src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              nvdwtype;
  70     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  71     int              *vdwtype;
  72     real             *vdwparam;
  73     int              vfitab;
  74     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  75     real             *vftab;
  76
  77     x                = xx[0];
  78     f                = ff[0];
  79
  80     nri              = nlist->nri;
  81     iinr             = nlist->iinr;
  82     jindex           = nlist->jindex;
  83     jjnr             = nlist->jjnr;
  84     shiftidx         = nlist->shift;
  85     gid              = nlist->gid;
  86     shiftvec         = fr->shift_vec[0];
  87     fshift           = fr->fshift[0];
  88     facel            = fr->epsfac;
  89     charge           = mdatoms->chargeA;
  90     krf              = fr->ic->k_rf;
  91     krf2             = krf*2.0;
  92     crf              = fr->ic->c_rf;
  93     nvdwtype         = fr->ntype;
  94     vdwparam         = fr->nbfp;
  95     vdwtype          = mdatoms->typeA;
  96
  97     vftab            = kernel_data->table_vdw->data;
  98     vftabscale       = kernel_data->table_vdw->scale;
  99
 100     /* Setup water-specific parameters */
 101     inr              = nlist->iinr[0];
 102     iq0              = facel*charge[inr+0];
 103     iq1              = facel*charge[inr+1];
 104     iq2              = facel*charge[inr+2];
 105     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 106
 107     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 108     rcutoff          = fr->rcoulomb;
 109     rcutoff2         = rcutoff*rcutoff;
 110
 111     outeriter        = 0;
 112     inneriter        = 0;
 113
 114     /* Start outer loop over neighborlists */
 115     for(iidx=0; iidx<nri; iidx++)
 116     {
 117         /* Load shift vector for this list */
 118         i_shift_offset   = DIM*shiftidx[iidx];
 119         shX              = shiftvec[i_shift_offset+XX];
 120         shY              = shiftvec[i_shift_offset+YY];
 121         shZ              = shiftvec[i_shift_offset+ZZ];
 122
 123         /* Load limits for loop over neighbors */
 124         j_index_start    = jindex[iidx];
 125         j_index_end      = jindex[iidx+1];
 126
 127         /* Get outer coordinate index */
 128         inr              = iinr[iidx];
 129         i_coord_offset   = DIM*inr;
 130
 131         /* Load i particle coords and add shift vector */
 132         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 133         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 134         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 135         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 136         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 137         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 138         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 139         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 140         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 141
 142         fix0             = 0.0;
 143         fiy0             = 0.0;
 144         fiz0             = 0.0;
 145         fix1             = 0.0;
 146         fiy1             = 0.0;
 147         fiz1             = 0.0;
 148         fix2             = 0.0;
 149         fiy2             = 0.0;
 150         fiz2             = 0.0;
 151
 152         /* Reset potential sums */
 153         velecsum         = 0.0;
 154         vvdwsum          = 0.0;
 155
 156         /* Start inner kernel loop */
 157         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 158         {
 159             /* Get j neighbor index, and coordinate index */
 160             jnr              = jjnr[jidx];
 161             j_coord_offset   = DIM*jnr;
 162
 163             /* load j atom coordinates */
 164             jx0              = x[j_coord_offset+DIM*0+XX];
 165             jy0              = x[j_coord_offset+DIM*0+YY];
 166             jz0              = x[j_coord_offset+DIM*0+ZZ];
 167
 168             /* Calculate displacement vector */
 169             dx00             = ix0 - jx0;
 170             dy00             = iy0 - jy0;
 171             dz00             = iz0 - jz0;
 172             dx10             = ix1 - jx0;
 173             dy10             = iy1 - jy0;
 174             dz10             = iz1 - jz0;
 175             dx20             = ix2 - jx0;
 176             dy20             = iy2 - jy0;
 177             dz20             = iz2 - jz0;
 178
 179             /* Calculate squared distance and things based on it */
 180             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 181             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 182             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 183
 184             rinv00           = gmx_invsqrt(rsq00);
 185             rinv10           = gmx_invsqrt(rsq10);
 186             rinv20           = gmx_invsqrt(rsq20);
 187
