src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwNone_GeomW4W4_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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            None
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_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              vdwjidx1;
  77     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  78     int              vdwjidx2;
  79     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  80     int              vdwjidx3;
  81     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  82     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  83     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  84     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  85     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  86     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  87     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  88     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  89     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  90     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              ewitab;
  94     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  95     real             *ewtab;
  96
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = fr->epsfac;
 109     charge           = mdatoms->chargeA;
 110
 111     sh_ewald         = fr->ic->sh_ewald;
 112     ewtab            = fr->ic->tabq_coul_FDV0;
 113     ewtabscale       = fr->ic->tabq_scale;
 114     ewtabhalfspace   = 0.5/ewtabscale;
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq1              = facel*charge[inr+1];
 119     iq2              = facel*charge[inr+2];
 120     iq3              = facel*charge[inr+3];
 121
 122     jq1              = charge[inr+1];
 123     jq2              = charge[inr+2];
 124     jq3              = charge[inr+3];
 125     qq11             = iq1*jq1;
 126     qq12             = iq1*jq2;
 127     qq13             = iq1*jq3;
 128     qq21             = iq2*jq1;
 129     qq22             = iq2*jq2;
 130     qq23             = iq2*jq3;
 131     qq31             = iq3*jq1;
 132     qq32             = iq3*jq2;
 133     qq33             = iq3*jq3;
 134
 135     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 136     rcutoff          = fr->rcoulomb;
 137     rcutoff2         = rcutoff*rcutoff;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147         shX              = shiftvec[i_shift_offset+XX];
 148         shY              = shiftvec[i_shift_offset+YY];
 149         shZ              = shiftvec[i_shift_offset+ZZ];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 161         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 162         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 163         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 164         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 165         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 166         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 167         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 168         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 169
 170         fix1             = 0.0;
 171         fiy1             = 0.0;
 172         fiz1             = 0.0;
 173         fix2             = 0.0;
 174         fiy2             = 0.0;
 175         fiz2             = 0.0;
 176         fix3             = 0.0;
 177         fiy3             = 0.0;
 178         fiz3             = 0.0;
 179
 180         /* Reset potential sums */
 181         velecsum         = 0.0;
 182
 183         /* Start inner kernel loop */
 184         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 185         {
 186             /* Get j neighbor index, and coordinate index */
 187             jnr              = jjnr[jidx];
 188             j_coord_offset   = DIM*jnr;
 189
 190             /* load j atom coordinates */
 191             jx1              = x[j_coord_offset+DIM*1+XX];
 192             jy1              = x[j_coord_offset+DIM*1+YY];
 193             jz1              = x[j_coord_offset+DIM*1+ZZ];
 194             jx2              = x[j_coord_offset+DIM*2+XX];
 195             jy2              = x[j_coord_offset+DIM*2+YY];
 196             jz2              = x[j_coord_offset+DIM*2+ZZ];
 197             jx3              = x[j_coord_offset+DIM*3+XX];
 198             jy3              = x[j_coord_offset+DIM*3+YY];
 199             jz3              = x[j_coord_offset+DIM*3+ZZ];
 200
 201             /* Calculate displacement vector */
 202             dx11             = ix1 - jx1;
 203             dy11             = iy1 - jy1;
 204             dz11             = iz1 - jz1;
 205             dx12             = ix1 - jx2;
 206             dy12             = iy1 - jy2;
 207             dz12             = iz1 - jz2;
 208             dx13             = ix1 - jx3;
 209             dy13             = iy1 - jy3;
 210             dz13             = iz1 - jz3;
 211             dx21             = ix2 - jx1;
 212             dy21             = iy2 - jy1;
 213             dz21             = iz2 - jz1;
 214             dx22             = ix2 - jx2;
 215             dy22             = iy2 - jy2;
 216             dz22             = iz2 - jz2;
 217             dx23             = ix2 - jx3;
 218             dy23             = iy2 - jy3;
 219             dz23             = iz2 - jz3;
 220             dx31             = ix3 - jx1;
 221             dy31             = iy3 - jy1;
 222             dz31             = iz3 - jz1;
 223             dx32             = ix3 - jx2;
 224             dy32             = iy3 - jy2;
 225             dz32             = iz3 - jz2;
 226             dx33             = ix3 - jx3;
 227             dy33             = iy3 - jy3;
 228             dz33             = iz3 - jz3;
