (12.0*Vvdw12-6.0*Vvdw6)*rinvsq;
 677                 fscal *= hybscal;
 678                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 679                 fscal=force_cap*fscal/fabs(fscal);
 680                 }
 681                 tx               = fscal*dx11;
 682                 ty               = fscal*dy11;
 683                 tz               = fscal*dz11;
 684                 fix1             = fix1 + tx;
 685                 fiy1             = fiy1 + ty;
 686                 fiz1             = fiz1 + tz;
 687                 faction[j3+0]    = faction[j3+0] - tx;
 688                 faction[j3+1]    = faction[j3+1] - ty;
 689                 faction[j3+2]    = faction[j3+2] - tz;
 690                 qq               = qqHH;
 691                 rinvsq           = rinv22*rinv22;
 692                 vcoul            = qq*rinv22;
 693                 vctot            = vctot+vcoul;
 694                 fscal            = (vcoul)*rinvsq;
 695                 fscal *= hybscal;
 696                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 697                 fscal=force_cap*fscal/fabs(fscal);
 698                 }
 699                 tx               = fscal*dx22;
 700                 ty               = fscal*dy22;
 701                 tz               = fscal*dz22;
 702                 fix2             = fix2 + tx;
 703                 fiy2             = fiy2 + ty;
 704                 fiz2             = fiz2 + tz;
 705                 fjx2             = faction[j3+3] - tx;
 706                 fjy2             = faction[j3+4] - ty;
 707                 fjz2             = faction[j3+5] - tz;
 708                 qq               = qqHH;
 709                 rinvsq           = rinv23*rinv23;
 710                 vcoul            = qq*rinv23;
 711                 vctot            = vctot+vcoul;
 712                 fscal            = (vcoul)*rinvsq;
 713                 fscal *= hybscal;
 714                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 715                 fscal=force_cap*fscal/fabs(fscal);
 716                 }
 717                 tx               = fscal*dx23;
 718                 ty               = fscal*dy23;
 719                 tz               = fscal*dz23;
 720                 fix2             = fix2 + tx;
 721                 fiy2             = fiy2 + ty;
 722                 fiz2             = fiz2 + tz;
 723                 fjx3             = faction[j3+6] - tx;
 724                 fjy3             = faction[j3+7] - ty;
 725                 fjz3             = faction[j3+8] - tz;
 726                 qq               = qqMH;
 727                 rinvsq           = rinv24*rinv24;
 728                 vcoul            = qq*rinv24;
 729                 vctot            = vctot+vcoul;
 730                 fscal            = (vcoul)*rinvsq;
 731                 fscal *= hybscal;
 732                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 733                 fscal=force_cap*fscal/fabs(fscal);
 734                 }
 735                 tx               = fscal*dx24;
 736                 ty               = fscal*dy24;
 737                 tz               = fscal*dz24;
 738                 fix2             = fix2 + tx;
 739                 fiy2             = fiy2 + ty;
 740                 fiz2             = fiz2 + tz;
 741                 fjx4             = faction[j3+9] - tx;
 742                 fjy4             = faction[j3+10] - ty;
 743                 fjz4             = faction[j3+11] - tz;
 744                 qq               = qqHH;
 745                 rinvsq           = rinv32*rinv32;
 746                 vcoul            = qq*rinv32;
 747                 vctot            = vctot+vcoul;
 748                 fscal            = (vcoul)*rinvsq;
 749                 fscal *= hybscal;
 750                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 751                 fscal=force_cap*fscal/fabs(fscal);
 752                 }
 753                 tx               = fscal*dx32;
 754                 ty               = fscal*dy32;
 755                 tz               = fscal*dz32;
 756                 fix3             = fix3 + tx;
 757                 fiy3             = fiy3 + ty;
 758                 fiz3             = fiz3 + tz;
 759                 fjx2             = fjx2 - tx;
 760                 fjy2             = fjy2 - ty;
 761                 fjz2             = fjz2 - tz;
 762                 qq               = qqHH;
 763                 rinvsq           = rinv33*rinv33;
 764                 vcoul            = qq*rinv33;
 765                 vctot            = vctot+vcoul;
 766                 fscal            = (vcoul)*rinvsq;
 767                 fscal *= hybscal;
 768                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 769                 fscal=force_cap*fscal/fabs(fscal);
 770                 }
 771                 tx               = fscal*dx33;
 772                 ty               = fscal*dy33;
 773                 tz               = fscal*dz33;
 774                 fix3             = fix3 + tx;
 775                 fiy3             = fiy3 + ty;
 776                 fiz3             = fiz3 + tz;
