src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwNone_GeomW4P1_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.
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  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_VdwNone_GeomW4P1_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            None
  51  * Geometry:                   Water4-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEw_VdwNone_GeomW4P1_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              vdwioffset1;
  71     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  72     int              vdwioffset2;
  73     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  74     int              vdwioffset3;
  75     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  79     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  80     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  81     real             velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     int              ewitab;
  84     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  85     real             *ewtab;
  86
  87     x                = xx[0];
  88     f                = ff[0];
  89
  90     nri              = nlist->nri;
  91     iinr             = nlist->iinr;
  92     jindex           = nlist->jindex;
  93     jjnr             = nlist->jjnr;
  94     shiftidx         = nlist->shift;
  95     gid              = nlist->gid;
  96     shiftvec         = fr->shift_vec[0];
  97     fshift           = fr->fshift[0];
  98     facel            = fr->epsfac;
  99     charge           = mdatoms->chargeA;
 100
 101     sh_ewald         = fr->ic->sh_ewald;
 102     ewtab            = fr->ic->tabq_coul_FDV0;
 103     ewtabscale       = fr->ic->tabq_scale;
 104     ewtabhalfspace   = 0.5/ewtabscale;
 105
 106     /* Setup water-specific parameters */
 107     inr              = nlist->iinr[0];
 108     iq1              = facel*charge[inr+1];
 109     iq2              = facel*charge[inr+2];
 110     iq3              = facel*charge[inr+3];
 111
 112     outeriter        = 0;
 113     inneriter        = 0;
 114
 115     /* Start outer loop over neighborlists */
 116     for(iidx=0; iidx<nri; iidx++)
 117     {
 118         /* Load shift vector for this list */
 119         i_shift_offset   = DIM*shiftidx[iidx];
 120         shX              = shiftvec[i_shift_offset+XX];
 121         shY              = shiftvec[i_shift_offset+YY];
 122         shZ              = shiftvec[i_shift_offset+ZZ];
 123
 124         /* Load limits for loop over neighbors */
 125         j_index_start    = jindex[iidx];
 126         j_index_end      = jindex[iidx+1];
 127
 128         /* Get outer coordinate index */
 129         inr              = iinr[iidx];
 130         i_coord_offset   = DIM*inr;
 131
 132         /* Load i particle coords and add shift vector */
 133         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 134         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 135         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 136         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 137         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 138         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 139         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 140         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 141         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 142
 143         fix1             = 0.0;
 144         fiy1             = 0.0;
 145         fiz1             = 0.0;
 146         fix2             = 0.0;
 147         fiy2             = 0.0;
 148         fiz2             = 0.0;
 149         fix3             = 0.0;
 150         fiy3             = 0.0;
 151         fiz3             = 0.0;
 152
 153         /* Reset potential sums */
 154         velecsum         = 0.0;
 155
 156         /* Start inner kernel loop */
 157         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 158         {
 159             /* Get j neighbor index, and coordinate index */
 160             jnr              = jjnr[jidx];
 161             j_coord_offset   = DIM*jnr;
 162
 163             /* load j atom coordinates */
 164             jx0              = x[j_coord_offset+DIM*0+XX];
 165             jy0              = x[j_coord_offset+DIM*0+YY];
 166             jz0              = x[j_coord_offset+DIM*0+ZZ];
 167
 168             /* Calculate displacement vector */
 169             dx10             = ix1 - jx0;
 170             dy10             = iy1 - jy0;
 171             dz10             = iz1 - jz0;
 172             dx20             = ix2 - jx0;
 173             dy20             = iy2 - jy0;
 174             dz20             = iz2 - jz0;
 175             dx30             = ix3 - jx0;
 176             dy30             = iy3 - jy0;
 177             dz30             = iz3 - jz0;
 178
 179             /* Calculate squared distance and things based on it */
 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             rinvsq10         = rinv10*rinv10;
 189             rinvsq20         = rinv20*rinv20;
 190             rinvsq30         = rinv30*rinv30;
 191
 192             /* Load parameters for j particles */
 193             jq0              = charge[jnr+0];
 194
 195             /**************************
 196              * CALCULATE INTERACTIONS *
 197              **************************/
 198
 199             r10              = rsq10*rinv10;
 200
 201             qq10             = iq1*jq0;
 202
 203             /* EWALD ELECTROSTATICS */
 204
 205             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 206             ewrt             = r10*ewtabscale;