 188             rinvsq00         = rinv00*rinv00;
 189             rinvsq10         = rinv10*rinv10;
 190             rinvsq20         = rinv20*rinv20;
 191
 192             /* Load parameters for j particles */
 193             jq0              = charge[jnr+0];
 194             vdwjidx0         = 2*vdwtype[jnr+0];
 195
 196             /**************************
 197              * CALCULATE INTERACTIONS *
 198              **************************/
 199
 200             if (rsq00<rcutoff2)
 201             {
 202
 203             r00              = rsq00*rinv00;
 204
 205             qq00             = iq0*jq0;
 206             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 207             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 208
 209             /* Calculate table index by multiplying r with table scale and truncate to integer */
 210             rt               = r00*vftabscale;
 211             vfitab           = rt;
 212             vfeps            = rt-vfitab;
 213             vfitab           = 2*4*vfitab;
 214
 215             /* REACTION-FIELD ELECTROSTATICS */
 216             velec            = qq00*(rinv00+krf*rsq00-crf);
 217             felec            = qq00*(rinv00*rinvsq00-krf2);
 218
 219             /* CUBIC SPLINE TABLE DISPERSION */
 220             vfitab          += 0;
 221             Y                = vftab[vfitab];
 222             F                = vftab[vfitab+1];
 223             Geps             = vfeps*vftab[vfitab+2];
 224             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 225             Fp               = F+Geps+Heps2;
 226             VV               = Y+vfeps*Fp;
 227             vvdw6            = c6_00*VV;
 228             FF               = Fp+Geps+2.0*Heps2;
 229             fvdw6            = c6_00*FF;
 230
 231             /* CUBIC SPLINE TABLE REPULSION */
 232             Y                = vftab[vfitab+4];
 233             F                = vftab[vfitab+5];
 234             Geps             = vfeps*vftab[vfitab+6];
 235             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 236             Fp               = F+Geps+Heps2;
 237             VV               = Y+vfeps*Fp;
 238             vvdw12           = c12_00*VV;
 239             FF               = Fp+Geps+2.0*Heps2;
 240             fvdw12           = c12_00*FF;
 241             vvdw             = vvdw12+vvdw6;
 242             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 243
 244             /* Update potential sums from outer loop */
 245             velecsum        += velec;
 246             vvdwsum         += vvdw;
 247
 248             fscal            = felec+fvdw;
 249
 250             /* Calculate temporary vectorial force */
 251             tx               = fscal*dx00;
 252             ty               = fscal*dy00;
 253             tz               = fscal*dz00;
 254
 255             /* Update vectorial force */
 256             fix0            += tx;
 257             fiy0            += ty;
 258             fiz0            += tz;
 259             f[j_coord_offset+DIM*0+XX] -= tx;
 260             f[j_coord_offset+DIM*0+YY] -= ty;
 261             f[j_coord_offset+DIM*0+ZZ] -= tz;
 262
 263             }
 264
 265             /**************************
 266              * CALCULATE INTERACTIONS *
 267              **************************/
 268
 269             if (rsq10<rcutoff2)
 270             {
 271
 272             qq10             = iq1*jq0;
 273
 274             /* REACTION-FIELD ELECTROSTATICS */
 275             velec            = qq10*(rinv10+krf*rsq10-crf);
 276             felec            = qq10*(rinv10*rinvsq10-krf2);
 277
 278             /* Update potential sums from outer loop */
 279             velecsum        += velec;
 280
 281             fscal            = felec;
 282
 283             /* Calculate temporary vectorial force */
 284             tx               = fscal*dx10;
 285             ty               = fscal*dy10;
 286             tz               = fscal*dz10;
 287
 288             /* Update vectorial force */
 289             fix1            += tx;
 290             fiy1            += ty;
 291             fiz1            += tz;
 292             f[j_coord_offset+DIM*0+XX] -= tx;
 293             f[j_coord_offset+DIM*0+YY] -= ty;
 294             f[j_coord_offset+DIM*0+ZZ] -= tz;
 295
 296             }
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             if (rsq20<rcutoff2)
 303             {
 304
 305             qq20             = iq2*jq0;
 306
 307             /* REACTION-FIELD ELECTROSTATICS */
 308             velec            = qq20*(rinv20+krf*rsq20-crf);
 309             felec            = qq20*(rinv20*rinvsq20-krf2);
 310
 311             /* Update potential sums from outer loop */
 312             velecsum        += velec;
 313
 314             fscal            = felec;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = fscal*dx20;
 318             ty               = fscal*dy20;
 319             tz               = fscal*dz20;
