src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJ_GeomW3P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     int              ewitab;
  90     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  91     real             *ewtab;
  92
  93     x                = xx[0];
  94     f                = ff[0];
  95
  96     nri              = nlist->nri;
  97     iinr             = nlist->iinr;
  98     jindex           = nlist->jindex;
  99     jjnr             = nlist->jjnr;
 100     shiftidx         = nlist->shift;
 101     gid              = nlist->gid;
 102     shiftvec         = fr->shift_vec[0];
 103     fshift           = fr->fshift[0];
 104     facel            = fr->epsfac;
 105     charge           = mdatoms->chargeA;
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     sh_ewald         = fr->ic->sh_ewald;
 111     ewtab            = fr->ic->tabq_coul_FDV0;
 112     ewtabscale       = fr->ic->tabq_scale;
 113     ewtabhalfspace   = 0.5/ewtabscale;
 114
 115     /* Setup water-specific parameters */
 116     inr              = nlist->iinr[0];
 117     iq0              = facel*charge[inr+0];
 118     iq1              = facel*charge[inr+1];
 119     iq2              = facel*charge[inr+2];
 120     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 121
 122     outeriter        = 0;
 123     inneriter        = 0;
 124
 125     /* Start outer loop over neighborlists */
 126     for(iidx=0; iidx<nri; iidx++)
 127     {
 128         /* Load shift vector for this list */
 129         i_shift_offset   = DIM*shiftidx[iidx];
 130         shX              = shiftvec[i_shift_offset+XX];
 131         shY              = shiftvec[i_shift_offset+YY];
 132         shZ              = shiftvec[i_shift_offset+ZZ];
 133
 134         /* Load limits for loop over neighbors */
 135         j_index_start    = jindex[iidx];
 136         j_index_end      = jindex[iidx+1];
 137
 138         /* Get outer coordinate index */
 139         inr              = iinr[iidx];
 140         i_coord_offset   = DIM*inr;
 141
 142         /* Load i particle coords and add shift vector */
 143         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 144         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 145         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 146         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 147         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 148         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 149         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 150         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 151         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 152
 153         fix0             = 0.0;
 154         fiy0             = 0.0;
 155         fiz0             = 0.0;
 156         fix1             = 0.0;
 157         fiy1             = 0.0;
 158         fiz1             = 0.0;
 159         fix2             = 0.0;
 160         fiy2             = 0.0;
 161         fiz2             = 0.0;
 162
 163         /* Reset potential sums */
 164         velecsum         = 0.0;
 165         vvdwsum          = 0.0;
 166
 167         /* Start inner kernel loop */
 168         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 169         {
 170             /* Get j neighbor index, and coordinate index */
 171             jnr              = jjnr[jidx];
 172             j_coord_offset   = DIM*jnr;
 173
 174             /* load j atom coordinates */
 175             jx0              = x[j_coord_offset+DIM*0+XX];
 176             jy0              = x[j_coord_offset+DIM*0+YY];
 177             jz0              = x[j_coord_offset+DIM*0+ZZ];
 178
 179             /* Calculate displacement vector */
 180             dx00             = ix0 - jx0;
 181             dy00             = iy0 - jy0;
 182             dz00             = iz0 - jz0;
 183             dx10             = ix1 - jx0;
 184             dy10             = iy1 - jy0;
 185             dz10             = iz1 - jz0;
 186             dx20             = ix2 - jx0;
 187             dy20             = iy2 - jy0;
 188             dz20             = iz2 - jz0;
 189
 190             /* Calculate squared distance and things based on it */
 191             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 192             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 193             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 194
 195             rinv00           = gmx_invsqrt(rsq00);
 196             rinv10           = gmx_invsqrt(rsq10);
 197             rinv20           = gmx_invsqrt(rsq20);
 198
 199             rinvsq00         = rinv00*rinv00;
 200             rinvsq10         = rinv10*rinv10;
 201             rinvsq20         = rinv20*rinv20;
 202
 203             /* Load parameters for j particles */
 204             jq0              = charge[jnr+0];
 205             vdwjidx0         = 2*vdwtype[jnr+0];
 206
 207             /**************************
 208              * CALCULATE INTERACTIONS *
 209              **************************/
 210
 211             r00              = rsq00*rinv00;
 212
 213             qq00             = iq0*jq0;
 214             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 215             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 216
 217             /* EWALD ELECTROSTATICS */
 218
 219             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 220             ewrt             = r00*ewtabscale;
 221             ewitab           = ewrt;
 222             eweps            = ewrt-ewitab;
 223             ewitab           = 4*ewitab;
 224             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 225             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 226             felec            = qq00*rinv00*(rinvsq00-felec);
