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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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  79     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  80     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  81     real             velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     int              nvdwtype;
  84     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  85     int              *vdwtype;
  86     real             *vdwparam;
  87     int              ewitab;
  88     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  89     real             *ewtab;
  90
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = fr->epsfac;
 103     charge           = mdatoms->chargeA;
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     sh_ewald         = fr->ic->sh_ewald;
 109     ewtab            = fr->ic->tabq_coul_FDV0;
 110     ewtabscale       = fr->ic->tabq_scale;
 111     ewtabhalfspace   = 0.5/ewtabscale;
 112
 113     /* Setup water-specific parameters */
 114     inr              = nlist->iinr[0];
 115     iq0              = facel*charge[inr+0];
 116     iq1              = facel*charge[inr+1];
 117     iq2              = facel*charge[inr+2];
 118     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 119
 120     outeriter        = 0;
 121     inneriter        = 0;
 122
 123     /* Start outer loop over neighborlists */
 124     for(iidx=0; iidx<nri; iidx++)
 125     {
 126         /* Load shift vector for this list */
 127         i_shift_offset   = DIM*shiftidx[iidx];
 128         shX              = shiftvec[i_shift_offset+XX];
 129         shY              = shiftvec[i_shift_offset+YY];
 130         shZ              = shiftvec[i_shift_offset+ZZ];
 131
 132         /* Load limits for loop over neighbors */
 133         j_index_start    = jindex[iidx];
 134         j_index_end      = jindex[iidx+1];
 135
 136         /* Get outer coordinate index */
 137         inr              = iinr[iidx];
 138         i_coord_offset   = DIM*inr;
 139
 140         /* Load i particle coords and add shift vector */
 141         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 142         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 143         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 144         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 145         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 146         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 147         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 148         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 149         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 150
 151         fix0             = 0.0;
 152         fiy0             = 0.0;
 153         fiz0             = 0.0;
 154         fix1             = 0.0;
 155         fiy1             = 0.0;
 156         fiz1             = 0.0;
 157         fix2             = 0.0;
 158         fiy2             = 0.0;
 159         fiz2             = 0.0;
 160
 161         /* Reset potential sums */
 162         velecsum         = 0.0;
 163         vvdwsum          = 0.0;
 164
 165         /* Start inner kernel loop */
 166         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 167         {
 168             /* Get j neighbor index, and coordinate index */
 169             jnr              = jjnr[jidx];
 170             j_coord_offset   = DIM*jnr;
 171
 172             /* load j atom coordinates */
 173             jx0              = x[j_coord_offset+DIM*0+XX];
 174             jy0              = x[j_coord_offset+DIM*0+YY];
 175             jz0              = x[j_coord_offset+DIM*0+ZZ];
 176
 177             /* Calculate displacement vector */
 178             dx00             = ix0 - jx0;
 179             dy00             = iy0 - jy0;
 180             dz00             = iz0 - jz0;
 181             dx10             = ix1 - jx0;
 182             dy10             = iy1 - jy0;
 183             dz10             = iz1 - jz0;
 184             dx20             = ix2 - jx0;
 185             dy20             = iy2 - jy0;
 186             dz20             = iz2 - jz0;
 187
 188             /* Calculate squared distance and things based on it */
 189             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 190             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 191             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 192
 193             rinv00           = gmx_invsqrt(rsq00);
 194             rinv10           = gmx_invsqrt(rsq10);
 195             rinv20           = gmx_invsqrt(rsq20);
 196
 197             rinvsq00         = rinv00*rinv00;
 198             rinvsq10         = rinv10*rinv10;
 199             rinvsq20         = rinv20*rinv20;
 200
 201             /* Load parameters for j particles */
