src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwNone_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_ElecEw_VdwNone_GeomW4P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            None
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_VdwNone_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              vdwioffset1;
  57     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  58     int              vdwioffset2;
  59     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  60     int              vdwioffset3;
  61     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  65     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  66     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              ewitab;
  70     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  71     real             *ewtab;
  72
  73     x                = xx[0];
  74     f                = ff[0];
  75
  76     nri              = nlist->nri;
  77     iinr             = nlist->iinr;
  78     jindex           = nlist->jindex;
  79     jjnr             = nlist->jjnr;
  80     shiftidx         = nlist->shift;
  81     gid              = nlist->gid;
  82     shiftvec         = fr->shift_vec[0];
  83     fshift           = fr->fshift[0];
  84     facel            = fr->epsfac;
  85     charge           = mdatoms->chargeA;
  86
  87     sh_ewald         = fr->ic->sh_ewald;
  88     ewtab            = fr->ic->tabq_coul_FDV0;
  89     ewtabscale       = fr->ic->tabq_scale;
  90     ewtabhalfspace   = 0.5/ewtabscale;
  91
  92     /* Setup water-specific parameters */
  93     inr              = nlist->iinr[0];
  94     iq1              = facel*charge[inr+1];
  95     iq2              = facel*charge[inr+2];
  96     iq3              = facel*charge[inr+3];
  97
  98     outeriter        = 0;
  99     inneriter        = 0;
 100
 101     /* Start outer loop over neighborlists */
 102     for(iidx=0; iidx<nri; iidx++)
 103     {
 104         /* Load shift vector for this list */
 105         i_shift_offset   = DIM*shiftidx[iidx];
 106         shX              = shiftvec[i_shift_offset+XX];
 107         shY              = shiftvec[i_shift_offset+YY];
 108         shZ              = shiftvec[i_shift_offset+ZZ];
 109
 110         /* Load limits for loop over neighbors */
 111         j_index_start    = jindex[iidx];
 112         j_index_end      = jindex[iidx+1];
 113
 114         /* Get outer coordinate index */
 115         inr              = iinr[iidx];
 116         i_coord_offset   = DIM*inr;
 117
 118         /* Load i particle coords and add shift vector */
 119         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 120         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 121         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 122         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 123         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 124         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 125         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 126         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 127         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 128
 129         fix1             = 0.0;
 130         fiy1             = 0.0;
 131         fiz1             = 0.0;
 132         fix2             = 0.0;
 133         fiy2             = 0.0;
 134         fiz2             = 0.0;
 135         fix3             = 0.0;
 136         fiy3             = 0.0;
 137         fiz3             = 0.0;
 138
 139         /* Reset potential sums */
 140         velecsum         = 0.0;
 141
 142         /* Start inner kernel loop */
 143         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 144         {
 145             /* Get j neighbor index, and coordinate index */
 146             jnr              = jjnr[jidx];
 147             j_coord_offset   = DIM*jnr;
 148
 149             /* load j atom coordinates */
 150             jx0              = x[j_coord_offset+DIM*0+XX];
 151             jy0              = x[j_coord_offset+DIM*0+YY];
 152             jz0              = x[j_coord_offset+DIM*0+ZZ];
 153
 154             /* Calculate displacement vector */
 155             dx10             = ix1 - jx0;
 156             dy10             = iy1 - jy0;
 157             dz10             = iz1 - jz0;
 158             dx20             = ix2 - jx0;
 159             dy20             = iy2 - jy0;
 160             dz20             = iz2 - jz0;
 161             dx30             = ix3 - jx0;
 162             dy30             = iy3 - jy0;
 163             dz30             = iz3 - jz0;
 164
 165             /* Calculate squared distance and things based on it */
 166             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 167             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 168             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 169
 170             rinv10           = gmx_invsqrt(rsq10);
 171             rinv20           = gmx_invsqrt(rsq20);
 172             rinv30           = gmx_invsqrt(rsq30);
 173
 174             rinvsq10         = rinv10*rinv10;
 175             rinvsq20         = rinv20*rinv20;
 176             rinvsq30         = rinv30*rinv30;
 177
 178             /* Load parameters for j particles */
 179             jq0              = charge[jnr+0];
 180
 181             /**************************
 182              * CALCULATE INTERACTIONS *
 183              **************************/
 184
 185             r10              = rsq10*rinv10;
 186
 187             qq10             = iq1*jq0;
 188
 189             /* EWALD ELECTROSTATICS */
