src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwLJ_GeomW4P1_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_ElecCoul_VdwLJ_GeomW4P1_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_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              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  67     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  68     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  69     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  70     real             velec,felec,velecsum,facel,crf,krf,krf2;
  71     real             *charge;
  72     int              nvdwtype;
  73     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  74     int              *vdwtype;
  75     real             *vdwparam;
  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     /* Setup water-specific parameters */
  95     inr              = nlist->iinr[0];
  96     iq1              = facel*charge[inr+1];
  97     iq2              = facel*charge[inr+2];
  98     iq3              = facel*charge[inr+3];
  99     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 100
 101     outeriter        = 0;
 102     inneriter        = 0;
 103
 104     /* Start outer loop over neighborlists */
 105     for(iidx=0; iidx<nri; iidx++)
 106     {
 107         /* Load shift vector for this list */
 108         i_shift_offset   = DIM*shiftidx[iidx];
 109         shX              = shiftvec[i_shift_offset+XX];
 110         shY              = shiftvec[i_shift_offset+YY];
 111         shZ              = shiftvec[i_shift_offset+ZZ];
 112
 113         /* Load limits for loop over neighbors */
 114         j_index_start    = jindex[iidx];
 115         j_index_end      = jindex[iidx+1];
 116
 117         /* Get outer coordinate index */
 118         inr              = iinr[iidx];
 119         i_coord_offset   = DIM*inr;
 120
 121         /* Load i particle coords and add shift vector */
 122         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 123         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 124         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 125         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 126         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 127         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 128         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 129         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 130         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 131         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 132         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 133         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 134
 135         fix0             = 0.0;
 136         fiy0             = 0.0;
 137         fiz0             = 0.0;
 138         fix1             = 0.0;
 139         fiy1             = 0.0;
 140         fiz1             = 0.0;
 141         fix2             = 0.0;
 142         fiy2             = 0.0;
 143         fiz2             = 0.0;
 144         fix3             = 0.0;
 145         fiy3             = 0.0;
 146         fiz3             = 0.0;
 147
 148         /* Reset potential sums */
 149         velecsum         = 0.0;
 150         vvdwsum          = 0.0;
 151
 152         /* Start inner kernel loop */
 153         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 154         {
 155             /* Get j neighbor index, and coordinate index */
 156             jnr              = jjnr[jidx];
 157             j_coord_offset   = DIM*jnr;
 158
 159             /* load j atom coordinates */
 160             jx0              = x[j_coord_offset+DIM*0+XX];
 161             jy0              = x[j_coord_offset+DIM*0+YY];
 162             jz0              = x[j_coord_offset+DIM*0+ZZ];
 163
 164             /* Calculate displacement vector */
 165             dx00             = ix0 - jx0;
 166             dy00             = iy0 - jy0;
 167             dz00             = iz0 - jz0;
 168             dx10             = ix1 - jx0;
 169             dy10             = iy1 - jy0;
 170             dz10             = iz1 - jz0;
 171             dx20             = ix2 - jx0;
 172             dy20             = iy2 - jy0;
 173             dz20             = iz2 - jz0;
 174             dx30             = ix3 - jx0;
 175             dy30             = iy3 - jy0;
 176             dz30             = iz3 - jz0;
 177
 178             /* Calculate squared distance and things based on it */
 179             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 180             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 181             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 182             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 183
 184             rinv10           = gmx_invsqrt(rsq10);
 185             rinv20           = gmx_invsqrt(rsq20);
 186             rinv30           = gmx_invsqrt(rsq30);
