src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_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_ElecCSTab_VdwLJ_GeomW3P1_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_VdwLJ_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     nvdwtype         = fr->ntype;
  91     vdwparam         = fr->nbfp;
  92     vdwtype          = mdatoms->typeA;
  93
  94     vftab            = kernel_data->table_elec->data;
  95     vftabscale       = kernel_data->table_elec->scale;
  96
  97     /* Setup water-specific parameters */
  98     inr              = nlist->iinr[0];
  99     iq0              = facel*charge[inr+0];
 100     iq1              = facel*charge[inr+1];
 101     iq2              = facel*charge[inr+2];
 102     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 103
 104     outeriter        = 0;
 105     inneriter        = 0;
 106
 107     /* Start outer loop over neighborlists */
 108     for(iidx=0; iidx<nri; iidx++)
 109     {
 110         /* Load shift vector for this list */
 111         i_shift_offset   = DIM*shiftidx[iidx];
 112         shX              = shiftvec[i_shift_offset+XX];
 113         shY              = shiftvec[i_shift_offset+YY];
 114         shZ              = shiftvec[i_shift_offset+ZZ];
 115
 116         /* Load limits for loop over neighbors */
 117         j_index_start    = jindex[iidx];
 118         j_index_end      = jindex[iidx+1];
 119
 120         /* Get outer coordinate index */
 121         inr              = iinr[iidx];
 122         i_coord_offset   = DIM*inr;
 123
 124         /* Load i particle coords and add shift vector */
 125         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 126         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 127         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 128         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 129         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 130         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 131         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 132         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 133         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 134
 135         fix0             = 0.0;
 136         fiy0             = 0.0;
 137         fiz0             = 0.0;
 138         fix1             = 0.0;
 139         fiy1             = 0.0;
 140         fiz1             = 0.0;
 141         fix2             = 0.0;
 142         fiy2             = 0.0;
 143         fiz2             = 0.0;
 144
 145         /* Reset potential sums */
 146         velecsum         = 0.0;
 147         vvdwsum          = 0.0;
 148
 149         /* Start inner kernel loop */
 150         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 151         {
 152             /* Get j neighbor index, and coordinate index */
 153             jnr              = jjnr[jidx];
 154             j_coord_offset   = DIM*jnr;
 155
 156             /* load j atom coordinates */
 157             jx0              = x[j_coord_offset+DIM*0+XX];
 158             jy0              = x[j_coord_offset+DIM*0+YY];
 159             jz0              = x[j_coord_offset+DIM*0+ZZ];
 160
 161             /* Calculate displacement vector */
 162             dx00             = ix0 - jx0;
 163             dy00             = iy0 - jy0;
 164             dz00             = iz0 - jz0;
 165             dx10             = ix1 - jx0;
 166             dy10             = iy1 - jy0;
 167             dz10             = iz1 - jz0;
 168             dx20             = ix2 - jx0;
 169             dy20             = iy2 - jy0;
 170             dz20             = iz2 - jz0;
 171
 172             /* Calculate squared distance and things based on it */
 173             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 174             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 175             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 176
 177             rinv00           = gmx_invsqrt(rsq00);
 178             rinv10           = gmx_invsqrt(rsq10);
 179             rinv20           = gmx_invsqrt(rsq20);
 180
 181             rinvsq00         = rinv00*rinv00;
 182
 183             /* Load parameters for j particles */
 184             jq0              = charge[jnr+0];
 185             vdwjidx0         = 2*vdwtype[jnr+0];
 186
 187             /**************************
 188              * CALCULATE INTERACTIONS *
 189              **************************/
 190
 191             r00              = rsq00*rinv00;
 192
 193             qq00             = iq0*jq0;
 194             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 195             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 196
 197             /* Calculate table index by multiplying r with table scale and truncate to integer */
 198             rt               = r00*vftabscale;
 199             vfitab           = rt;
 200             vfeps            = rt-vfitab;
 201             vfitab           = 1*4*vfitab;
 202