 229
 230             /* Calculate squared distance and things based on it */
 231             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 232             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 233             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 234             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 235             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 236             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 237             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 238             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 239             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 240
 241             rinv11           = gmx_invsqrt(rsq11);
 242             rinv12           = gmx_invsqrt(rsq12);
 243             rinv13           = gmx_invsqrt(rsq13);
 244             rinv21           = gmx_invsqrt(rsq21);
 245             rinv22           = gmx_invsqrt(rsq22);
 246             rinv23           = gmx_invsqrt(rsq23);
 247             rinv31           = gmx_invsqrt(rsq31);
 248             rinv32           = gmx_invsqrt(rsq32);
 249             rinv33           = gmx_invsqrt(rsq33);
 250
 251             rinvsq11         = rinv11*rinv11;
 252             rinvsq12         = rinv12*rinv12;
 253             rinvsq13         = rinv13*rinv13;
 254             rinvsq21         = rinv21*rinv21;
 255             rinvsq22         = rinv22*rinv22;
 256             rinvsq23         = rinv23*rinv23;
 257             rinvsq31         = rinv31*rinv31;
 258             rinvsq32         = rinv32*rinv32;
 259             rinvsq33         = rinv33*rinv33;
 260
 261             /**************************
 262              * CALCULATE INTERACTIONS *
 263              **************************/
 264
 265             if (rsq11<rcutoff2)
 266             {
 267
 268             r11              = rsq11*rinv11;
 269
 270             /* EWALD ELECTROSTATICS */
 271
 272             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 273             ewrt             = r11*ewtabscale;
 274             ewitab           = ewrt;
 275             eweps            = ewrt-ewitab;
 276             ewitab           = 4*ewitab;
 277             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 278             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 279             felec            = qq11*rinv11*(rinvsq11-felec);
 280
 281             /* Update potential sums from outer loop */
 282             velecsum        += velec;
 283
 284             fscal            = felec;
 285
 286             /* Calculate temporary vectorial force */
 287             tx               = fscal*dx11;
 288             ty               = fscal*dy11;
 289             tz               = fscal*dz11;
 290
 291             /* Update vectorial force */
 292             fix1            += tx;
 293             fiy1            += ty;
 294             fiz1            += tz;
 295             f[j_coord_offset+DIM*1+XX] -= tx;
 296             f[j_coord_offset+DIM*1+YY] -= ty;
 297             f[j_coord_offset+DIM*1+ZZ] -= tz;
 298
 299             }
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             if (rsq12<rcutoff2)
 306             {
 307
 308             r12              = rsq12*rinv12;
 309
 310             /* EWALD ELECTROSTATICS */
 311
 312             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 313             ewrt             = r12*ewtabscale;
 314             ewitab           = ewrt;
 315             eweps            = ewrt-ewitab;
 316             ewitab           = 4*ewitab;
 317             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 318             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 319             felec            = qq12*rinv12*(rinvsq12-felec);
 320
 321             /* Update potential sums from outer loop */
 322             velecsum        += velec;
 323
 324             fscal            = felec;
 325
 326             /* Calculate temporary vectorial force */
 327             tx               = fscal*dx12;
 328             ty               = fscal*dy12;
 329             tz               = fscal*dz12;
 330
 331             /* Update vectorial force */
 332             fix1            += tx;
 333             fiy1            += ty;
 334             fiz1            += tz;
 335             f[j_coord_offset+DIM*2+XX] -= tx;
 336             f[j_coord_offset+DIM*2+YY] -= ty;
 337             f[j_coord_offset+DIM*2+ZZ] -= tz;
 338
 339             }
 340
 341             /**************************
 342              * CALCULATE INTERACTIONS *
 343              **************************/
 344
 345             if (rsq13<rcutoff2)
 346             {
 347
 348             r13              = rsq13*rinv13;
 349
 350             /* EWALD ELECTROSTATICS */
 351
 352             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 353             ewrt             = r13*ewtabscale;
 354             ewitab           = ewrt;
 355             eweps            = ewrt-ewitab;
 356             ewitab           = 4*ewitab;
 357             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 358             velec            = qq13*((rinv13-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 359             felec            = qq13*rinv13*(rinvsq13-felec);
 360
 361             /* Update potential sums from outer loop */
 362             velecsum        += velec;
 363
 364             fscal            = felec;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = fscal*dx13;
 368             ty               = fscal*dy13;
 369             tz               = fscal*dz13;
 370
 371             /* Update vectorial force */
 372             fix1            += tx;
 373             fiy1            += ty;