 187
 188             rinvsq00         = 1.0/rsq00;
 189             rinvsq10         = rinv10*rinv10;
 190             rinvsq20         = rinv20*rinv20;
 191             rinvsq30         = rinv30*rinv30;
 192
 193             /* Load parameters for j particles */
 194             jq0              = charge[jnr+0];
 195             vdwjidx0         = 2*vdwtype[jnr+0];
 196
 197             /**************************
 198              * CALCULATE INTERACTIONS *
 199              **************************/
 200
 201             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 202             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 203
 204             /* LENNARD-JONES DISPERSION/REPULSION */
 205
 206             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 207             vvdw6            = c6_00*rinvsix;
 208             vvdw12           = c12_00*rinvsix*rinvsix;
 209             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 210             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 211
 212             /* Update potential sums from outer loop */
 213             vvdwsum         += vvdw;
 214
 215             fscal            = fvdw;
 216
 217             /* Calculate temporary vectorial force */
 218             tx               = fscal*dx00;
 219             ty               = fscal*dy00;
 220             tz               = fscal*dz00;
 221
 222             /* Update vectorial force */
 223             fix0            += tx;
 224             fiy0            += ty;
 225             fiz0            += tz;
 226             f[j_coord_offset+DIM*0+XX] -= tx;
 227             f[j_coord_offset+DIM*0+YY] -= ty;
 228             f[j_coord_offset+DIM*0+ZZ] -= tz;
 229
 230             /**************************
 231              * CALCULATE INTERACTIONS *
 232              **************************/
 233
 234             qq10             = iq1*jq0;
 235
 236             /* COULOMB ELECTROSTATICS */
 237             velec            = qq10*rinv10;
 238             felec            = velec*rinvsq10;
 239
 240             /* Update potential sums from outer loop */
 241             velecsum        += velec;
 242
 243             fscal            = felec;
 244
 245             /* Calculate temporary vectorial force */
 246             tx               = fscal*dx10;
 247             ty               = fscal*dy10;
 248             tz               = fscal*dz10;
 249
 250             /* Update vectorial force */
 251             fix1            += tx;
 252             fiy1            += ty;
 253             fiz1            += tz;
 254             f[j_coord_offset+DIM*0+XX] -= tx;
 255             f[j_coord_offset+DIM*0+YY] -= ty;
 256             f[j_coord_offset+DIM*0+ZZ] -= tz;
 257
 258             /**************************
 259              * CALCULATE INTERACTIONS *
 260              **************************/
 261
 262             qq20             = iq2*jq0;
 263
 264             /* COULOMB ELECTROSTATICS */
 265             velec            = qq20*rinv20;
 266             felec            = velec*rinvsq20;
 267
 268             /* Update potential sums from outer loop */
 269             velecsum        += velec;
 270
 271             fscal            = felec;
 272
 273             /* Calculate temporary vectorial force */
 274             tx               = fscal*dx20;
 275             ty               = fscal*dy20;
 276             tz               = fscal*dz20;
 277
 278             /* Update vectorial force */
 279             fix2            += tx;
 280             fiy2            += ty;
 281             fiz2            += tz;
 282             f[j_coord_offset+DIM*0+XX] -= tx;
 283             f[j_coord_offset+DIM*0+YY] -= ty;
 284             f[j_coord_offset+DIM*0+ZZ] -= tz;
 285
 286             /**************************
 287              * CALCULATE INTERACTIONS *
 288              **************************/
 289
 290             qq30             = iq3*jq0;
 291
 292             /* COULOMB ELECTROSTATICS */
 293             velec            = qq30*rinv30;
 294             felec            = velec*rinvsq30;
 295
 296             /* Update potential sums from outer loop */
 297             velecsum        += velec;
 298
 299             fscal            = felec;
 300
 301             /* Calculate temporary vectorial force */
 302             tx               = fscal*dx30;
 303             ty               = fscal*dy30;
 304             tz               = fscal*dz30;
 305
 306             /* Update vectorial force */
 307             fix3            += tx;
 308             fiy3            += ty;
 309             fiz3            += tz;
 310             f[j_coord_offset+DIM*0+XX] -= tx;
 311             f[j_coord_offset+DIM*0+YY] -= ty;
 312             f[j_coord_offset+DIM*0+ZZ] -= tz;
 313
 314             /* Inner loop uses 116 flops */
 315         }
 316         /* End of innermost loop */
 317
 318         tx = ty = tz = 0;