 320
 321             /* Update vectorial force */
 322             fix2            += tx;
 323             fiy2            += ty;
 324             fiz2            += tz;
 325             f[j_coord_offset+DIM*0+XX] -= tx;
 326             f[j_coord_offset+DIM*0+YY] -= ty;
 327             f[j_coord_offset+DIM*0+ZZ] -= tz;
 328
 329             }
 330
 331             /* Inner loop uses 130 flops */
 332         }
 333         /* End of innermost loop */
 334
 335         tx = ty = tz = 0;
 336         f[i_coord_offset+DIM*0+XX] += fix0;
 337         f[i_coord_offset+DIM*0+YY] += fiy0;
 338         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 339         tx                         += fix0;
 340         ty                         += fiy0;
 341         tz                         += fiz0;
 342         f[i_coord_offset+DIM*1+XX] += fix1;
 343         f[i_coord_offset+DIM*1+YY] += fiy1;
 344         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 345         tx                         += fix1;
 346         ty                         += fiy1;
 347         tz                         += fiz1;
 348         f[i_coord_offset+DIM*2+XX] += fix2;
 349         f[i_coord_offset+DIM*2+YY] += fiy2;
 350         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 351         tx                         += fix2;
 352         ty                         += fiy2;
 353         tz                         += fiz2;
 354         fshift[i_shift_offset+XX]  += tx;
 355         fshift[i_shift_offset+YY]  += ty;
 356         fshift[i_shift_offset+ZZ]  += tz;
 357
 358         ggid                        = gid[iidx];
 359         /* Update potential energies */
 360         kernel_data->energygrp_elec[ggid] += velecsum;
 361         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 362
 363         /* Increment number of inner iterations */
 364         inneriter                  += j_index_end - j_index_start;
 365
 366         /* Outer loop uses 32 flops */
 367     }
 368
 369     /* Increment number of outer iterations */
 370     outeriter        += nri;
 371
 372     /* Update outer/inner flops */
 373
 374     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*130);
 375 }
 376 /*
 377  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_c
 378  * Electrostatics interaction: ReactionField
 379  * VdW interaction:            CubicSplineTable
 380  * Geometry:                   Water3-Particle
 381  * Calculate force/pot:        Force
 382  */
 383 void
 384 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_c
 385                     (t_nblist * gmx_restrict                nlist,
 386                      rvec * gmx_restrict                    xx,
 387                      rvec * gmx_restrict                    ff,
 388                      t_forcerec * gmx_restrict              fr,
 389                      t_mdatoms * gmx_restrict               mdatoms,
 390                      nb_kernel_data_t * gmx_restrict        kernel_data,
 391                      t_nrnb * gmx_restrict                  nrnb)
 392 {
 393     int              i_shift_offset,i_coord_offset,j_coord_offset;
 394     int              j_index_start,j_index_end;
 395     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 396     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 397     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 398     real             *shiftvec,*fshift,*x,*f;
 399     int              vdwioffset0;
 400     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 401     int              vdwioffset1;
 402     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 403     int              vdwioffset2;
 404     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 405     int              vdwjidx0;
 406     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 407     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 408     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 409     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 410     real             velec,felec,velecsum,facel,crf,krf,krf2;
 411     real             *charge;
 412     int              nvdwtype;
 413     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 414     int              *vdwtype;
 415     real             *vdwparam;
 416     int              vfitab;
 417     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 418     real             *vftab;
 419
 420     x                = xx[0];
 421     f                = ff[0];
 422
 423     nri              = nlist->nri;
 424     iinr             = nlist->iinr;
 425     jindex           = nlist->jindex;
 426     jjnr             = nlist->jjnr;
 427     shiftidx         = nlist->shift;
 428     gid              = nlist->gid;
 429     shiftvec         = fr->shift_vec[0];
 430     fshift           = fr->fshift[0];
 431     facel            = fr->epsfac;
 432     charge           = mdatoms->chargeA;
 433     krf              = fr->ic->k_rf;
 434     krf2             = krf*2.0;
 435     crf              = fr->ic->c_rf;