 190
 191             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 192             ewrt             = r10*ewtabscale;
 193             ewitab           = ewrt;
 194             eweps            = ewrt-ewitab;
 195             ewitab           = 4*ewitab;
 196             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 197             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 198             felec            = qq10*rinv10*(rinvsq10-felec);
 199
 200             /* Update potential sums from outer loop */
 201             velecsum        += velec;
 202
 203             fscal            = felec;
 204
 205             /* Calculate temporary vectorial force */
 206             tx               = fscal*dx10;
 207             ty               = fscal*dy10;
 208             tz               = fscal*dz10;
 209
 210             /* Update vectorial force */
 211             fix1            += tx;
 212             fiy1            += ty;
 213             fiz1            += tz;
 214             f[j_coord_offset+DIM*0+XX] -= tx;
 215             f[j_coord_offset+DIM*0+YY] -= ty;
 216             f[j_coord_offset+DIM*0+ZZ] -= tz;
 217
 218             /**************************
 219              * CALCULATE INTERACTIONS *
 220              **************************/
 221
 222             r20              = rsq20*rinv20;
 223
 224             qq20             = iq2*jq0;
 225
 226             /* EWALD ELECTROSTATICS */
 227
 228             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 229             ewrt             = r20*ewtabscale;
 230             ewitab           = ewrt;
 231             eweps            = ewrt-ewitab;
 232             ewitab           = 4*ewitab;
 233             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 234             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 235             felec            = qq20*rinv20*(rinvsq20-felec);
 236
 237             /* Update potential sums from outer loop */
 238             velecsum        += velec;
 239
 240             fscal            = felec;
 241
 242             /* Calculate temporary vectorial force */
 243             tx               = fscal*dx20;
 244             ty               = fscal*dy20;
 245             tz               = fscal*dz20;
 246
 247             /* Update vectorial force */
 248             fix2            += tx;
 249             fiy2            += ty;
 250             fiz2            += 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             r30              = rsq30*rinv30;
 260
 261             qq30             = iq3*jq0;
 262
 263             /* EWALD ELECTROSTATICS */
 264
 265             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 266             ewrt             = r30*ewtabscale;
 267             ewitab           = ewrt;
 268             eweps            = ewrt-ewitab;
 269             ewitab           = 4*ewitab;
 270             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 271             velec            = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 272             felec            = qq30*rinv30*(rinvsq30-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*dx30;
 281             ty               = fscal*dy30;
 282             tz               = fscal*dz30;
 283
 284             /* Update vectorial force */
 285             fix3            += tx;
 286             fiy3            += ty;
 287             fiz3            += 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             /* Inner loop uses 123 flops */
 293         }
 294         /* End of innermost loop */
 295
 296         tx = ty = tz = 0;
 297         f[i_coord_offset+DIM*1+XX] += fix1;
 298         f[i_coord_offset+DIM*1+YY] += fiy1;
 299         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 300         tx                         += fix1;
 301         ty                         += fiy1;
 302         tz                         += fiz1;
 303         f[i_coord_offset+DIM*2+XX] += fix2;
 304         f[i_coord_offset+DIM*2+YY] += fiy2;
 305         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 306         tx                         += fix2;
 307         ty                         += fiy2;
 308         tz                         += fiz2;
 309         f[i_coord_offset+DIM*3+XX] += fix3;
 310         f[i_coord_offset+DIM*3+YY] += fiy3;
 311         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 312         tx                         += fix3;
 313         ty                         += fiy3;
 314         tz                         += fiz3;
 315         fshift[i_shift_offset+XX]  += tx;
 316         fshift[i_shift_offset+YY]  += ty;
 317         fshift[i_shift_offset+ZZ]  += tz;
 318
 319         ggid                        = gid[iidx];
 320         /* Update potential energies */
 321         kernel_data->energygrp_elec[ggid] += velecsum;
 322
 323         /* Increment number of inner iterations */
 324         inneriter                  += j_index_end - j_index_start;
 325
 326         /* Outer loop uses 31 flops */
 327     }
 328
 329     /* Increment number of outer iterations */
 330     outeriter        += nri;
 331
 332     /* Update outer/inner flops */
 333
 334     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*31 + inneriter*123);
 335 }
 336 /*
 337  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4P1_F_c
 338  * Electrostatics interaction: Ewald
 339  * VdW interaction:            None
 340  * Geometry:                   Water4-Particle
 341  * Calculate force/pot:        Force
 342  */
 343 void
 344 nb_kernel_ElecEw_VdwNone_GeomW4P1_F_c
