src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwCSTab_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  *
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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_ElecCoul_VdwCSTab_GeomW3P1_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwCSTab_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              vfitab;
  90     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  91     real             *vftab;
  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     vftab            = kernel_data->table_vdw->data;
 111     vftabscale       = kernel_data->table_vdw->scale;
 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             /* Calculate table index by multiplying r with table scale and truncate to integer */
 216             rt               = r00*vftabscale;
 217             vfitab           = rt;
 218             vfeps            = rt-vfitab;
 219             vfitab           = 2*4*vfitab;
 220
 221             /* COULOMB ELECTROSTATICS */
 222             velec            = qq00*rinv00;
 223             felec            = velec*rinvsq00;
 224
 225             /* CUBIC SPLINE TABLE DISPERSION */
 226             vfitab          += 0;
 227             Y                = vftab[vfitab];
 228             F                = vftab[vfitab+1];
 229             Geps             = vfeps*vftab[vfitab+2];
 230             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 231             Fp               = F+Geps+Heps2;
 232             VV               = Y+vfeps*Fp;
 233             vvdw6            = c6_00*VV;
 234             FF               = Fp+Geps+2.0*Heps2;
 235             fvdw6            = c6_00*FF;
 236
 237             /* CUBIC SPLINE TABLE REPULSION */
 238             Y                = vftab[vfitab+4];
 239             F                = vftab[vfitab+5];
 240             Geps             = vfeps*vftab[vfitab+6];
 241             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 242             Fp               = F+Geps+Heps2;
 243             VV               = Y+vfeps*Fp;
 244             vvdw12           = c12_00*VV;
 245             FF               = Fp+Geps+2.0*Heps2;
 246             fvdw12           = c12_00*FF;
 247             vvdw             = vvdw12+vvdw6;
 248             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 249
 250             /* Update potential sums from outer loop */
 251             velecsum        += velec;
 252             vvdwsum         += vvdw;
 253
 254             fscal            = felec+fvdw;
 255
 256             /* Calculate temporary vectorial force */
 257             tx               = fscal*dx00;
 258             ty               = fscal*dy00;
 259             tz               = fscal*dz00;
 260
 261             /* Update vectorial force */
 262             fix0            += tx;
 263             fiy0            += ty;
 264             fiz0            += tz;
 265             f[j_coord_offset+DIM*0+XX] -= tx;
 266             f[j_coord_offset+DIM*0+YY] -= ty;
 267             f[j_coord_offset+DIM*0+ZZ] -= tz;
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             qq10             = iq1*jq0;
 274
 275             /* COULOMB ELECTROSTATICS */
 276             velec            = qq10*rinv10;
 277             felec            = velec*rinvsq10;
 278
 279             /* Update potential sums from outer loop */
 280             velecsum        += velec;
 281
 282             fscal            = felec;
 283
 284             /* Calculate temporary vectorial force */
 285             tx               = fscal*dx10;
 286             ty               = fscal*dy10;
 287             tz               = fscal*dz10;
 288
 289             /* Update vectorial force */
 290             fix1            += tx;
 291             fiy1            += ty;
 292             fiz1            += tz;
 293             f[j_coord_offset+DIM*0+XX] -= tx;
 294             f[j_coord_offset+DIM*0+YY] -= ty;
 295             f[j_coord_offset+DIM*0+ZZ] -= tz;
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             qq20             = iq2*jq0;
 302
 303             /* COULOMB ELECTROSTATICS */
 304             velec            = qq20*rinv20;
 305             felec            = velec*rinvsq20;
 306
 307             /* Update potential sums from outer loop */
 308             velecsum        += velec;
 309
 310             fscal            = felec;
 311
 312             /* Calculate temporary vectorial force */
 313             tx               = fscal*dx20;
 314             ty               = fscal*dy20;
 315             tz               = fscal*dz20;
 316