 203             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 204             Y                = vftab[vfitab];
 205             F                = vftab[vfitab+1];
 206             Geps             = vfeps*vftab[vfitab+2];
 207             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 208             Fp               = F+Geps+Heps2;
 209             VV               = Y+vfeps*Fp;
 210             velec            = qq00*VV;
 211             FF               = Fp+Geps+2.0*Heps2;
 212             felec            = -qq00*FF*vftabscale*rinv00;
 213
 214             /* LENNARD-JONES DISPERSION/REPULSION */
 215
 216             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 217             vvdw6            = c6_00*rinvsix;
 218             vvdw12           = c12_00*rinvsix*rinvsix;
 219             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 220             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 221
 222             /* Update potential sums from outer loop */
 223             velecsum        += velec;
 224             vvdwsum         += vvdw;
 225
 226             fscal            = felec+fvdw;
 227
 228             /* Calculate temporary vectorial force */
 229             tx               = fscal*dx00;
 230             ty               = fscal*dy00;
 231             tz               = fscal*dz00;
 232
 233             /* Update vectorial force */
 234             fix0            += tx;
 235             fiy0            += ty;
 236             fiz0            += tz;
 237             f[j_coord_offset+DIM*0+XX] -= tx;
 238             f[j_coord_offset+DIM*0+YY] -= ty;
 239             f[j_coord_offset+DIM*0+ZZ] -= tz;
 240
 241             /**************************
 242              * CALCULATE INTERACTIONS *
 243              **************************/
 244
 245             r10              = rsq10*rinv10;
 246
 247             qq10             = iq1*jq0;
 248
 249             /* Calculate table index by multiplying r with table scale and truncate to integer */
 250             rt               = r10*vftabscale;
 251             vfitab           = rt;
 252             vfeps            = rt-vfitab;
 253             vfitab           = 1*4*vfitab;
 254
 255             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 256             Y                = vftab[vfitab];
 257             F                = vftab[vfitab+1];
 258             Geps             = vfeps*vftab[vfitab+2];
 259             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 260             Fp               = F+Geps+Heps2;
 261             VV               = Y+vfeps*Fp;
 262             velec            = qq10*VV;
 263             FF               = Fp+Geps+2.0*Heps2;
 264             felec            = -qq10*FF*vftabscale*rinv10;
 265
 266             /* Update potential sums from outer loop */
 267             velecsum        += velec;
 268
 269             fscal            = felec;
 270
 271             /* Calculate temporary vectorial force */
 272             tx               = fscal*dx10;
 273             ty               = fscal*dy10;
 274             tz               = fscal*dz10;
 275
 276             /* Update vectorial force */
 277             fix1            += tx;
 278             fiy1            += ty;
 279             fiz1            += tz;
 280             f[j_coord_offset+DIM*0+XX] -= tx;
 281             f[j_coord_offset+DIM*0+YY] -= ty;
 282             f[j_coord_offset+DIM*0+ZZ] -= tz;
 283
 284             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             r20              = rsq20*rinv20;
 289
 290             qq20             = iq2*jq0;
 291
 292             /* Calculate table index by multiplying r with table scale and truncate to integer */
 293             rt               = r20*vftabscale;
 294             vfitab           = rt;
 295             vfeps            = rt-vfitab;
 296             vfitab           = 1*4*vfitab;
 297
 298             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 299             Y                = vftab[vfitab];
 300             F                = vftab[vfitab+1];
 301             Geps             = vfeps*vftab[vfitab+2];
 302             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 303             Fp               = F+Geps+Heps2;
 304             VV               = Y+vfeps*Fp;
 305             velec            = qq20*VV;
 306             FF               = Fp+Geps+2.0*Heps2;
 307             felec            = -qq20*FF*vftabscale*rinv20;
 308
 309             /* Update potential sums from outer loop */
 310             velecsum        += velec;
 311
 312             fscal            = felec;
 313
 314             /* Calculate temporary vectorial force */
 315             tx               = fscal*dx20;
 316             ty               = fscal*dy20;
 317             tz               = fscal*dz20;
 318
 319             /* Update vectorial force */
 320             fix2            += tx;
 321             fiy2            += ty;
 322             fiz2            += tz;
 323             f[j_coord_offset+DIM*0+XX] -= tx;