 345                     (t_nblist * gmx_restrict                nlist,
 346                      rvec * gmx_restrict                    xx,
 347                      rvec * gmx_restrict                    ff,
 348                      t_forcerec * gmx_restrict              fr,
 349                      t_mdatoms * gmx_restrict               mdatoms,
 350                      nb_kernel_data_t * gmx_restrict        kernel_data,
 351                      t_nrnb * gmx_restrict                  nrnb)
 352 {
 353     int              i_shift_offset,i_coord_offset,j_coord_offset;
 354     int              j_index_start,j_index_end;
 355     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 356     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 357     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 358     real             *shiftvec,*fshift,*x,*f;
 359     int              vdwioffset1;
 360     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 361     int              vdwioffset2;
 362     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 363     int              vdwioffset3;
 364     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 365     int              vdwjidx0;
 366     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 367     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 368     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 369     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 370     real             velec,felec,velecsum,facel,crf,krf,krf2;
 371     real             *charge;
 372     int              ewitab;
 373     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 374     real             *ewtab;
 375
 376     x                = xx[0];
 377     f                = ff[0];
 378
 379     nri              = nlist->nri;
 380     iinr             = nlist->iinr;
 381     jindex           = nlist->jindex;
 382     jjnr             = nlist->jjnr;
 383     shiftidx         = nlist->shift;
 384     gid              = nlist->gid;
 385     shiftvec         = fr->shift_vec[0];
 386     fshift           = fr->fshift[0];
 387     facel            = fr->epsfac;
 388     charge           = mdatoms->chargeA;
 389
 390     sh_ewald         = fr->ic->sh_ewald;
 391     ewtab            = fr->ic->tabq_coul_F;
 392     ewtabscale       = fr->ic->tabq_scale;
 393     ewtabhalfspace   = 0.5/ewtabscale;
 394
 395     /* Setup water-specific parameters */
 396     inr              = nlist->iinr[0];
 397     iq1              = facel*charge[inr+1];
 398     iq2              = facel*charge[inr+2];
 399     iq3              = facel*charge[inr+3];
 400
 401     outeriter        = 0;
 402     inneriter        = 0;
 403
 404     /* Start outer loop over neighborlists */
 405     for(iidx=0; iidx<nri; iidx++)
 406     {
 407         /* Load shift vector for this list */
 408         i_shift_offset   = DIM*shiftidx[iidx];
 409         shX              = shiftvec[i_shift_offset+XX];
 410         shY              = shiftvec[i_shift_offset+YY];
 411         shZ              = shiftvec[i_shift_offset+ZZ];
 412
 413         /* Load limits for loop over neighbors */
 414         j_index_start    = jindex[iidx];
 415         j_index_end      = jindex[iidx+1];
 416
 417         /* Get outer coordinate index */
 418         inr              = iinr[iidx];
 419         i_coord_offset   = DIM*inr;
 420
 421         /* Load i particle coords and add shift vector */
 422         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 423         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 424         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 425         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 426         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 427         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 428         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 429         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 430         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 431
 432         fix1             = 0.0;
 433         fiy1             = 0.0;
 434         fiz1             = 0.0;
 435         fix2             = 0.0;
 436         fiy2             = 0.0;
 437         fiz2             = 0.0;
 438         fix3             = 0.0;
 439         fiy3             = 0.0;
 440         fiz3             = 0.0;
 441
 442         /* Start inner kernel loop */
 443         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 444         {
 445             /* Get j neighbor index, and coordinate index */
 446             jnr              = jjnr[jidx];
 447             j_coord_offset   = DIM*jnr;
 448
 449             /* load j atom coordinates */
 450             jx0              = x[j_coord_offset+DIM*0+XX];
 451             jy0              = x[j_coord_offset+DIM*0+YY];
 452             jz0              = x[j_coord_offset+DIM*0+ZZ];
 453
 454             /* Calculate displacement vector */
 455             dx10             = ix1 - jx0;
 456             dy10             = iy1 - jy0;
 457             dz10             = iz1 - jz0;
 458             dx20             = ix2 - jx0;
 459             dy20             = iy2 - jy0;
 460             dz20             = iz2 - jz0;
 461             dx30             = ix3 - jx0;
 462             dy30             = iy3 - jy0;
 463             dz30             = iz3 - jz0;
 464
 465             /* Calculate squared distance and things based on it */
 466             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 467             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 468             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 469
