src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_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_ElecEw_VdwLJ_GeomW3P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_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              ewitab;
  74     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  75     real             *ewtab;
  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     sh_ewald         = fr->ic->sh_ewald;
  95     ewtab            = fr->ic->tabq_coul_FDV0;
  96     ewtabscale       = fr->ic->tabq_scale;
  97     ewtabhalfspace   = 0.5/ewtabscale;
  98
  99     /* Setup water-specific parameters */
 100     inr              = nlist->iinr[0];
 101     iq0              = facel*charge[inr+0];
 102     iq1              = facel*charge[inr+1];
 103     iq2              = facel*charge[inr+2];
 104     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 105
 106     outeriter        = 0;
 107     inneriter        = 0;
 108
 109     /* Start outer loop over neighborlists */
 110     for(iidx=0; iidx<nri; iidx++)
 111     {
 112         /* Load shift vector for this list */
 113         i_shift_offset   = DIM*shiftidx[iidx];
 114         shX              = shiftvec[i_shift_offset+XX];
 115         shY              = shiftvec[i_shift_offset+YY];
 116         shZ              = shiftvec[i_shift_offset+ZZ];
 117
 118         /* Load limits for loop over neighbors */
 119         j_index_start    = jindex[iidx];
 120         j_index_end      = jindex[iidx+1];
 121
 122         /* Get outer coordinate index */
 123         inr              = iinr[iidx];
 124         i_coord_offset   = DIM*inr;
 125
 126         /* Load i particle coords and add shift vector */
 127         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 128         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 129         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 130         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 131         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 132         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 133         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 134         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 135         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 136
 137         fix0             = 0.0;
 138         fiy0             = 0.0;
 139         fiz0             = 0.0;
 140         fix1             = 0.0;
 141         fiy1             = 0.0;
 142         fiz1             = 0.0;
 143         fix2             = 0.0;
 144         fiy2             = 0.0;
 145         fiz2             = 0.0;
 146
 147         /* Reset potential sums */
 148         velecsum         = 0.0;
 149         vvdwsum          = 0.0;
 150
 151         /* Start inner kernel loop */
 152         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 153         {
 154             /* Get j neighbor index, and coordinate index */
 155             jnr              = jjnr[jidx];
 156             j_coord_offset   = DIM*jnr;
 157
 158             /* load j atom coordinates */
 159             jx0              = x[j_coord_offset+DIM*0+XX];
 160             jy0              = x[j_coord_offset+DIM*0+YY];
 161             jz0              = x[j_coord_offset+DIM*0+ZZ];
 162
 163             /* Calculate displacement vector */
 164             dx00             = ix0 - jx0;
 165             dy00             = iy0 - jy0;
 166             dz00             = iz0 - jz0;
 167             dx10             = ix1 - jx0;
 168             dy10             = iy1 - jy0;
 169             dz10             = iz1 - jz0;
 170             dx20             = ix2 - jx0;
 171             dy20             = iy2 - jy0;
 172             dz20             = iz2 - jz0;
 173
 174             /* Calculate squared distance and things based on it */
 175             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 176             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 177             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 178
 179             rinv00           = gmx_invsqrt(rsq00);
 180             rinv10           = gmx_invsqrt(rsq10);
 181             rinv20           = gmx_invsqrt(rsq20);
 182
 183             rinvsq00         = rinv00*rinv00;
 184             rinvsq10         = rinv10*rinv10;
 185             rinvsq20         = rinv20*rinv20;
 186
 187             /* Load parameters for j particles */
 188             jq0              = charge[jnr+0];
 189             vdwjidx0         = 2*vdwtype[jnr+0];
 190
 191             /**************************
 192              * CALCULATE INTERACTIONS *
 193              **************************/
 194
 195             r00              = rsq00*rinv00;
 196
 197             qq00             = iq0*jq0;
 198             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 199             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 200
 201             /* EWALD ELECTROSTATICS */
 202
 203             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 204             ewrt             = r00*ewtabscale;
 205             ewitab           = ewrt;
 206             eweps            = ewrt-ewitab;
 207             ewitab           = 4*ewitab;
 208             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 209             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 210             felec            = qq00*rinv00*(rinvsq00-felec);
 211
 212             /* LENNARD-JONES DISPERSION/REPULSION */
 213
 214             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 215             vvdw6            = c6_00*rinvsix;
 216             vvdw12           = c12_00*rinvsix*rinvsix;
 217             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 218             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 219
 220             /* Update potential sums from outer loop */