 319         f[i_coord_offset+DIM*0+XX] += fix0;
 320         f[i_coord_offset+DIM*0+YY] += fiy0;
 321         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 322         tx                         += fix0;
 323         ty                         += fiy0;
 324         tz                         += fiz0;
 325         f[i_coord_offset+DIM*1+XX] += fix1;
 326         f[i_coord_offset+DIM*1+YY] += fiy1;
 327         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 328         tx                         += fix1;
 329         ty                         += fiy1;
 330         tz                         += fiz1;
 331         f[i_coord_offset+DIM*2+XX] += fix2;
 332         f[i_coord_offset+DIM*2+YY] += fiy2;
 333         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 334         tx                         += fix2;
 335         ty                         += fiy2;
 336         tz                         += fiz2;
 337         f[i_coord_offset+DIM*3+XX] += fix3;
 338         f[i_coord_offset+DIM*3+YY] += fiy3;
 339         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 340         tx                         += fix3;
 341         ty                         += fiy3;
 342         tz                         += fiz3;
 343         fshift[i_shift_offset+XX]  += tx;
 344         fshift[i_shift_offset+YY]  += ty;
 345         fshift[i_shift_offset+ZZ]  += tz;
 346
 347         ggid                        = gid[iidx];
 348         /* Update potential energies */
 349         kernel_data->energygrp_elec[ggid] += velecsum;
 350         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 351
 352         /* Increment number of inner iterations */
 353         inneriter                  += j_index_end - j_index_start;
 354
 355         /* Outer loop uses 41 flops */
 356     }
 357
 358     /* Increment number of outer iterations */
 359     outeriter        += nri;
 360
 361     /* Update outer/inner flops */
 362
 363     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*116);
 364 }
 365 /*
 366  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_c
 367  * Electrostatics interaction: Coulomb
 368  * VdW interaction:            LennardJones
 369  * Geometry:                   Water4-Particle
 370  * Calculate force/pot:        Force
 371  */
 372 void
 373 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_c
 374                     (t_nblist * gmx_restrict                nlist,
 375                      rvec * gmx_restrict                    xx,
 376                      rvec * gmx_restrict                    ff,
 377                      t_forcerec * gmx_restrict              fr,
 378                      t_mdatoms * gmx_restrict               mdatoms,
 379                      nb_kernel_data_t * gmx_restrict        kernel_data,
 380                      t_nrnb * gmx_restrict                  nrnb)
 381 {
 382     int              i_shift_offset,i_coord_offset,j_coord_offset;
 383     int              j_index_start,j_index_end;
 384     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 385     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 386     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 387     real             *shiftvec,*fshift,*x,*f;
 388     int              vdwioffset0;
 389     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 390     int              vdwioffset1;
 391     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 392     int              vdwioffset2;
 393     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 394     int              vdwioffset3;
 395     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 396     int              vdwjidx0;
 397     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 398     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 399     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 400     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 401     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 402     real             velec,felec,velecsum,facel,crf,krf,krf2;
 403     real             *charge;
 404     int              nvdwtype;
 405     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 406     int              *vdwtype;
 407     real             *vdwparam;
 408
 409     x                = xx[0];
 410     f                = ff[0];
 411
 412     nri              = nlist->nri;
 413     iinr             = nlist->iinr;
 414     jindex           = nlist->jindex;
 415     jjnr             = nlist->jjnr;
 416     shiftidx         = nlist->shift;
 417     gid              = nlist->gid;
 418     shiftvec         = fr->shift_vec[0];
 419     fshift           = fr->fshift[0];
 420     facel            = fr->epsfac;
 421     charge           = mdatoms->chargeA;
 422     nvdwtype         = fr->ntype;
 423     vdwparam         = fr->nbfp;
 424     vdwtype          = mdatoms->typeA;
 425
 426     /* Setup water-specific parameters */
 427     inr              = nlist->iinr[0];