 317             /* Update vectorial force */
 318             fix2            += tx;
 319             fiy2            += ty;
 320             fiz2            += tz;
 321             f[j_coord_offset+DIM*0+XX] -= tx;
 322             f[j_coord_offset+DIM*0+YY] -= ty;
 323             f[j_coord_offset+DIM*0+ZZ] -= tz;
 324
 325             /* Inner loop uses 118 flops */
 326         }
 327         /* End of innermost loop */
 328
 329         tx = ty = tz = 0;
 330         f[i_coord_offset+DIM*0+XX] += fix0;
 331         f[i_coord_offset+DIM*0+YY] += fiy0;
 332         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 333         tx                         += fix0;
 334         ty                         += fiy0;
 335         tz                         += fiz0;
 336         f[i_coord_offset+DIM*1+XX] += fix1;
 337         f[i_coord_offset+DIM*1+YY] += fiy1;
 338         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 339         tx                         += fix1;
 340         ty                         += fiy1;
 341         tz                         += fiz1;
 342         f[i_coord_offset+DIM*2+XX] += fix2;
 343         f[i_coord_offset+DIM*2+YY] += fiy2;
 344         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 345         tx                         += fix2;
 346         ty                         += fiy2;
 347         tz                         += fiz2;
 348         fshift[i_shift_offset+XX]  += tx;
 349         fshift[i_shift_offset+YY]  += ty;
 350         fshift[i_shift_offset+ZZ]  += tz;
 351
 352         ggid                        = gid[iidx];
 353         /* Update potential energies */
 354         kernel_data->energygrp_elec[ggid] += velecsum;
 355         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 356
 357         /* Increment number of inner iterations */
 358         inneriter                  += j_index_end - j_index_start;
 359
 360         /* Outer loop uses 32 flops */
 361     }
 362
 363     /* Increment number of outer iterations */
 364     outeriter        += nri;
 365
 366     /* Update outer/inner flops */
 367
 368     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*118);
 369 }
 370 /*
 371  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_c
 372  * Electrostatics interaction: Coulomb
 373  * VdW interaction:            CubicSplineTable
 374  * Geometry:                   Water3-Particle
 375  * Calculate force/pot:        Force
 376  */
 377 void
 378 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_c
 379                     (t_nblist                    * gmx_restrict       nlist,
 380                      rvec                        * gmx_restrict          xx,
 381                      rvec                        * gmx_restrict          ff,
 382                      t_forcerec                  * gmx_restrict          fr,
 383                      t_mdatoms                   * gmx_restrict     mdatoms,
 384                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 385                      t_nrnb                      * gmx_restrict        nrnb)
 386 {
 387     int              i_shift_offset,i_coord_offset,j_coord_offset;
 388     int              j_index_start,j_index_end;
 389     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 390     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 391     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 392     real             *shiftvec,*fshift,*x,*f;
 393     int              vdwioffset0;
 394     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 395     int              vdwioffset1;
 396     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 397     int              vdwioffset2;
 398     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 399     int              vdwjidx0;
 400     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 401     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 402     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 403     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 404     real             velec,felec,velecsum,facel,crf,krf,krf2;
 405     real             *charge;
 406     int              nvdwtype;
 407     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 408     int              *vdwtype;
 409     real             *vdwparam;
 410     int              vfitab;
 411     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 412     real             *vftab;
 413
 414     x                = xx[0];
 415     f                = ff[0];
 416
 417     nri              = nlist->nri;
 418     iinr             = nlist->iinr;
 419     jindex           = nlist->jindex;
 420     jjnr             = nlist->jjnr;