 227
 228             /* LENNARD-JONES DISPERSION/REPULSION */
 229
 230             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 231             vvdw6            = c6_00*rinvsix;
 232             vvdw12           = c12_00*rinvsix*rinvsix;
 233             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 234             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 235
 236             /* Update potential sums from outer loop */
 237             velecsum        += velec;
 238             vvdwsum         += vvdw;
 239
 240             fscal            = felec+fvdw;
 241
 242             /* Calculate temporary vectorial force */
 243             tx               = fscal*dx00;
 244             ty               = fscal*dy00;
 245             tz               = fscal*dz00;
 246
 247             /* Update vectorial force */
 248             fix0            += tx;
 249             fiy0            += ty;
 250             fiz0            += tz;
 251             f[j_coord_offset+DIM*0+XX] -= tx;
 252             f[j_coord_offset+DIM*0+YY] -= ty;
 253             f[j_coord_offset+DIM*0+ZZ] -= tz;
 254
 255             /**************************
 256              * CALCULATE INTERACTIONS *
 257              **************************/
 258
 259             r10              = rsq10*rinv10;
 260
 261             qq10             = iq1*jq0;
 262
 263             /* EWALD ELECTROSTATICS */
 264
 265             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 266             ewrt             = r10*ewtabscale;
 267             ewitab           = ewrt;
 268             eweps            = ewrt-ewitab;
 269             ewitab           = 4*ewitab;
 270             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 271             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 272             felec            = qq10*rinv10*(rinvsq10-felec);
 273
 274             /* Update potential sums from outer loop */
 275             velecsum        += velec;
 276
 277             fscal            = felec;
 278
 279             /* Calculate temporary vectorial force */
 280             tx               = fscal*dx10;
 281             ty               = fscal*dy10;
 282             tz               = fscal*dz10;
 283
 284             /* Update vectorial force */
 285             fix1            += tx;
 286             fiy1            += ty;
 287             fiz1            += tz;
 288             f[j_coord_offset+DIM*0+XX] -= tx;
 289             f[j_coord_offset+DIM*0+YY] -= ty;
 290             f[j_coord_offset+DIM*0+ZZ] -= tz;
 291
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             r20              = rsq20*rinv20;
 297
 298             qq20             = iq2*jq0;
 299
 300             /* EWALD ELECTROSTATICS */
 301
 302             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 303             ewrt             = r20*ewtabscale;
 304             ewitab           = ewrt;
 305             eweps            = ewrt-ewitab;
 306             ewitab           = 4*ewitab;
 307             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 308             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 309             felec            = qq20*rinv20*(rinvsq20-felec);
 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             /* Inner loop uses 135 flops */
 330         }
 331         /* End of innermost loop */
 332
 333         tx = ty = tz = 0;
 334         f[i_coord_offset+DIM*0+XX] += fix0;
 335         f[i_coord_offset+DIM*0+YY] += fiy0;
 336         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 337         tx                         += fix0;
 338         ty                         += fiy0;
 339         tz                         += fiz0;
 340         f[i_coord_offset+DIM*1+XX] += fix1;
 341         f[i_coord_offset+DIM*1+YY] += fiy1;
 342         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 343         tx                         += fix1;
 344         ty                         += fiy1;
 345         tz                         += fiz1;
 346         f[i_coord_offset+DIM*2+XX] += fix2;
 347         f[i_coord_offset+DIM*2+YY] += fiy2;
 348         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 349         tx                         += fix2;
 350         ty                         += fiy2;
 351         tz                         += fiz2;
 352         fshift[i_shift_offset+XX]  += tx;
 353         fshift[i_shift_offset+YY]  += ty;
 354         fshift[i_shift_offset+ZZ]  += tz;
 355
 356         ggid                        = gid[iidx];
 357         /* Update potential energies */
 358         kernel_data->energygrp_elec[ggid] += velecsum;
 359         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 360
 361         /* Increment number of inner iterations */
 362         inneriter                  += j_index_end - j_index_start;
 363
 364         /* Outer loop uses 32 flops */
 365     }
 366
 367     /* Increment number of outer iterations */
 368     outeriter        += nri;
 369
 370     /* Update outer/inner flops */
 371
 372     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*135);
 373 }
 374 /*
 375  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_c
 376  * Electrostatics interaction: Ewald
 377  * VdW interaction:            LennardJones
 378  * Geometry:                   Water3-Particle
 379  * Calculate force/pot:        Force
 380  */
 381 void
 382 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_c
 383                     (t_nblist                    * gmx_restrict       nlist,
 384                      rvec                        * gmx_restrict          xx,
 385                      rvec                        * gmx_restrict          ff,
 386                      t_forcerec                  * gmx_restrict          fr,