 324             f[j_coord_offset+DIM*0+YY] -= ty;
 325             f[j_coord_offset+DIM*0+ZZ] -= tz;
 326
 327             /* Inner loop uses 139 flops */
 328         }
 329         /* End of innermost loop */
 330
 331         tx = ty = tz = 0;
 332         f[i_coord_offset+DIM*0+XX] += fix0;
 333         f[i_coord_offset+DIM*0+YY] += fiy0;
 334         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 335         tx                         += fix0;
 336         ty                         += fiy0;
 337         tz                         += fiz0;
 338         f[i_coord_offset+DIM*1+XX] += fix1;
 339         f[i_coord_offset+DIM*1+YY] += fiy1;
 340         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 341         tx                         += fix1;
 342         ty                         += fiy1;
 343         tz                         += fiz1;
 344         f[i_coord_offset+DIM*2+XX] += fix2;
 345         f[i_coord_offset+DIM*2+YY] += fiy2;
 346         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 347         tx                         += fix2;
 348         ty                         += fiy2;
 349         tz                         += fiz2;
 350         fshift[i_shift_offset+XX]  += tx;
 351         fshift[i_shift_offset+YY]  += ty;
 352         fshift[i_shift_offset+ZZ]  += tz;
 353
 354         ggid                        = gid[iidx];
 355         /* Update potential energies */
 356         kernel_data->energygrp_elec[ggid] += velecsum;
 357         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 358
 359         /* Increment number of inner iterations */
 360         inneriter                  += j_index_end - j_index_start;
 361
 362         /* Outer loop uses 32 flops */
 363     }
 364
 365     /* Increment number of outer iterations */
 366     outeriter        += nri;
 367
 368     /* Update outer/inner flops */
 369
 370     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*139);
 371 }
 372 /*
 373  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_c
 374  * Electrostatics interaction: CubicSplineTable
 375  * VdW interaction:            LennardJones
 376  * Geometry:                   Water3-Particle
 377  * Calculate force/pot:        Force
 378  */
 379 void
 380 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_c
 381                     (t_nblist * gmx_restrict                nlist,
 382                      rvec * gmx_restrict                    xx,
 383                      rvec * gmx_restrict                    ff,
 384                      t_forcerec * gmx_restrict              fr,
 385                      t_mdatoms * gmx_restrict               mdatoms,
 386                      nb_kernel_data_t * gmx_restrict        kernel_data,
 387                      t_nrnb * gmx_restrict                  nrnb)
 388 {
 389     int              i_shift_offset,i_coord_offset,j_coord_offset;
 390     int              j_index_start,j_index_end;
 391     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 392     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 393     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 394     real             *shiftvec,*fshift,*x,*f;
 395     int              vdwioffset0;
 396     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 397     int              vdwioffset1;
 398     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 399     int              vdwioffset2;
 400     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 401     int              vdwjidx0;
 402     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 403     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 404     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 405     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 406     real             velec,felec,velecsum,facel,crf,krf,krf2;
 407     real             *charge;
 408     int              nvdwtype;
 409     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 410     int              *vdwtype;
 411     real             *vdwparam;
 412     int              vfitab;
 413     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 414     real             *vftab;
 415
 416     x                = xx[0];
 417     f                = ff[0];
 418
 419     nri              = nlist->nri;
 420     iinr             = nlist->iinr;
 421     jindex           = nlist->jindex;
 422     jjnr             = nlist->jjnr;
 423     shiftidx         = nlist->shift;
 424     gid              = nlist->gid;
 425     shiftvec         = fr->shift_vec[0];
 426     fshift           = fr->fshift[0];
 427     facel            = fr->epsfac;
 428     charge           = mdatoms->chargeA;
 429     nvdwtype         = fr->ntype;
 430     vdwparam         = fr->nbfp;
 431     vdwtype          = mdatoms->typeA;
 432
 433     vftab            = kernel_data->table_elec->data;
 434     vftabscale       = kernel_data->table_elec->scale;
 435
 436     /* Setup water-specific parameters */
 437     inr              = nlist->iinr[0];
 438     iq0              = facel*charge[inr+0];