 421     shiftidx         = nlist->shift;
 422     gid              = nlist->gid;
 423     shiftvec         = fr->shift_vec[0];
 424     fshift           = fr->fshift[0];
 425     facel            = fr->epsfac;
 426     charge           = mdatoms->chargeA;
 427     nvdwtype         = fr->ntype;
 428     vdwparam         = fr->nbfp;
 429     vdwtype          = mdatoms->typeA;
 430
 431     vftab            = kernel_data->table_vdw->data;
 432     vftabscale       = kernel_data->table_vdw->scale;
 433
 434     /* Setup water-specific parameters */
 435     inr              = nlist->iinr[0];
 436     iq0              = facel*charge[inr+0];
 437     iq1              = facel*charge[inr+1];
 438     iq2              = facel*charge[inr+2];
 439     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 440
 441     outeriter        = 0;
 442     inneriter        = 0;
 443
 444     /* Start outer loop over neighborlists */
 445     for(iidx=0; iidx<nri; iidx++)
 446     {
 447         /* Load shift vector for this list */
 448         i_shift_offset   = DIM*shiftidx[iidx];
 449         shX              = shiftvec[i_shift_offset+XX];
 450         shY              = shiftvec[i_shift_offset+YY];
 451         shZ              = shiftvec[i_shift_offset+ZZ];
 452
 453         /* Load limits for loop over neighbors */
 454         j_index_start    = jindex[iidx];
 455         j_index_end      = jindex[iidx+1];
 456
 457         /* Get outer coordinate index */
 458         inr              = iinr[iidx];
 459         i_coord_offset   = DIM*inr;
 460
 461         /* Load i particle coords and add shift vector */
 462         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 463         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 464         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 465         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 466         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 467         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 468         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 469         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 470         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 471
 472         fix0             = 0.0;
 473         fiy0             = 0.0;
 474         fiz0             = 0.0;
 475         fix1             = 0.0;
 476         fiy1             = 0.0;
 477         fiz1             = 0.0;
 478         fix2             = 0.0;
 479         fiy2             = 0.0;
 480         fiz2             = 0.0;
 481
 482         /* Start inner kernel loop */
 483         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 484         {
 485             /* Get j neighbor index, and coordinate index */
 486             jnr              = jjnr[jidx];
 487             j_coord_offset   = DIM*jnr;
 488
 489             /* load j atom coordinates */
 490             jx0              = x[j_coord_offset+DIM*0+XX];
 491             jy0              = x[j_coord_offset+DIM*0+YY];
 492             jz0              = x[j_coord_offset+DIM*0+ZZ];
 493
 494             /* Calculate displacement vector */
 495             dx00             = ix0 - jx0;
 496             dy00             = iy0 - jy0;
 497             dz00             = iz0 - jz0;
 498             dx10             = ix1 - jx0;
 499             dy10             = iy1 - jy0;
 500             dz10             = iz1 - jz0;
 501             dx20             = ix2 - jx0;
 502             dy20             = iy2 - jy0;
 503             dz20             = iz2 - jz0;
 504
 505             /* Calculate squared distance and things based on it */
 506             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 507             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 508             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 509
 510             rinv00           = gmx_invsqrt(rsq00);
 511             rinv10           = gmx_invsqrt(rsq10);
 512             rinv20           = gmx_invsqrt(rsq20);
 513
 514             rinvsq00         = rinv00*rinv00;
 515             rinvsq10         = rinv10*rinv10;
 516             rinvsq20         = rinv20*rinv20;
 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           = 2*4*vfitab;
 537
 538             /* COULOMB ELECTROSTATICS */
 539             velec            = qq00*rinv00;
 540             felec            = velec*rinvsq00;
 541
 542             /* CUBIC SPLINE TABLE DISPERSION */
 543             vfitab          += 0;
 544             F                = vftab[vfitab+1];
 545             Geps             = vfeps*vftab[vfitab+2];
 546             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 547             Fp               = F+Geps+Heps2;