 207             ewitab           = ewrt;
 208             eweps            = ewrt-ewitab;
 209             ewitab           = 4*ewitab;
 210             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 211             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 212             felec            = qq10*rinv10*(rinvsq10-felec);
 213
 214             /* Update potential sums from outer loop */
 215             velecsum        += velec;
 216
 217             fscal            = felec;
 218
 219             /* Calculate temporary vectorial force */
 220             tx               = fscal*dx10;
 221             ty               = fscal*dy10;
 222             tz               = fscal*dz10;
 223
 224             /* Update vectorial force */
 225             fix1            += tx;
 226             fiy1            += ty;
 227             fiz1            += tz;
 228             f[j_coord_offset+DIM*0+XX] -= tx;
 229             f[j_coord_offset+DIM*0+YY] -= ty;
 230             f[j_coord_offset+DIM*0+ZZ] -= tz;
 231
 232             /**************************
 233              * CALCULATE INTERACTIONS *
 234              **************************/
 235
 236             r20              = rsq20*rinv20;
 237
 238             qq20             = iq2*jq0;
 239
 240             /* EWALD ELECTROSTATICS */
 241
 242             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 243             ewrt             = r20*ewtabscale;
 244             ewitab           = ewrt;
 245             eweps            = ewrt-ewitab;
 246             ewitab           = 4*ewitab;
 247             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 248             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 249             felec            = qq20*rinv20*(rinvsq20-felec);
 250
 251             /* Update potential sums from outer loop */
 252             velecsum        += velec;
 253
 254             fscal            = felec;
 255
 256             /* Calculate temporary vectorial force */
 257             tx               = fscal*dx20;
 258             ty               = fscal*dy20;
 259             tz               = fscal*dz20;
 260
 261             /* Update vectorial force */
 262             fix2            += tx;
 263             fiy2            += ty;
 264             fiz2            += 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             r30              = rsq30*rinv30;
 274
 275             qq30             = iq3*jq0;
 276
 277             /* EWALD ELECTROSTATICS */
 278
 279             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 280             ewrt             = r30*ewtabscale;
 281             ewitab           = ewrt;
 282             eweps            = ewrt-ewitab;
 283             ewitab           = 4*ewitab;
 284             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 285             velec            = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 286             felec            = qq30*rinv30*(rinvsq30-felec);
 287
 288             /* Update potential sums from outer loop */
 289             velecsum        += velec;
 290
 291             fscal            = felec;
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = fscal*dx30;
 295             ty               = fscal*dy30;
 296             tz               = fscal*dz30;
 297
 298             /* Update vectorial force */
 299             fix3            += tx;
 300             fiy3            += ty;
 301             fiz3            += tz;
 302             f[j_coord_offset+DIM*0+XX] -= tx;
 303             f[j_coord_offset+DIM*0+YY] -= ty;
 304             f[j_coord_offset+DIM*0+ZZ] -= tz;
 305
 306             /* Inner loop uses 123 flops */
 307         }
 308         /* End of innermost loop */
 309
 310         tx = ty = tz = 0;
 311         f[i_coord_offset+DIM*1+XX] += fix1;
 312         f[i_coord_offset+DIM*1+YY] += fiy1;
 313         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 314         tx                         += fix1;
 315         ty                         += fiy1;
 316         tz                         += fiz1;
 317         f[i_coord_offset+DIM*2+XX] += fix2;
 318         f[i_coord_offset+DIM*2+YY] += fiy2;
 319         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 320         tx                         += fix2;
 321         ty                         += fiy2;
 322         tz                         += fiz2;
 323         f[i_coord_offset+DIM*3+XX] += fix3;
 324         f[i_coord_offset+DIM*3+YY] += fiy3;
 325         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 326         tx                         += fix3;
 327         ty                         += fiy3;
 328         tz                         += fiz3;
 329         fshift[i_shift_offset+XX]  += tx;
 330         fshift[i_shift_offset+YY]  += ty;
 331         fshift[i_shift_offset+ZZ]  += tz;
 332
 333         ggid                        = gid[iidx];
 334         /* Update potential energies */
 335         kernel_data->energygrp_elec[ggid] += velecsum;
 336
 337         /* Increment number of inner iterations */
 338         inneriter                  += j_index_end - j_index_start;
 339
 340         /* Outer loop uses 31 flops */
 341     }
 342
 343     /* Increment number of outer iterations */
 344     outeriter        += nri;
 345
 346     /* Update outer/inner flops */
 347
 348     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*31 + inneriter*123);
 349 }
 350 /*
 351  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW4P1_F_c
 352  * Electrostatics interaction: Ewald
 353  * VdW interaction:            None
 354  * Geometry:                   Water4-Particle