 436     nvdwtype         = fr->ntype;
 437     vdwparam         = fr->nbfp;
 438     vdwtype          = mdatoms->typeA;
 439
 440     vftab            = kernel_data->table_vdw->data;
 441     vftabscale       = kernel_data->table_vdw->scale;
 442
 443     /* Setup water-specific parameters */
 444     inr              = nlist->iinr[0];
 445     iq0              = facel*charge[inr+0];
 446     iq1              = facel*charge[inr+1];
 447     iq2              = facel*charge[inr+2];
 448     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 449
 450     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 451     rcutoff          = fr->rcoulomb;
 452     rcutoff2         = rcutoff*rcutoff;
 453
 454     outeriter        = 0;
 455     inneriter        = 0;
 456
 457     /* Start outer loop over neighborlists */
 458     for(iidx=0; iidx<nri; iidx++)
 459     {
 460         /* Load shift vector for this list */
 461         i_shift_offset   = DIM*shiftidx[iidx];
 462         shX              = shiftvec[i_shift_offset+XX];
 463         shY              = shiftvec[i_shift_offset+YY];
 464         shZ              = shiftvec[i_shift_offset+ZZ];
 465
 466         /* Load limits for loop over neighbors */
 467         j_index_start    = jindex[iidx];
 468         j_index_end      = jindex[iidx+1];
 469
 470         /* Get outer coordinate index */
 471         inr              = iinr[iidx];
 472         i_coord_offset   = DIM*inr;
 473
 474         /* Load i particle coords and add shift vector */
 475         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 476         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 477         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 478         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 479         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 480         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 481         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 482         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 483         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 484
 485         fix0             = 0.0;
 486         fiy0             = 0.0;
 487         fiz0             = 0.0;
 488         fix1             = 0.0;
 489         fiy1             = 0.0;
 490         fiz1             = 0.0;
 491         fix2             = 0.0;
 492         fiy2             = 0.0;
 493         fiz2             = 0.0;
 494
 495         /* Start inner kernel loop */
 496         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 497         {
 498             /* Get j neighbor index, and coordinate index */
 499             jnr              = jjnr[jidx];
 500             j_coord_offset   = DIM*jnr;
 501
 502             /* load j atom coordinates */
 503             jx0              = x[j_coord_offset+DIM*0+XX];
 504             jy0              = x[j_coord_offset+DIM*0+YY];
 505             jz0              = x[j_coord_offset+DIM*0+ZZ];
 506
 507             /* Calculate displacement vector */
 508             dx00             = ix0 - jx0;
 509             dy00             = iy0 - jy0;
 510             dz00             = iz0 - jz0;
 511             dx10             = ix1 - jx0;
 512             dy10             = iy1 - jy0;
 513             dz10             = iz1 - jz0;
 514             dx20             = ix2 - jx0;
 515             dy20             = iy2 - jy0;
 516             dz20             = iz2 - jz0;
 517
 518             /* Calculate squared distance and things based on it */
 519             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 520             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 521             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 522
 523             rinv00           = gmx_invsqrt(rsq00);
 524             rinv10           = gmx_invsqrt(rsq10);
 525             rinv20           = gmx_invsqrt(rsq20);
 526
 527             rinvsq00         = rinv00*rinv00;
 528             rinvsq10         = rinv10*rinv10;
 529             rinvsq20         = rinv20*rinv20;
 530
 531             /* Load parameters for j particles */
 532             jq0              = charge[jnr+0];
 533             vdwjidx0         = 2*vdwtype[jnr+0];
 534
 535             /**************************
 536              * CALCULATE INTERACTIONS *
 537              **************************/
 538
 539             if (rsq00<rcutoff2)
 540             {
 541
 542             r00              = rsq00*rinv00;
 543
 544             qq00             = iq0*jq0;
 545             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 546             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 547
 548             /* Calculate table index by multiplying r with table scale and truncate to integer */
 549             rt               = r00*vftabscale;
 550             vfitab           = rt;
 551             vfeps            = rt-vfitab;
 552             vfitab           = 2*4*vfitab;
 553
 554             /* REACTION-FIELD ELECTROSTATICS */