 387                      t_mdatoms                   * gmx_restrict     mdatoms,
 388                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 389                      t_nrnb                      * gmx_restrict        nrnb)
 390 {
 391     int              i_shift_offset,i_coord_offset,j_coord_offset;
 392     int              j_index_start,j_index_end;
 393     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 394     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 395     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 396     real             *shiftvec,*fshift,*x,*f;
 397     int              vdwioffset0;
 398     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 399     int              vdwioffset1;
 400     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 401     int              vdwioffset2;
 402     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 403     int              vdwjidx0;
 404     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 405     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 406     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 407     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 408     real             velec,felec,velecsum,facel,crf,krf,krf2;
 409     real             *charge;
 410     int              nvdwtype;
 411     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 412     int              *vdwtype;
 413     real             *vdwparam;
 414     int              ewitab;
 415     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 416     real             *ewtab;
 417
 418     x                = xx[0];
 419     f                = ff[0];
 420
 421     nri              = nlist->nri;
 422     iinr             = nlist->iinr;
 423     jindex           = nlist->jindex;
 424     jjnr             = nlist->jjnr;
 425     shiftidx         = nlist->shift;
 426     gid              = nlist->gid;
 427     shiftvec         = fr->shift_vec[0];
 428     fshift           = fr->fshift[0];
 429     facel            = fr->epsfac;
 430     charge           = mdatoms->chargeA;
 431     nvdwtype         = fr->ntype;
 432     vdwparam         = fr->nbfp;
 433     vdwtype          = mdatoms->typeA;
 434
 435     sh_ewald         = fr->ic->sh_ewald;
 436     ewtab            = fr->ic->tabq_coul_F;
 437     ewtabscale       = fr->ic->tabq_scale;
 438     ewtabhalfspace   = 0.5/ewtabscale;
 439
 440     /* Setup water-specific parameters */
 441     inr              = nlist->iinr[0];
 442     iq0              = facel*charge[inr+0];
 443     iq1              = facel*charge[inr+1];
 444     iq2              = facel*charge[inr+2];
 445     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 446
 447     outeriter        = 0;
 448     inneriter        = 0;
 449
 450     /* Start outer loop over neighborlists */
 451     for(iidx=0; iidx<nri; iidx++)
 452     {
 453         /* Load shift vector for this list */
 454         i_shift_offset   = DIM*shiftidx[iidx];
 455         shX              = shiftvec[i_shift_offset+XX];
 456         shY              = shiftvec[i_shift_offset+YY];
 457         shZ              = shiftvec[i_shift_offset+ZZ];
 458
 459         /* Load limits for loop over neighbors */
 460         j_index_start    = jindex[iidx];
 461         j_index_end      = jindex[iidx+1];
 462
 463         /* Get outer coordinate index */
 464         inr              = iinr[iidx];
 465         i_coord_offset   = DIM*inr;
 466
 467         /* Load i particle coords and add shift vector */
 468         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 469         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 470         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 471         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 472         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 473         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 474         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 475         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 476         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 477
 478         fix0             = 0.0;
 479         fiy0             = 0.0;
 480         fiz0             = 0.0;
 481         fix1             = 0.0;
 482         fiy1             = 0.0;
 483         fiz1             = 0.0;
 484         fix2             = 0.0;
 485         fiy2             = 0.0;
 486         fiz2             = 0.0;
 487
 488         /* Start inner kernel loop */
 489         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 490         {
 491             /* Get j neighbor index, and coordinate index */
 492             jnr              = jjnr[jidx];
 493             j_coord_offset   = DIM*jnr;
 494
 495             /* load j atom coordinates */
 496             jx0              = x[j_coord_offset+DIM*0+XX];
 497             jy0              = x[j_coord_offset+DIM*0+YY];
 498             jz0              = x[j_coord_offset+DIM*0+ZZ];
 499
 500             /* Calculate displacement vector */
 501             dx00             = ix0 - jx0;
 502             dy00             = iy0 - jy0;
 503             dz00             = iz0 - jz0;
 504             dx10             = ix1 - jx0;
 505             dy10             = iy1 - jy0;
 506             dz10             = iz1 - jz0;
 507             dx20             = ix2 - jx0;
 508             dy20             = iy2 - jy0;
 509             dz20             = iz2 - jz0;
 510
 511             /* Calculate squared distance and things based on it */
 512             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 513             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 514             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 515
 516             rinv00           = gmx_invsqrt(rsq00);
 517             rinv10           = gmx_invsqrt(rsq10);