 355  * Calculate force/pot:        Force
 356  */
 357 void
 358 nb_kernel_ElecEw_VdwNone_GeomW4P1_F_c
 359                     (t_nblist                    * gmx_restrict       nlist,
 360                      rvec                        * gmx_restrict          xx,
 361                      rvec                        * gmx_restrict          ff,
 362                      t_forcerec                  * gmx_restrict          fr,
 363                      t_mdatoms                   * gmx_restrict     mdatoms,
 364                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 365                      t_nrnb                      * gmx_restrict        nrnb)
 366 {
 367     int              i_shift_offset,i_coord_offset,j_coord_offset;
 368     int              j_index_start,j_index_end;
 369     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 370     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 371     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 372     real             *shiftvec,*fshift,*x,*f;
 373     int              vdwioffset1;
 374     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 375     int              vdwioffset2;
 376     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 377     int              vdwioffset3;
 378     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 379     int              vdwjidx0;
 380     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 381     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 382     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 383     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 384     real             velec,felec,velecsum,facel,crf,krf,krf2;
 385     real             *charge;
 386     int              ewitab;
 387     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 388     real             *ewtab;
 389
 390     x                = xx[0];
 391     f                = ff[0];
 392
 393     nri              = nlist->nri;
 394     iinr             = nlist->iinr;
 395     jindex           = nlist->jindex;
 396     jjnr             = nlist->jjnr;
 397     shiftidx         = nlist->shift;
 398     gid              = nlist->gid;
 399     shiftvec         = fr->shift_vec[0];
 400     fshift           = fr->fshift[0];
 401     facel            = fr->epsfac;
 402     charge           = mdatoms->chargeA;
 403
 404     sh_ewald         = fr->ic->sh_ewald;
 405     ewtab            = fr->ic->tabq_coul_F;
 406     ewtabscale       = fr->ic->tabq_scale;
 407     ewtabhalfspace   = 0.5/ewtabscale;
 408
 409     /* Setup water-specific parameters */
 410     inr              = nlist->iinr[0];
 411     iq1              = facel*charge[inr+1];
 412     iq2              = facel*charge[inr+2];
 413     iq3              = facel*charge[inr+3];
 414
 415     outeriter        = 0;
 416     inneriter        = 0;
 417
 418     /* Start outer loop over neighborlists */
 419     for(iidx=0; iidx<nri; iidx++)
 420     {
 421         /* Load shift vector for this list */
 422         i_shift_offset   = DIM*shiftidx[iidx];
 423         shX              = shiftvec[i_shift_offset+XX];
 424         shY              = shiftvec[i_shift_offset+YY];
 425         shZ              = shiftvec[i_shift_offset+ZZ];
 426
 427         /* Load limits for loop over neighbors */
 428         j_index_start    = jindex[iidx];
 429         j_index_end      = jindex[iidx+1];
 430
 431         /* Get outer coordinate index */
 432         inr              = iinr[iidx];
 433         i_coord_offset   = DIM*inr;
 434
 435         /* Load i particle coords and add shift vector */
 436         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 437         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 438         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 439         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 440         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 441         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 442         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 443         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 444         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 445
 446         fix1             = 0.0;
 447         fiy1             = 0.0;
 448         fiz1             = 0.0;
 449         fix2             = 0.0;
 450         fiy2             = 0.0;
 451         fiz2             = 0.0;
 452         fix3             = 0.0;
 453         fiy3             = 0.0;
 454         fiz3             = 0.0;
 455
 456         /* Start inner kernel loop */
 457         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 458         {
 459             /* Get j neighbor index, and coordinate index */
 460             jnr              = jjnr[jidx];
 461             j_coord_offset   = DIM*jnr;
 462
 463             /* load j atom coordinates */
 464             jx0              = x[j_coord_offset+DIM*0+XX];
 465             jy0              = x[j_coord_offset+DIM*0+YY];
 466             jz0              = x[j_coord_offset+DIM*0+ZZ];
 467
 468             /* Calculate displacement vector */
 469             dx10             = ix1 - jx0;
 470             dy10             = iy1 - jy0;
 471             dz10             = iz1 - jz0;
 472             dx20             = ix2 - jx0;
 473             dy20             = iy2 - jy0;
 474             dz20             = iz2 - jz0;
 475             dx30             = ix3 - jx0;
 476             dy30             = iy3 - jy0;
 477             dz30             = iz3 - jz0;
 478
 479             /* Calculate squared distance and things based on it */