 777                 fjx3             = fjx3 - tx;
 778                 fjy3             = fjy3 - ty;
 779                 fjz3             = fjz3 - tz;
 780                 qq               = qqMH;
 781                 rinvsq           = rinv34*rinv34;
 782                 vcoul            = qq*rinv34;
 783                 vctot            = vctot+vcoul;
 784                 fscal            = (vcoul)*rinvsq;
 785                 fscal *= hybscal;
 786                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 787                 fscal=force_cap*fscal/fabs(fscal);
 788                 }
 789                 tx               = fscal*dx34;
 790                 ty               = fscal*dy34;
 791                 tz               = fscal*dz34;
 792                 fix3             = fix3 + tx;
 793                 fiy3             = fiy3 + ty;
 794                 fiz3             = fiz3 + tz;
 795                 fjx4             = fjx4 - tx;
 796                 fjy4             = fjy4 - ty;
 797                 fjz4             = fjz4 - tz;
 798                 qq               = qqMH;
 799                 rinvsq           = rinv42*rinv42;
 800                 vcoul            = qq*rinv42;
 801                 vctot            = vctot+vcoul;
 802                 fscal            = (vcoul)*rinvsq;
 803                 fscal *= hybscal;
 804                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 805                 fscal=force_cap*fscal/fabs(fscal);
 806                 }
 807                 tx               = fscal*dx42;
 808                 ty               = fscal*dy42;
 809                 tz               = fscal*dz42;
 810                 fix4             = fix4 + tx;
 811                 fiy4             = fiy4 + ty;
 812                 fiz4             = fiz4 + tz;
 813                 faction[j3+3]    = fjx2 - tx;
 814                 faction[j3+4]    = fjy2 - ty;
 815                 faction[j3+5]    = fjz2 - tz;
 816                 qq               = qqMH;
 817                 rinvsq           = rinv43*rinv43;
 818                 vcoul            = qq*rinv43;
 819                 vctot            = vctot+vcoul;
 820                 fscal            = (vcoul)*rinvsq;
 821                 fscal *= hybscal;
 822                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 823                 fscal=force_cap*fscal/fabs(fscal);
 824                 }
 825                 tx               = fscal*dx43;
 826                 ty               = fscal*dy43;
 827                 tz               = fscal*dz43;
 828                 fix4             = fix4 + tx;
 829                 fiy4             = fiy4 + ty;
 830                 fiz4             = fiz4 + tz;
 831                 faction[j3+6]    = fjx3 - tx;
 832                 faction[j3+7]    = fjy3 - ty;
 833                 faction[j3+8]    = fjz3 - tz;
 834                 qq               = qqMM;
 835                 rinvsq           = rinv44*rinv44;
 836                 vcoul            = qq*rinv44;
 837                 vctot            = vctot+vcoul;
 838                 fscal            = (vcoul)*rinvsq;
 839                 fscal *= hybscal;
 840                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 841                 fscal=force_cap*fscal/fabs(fscal);
 842                 }
 843                 tx               = fscal*dx44;
 844                 ty               = fscal*dy44;
 845                 tz               = fscal*dz44;
 846                 fix4             = fix4 + tx;
 847                 fiy4             = fiy4 + ty;
 848                 fiz4             = fiz4 + tz;
 849                 faction[j3+9]    = fjx4 - tx;
 850                 faction[j3+10]   = fjy4 - ty;
 851                 faction[j3+11]   = fjz4 - tz;
 852             }
 853
 854             faction[ii3+0]   = faction[ii3+0] + fix1;
 855             faction[ii3+1]   = faction[ii3+1] + fiy1;
 856             faction[ii3+2]   = faction[ii3+2] + fiz1;
 857             faction[ii3+3]   = faction[ii3+3] + fix2;
 858             faction[ii3+4]   = faction[ii3+4] + fiy2;
 859             faction[ii3+5]   = faction[ii3+5] + fiz2;
 860             faction[ii3+6]   = faction[ii3+6] + fix3;
 861             faction[ii3+7]   = faction[ii3+7] + fiy3;
 862             faction[ii3+8]   = faction[ii3+8] + fiz3;
 863             faction[ii3+9]   = faction[ii3+9] + fix4;
 864             faction[ii3+10]  = faction[ii3+10] + fiy4;
 865             faction[ii3+11]  = faction[ii3+11] + fiz4;
 866             fshift[is3]      = fshift[is3]+fix1+fix2+fix3+fix4;
 867             fshift[is3+1]    = fshift[is3+1]+fiy1+fiy2+fiy3+fiy4;
 868             fshift[is3+2]    = fshift[is3+2]+fiz1+fiz2+fiz3+fiz4;
 869             ggid             = gid[n];
 870             Vc[ggid]         = Vc[ggid] + vctot;
 871             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 872             ninner           = ninner + nj1 - nj0;
 873         }
 874
 875         nouter           = nouter + nn1 - nn0;
 876     }
 877     while (nn1<nri);
 878
 879     *outeriter       = nouter;
 880     *inneriter       = ninner;
 881 }
 882
 883