 221             velecsum        += velec;
 222             vvdwsum         += vvdw;
 223
 224             fscal            = felec+fvdw;
 225
 226             /* Calculate temporary vectorial force */
 227             tx               = fscal*dx00;
 228             ty               = fscal*dy00;
 229             tz               = fscal*dz00;
 230
 231             /* Update vectorial force */
 232             fix0            += tx;
 233             fiy0            += ty;
 234             fiz0            += tz;
 235             f[j_coord_offset+DIM*0+XX] -= tx;
 236             f[j_coord_offset+DIM*0+YY] -= ty;
 237             f[j_coord_offset+DIM*0+ZZ] -= tz;
 238
 239             /**************************
 240              * CALCULATE INTERACTIONS *
 241              **************************/
 242
 243             r10              = rsq10*rinv10;
 244
 245             qq10             = iq1*jq0;
 246
 247             /* EWALD ELECTROSTATICS */
 248
 249             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 250             ewrt             = r10*ewtabscale;
 251             ewitab           = ewrt;
 252             eweps            = ewrt-ewitab;
 253             ewitab           = 4*ewitab;
 254             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 255             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 256             felec            = qq10*rinv10*(rinvsq10-felec);
 257
 258             /* Update potential sums from outer loop */
 259             velecsum        += velec;
 260
 261             fscal            = felec;
 262
 263             /* Calculate temporary vectorial force */
 264             tx               = fscal*dx10;
 265             ty               = fscal*dy10;
 266             tz               = fscal*dz10;
 267
 268             /* Update vectorial force */
 269             fix1            += tx;
 270             fiy1            += ty;
 271             fiz1            += tz;
 272             f[j_coord_offset+DIM*0+XX] -= tx;
 273             f[j_coord_offset+DIM*0+YY] -= ty;
 274             f[j_coord_offset+DIM*0+ZZ] -= tz;
 275
 276             /**************************
 277              * CALCULATE INTERACTIONS *
 278              **************************/
 279
 280             r20              = rsq20*rinv20;
 281
 282             qq20             = iq2*jq0;
 283
 284             /* EWALD ELECTROSTATICS */
 285
 286             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 287             ewrt             = r20*ewtabscale;
 288             ewitab           = ewrt;
 289             eweps            = ewrt-ewitab;
 290             ewitab           = 4*ewitab;
 291             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 292             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 293             felec            = qq20*rinv20*(rinvsq20-felec);
 294
 295             /* Update potential sums from outer loop */
 296             velecsum        += velec;
 297
 298             fscal            = felec;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx20;
 302             ty               = fscal*dy20;
 303             tz               = fscal*dz20;
 304
 305             /* Update vectorial force */
 306             fix2            += tx;
 307             fiy2            += ty;
 308             fiz2            += tz;
 309             f[j_coord_offset+DIM*0+XX] -= tx;
 310             f[j_coord_offset+DIM*0+YY] -= ty;
 311             f[j_coord_offset+DIM*0+ZZ] -= tz;
 312
 313             /* Inner loop uses 135 flops */
 314         }
 315         /* End of innermost loop */
 316
 317         tx = ty = tz = 0;
 318         f[i_coord_offset+DIM*0+XX] += fix0;
 319         f[i_coord_offset+DIM*0+YY] += fiy0;
 320         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 321         tx                         += fix0;
 322         ty                         += fiy0;
 323         tz                         += fiz0;
 324         f[i_coord_offset+DIM*1+XX] += fix1;
 325         f[i_coord_offset+DIM*1+YY] += fiy1;
 326         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 327         tx                         += fix1;
 328         ty                         += fiy1;
 329         tz                         += fiz1;
 330         f[i_coord_offset+DIM*2+XX] += fix2;
 331         f[i_coord_offset+DIM*2+YY] += fiy2;
 332         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 333         tx                         += fix2;
 334         ty                         += fiy2;
 335         tz                         += fiz2;
 336         fshift[i_shift_offset+XX]  += tx;
 337         fshift[i_shift_offset+YY]  += ty;
 338         fshift[i_shift_offset+ZZ]  += tz;
 339
 340         ggid                        = gid[iidx];
 341         /* Update potential energies */
 342         kernel_data->energygrp_elec[ggid] += velecsum;
 343         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 344
 345         /* Increment number of inner iterations */
 346         inneriter                  += j_index_end - j_index_start;
 347
 348         /* Outer loop uses 32 flops */
 349     }
 350
 351     /* Increment number of outer iterations */
 352     outeriter        += nri;
 353
 354     /* Update outer/inner flops */
 355
 356     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*135);
 357 }
 358 /*
 359  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_c
 360  * Electrostatics interaction: Ewald
 361  * VdW interaction:            LennardJones
 362  * Geometry:                   Water3-Particle
 363  * Calculate force/pot:        Force
 364  */
 365 void
 366 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_c
 367                     (t_nblist * gmx_restrict                nlist,
 368                      rvec * gmx_restrict                    xx,
 369                      rvec * gmx_restrict                    ff,