 555             felec            = qq00*(rinv00*rinvsq00-krf2);
 556
 557             /* CUBIC SPLINE TABLE DISPERSION */
 558             vfitab          += 0;
 559             F                = vftab[vfitab+1];
 560             Geps             = vfeps*vftab[vfitab+2];
 561             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 562             Fp               = F+Geps+Heps2;
 563             FF               = Fp+Geps+2.0*Heps2;
 564             fvdw6            = c6_00*FF;
 565
 566             /* CUBIC SPLINE TABLE REPULSION */
 567             F                = vftab[vfitab+5];
 568             Geps             = vfeps*vftab[vfitab+6];
 569             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 570             Fp               = F+Geps+Heps2;
 571             FF               = Fp+Geps+2.0*Heps2;
 572             fvdw12           = c12_00*FF;
 573             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 574
 575             fscal            = felec+fvdw;
 576
 577             /* Calculate temporary vectorial force */
 578             tx               = fscal*dx00;
 579             ty               = fscal*dy00;
 580             tz               = fscal*dz00;
 581
 582             /* Update vectorial force */
 583             fix0            += tx;
 584             fiy0            += ty;
 585             fiz0            += tz;
 586             f[j_coord_offset+DIM*0+XX] -= tx;
 587             f[j_coord_offset+DIM*0+YY] -= ty;
 588             f[j_coord_offset+DIM*0+ZZ] -= tz;
 589
 590             }
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             if (rsq10<rcutoff2)
 597             {
 598
 599             qq10             = iq1*jq0;
 600
 601             /* REACTION-FIELD ELECTROSTATICS */
 602             felec            = qq10*(rinv10*rinvsq10-krf2);
 603
 604             fscal            = felec;
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = fscal*dx10;
 608             ty               = fscal*dy10;
 609             tz               = fscal*dz10;
 610
 611             /* Update vectorial force */
 612             fix1            += tx;
 613             fiy1            += ty;
 614             fiz1            += tz;
 615             f[j_coord_offset+DIM*0+XX] -= tx;
 616             f[j_coord_offset+DIM*0+YY] -= ty;
 617             f[j_coord_offset+DIM*0+ZZ] -= tz;
 618
 619             }
 620
 621             /**************************
 622              * CALCULATE INTERACTIONS *
 623              **************************/
 624
 625             if (rsq20<rcutoff2)
 626             {
 627
 628             qq20             = iq2*jq0;
 629
 630             /* REACTION-FIELD ELECTROSTATICS */
 631             felec            = qq20*(rinv20*rinvsq20-krf2);
 632
 633             fscal            = felec;
 634
 635             /* Calculate temporary vectorial force */
 636             tx               = fscal*dx20;
 637             ty               = fscal*dy20;
 638             tz               = fscal*dz20;
 639
 640             /* Update vectorial force */
 641             fix2            += tx;
 642             fiy2            += ty;
 643             fiz2            += tz;
 644             f[j_coord_offset+DIM*0+XX] -= tx;
 645             f[j_coord_offset+DIM*0+YY] -= ty;
 646             f[j_coord_offset+DIM*0+ZZ] -= tz;
 647
 648             }
 649
 650             /* Inner loop uses 107 flops */
 651         }
 652         /* End of innermost loop */
 653
 654         tx = ty = tz = 0;
 655         f[i_coord_offset+DIM*0+XX] += fix0;
 656         f[i_coord_offset+DIM*0+YY] += fiy0;
 657         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 658         tx                         += fix0;
 659         ty                         += fiy0;
 660         tz                         += fiz0;
 661         f[i_coord_offset+DIM*1+XX] += fix1;
 662         f[i_coord_offset+DIM*1+YY] += fiy1;
 663         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 664         tx                         += fix1;
 665         ty                         += fiy1;
 666         tz                         += fiz1;
 667         f[i_coord_offset+DIM*2+XX] += fix2;
 668         f[i_coord_offset+DIM*2+YY] += fiy2;
 669         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 670         tx                         += fix2;
 671         ty                         += fiy2;
 672         tz                         += fiz2;
 673         fshift[i_shift_offset+XX]  += tx;
 674         fshift[i_shift_offset+YY]  += ty;
 675         fshift[i_shift_offset+ZZ]  += tz;
 676
 677         /* Increment number of inner iterations */
 678         inneriter                  += j_index_end - j_index_start;
 679
 680         /* Outer loop uses 30 flops */
 681     }
 682
 683     /* Increment number of outer iterations */
 684     outeriter        += nri;
 685
 686     /* Update outer/inner flops */
 687
 688     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*107);
 689 }