 202             jq0              = charge[jnr+0];
 203             vdwjidx0         = 2*vdwtype[jnr+0];
 204
 205             /**************************
 206              * CALCULATE INTERACTIONS *
 207              **************************/
 208
 209             r00              = rsq00*rinv00;
 210
 211             qq00             = iq0*jq0;
 212             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 213             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 214
 215             /* EWALD ELECTROSTATICS */
 216
 217             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 218             ewrt             = r00*ewtabscale;
 219             ewitab           = ewrt;
 220             eweps            = ewrt-ewitab;
 221             ewitab           = 4*ewitab;
 222             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 223             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 224             felec            = qq00*rinv00*(rinvsq00-felec);
 225
 226             /* LENNARD-JONES DISPERSION/REPULSION */
 227
 228             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 229             vvdw6            = c6_00*rinvsix;
 230             vvdw12           = c12_00*rinvsix*rinvsix;
 231             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 232             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 233
 234             /* Update potential sums from outer loop */
 235             velecsum        += velec;
 236             vvdwsum         += vvdw;
 237
 238             fscal            = felec+fvdw;
 239
 240             /* Calculate temporary vectorial force */
 241             tx               = fscal*dx00;
 242             ty               = fscal*dy00;
 243             tz               = fscal*dz00;
 244
 245             /* Update vectorial force */
 246             fix0            += tx;
 247             fiy0            += ty;
 248             fiz0            += tz;
 249             f[j_coord_offset+DIM*0+XX] -= tx;
 250             f[j_coord_offset+DIM*0+YY] -= ty;
 251             f[j_coord_offset+DIM*0+ZZ] -= tz;
 252
 253             /**************************
 254              * CALCULATE INTERACTIONS *
 255              **************************/
 256
 257             r10              = rsq10*rinv10;
 258
 259             qq10             = iq1*jq0;
 260
 261             /* EWALD ELECTROSTATICS */
 262
 263             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 264             ewrt             = r10*ewtabscale;
 265             ewitab           = ewrt;
 266             eweps            = ewrt-ewitab;
 267             ewitab           = 4*ewitab;
 268             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 269             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 270             felec            = qq10*rinv10*(rinvsq10-felec);
 271
 272             /* Update potential sums from outer loop */
 273             velecsum        += velec;
 274
 275             fscal            = felec;
 276
 277             /* Calculate temporary vectorial force */
 278             tx               = fscal*dx10;
 279             ty               = fscal*dy10;
 280             tz               = fscal*dz10;
 281
 282             /* Update vectorial force */
 283             fix1            += tx;
 284             fiy1            += ty;
 285             fiz1            += tz;
 286             f[j_coord_offset+DIM*0+XX] -= tx;
 287             f[j_coord_offset+DIM*0+YY] -= ty;
 288             f[j_coord_offset+DIM*0+ZZ] -= tz;
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             r20              = rsq20*rinv20;
 295
 296             qq20             = iq2*jq0;
 297
 298             /* EWALD ELECTROSTATICS */
 299
 300             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 301             ewrt             = r20*ewtabscale;
 302             ewitab           = ewrt;
 303             eweps            = ewrt-ewitab;
 304             ewitab           = 4*ewitab;
 305             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 306             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 307             felec            = qq20*rinv20*(rinvsq20-felec);
 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 135 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*135);
 371 }
 372 /*
 373  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_c
 374  * Electrostatics interaction: Ewald
 375  * VdW interaction:            LennardJones
 376  * Geometry:                   Water3-Particle
 377  * Calculate force/pot:        Force
 378  */
 379 void
 380 nb_kernel_ElecEw_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_unused * 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              ewitab;
 413     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 414     real             *ewtab;