 439     iq1              = facel*charge[inr+1];
 440     iq2              = facel*charge[inr+2];
 441     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 442
 443     outeriter        = 0;
 444     inneriter        = 0;
 445
 446     /* Start outer loop over neighborlists */
 447     for(iidx=0; iidx<nri; iidx++)
 448     {
 449         /* Load shift vector for this list */
 450         i_shift_offset   = DIM*shiftidx[iidx];
 451         shX              = shiftvec[i_shift_offset+XX];
 452         shY              = shiftvec[i_shift_offset+YY];
 453         shZ              = shiftvec[i_shift_offset+ZZ];
 454
 455         /* Load limits for loop over neighbors */
 456         j_index_start    = jindex[iidx];
 457         j_index_end      = jindex[iidx+1];
 458
 459         /* Get outer coordinate index */
 460         inr              = iinr[iidx];
 461         i_coord_offset   = DIM*inr;
 462
 463         /* Load i particle coords and add shift vector */
 464         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 465         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 466         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 467         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 468         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 469         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 470         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 471         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 472         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 473
 474         fix0             = 0.0;
 475         fiy0             = 0.0;
 476         fiz0             = 0.0;
 477         fix1             = 0.0;
 478         fiy1             = 0.0;
 479         fiz1             = 0.0;
 480         fix2             = 0.0;
 481         fiy2             = 0.0;
 482         fiz2             = 0.0;
 483
 484         /* Start inner kernel loop */
 485         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 486         {
 487             /* Get j neighbor index, and coordinate index */
 488             jnr              = jjnr[jidx];
 489             j_coord_offset   = DIM*jnr;
 490
 491             /* load j atom coordinates */
 492             jx0              = x[j_coord_offset+DIM*0+XX];
 493             jy0              = x[j_coord_offset+DIM*0+YY];
 494             jz0              = x[j_coord_offset+DIM*0+ZZ];
 495
 496             /* Calculate displacement vector */
 497             dx00             = ix0 - jx0;
 498             dy00             = iy0 - jy0;
 499             dz00             = iz0 - jz0;
 500             dx10             = ix1 - jx0;
 501             dy10             = iy1 - jy0;
 502             dz10             = iz1 - jz0;
 503             dx20             = ix2 - jx0;
 504             dy20             = iy2 - jy0;
 505             dz20             = iz2 - jz0;
 506
 507             /* Calculate squared distance and things based on it */
 508             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 509             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 510             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 511
 512             rinv00           = gmx_invsqrt(rsq00);
 513             rinv10           = gmx_invsqrt(rsq10);
 514             rinv20           = gmx_invsqrt(rsq20);
 515
 516             rinvsq00         = rinv00*rinv00;
 517
 518             /* Load parameters for j particles */
 519             jq0              = charge[jnr+0];
 520             vdwjidx0         = 2*vdwtype[jnr+0];
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             r00              = rsq00*rinv00;
 527
 528             qq00             = iq0*jq0;
 529             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 530             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 531
 532             /* Calculate table index by multiplying r with table scale and truncate to integer */
 533             rt               = r00*vftabscale;
 534             vfitab           = rt;
 535             vfeps            = rt-vfitab;
 536             vfitab           = 1*4*vfitab;
 537
 538             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 539             F                = vftab[vfitab+1];
 540             Geps             = vfeps*vftab[vfitab+2];
 541             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 542             Fp               = F+Geps+Heps2;
 543             FF               = Fp+Geps+2.0*Heps2;
 544             felec            = -qq00*FF*vftabscale*rinv00;
 545
 546             /* LENNARD-JONES DISPERSION/REPULSION */
 547
 548             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 549             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 550
 551             fscal            = felec+fvdw;
 552
 553             /* Calculate temporary vectorial force */
 554             tx               = fscal*dx00;
 555             ty               = fscal*dy00;
 556             tz               = fscal*dz00;