 370                      t_forcerec * gmx_restrict              fr,
 371                      t_mdatoms * gmx_restrict               mdatoms,
 372                      nb_kernel_data_t * gmx_restrict        kernel_data,
 373                      t_nrnb * gmx_restrict                  nrnb)
 374 {
 375     int              i_shift_offset,i_coord_offset,j_coord_offset;
 376     int              j_index_start,j_index_end;
 377     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 378     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 379     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 380     real             *shiftvec,*fshift,*x,*f;
 381     int              vdwioffset0;
 382     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 383     int              vdwioffset1;
 384     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 385     int              vdwioffset2;
 386     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 387     int              vdwjidx0;
 388     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 389     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 390     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 391     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 392     real             velec,felec,velecsum,facel,crf,krf,krf2;
 393     real             *charge;
 394     int              nvdwtype;
 395     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 396     int              *vdwtype;
 397     real             *vdwparam;
 398     int              ewitab;
 399     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 400     real             *ewtab;
 401
 402     x                = xx[0];
 403     f                = ff[0];
 404
 405     nri              = nlist->nri;
 406     iinr             = nlist->iinr;
 407     jindex           = nlist->jindex;
 408     jjnr             = nlist->jjnr;
 409     shiftidx         = nlist->shift;
 410     gid              = nlist->gid;
 411     shiftvec         = fr->shift_vec[0];
 412     fshift           = fr->fshift[0];
 413     facel            = fr->epsfac;
 414     charge           = mdatoms->chargeA;
 415     nvdwtype         = fr->ntype;
 416     vdwparam         = fr->nbfp;
 417     vdwtype          = mdatoms->typeA;
 418
 419     sh_ewald         = fr->ic->sh_ewald;
 420     ewtab            = fr->ic->tabq_coul_F;
 421     ewtabscale       = fr->ic->tabq_scale;
 422     ewtabhalfspace   = 0.5/ewtabscale;
 423
 424     /* Setup water-specific parameters */
 425     inr              = nlist->iinr[0];
 426     iq0              = facel*charge[inr+0];
 427     iq1              = facel*charge[inr+1];
 428     iq2              = facel*charge[inr+2];
 429     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 430
 431     outeriter        = 0;
 432     inneriter        = 0;
 433
 434     /* Start outer loop over neighborlists */
 435     for(iidx=0; iidx<nri; iidx++)
 436     {
 437         /* Load shift vector for this list */
 438         i_shift_offset   = DIM*shiftidx[iidx];
 439         shX              = shiftvec[i_shift_offset+XX];
 440         shY              = shiftvec[i_shift_offset+YY];
 441         shZ              = shiftvec[i_shift_offset+ZZ];
 442
 443         /* Load limits for loop over neighbors */
 444         j_index_start    = jindex[iidx];
 445         j_index_end      = jindex[iidx+1];
 446
 447         /* Get outer coordinate index */
 448         inr              = iinr[iidx];
 449         i_coord_offset   = DIM*inr;
 450
 451         /* Load i particle coords and add shift vector */
 452         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 453         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 454         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 455         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 456         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 457         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 458         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 459         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 460         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 461
 462         fix0             = 0.0;
 463         fiy0             = 0.0;
 464         fiz0             = 0.0;
 465         fix1             = 0.0;
 466         fiy1             = 0.0;
 467         fiz1             = 0.0;
 468         fix2             = 0.0;
 469         fiy2             = 0.0;
 470         fiz2             = 0.0;
 471
 472         /* Start inner kernel loop */
 473         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 474         {
 475             /* Get j neighbor index, and coordinate index */
 476             jnr              = jjnr[jidx];
 477             j_coord_offset   = DIM*jnr;
 478
 479             /* load j atom coordinates */
 480             jx0              = x[j_coord_offset+DIM*0+XX];
 481             jy0              = x[j_coord_offset+DIM*0+YY];
 482             jz0              = x[j_coord_offset+DIM*0+ZZ];
 483
 484             /* Calculate displacement vector */
 485             dx00             = ix0 - jx0;
 486             dy00             = iy0 - jy0;
 487             dz00             = iz0 - jz0;
 488             dx10             = ix1 - jx0;
 489             dy10             = iy1 - jy0;
 490             dz10             = iz1 - jz0;
 491             dx20             = ix2 - jx0;
 492             dy20             = iy2 - jy0;
 493             dz20             = iz2 - jz0;
 494
 495             /* Calculate squared distance and things based on it */
 496             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 497             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 498             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 499
 500             rinv00           = gmx_invsqrt(rsq00);
 501             rinv10           = gmx_invsqrt(rsq10);