 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     sh_ewald         = fr->ic->sh_ewald;
 434     ewtab            = fr->ic->tabq_coul_F;
 435     ewtabscale       = fr->ic->tabq_scale;
 436     ewtabhalfspace   = 0.5/ewtabscale;
 437
 438     /* Setup water-specific parameters */
 439     inr              = nlist->iinr[0];
 440     iq0              = facel*charge[inr+0];
 441     iq1              = facel*charge[inr+1];
 442     iq2              = facel*charge[inr+2];
 443     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 444
 445     outeriter        = 0;
 446     inneriter        = 0;
 447
 448     /* Start outer loop over neighborlists */
 449     for(iidx=0; iidx<nri; iidx++)
 450     {
 451         /* Load shift vector for this list */
 452         i_shift_offset   = DIM*shiftidx[iidx];
 453         shX              = shiftvec[i_shift_offset+XX];
 454         shY              = shiftvec[i_shift_offset+YY];
 455         shZ              = shiftvec[i_shift_offset+ZZ];
 456
 457         /* Load limits for loop over neighbors */
 458         j_index_start    = jindex[iidx];
 459         j_index_end      = jindex[iidx+1];
 460
 461         /* Get outer coordinate index */
 462         inr              = iinr[iidx];
 463         i_coord_offset   = DIM*inr;
 464
 465         /* Load i particle coords and add shift vector */
 466         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 467         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 468         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 469         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 470         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 471         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 472         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 473         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 474         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 475
 476         fix0             = 0.0;
 477         fiy0             = 0.0;
 478         fiz0             = 0.0;
 479         fix1             = 0.0;
 480         fiy1             = 0.0;
 481         fiz1             = 0.0;
 482         fix2             = 0.0;
 483         fiy2             = 0.0;
 484         fiz2             = 0.0;
 485
 486         /* Start inner kernel loop */
 487         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 488         {
 489             /* Get j neighbor index, and coordinate index */
 490             jnr              = jjnr[jidx];
 491             j_coord_offset   = DIM*jnr;
 492
 493             /* load j atom coordinates */
 494             jx0              = x[j_coord_offset+DIM*0+XX];
 495             jy0              = x[j_coord_offset+DIM*0+YY];
 496             jz0              = x[j_coord_offset+DIM*0+ZZ];
 497
 498             /* Calculate displacement vector */
 499             dx00             = ix0 - jx0;
 500             dy00             = iy0 - jy0;
 501             dz00             = iz0 - jz0;
 502             dx10             = ix1 - jx0;
 503             dy10             = iy1 - jy0;
 504             dz10             = iz1 - jz0;
 505             dx20             = ix2 - jx0;
 506             dy20             = iy2 - jy0;
 507             dz20             = iz2 - jz0;
 508
 509             /* Calculate squared distance and things based on it */
 510             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 511             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 512             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 513
 514             rinv00           = gmx_invsqrt(rsq00);
 515             rinv10           = gmx_invsqrt(rsq10);
 516             rinv20           = gmx_invsqrt(rsq20);
 517
 518             rinvsq00         = rinv00*rinv00;
 519             rinvsq10         = rinv10*rinv10;
 520             rinvsq20         = rinv20*rinv20;
 521
 522             /* Load parameters for j particles */
 523             jq0              = charge[jnr+0];
 524             vdwjidx0         = 2*vdwtype[jnr+0];
 525
 526             /**************************
 527              * CALCULATE INTERACTIONS *
 528              **************************/
 529
 530             r00              = rsq00*rinv00;
 531
 532             qq00             = iq0*jq0;
 533             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 534             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 535
 536             /* EWALD ELECTROSTATICS */
 537
 538             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 539             ewrt             = r00*ewtabscale;
 540             ewitab           = ewrt;
 541             eweps            = ewrt-ewitab;
 542             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 543             felec            = qq00*rinv00*(rinvsq00-felec);