 557
 558             /* Update vectorial force */
 559             fix0            += tx;
 560             fiy0            += ty;
 561             fiz0            += tz;
 562             f[j_coord_offset+DIM*0+XX] -= tx;
 563             f[j_coord_offset+DIM*0+YY] -= ty;
 564             f[j_coord_offset+DIM*0+ZZ] -= tz;
 565
 566             /**************************
 567              * CALCULATE INTERACTIONS *
 568              **************************/
 569
 570             r10              = rsq10*rinv10;
 571
 572             qq10             = iq1*jq0;
 573
 574             /* Calculate table index by multiplying r with table scale and truncate to integer */
 575             rt               = r10*vftabscale;
 576             vfitab           = rt;
 577             vfeps            = rt-vfitab;
 578             vfitab           = 1*4*vfitab;
 579
 580             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 581             F                = vftab[vfitab+1];
 582             Geps             = vfeps*vftab[vfitab+2];
 583             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 584             Fp               = F+Geps+Heps2;
 585             FF               = Fp+Geps+2.0*Heps2;
 586             felec            = -qq10*FF*vftabscale*rinv10;
 587
 588             fscal            = felec;
 589
 590             /* Calculate temporary vectorial force */
 591             tx               = fscal*dx10;
 592             ty               = fscal*dy10;
 593             tz               = fscal*dz10;
 594
 595             /* Update vectorial force */
 596             fix1            += tx;
 597             fiy1            += ty;
 598             fiz1            += tz;
 599             f[j_coord_offset+DIM*0+XX] -= tx;
 600             f[j_coord_offset+DIM*0+YY] -= ty;
 601             f[j_coord_offset+DIM*0+ZZ] -= tz;
 602
 603             /**************************
 604              * CALCULATE INTERACTIONS *
 605              **************************/
 606
 607             r20              = rsq20*rinv20;
 608
 609             qq20             = iq2*jq0;
 610
 611             /* Calculate table index by multiplying r with table scale and truncate to integer */
 612             rt               = r20*vftabscale;
 613             vfitab           = rt;
 614             vfeps            = rt-vfitab;
 615             vfitab           = 1*4*vfitab;
 616
 617             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 618             F                = vftab[vfitab+1];
 619             Geps             = vfeps*vftab[vfitab+2];
 620             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 621             Fp               = F+Geps+Heps2;
 622             FF               = Fp+Geps+2.0*Heps2;
 623             felec            = -qq20*FF*vftabscale*rinv20;
 624
 625             fscal            = felec;
 626
 627             /* Calculate temporary vectorial force */
 628             tx               = fscal*dx20;
 629             ty               = fscal*dy20;
 630             tz               = fscal*dz20;
 631
 632             /* Update vectorial force */
 633             fix2            += tx;
 634             fiy2            += ty;
 635             fiz2            += tz;
 636             f[j_coord_offset+DIM*0+XX] -= tx;
 637             f[j_coord_offset+DIM*0+YY] -= ty;
 638             f[j_coord_offset+DIM*0+ZZ] -= tz;
 639
 640             /* Inner loop uses 122 flops */
 641         }
 642         /* End of innermost loop */
 643
 644         tx = ty = tz = 0;
 645         f[i_coord_offset+DIM*0+XX] += fix0;
 646         f[i_coord_offset+DIM*0+YY] += fiy0;
 647         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 648         tx                         += fix0;
 649         ty                         += fiy0;
 650         tz                         += fiz0;
 651         f[i_coord_offset+DIM*1+XX] += fix1;
 652         f[i_coord_offset+DIM*1+YY] += fiy1;
 653         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 654         tx                         += fix1;
 655         ty                         += fiy1;
 656         tz                         += fiz1;
 657         f[i_coord_offset+DIM*2+XX] += fix2;
 658         f[i_coord_offset+DIM*2+YY] += fiy2;
 659         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 660         tx                         += fix2;
 661         ty                         += fiy2;
 662         tz                         += fiz2;
 663         fshift[i_shift_offset+XX]  += tx;
 664         fshift[i_shift_offset+YY]  += ty;
 665         fshift[i_shift_offset+ZZ]  += tz;
 666
 667         /* Increment number of inner iterations */
 668         inneriter                  += j_index_end - j_index_start;
 669
 670         /* Outer loop uses 30 flops */
 671     }
 672
 673     /* Increment number of outer iterations */
 674     outeriter        += nri;
 675
 676     /* Update outer/inner flops */
 677
 678     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*122);
 679 }