 518             rinv20           = gmx_invsqrt(rsq20);
 519
 520             rinvsq00         = rinv00*rinv00;
 521             rinvsq10         = rinv10*rinv10;
 522             rinvsq20         = rinv20*rinv20;
 523
 524             /* Load parameters for j particles */
 525             jq0              = charge[jnr+0];
 526             vdwjidx0         = 2*vdwtype[jnr+0];
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             r00              = rsq00*rinv00;
 533
 534             qq00             = iq0*jq0;
 535             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 536             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 537
 538             /* EWALD ELECTROSTATICS */
 539
 540             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 541             ewrt             = r00*ewtabscale;
 542             ewitab           = ewrt;
 543             eweps            = ewrt-ewitab;
 544             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 545             felec            = qq00*rinv00*(rinvsq00-felec);
 546
 547             /* LENNARD-JONES DISPERSION/REPULSION */
 548
 549             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 550             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 551
 552             fscal            = felec+fvdw;
 553
 554             /* Calculate temporary vectorial force */
 555             tx               = fscal*dx00;
 556             ty               = fscal*dy00;
 557             tz               = fscal*dz00;
 558
 559             /* Update vectorial force */
 560             fix0            += tx;
 561             fiy0            += ty;
 562             fiz0            += tz;
 563             f[j_coord_offset+DIM*0+XX] -= tx;
 564             f[j_coord_offset+DIM*0+YY] -= ty;
 565             f[j_coord_offset+DIM*0+ZZ] -= tz;
 566
 567             /**************************
 568              * CALCULATE INTERACTIONS *
 569              **************************/
 570
 571             r10              = rsq10*rinv10;
 572
 573             qq10             = iq1*jq0;
 574
 575             /* EWALD ELECTROSTATICS */
 576
 577             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 578             ewrt             = r10*ewtabscale;
 579             ewitab           = ewrt;
 580             eweps            = ewrt-ewitab;
 581             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 582             felec            = qq10*rinv10*(rinvsq10-felec);
 583
 584             fscal            = felec;
 585
 586             /* Calculate temporary vectorial force */
 587             tx               = fscal*dx10;
 588             ty               = fscal*dy10;
 589             tz               = fscal*dz10;
 590
 591             /* Update vectorial force */
 592             fix1            += tx;
 593             fiy1            += ty;
 594             fiz1            += tz;
 595             f[j_coord_offset+DIM*0+XX] -= tx;
 596             f[j_coord_offset+DIM*0+YY] -= ty;
 597             f[j_coord_offset+DIM*0+ZZ] -= tz;
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             r20              = rsq20*rinv20;
 604
 605             qq20             = iq2*jq0;
 606
 607             /* EWALD ELECTROSTATICS */
 608
 609             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 610             ewrt             = r20*ewtabscale;
 611             ewitab           = ewrt;
 612             eweps            = ewrt-ewitab;
 613             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 614             felec            = qq20*rinv20*(rinvsq20-felec);
 615
 616             fscal            = felec;
 617
 618             /* Calculate temporary vectorial force */
 619             tx               = fscal*dx20;
 620             ty               = fscal*dy20;
 621             tz               = fscal*dz20;
 622
 623             /* Update vectorial force */
 624             fix2            += tx;
 625             fiy2            += ty;
 626             fiz2            += tz;
 627             f[j_coord_offset+DIM*0+XX] -= tx;
 628             f[j_coord_offset+DIM*0+YY] -= ty;
 629             f[j_coord_offset+DIM*0+ZZ] -= tz;
 630
 631             /* Inner loop uses 109 flops */
 632         }
 633         /* End of innermost loop */
 634
 635         tx = ty = tz = 0;
 636         f[i_coord_offset+DIM*0+XX] += fix0;
 637         f[i_coord_offset+DIM*0+YY] += fiy0;
 638         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 639         tx                         += fix0;
 640         ty                         += fiy0;
 641         tz                         += fiz0;
 642         f[i_coord_offset+DIM*1+XX] += fix1;
 643         f[i_coord_offset+DIM*1+YY] += fiy1;
 644         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 645         tx                         += fix1;
 646         ty                         += fiy1;
 647         tz                         += fiz1;
 648         f[i_coord_offset+DIM*2+XX] += fix2;
 649         f[i_coord_offset+DIM*2+YY] += fiy2;
 650         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 651         tx                         += fix2;
 652         ty                         += fiy2;
 653         tz                         += fiz2;
 654         fshift[i_shift_offset+XX]  += tx;
 655         fshift[i_shift_offset+YY]  += ty;
 656         fshift[i_shift_offset+ZZ]  += tz;
 657
 658         /* Increment number of inner iterations */
 659         inneriter                  += j_index_end - j_index_start;
 660
 661         /* Outer loop uses 30 flops */
 662     }
 663
 664     /* Increment number of outer iterations */
 665     outeriter        += nri;
 666
 667     /* Update outer/inner flops */
 668
 669     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*109);
 670 }