 502             rinv20           = gmx_invsqrt(rsq20);
 503
 504             rinvsq00         = rinv00*rinv00;
 505             rinvsq10         = rinv10*rinv10;
 506             rinvsq20         = rinv20*rinv20;
 507
 508             /* Load parameters for j particles */
 509             jq0              = charge[jnr+0];
 510             vdwjidx0         = 2*vdwtype[jnr+0];
 511
 512             /**************************
 513              * CALCULATE INTERACTIONS *
 514              **************************/
 515
 516             r00              = rsq00*rinv00;
 517
 518             qq00             = iq0*jq0;
 519             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 520             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 521
 522             /* EWALD ELECTROSTATICS */
 523
 524             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 525             ewrt             = r00*ewtabscale;
 526             ewitab           = ewrt;
 527             eweps            = ewrt-ewitab;
 528             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 529             felec            = qq00*rinv00*(rinvsq00-felec);
 530
 531             /* LENNARD-JONES DISPERSION/REPULSION */
 532
 533             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 534             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 535
 536             fscal            = felec+fvdw;
 537
 538             /* Calculate temporary vectorial force */
 539             tx               = fscal*dx00;
 540             ty               = fscal*dy00;
 541             tz               = fscal*dz00;
 542
 543             /* Update vectorial force */
 544             fix0            += tx;
 545             fiy0            += ty;
 546             fiz0            += tz;
 547             f[j_coord_offset+DIM*0+XX] -= tx;
 548             f[j_coord_offset+DIM*0+YY] -= ty;
 549             f[j_coord_offset+DIM*0+ZZ] -= tz;
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             r10              = rsq10*rinv10;
 556
 557             qq10             = iq1*jq0;
 558
 559             /* EWALD ELECTROSTATICS */
 560
 561             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 562             ewrt             = r10*ewtabscale;
 563             ewitab           = ewrt;
 564             eweps            = ewrt-ewitab;
 565             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 566             felec            = qq10*rinv10*(rinvsq10-felec);
 567
 568             fscal            = felec;
 569
 570             /* Calculate temporary vectorial force */
 571             tx               = fscal*dx10;
 572             ty               = fscal*dy10;
 573             tz               = fscal*dz10;
 574
 575             /* Update vectorial force */
 576             fix1            += tx;
 577             fiy1            += ty;
 578             fiz1            += tz;
 579             f[j_coord_offset+DIM*0+XX] -= tx;
 580             f[j_coord_offset+DIM*0+YY] -= ty;
 581             f[j_coord_offset+DIM*0+ZZ] -= tz;
 582
 583             /**************************
 584              * CALCULATE INTERACTIONS *
 585              **************************/
 586
 587             r20              = rsq20*rinv20;
 588
 589             qq20             = iq2*jq0;
 590
 591             /* EWALD ELECTROSTATICS */
 592
 593             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 594             ewrt             = r20*ewtabscale;
 595             ewitab           = ewrt;
 596             eweps            = ewrt-ewitab;
 597             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 598             felec            = qq20*rinv20*(rinvsq20-felec);
 599
 600             fscal            = felec;
 601
 602             /* Calculate temporary vectorial force */
 603             tx               = fscal*dx20;
 604             ty               = fscal*dy20;
 605             tz               = fscal*dz20;
 606
 607             /* Update vectorial force */
 608             fix2            += tx;
 609             fiy2            += ty;
 610             fiz2            += tz;
 611             f[j_coord_offset+DIM*0+XX] -= tx;
 612             f[j_coord_offset+DIM*0+YY] -= ty;
 613             f[j_coord_offset+DIM*0+ZZ] -= tz;
 614
 615             /* Inner loop uses 109 flops */
 616         }
 617         /* End of innermost loop */
 618
 619         tx = ty = tz = 0;
 620         f[i_coord_offset+DIM*0+XX] += fix0;
 621         f[i_coord_offset+DIM*0+YY] += fiy0;
 622         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 623         tx                         += fix0;
 624         ty                         += fiy0;
 625         tz                         += fiz0;
 626         f[i_coord_offset+DIM*1+XX] += fix1;
 627         f[i_coord_offset+DIM*1+YY] += fiy1;
 628         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 629         tx                         += fix1;
 630         ty                         += fiy1;
 631         tz                         += fiz1;
 632         f[i_coord_offset+DIM*2+XX] += fix2;
 633         f[i_coord_offset+DIM*2+YY] += fiy2;
 634         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 635         tx                         += fix2;
 636         ty                         += fiy2;
 637         tz                         += fiz2;
 638         fshift[i_shift_offset+XX]  += tx;
 639         fshift[i_shift_offset+YY]  += ty;
 640         fshift[i_shift_offset+ZZ]  += tz;
 641
 642         /* Increment number of inner iterations */
 643         inneriter                  += j_index_end - j_index_start;
 644
 645         /* Outer loop uses 30 flops */
 646     }
 647
 648     /* Increment number of outer iterations */
 649     outeriter        += nri;
 650
 651     /* Update outer/inner flops */
 652
 653     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*109);
 654 }