 428     iq1              = facel*charge[inr+1];
 429     iq2              = facel*charge[inr+2];
 430     iq3              = facel*charge[inr+3];
 431     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 432
 433     outeriter        = 0;
 434     inneriter        = 0;
 435
 436     /* Start outer loop over neighborlists */
 437     for(iidx=0; iidx<nri; iidx++)
 438     {
 439         /* Load shift vector for this list */
 440         i_shift_offset   = DIM*shiftidx[iidx];
 441         shX              = shiftvec[i_shift_offset+XX];
 442         shY              = shiftvec[i_shift_offset+YY];
 443         shZ              = shiftvec[i_shift_offset+ZZ];
 444
 445         /* Load limits for loop over neighbors */
 446         j_index_start    = jindex[iidx];
 447         j_index_end      = jindex[iidx+1];
 448
 449         /* Get outer coordinate index */
 450         inr              = iinr[iidx];
 451         i_coord_offset   = DIM*inr;
 452
 453         /* Load i particle coords and add shift vector */
 454         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 455         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 456         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 457         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 458         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 459         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 460         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 461         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 462         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 463         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 464         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 465         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 466
 467         fix0             = 0.0;
 468         fiy0             = 0.0;
 469         fiz0             = 0.0;
 470         fix1             = 0.0;
 471         fiy1             = 0.0;
 472         fiz1             = 0.0;
 473         fix2             = 0.0;
 474         fiy2             = 0.0;
 475         fiz2             = 0.0;
 476         fix3             = 0.0;
 477         fiy3             = 0.0;
 478         fiz3             = 0.0;
 479
 480         /* Start inner kernel loop */
 481         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 482         {
 483             /* Get j neighbor index, and coordinate index */
 484             jnr              = jjnr[jidx];
 485             j_coord_offset   = DIM*jnr;
 486
 487             /* load j atom coordinates */
 488             jx0              = x[j_coord_offset+DIM*0+XX];
 489             jy0              = x[j_coord_offset+DIM*0+YY];
 490             jz0              = x[j_coord_offset+DIM*0+ZZ];
 491
 492             /* Calculate displacement vector */
 493             dx00             = ix0 - jx0;
 494             dy00             = iy0 - jy0;
 495             dz00             = iz0 - jz0;
 496             dx10             = ix1 - jx0;
 497             dy10             = iy1 - jy0;
 498             dz10             = iz1 - jz0;
 499             dx20             = ix2 - jx0;
 500             dy20             = iy2 - jy0;
 501             dz20             = iz2 - jz0;
 502             dx30             = ix3 - jx0;
 503             dy30             = iy3 - jy0;
 504             dz30             = iz3 - jz0;
 505
 506             /* Calculate squared distance and things based on it */
 507             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 508             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 509             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 510             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 511
 512             rinv10           = gmx_invsqrt(rsq10);
 513             rinv20           = gmx_invsqrt(rsq20);
 514             rinv30           = gmx_invsqrt(rsq30);
 515
 516             rinvsq00         = 1.0/rsq00;
 517             rinvsq10         = rinv10*rinv10;
 518             rinvsq20         = rinv20*rinv20;
 519             rinvsq30         = rinv30*rinv30;
 520
 521             /* Load parameters for j particles */
 522             jq0              = charge[jnr+0];
 523             vdwjidx0         = 2*vdwtype[jnr+0];
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 530             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 531
 532             /* LENNARD-JONES DISPERSION/REPULSION */
 533
 534             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 535             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 536
 537             fscal            = fvdw;
 538
 539             /* Calculate temporary vectorial force */
 540             tx               = fscal*dx00;
 541             ty               = fscal*dy00;
 542             tz               = fscal*dz00;
 543
 544             /* Update vectorial force */