 374             fiz1            += tz;
 375             f[j_coord_offset+DIM*3+XX] -= tx;
 376             f[j_coord_offset+DIM*3+YY] -= ty;
 377             f[j_coord_offset+DIM*3+ZZ] -= tz;
 378
 379             }
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             if (rsq21<rcutoff2)
 386             {
 387
 388             r21              = rsq21*rinv21;
 389
 390             /* EWALD ELECTROSTATICS */
 391
 392             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 393             ewrt             = r21*ewtabscale;
 394             ewitab           = ewrt;
 395             eweps            = ewrt-ewitab;
 396             ewitab           = 4*ewitab;
 397             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 398             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 399             felec            = qq21*rinv21*(rinvsq21-felec);
 400
 401             /* Update potential sums from outer loop */
 402             velecsum        += velec;
 403
 404             fscal            = felec;
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = fscal*dx21;
 408             ty               = fscal*dy21;
 409             tz               = fscal*dz21;
 410
 411             /* Update vectorial force */
 412             fix2            += tx;
 413             fiy2            += ty;
 414             fiz2            += tz;
 415             f[j_coord_offset+DIM*1+XX] -= tx;
 416             f[j_coord_offset+DIM*1+YY] -= ty;
 417             f[j_coord_offset+DIM*1+ZZ] -= tz;
 418
 419             }
 420
 421             /**************************
 422              * CALCULATE INTERACTIONS *
 423              **************************/
 424
 425             if (rsq22<rcutoff2)
 426             {
 427
 428             r22              = rsq22*rinv22;
 429
 430             /* EWALD ELECTROSTATICS */
 431
 432             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 433             ewrt             = r22*ewtabscale;
 434             ewitab           = ewrt;
 435             eweps            = ewrt-ewitab;
 436             ewitab           = 4*ewitab;
 437             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 438             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 439             felec            = qq22*rinv22*(rinvsq22-felec);
 440
 441             /* Update potential sums from outer loop */
 442             velecsum        += velec;
 443
 444             fscal            = felec;
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = fscal*dx22;
 448             ty               = fscal*dy22;
 449             tz               = fscal*dz22;
 450
 451             /* Update vectorial force */
 452             fix2            += tx;
 453             fiy2            += ty;
 454             fiz2            += tz;
 455             f[j_coord_offset+DIM*2+XX] -= tx;
 456             f[j_coord_offset+DIM*2+YY] -= ty;
 457             f[j_coord_offset+DIM*2+ZZ] -= tz;
 458
 459             }
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             if (rsq23<rcutoff2)
 466             {
 467
 468             r23              = rsq23*rinv23;
 469
 470             /* EWALD ELECTROSTATICS */
 471
 472             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 473             ewrt             = r23*ewtabscale;
 474             ewitab           = ewrt;
 475             eweps            = ewrt-ewitab;
 476             ewitab           = 4*ewitab;
 477             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 478             velec            = qq23*((rinv23-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 479             felec            = qq23*rinv23*(rinvsq23-felec);
 480
 481             /* Update potential sums from outer loop */
 482             velecsum        += velec;
 483
 484             fscal            = felec;
 485
 486             /* Calculate temporary vectorial force */
 487             tx               = fscal*dx23;
 488             ty               = fscal*dy23;
 489             tz               = fscal*dz23;
 490
 491             /* Update vectorial force */
 492             fix2            += tx;
 493             fiy2            += ty;
 494             fiz2            += tz;
 495             f[j_coord_offset+DIM*3+XX] -= tx;
 496             f[j_coord_offset+DIM*3+YY] -= ty;
 497             f[j_coord_offset+DIM*3+ZZ] -= tz;
 498
 499             }
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             if (rsq31<rcutoff2)
 506             {
 507
 508             r31              = rsq31*rinv31;
 509
 510             /* EWALD ELECTROSTATICS */
 511
 512             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 513             ewrt             = r31*ewtabscale;
 514             ewitab           = ewrt;
 515             eweps            = ewrt-ewitab;
 516             ewitab           = 4*ewitab;
 517             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 518             velec            = qq31*((rinv31-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 519             felec            = qq31*rinv31*(rinvsq31-felec);
 520
 521             /* Update potential sums from outer loop */
 522             velecsum        += velec;
 523
 524             fscal            = felec;
 525
 526             /* Calculate temporary vectorial force */
 527             tx               = fscal*dx31;
 528             ty               = fscal*dy31;
 529             tz               = fscal*dz31;
 530
 531             /* Update vectorial force */
 532             fix3            += tx;
 533             fiy3            += ty;
 534             fiz3            += tz;
 535             f[j_coord_offset+DIM*1+XX] -= tx;
 536             f[j_coord_offset+DIM*1+YY] -= ty;
 537             f[j_coord_offset+DIM*1+ZZ] -= tz;
 538
 539             }