 480             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 481             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 482             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 483
 484             rinv10           = gmx_invsqrt(rsq10);
 485             rinv20           = gmx_invsqrt(rsq20);
 486             rinv30           = gmx_invsqrt(rsq30);
 487
 488             rinvsq10         = rinv10*rinv10;
 489             rinvsq20         = rinv20*rinv20;
 490             rinvsq30         = rinv30*rinv30;
 491
 492             /* Load parameters for j particles */
 493             jq0              = charge[jnr+0];
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             r10              = rsq10*rinv10;
 500
 501             qq10             = iq1*jq0;
 502
 503             /* EWALD ELECTROSTATICS */
 504
 505             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 506             ewrt             = r10*ewtabscale;
 507             ewitab           = ewrt;
 508             eweps            = ewrt-ewitab;
 509             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 510             felec            = qq10*rinv10*(rinvsq10-felec);
 511
 512             fscal            = felec;
 513
 514             /* Calculate temporary vectorial force */
 515             tx               = fscal*dx10;
 516             ty               = fscal*dy10;
 517             tz               = fscal*dz10;
 518
 519             /* Update vectorial force */
 520             fix1            += tx;
 521             fiy1            += ty;
 522             fiz1            += tz;
 523             f[j_coord_offset+DIM*0+XX] -= tx;
 524             f[j_coord_offset+DIM*0+YY] -= ty;
 525             f[j_coord_offset+DIM*0+ZZ] -= tz;
 526
 527             /**************************
 528              * CALCULATE INTERACTIONS *
 529              **************************/
 530
 531             r20              = rsq20*rinv20;
 532
 533             qq20             = iq2*jq0;
 534
 535             /* EWALD ELECTROSTATICS */
 536
 537             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 538             ewrt             = r20*ewtabscale;
 539             ewitab           = ewrt;
 540             eweps            = ewrt-ewitab;
 541             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 542             felec            = qq20*rinv20*(rinvsq20-felec);
 543
 544             fscal            = felec;
 545
 546             /* Calculate temporary vectorial force */
 547             tx               = fscal*dx20;
 548             ty               = fscal*dy20;
 549             tz               = fscal*dz20;
 550
 551             /* Update vectorial force */
 552             fix2            += tx;
 553             fiy2            += ty;
 554             fiz2            += tz;
 555             f[j_coord_offset+DIM*0+XX] -= tx;
 556             f[j_coord_offset+DIM*0+YY] -= ty;
 557             f[j_coord_offset+DIM*0+ZZ] -= tz;
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             r30              = rsq30*rinv30;
 564
 565             qq30             = iq3*jq0;
 566
 567             /* EWALD ELECTROSTATICS */
 568
 569             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 570             ewrt             = r30*ewtabscale;
 571             ewitab           = ewrt;
 572             eweps            = ewrt-ewitab;
 573             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 574             felec            = qq30*rinv30*(rinvsq30-felec);
 575
 576             fscal            = felec;
 577
 578             /* Calculate temporary vectorial force */
 579             tx               = fscal*dx30;
 580             ty               = fscal*dy30;
 581             tz               = fscal*dz30;
 582
 583             /* Update vectorial force */
 584             fix3            += tx;
 585             fiy3            += ty;
 586             fiz3            += tz;
 587             f[j_coord_offset+DIM*0+XX] -= tx;
 588             f[j_coord_offset+DIM*0+YY] -= ty;
 589             f[j_coord_offset+DIM*0+ZZ] -= tz;
 590
 591             /* Inner loop uses 102 flops */
 592         }
 593         /* End of innermost loop */
 594
 595         tx = ty = tz = 0;
 596         f[i_coord_offset+DIM*1+XX] += fix1;
 597         f[i_coord_offset+DIM*1+YY] += fiy1;
 598         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 599         tx                         += fix1;
 600         ty                         += fiy1;
 601         tz                         += fiz1;
 602         f[i_coord_offset+DIM*2+XX] += fix2;
 603         f[i_coord_offset+DIM*2+YY] += fiy2;
 604         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 605         tx                         += fix2;
 606         ty                         += fiy2;
 607         tz                         += fiz2;
 608         f[i_coord_offset+DIM*3+XX] += fix3;
 609         f[i_coord_offset+DIM*3+YY] += fiy3;
 610         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 611         tx                         += fix3;
 612         ty                         += fiy3;
 613         tz                         += fiz3;
 614         fshift[i_shift_offset+XX]  += tx;
 615         fshift[i_shift_offset+YY]  += ty;
 616         fshift[i_shift_offset+ZZ]  += tz;
 617
 618         /* Increment number of inner iterations */
 619         inneriter                  += j_index_end - j_index_start;
 620
 621         /* Outer loop uses 30 flops */
 622     }
 623
 624     /* Increment number of outer iterations */
 625     outeriter        += nri;
 626
 627     /* Update outer/inner flops */
 628
 629     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*30 + inneriter*102);
 630 }