 548             FF               = Fp+Geps+2.0*Heps2;
 549             fvdw6            = c6_00*FF;
 550
 551             /* CUBIC SPLINE TABLE REPULSION */
 552             F                = vftab[vfitab+5];
 553             Geps             = vfeps*vftab[vfitab+6];
 554             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 555             Fp               = F+Geps+Heps2;
 556             FF               = Fp+Geps+2.0*Heps2;
 557             fvdw12           = c12_00*FF;
 558             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 559
 560             fscal            = felec+fvdw;
 561
 562             /* Calculate temporary vectorial force */
 563             tx               = fscal*dx00;
 564             ty               = fscal*dy00;
 565             tz               = fscal*dz00;
 566
 567             /* Update vectorial force */
 568             fix0            += tx;
 569             fiy0            += ty;
 570             fiz0            += tz;
 571             f[j_coord_offset+DIM*0+XX] -= tx;
 572             f[j_coord_offset+DIM*0+YY] -= ty;
 573             f[j_coord_offset+DIM*0+ZZ] -= tz;
 574
 575             /**************************
 576              * CALCULATE INTERACTIONS *
 577              **************************/
 578
 579             qq10             = iq1*jq0;
 580
 581             /* COULOMB ELECTROSTATICS */
 582             velec            = qq10*rinv10;
 583             felec            = velec*rinvsq10;
 584
 585             fscal            = felec;
 586
 587             /* Calculate temporary vectorial force */
 588             tx               = fscal*dx10;
 589             ty               = fscal*dy10;
 590             tz               = fscal*dz10;
 591
 592             /* Update vectorial force */
 593             fix1            += tx;
 594             fiy1            += ty;
 595             fiz1            += tz;
 596             f[j_coord_offset+DIM*0+XX] -= tx;
 597             f[j_coord_offset+DIM*0+YY] -= ty;
 598             f[j_coord_offset+DIM*0+ZZ] -= tz;
 599
 600             /**************************
 601              * CALCULATE INTERACTIONS *
 602              **************************/
 603
 604             qq20             = iq2*jq0;
 605
 606             /* COULOMB ELECTROSTATICS */
 607             velec            = qq20*rinv20;
 608             felec            = velec*rinvsq20;
 609
 610             fscal            = felec;
 611
 612             /* Calculate temporary vectorial force */
 613             tx               = fscal*dx20;
 614             ty               = fscal*dy20;
 615             tz               = fscal*dz20;
 616
 617             /* Update vectorial force */
 618             fix2            += tx;
 619             fiy2            += ty;
 620             fiz2            += tz;
 621             f[j_coord_offset+DIM*0+XX] -= tx;
 622             f[j_coord_offset+DIM*0+YY] -= ty;
 623             f[j_coord_offset+DIM*0+ZZ] -= tz;
 624
 625             /* Inner loop uses 107 flops */
 626         }
 627         /* End of innermost loop */
 628
 629         tx = ty = tz = 0;
 630         f[i_coord_offset+DIM*0+XX] += fix0;
 631         f[i_coord_offset+DIM*0+YY] += fiy0;
 632         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 633         tx                         += fix0;
 634         ty                         += fiy0;
 635         tz                         += fiz0;
 636         f[i_coord_offset+DIM*1+XX] += fix1;
 637         f[i_coord_offset+DIM*1+YY] += fiy1;
 638         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 639         tx                         += fix1;
 640         ty                         += fiy1;
 641         tz                         += fiz1;
 642         f[i_coord_offset+DIM*2+XX] += fix2;
 643         f[i_coord_offset+DIM*2+YY] += fiy2;
 644         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 645         tx                         += fix2;
 646         ty                         += fiy2;
 647         tz                         += fiz2;
 648         fshift[i_shift_offset+XX]  += tx;
 649         fshift[i_shift_offset+YY]  += ty;
 650         fshift[i_shift_offset+ZZ]  += tz;
 651
 652         /* Increment number of inner iterations */
 653         inneriter                  += j_index_end - j_index_start;
 654
 655         /* Outer loop uses 30 flops */
 656     }
 657
 658     /* Increment number of outer iterations */
 659     outeriter        += nri;
 660
 661     /* Update outer/inner flops */
 662
 663     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*107);
 664 }