 470             rinv10           = gmx_invsqrt(rsq10);
 471             rinv20           = gmx_invsqrt(rsq20);
 472             rinv30           = gmx_invsqrt(rsq30);
 473
 474             rinvsq10         = rinv10*rinv10;
 475             rinvsq20         = rinv20*rinv20;
 476             rinvsq30         = rinv30*rinv30;
 477
 478             /* Load parameters for j particles */
 479             jq0              = charge[jnr+0];
 480
 481             /**************************
 482              * CALCULATE INTERACTIONS *
 483              **************************/
 484
 485             r10              = rsq10*rinv10;
 486
 487             qq10             = iq1*jq0;
 488
 489             /* EWALD ELECTROSTATICS */
 490
 491             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 492             ewrt             = r10*ewtabscale;
 493             ewitab           = ewrt;
 494             eweps            = ewrt-ewitab;
 495             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 496             felec            = qq10*rinv10*(rinvsq10-felec);
 497
 498             fscal            = felec;
 499
 500             /* Calculate temporary vectorial force */
 501             tx               = fscal*dx10;
 502             ty               = fscal*dy10;
 503             tz               = fscal*dz10;
 504
 505             /* Update vectorial force */
 506             fix1            += tx;
 507             fiy1            += ty;
 508             fiz1            += tz;
 509             f[j_coord_offset+DIM*0+XX] -= tx;
 510             f[j_coord_offset+DIM*0+YY] -= ty;
 511             f[j_coord_offset+DIM*0+ZZ] -= tz;
 512
 513             /**************************
 514              * CALCULATE INTERACTIONS *
 515              **************************/
 516
 517             r20              = rsq20*rinv20;
 518
 519             qq20             = iq2*jq0;
 520
 521             /* EWALD ELECTROSTATICS */
 522
 523             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 524             ewrt             = r20*ewtabscale;
 525             ewitab           = ewrt;
 526             eweps            = ewrt-ewitab;
 527             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 528             felec            = qq20*rinv20*(rinvsq20-felec);
 529
 530             fscal            = felec;
 531
 532             /* Calculate temporary vectorial force */
 533             tx               = fscal*dx20;
 534             ty               = fscal*dy20;
 535             tz               = fscal*dz20;
 536
 537             /* Update vectorial force */
 538             fix2            += tx;
 539             fiy2            += ty;
 540             fiz2            += tz;
 541             f[j_coord_offset+DIM*0+XX] -= tx;
 542             f[j_coord_offset+DIM*0+YY] -= ty;
 543             f[j_coord_offset+DIM*0+ZZ] -= tz;
 544
 545             /**************************
 546              * CALCULATE INTERACTIONS *
 547              **************************/
 548
 549             r30              = rsq30*rinv30;
 550
 551             qq30             = iq3*jq0;
 552
 553             /* EWALD ELECTROSTATICS */
 554
 555             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 556             ewrt             = r30*ewtabscale;
 557             ewitab           = ewrt;
 558             eweps            = ewrt-ewitab;
 559             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 560             felec            = qq30*rinv30*(rinvsq30-felec);
 561
 562             fscal            = felec;
 563
 564             /* Calculate temporary vectorial force */
 565             tx               = fscal*dx30;
 566             ty               = fscal*dy30;
 567             tz               = fscal*dz30;
 568
 569             /* Update vectorial force */
 570             fix3            += tx;
 571             fiy3            += ty;
 572             fiz3            += 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             /* Inner loop uses 102 flops */
 578         }
 579         /* End of innermost loop */
 580
 581         tx = ty = tz = 0;
 582         f[i_coord_offset+DIM*1+XX] += fix1;
 583         f[i_coord_offset+DIM*1+YY] += fiy1;
 584         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 585         tx                         += fix1;
 586         ty                         += fiy1;
 587         tz                         += fiz1;
 588         f[i_coord_offset+DIM*2+XX] += fix2;
 589         f[i_coord_offset+DIM*2+YY] += fiy2;
 590         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 591         tx                         += fix2;
 592         ty                         += fiy2;
 593         tz                         += fiz2;
 594         f[i_coord_offset+DIM*3+XX] += fix3;
 595         f[i_coord_offset+DIM*3+YY] += fiy3;
 596         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 597         tx                         += fix3;
 598         ty                         += fiy3;
 599         tz                         += fiz3;
 600         fshift[i_shift_offset+XX]  += tx;
 601         fshift[i_shift_offset+YY]  += ty;
 602         fshift[i_shift_offset+ZZ]  += tz;
 603
 604         /* Increment number of inner iterations */
 605         inneriter                  += j_index_end - j_index_start;
 606
 607         /* Outer loop uses 30 flops */
 608     }
 609
 610     /* Increment number of outer iterations */
 611     outeriter        += nri;
 612
 613     /* Update outer/inner flops */
 614
 615     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*30 + inneriter*102);
 616 }