 544
 545             /* LENNARD-JONES DISPERSION/REPULSION */
 546
 547             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 548             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 549
 550             fscal            = felec+fvdw;
 551
 552             /* Calculate temporary vectorial force */
 553             tx               = fscal*dx00;
 554             ty               = fscal*dy00;
 555             tz               = fscal*dz00;
 556
 557             /* Update vectorial force */
 558             fix0            += tx;
 559             fiy0            += ty;
 560             fiz0            += tz;
 561             f[j_coord_offset+DIM*0+XX] -= tx;
 562             f[j_coord_offset+DIM*0+YY] -= ty;
 563             f[j_coord_offset+DIM*0+ZZ] -= tz;
 564
 565             /**************************
 566              * CALCULATE INTERACTIONS *
 567              **************************/
 568
 569             r10              = rsq10*rinv10;
 570
 571             qq10             = iq1*jq0;
 572
 573             /* EWALD ELECTROSTATICS */
 574
 575             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 576             ewrt             = r10*ewtabscale;
 577             ewitab           = ewrt;
 578             eweps            = ewrt-ewitab;
 579             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 580             felec            = qq10*rinv10*(rinvsq10-felec);
 581
 582             fscal            = felec;
 583
 584             /* Calculate temporary vectorial force */
 585             tx               = fscal*dx10;
 586             ty               = fscal*dy10;
 587             tz               = fscal*dz10;
 588
 589             /* Update vectorial force */
 590             fix1            += tx;
 591             fiy1            += ty;
 592             fiz1            += tz;
 593             f[j_coord_offset+DIM*0+XX] -= tx;
 594             f[j_coord_offset+DIM*0+YY] -= ty;
 595             f[j_coord_offset+DIM*0+ZZ] -= tz;
 596
 597             /**************************
 598              * CALCULATE INTERACTIONS *
 599              **************************/
 600
 601             r20              = rsq20*rinv20;
 602
 603             qq20             = iq2*jq0;
 604
 605             /* EWALD ELECTROSTATICS */
 606
 607             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 608             ewrt             = r20*ewtabscale;
 609             ewitab           = ewrt;
 610             eweps            = ewrt-ewitab;
 611             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 612             felec            = qq20*rinv20*(rinvsq20-felec);
 613
 614             fscal            = felec;
 615
 616             /* Calculate temporary vectorial force */
 617             tx               = fscal*dx20;
 618             ty               = fscal*dy20;
 619             tz               = fscal*dz20;
 620
 621             /* Update vectorial force */
 622             fix2            += tx;
 623             fiy2            += ty;
 624             fiz2            += tz;
 625             f[j_coord_offset+DIM*0+XX] -= tx;
 626             f[j_coord_offset+DIM*0+YY] -= ty;
 627             f[j_coord_offset+DIM*0+ZZ] -= tz;
 628
 629             /* Inner loop uses 109 flops */
 630         }
 631         /* End of innermost loop */
 632
 633         tx = ty = tz = 0;
 634         f[i_coord_offset+DIM*0+XX] += fix0;
 635         f[i_coord_offset+DIM*0+YY] += fiy0;
 636         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 637         tx                         += fix0;
 638         ty                         += fiy0;
 639         tz                         += fiz0;
 640         f[i_coord_offset+DIM*1+XX] += fix1;
 641         f[i_coord_offset+DIM*1+YY] += fiy1;
 642         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 643         tx                         += fix1;
 644         ty                         += fiy1;
 645         tz                         += fiz1;
 646         f[i_coord_offset+DIM*2+XX] += fix2;
 647         f[i_coord_offset+DIM*2+YY] += fiy2;
 648         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 649         tx                         += fix2;
 650         ty                         += fiy2;
 651         tz                         += fiz2;
 652         fshift[i_shift_offset+XX]  += tx;
 653         fshift[i_shift_offset+YY]  += ty;
 654         fshift[i_shift_offset+ZZ]  += tz;
 655
 656         /* Increment number of inner iterations */
 657         inneriter                  += j_index_end - j_index_start;
 658
 659         /* Outer loop uses 30 flops */
 660     }
 661
 662     /* Increment number of outer iterations */
 663     outeriter        += nri;
 664
 665     /* Update outer/inner flops */
 666
 667     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*109);
 668 }