 545             fix0            += tx;
 546             fiy0            += ty;
 547             fiz0            += tz;
 548             f[j_coord_offset+DIM*0+XX] -= tx;
 549             f[j_coord_offset+DIM*0+YY] -= ty;
 550             f[j_coord_offset+DIM*0+ZZ] -= tz;
 551
 552             /**************************
 553              * CALCULATE INTERACTIONS *
 554              **************************/
 555
 556             qq10             = iq1*jq0;
 557
 558             /* COULOMB ELECTROSTATICS */
 559             velec            = qq10*rinv10;
 560             felec            = velec*rinvsq10;
 561
 562             fscal            = felec;
 563
 564             /* Calculate temporary vectorial force */
 565             tx               = fscal*dx10;
 566             ty               = fscal*dy10;
 567             tz               = fscal*dz10;
 568
 569             /* Update vectorial force */
 570             fix1            += tx;
 571             fiy1            += ty;
 572             fiz1            += tz;
 573             f[j_coord_offset+DIM*0+XX] -= tx;
 574             f[j_coord_offset+DIM*0+YY] -= ty;
 575             f[j_coord_offset+DIM*0+ZZ] -= tz;
 576
 577             /**************************
 578              * CALCULATE INTERACTIONS *
 579              **************************/
 580
 581             qq20             = iq2*jq0;
 582
 583             /* COULOMB ELECTROSTATICS */
 584             velec            = qq20*rinv20;
 585             felec            = velec*rinvsq20;
 586
 587             fscal            = felec;
 588
 589             /* Calculate temporary vectorial force */
 590             tx               = fscal*dx20;
 591             ty               = fscal*dy20;
 592             tz               = fscal*dz20;
 593
 594             /* Update vectorial force */
 595             fix2            += tx;
 596             fiy2            += ty;
 597             fiz2            += tz;
 598             f[j_coord_offset+DIM*0+XX] -= tx;
 599             f[j_coord_offset+DIM*0+YY] -= ty;
 600             f[j_coord_offset+DIM*0+ZZ] -= tz;
 601
 602             /**************************
 603              * CALCULATE INTERACTIONS *
 604              **************************/
 605
 606             qq30             = iq3*jq0;
 607
 608             /* COULOMB ELECTROSTATICS */
 609             velec            = qq30*rinv30;
 610             felec            = velec*rinvsq30;
 611
 612             fscal            = felec;
 613
 614             /* Calculate temporary vectorial force */
 615             tx               = fscal*dx30;
 616             ty               = fscal*dy30;
 617             tz               = fscal*dz30;
 618
 619             /* Update vectorial force */
 620             fix3            += tx;
 621             fiy3            += ty;
 622             fiz3            += tz;
 623             f[j_coord_offset+DIM*0+XX] -= tx;
 624             f[j_coord_offset+DIM*0+YY] -= ty;
 625             f[j_coord_offset+DIM*0+ZZ] -= tz;
 626
 627             /* Inner loop uses 108 flops */
 628         }
 629         /* End of innermost loop */
 630
 631         tx = ty = tz = 0;
 632         f[i_coord_offset+DIM*0+XX] += fix0;
 633         f[i_coord_offset+DIM*0+YY] += fiy0;
 634         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 635         tx                         += fix0;
 636         ty                         += fiy0;
 637         tz                         += fiz0;
 638         f[i_coord_offset+DIM*1+XX] += fix1;
 639         f[i_coord_offset+DIM*1+YY] += fiy1;
 640         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 641         tx                         += fix1;
 642         ty                         += fiy1;
 643         tz                         += fiz1;
 644         f[i_coord_offset+DIM*2+XX] += fix2;
 645         f[i_coord_offset+DIM*2+YY] += fiy2;
 646         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 647         tx                         += fix2;
 648         ty                         += fiy2;
 649         tz                         += fiz2;
 650         f[i_coord_offset+DIM*3+XX] += fix3;
 651         f[i_coord_offset+DIM*3+YY] += fiy3;
 652         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 653         tx                         += fix3;
 654         ty                         += fiy3;
 655         tz                         += fiz3;
 656         fshift[i_shift_offset+XX]  += tx;
 657         fshift[i_shift_offset+YY]  += ty;
 658         fshift[i_shift_offset+ZZ]  += tz;
 659
 660         /* Increment number of inner iterations */
 661         inneriter                  += j_index_end - j_index_start;
 662
 663         /* Outer loop uses 39 flops */
 664     }
 665
 666     /* Increment number of outer iterations */
 667     outeriter        += nri;
 668
 669     /* Update outer/inner flops */
 670
 671     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*108);
 672 }