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             if (rsq32<rcutoff2)
 546             {
 547
 548             r32              = rsq32*rinv32;
 549
 550             /* EWALD ELECTROSTATICS */
 551
 552             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 553             ewrt             = r32*ewtabscale;
 554             ewitab           = ewrt;
 555             eweps            = ewrt-ewitab;
 556             ewitab           = 4*ewitab;
 557             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 558             velec            = qq32*((rinv32-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 559             felec            = qq32*rinv32*(rinvsq32-felec);
 560
 561             /* Update potential sums from outer loop */
 562             velecsum        += velec;
 563
 564             fscal            = felec;
 565
 566             /* Calculate temporary vectorial force */
 567             tx               = fscal*dx32;
 568             ty               = fscal*dy32;
 569             tz               = fscal*dz32;
 570
 571             /* Update vectorial force */
 572             fix3            += tx;
 573             fiy3            += ty;
 574             fiz3            += tz;
 575             f[j_coord_offset+DIM*2+XX] -= tx;
 576             f[j_coord_offset+DIM*2+YY] -= ty;
 577             f[j_coord_offset+DIM*2+ZZ] -= tz;
 578
 579             }
 580
 581             /**************************
 582              * CALCULATE INTERACTIONS *
 583              **************************/
 584
 585             if (rsq33<rcutoff2)
 586             {
 587
 588             r33              = rsq33*rinv33;
 589
 590             /* EWALD ELECTROSTATICS */
 591
 592             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 593             ewrt             = r33*ewtabscale;
 594             ewitab           = ewrt;
 595             eweps            = ewrt-ewitab;
 596             ewitab           = 4*ewitab;
 597             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 598             velec            = qq33*((rinv33-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 599             felec            = qq33*rinv33*(rinvsq33-felec);
 600
 601             /* Update potential sums from outer loop */
 602             velecsum        += velec;
 603
 604             fscal            = felec;
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = fscal*dx33;
 608             ty               = fscal*dy33;
 609             tz               = fscal*dz33;
 610
 611             /* Update vectorial force */
 612             fix3            += tx;
 613             fiy3            += ty;
 614             fiz3            += tz;
 615             f[j_coord_offset+DIM*3+XX] -= tx;
 616             f[j_coord_offset+DIM*3+YY] -= ty;
 617             f[j_coord_offset+DIM*3+ZZ] -= tz;
 618
 619             }
 620
 621             /* Inner loop uses 369 flops */
 622         }
 623         /* End of innermost loop */
 624
 625         tx = ty = tz = 0;
 626         f[i_coord_offset+DIM*1+XX] += fix1;
 627         f[i_coord_offset+DIM*1+YY] += fiy1;
 628         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 629         tx                         += fix1;
 630         ty                         += fiy1;
 631         tz                         += fiz1;
 632         f[i_coord_offset+DIM*2+XX] += fix2;
 633         f[i_coord_offset+DIM*2+YY] += fiy2;
 634         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 635         tx                         += fix2;
 636         ty                         += fiy2;
 637         tz                         += fiz2;
 638         f[i_coord_offset+DIM*3+XX] += fix3;
 639         f[i_coord_offset+DIM*3+YY] += fiy3;
 640         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 641         tx                         += fix3;
 642         ty                         += fiy3;
 643         tz                         += fiz3;
 644         fshift[i_shift_offset+XX]  += tx;
 645         fshift[i_shift_offset+YY]  += ty;
 646         fshift[i_shift_offset+ZZ]  += tz;
 647
 648         ggid                        = gid[iidx];
 649         /* Update potential energies */
 650         kernel_data->energygrp_elec[ggid] += velecsum;
 651
 652         /* Increment number of inner iterations */
 653         inneriter                  += j_index_end - j_index_start;
 654
 655         /* Outer loop uses 31 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_W4W4_VF,outeriter*31 + inneriter*369);
 664 }
 665 /*
 666  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_c
 667  * Electrostatics interaction: Ewald
 668  * VdW interaction:            None
 669  * Geometry:                   Water4-Water4
 670  * Calculate force/pot:        Force
 671  */
 672 void
 673 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_c
 674                     (t_nblist                    * gmx_restrict       nlist,
 675                      rvec                        * gmx_restrict          xx,
 676                      rvec                        * gmx_restrict          ff,
 677                      t_forcerec                  * gmx_restrict          fr,
 678                      t_mdatoms                   * gmx_restrict     mdatoms,
 679                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 680                      t_nrnb                      * gmx_restrict        nrnb)
 681 {
 682     int              i_shift_offset,i_coord_offset,j_coord_offset;
 683     int              j_index_start,j_index_end;
 684     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 685     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 686     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 687     real             *shiftvec,*fshift,*x,*f;
 688     int              vdwioffset1;
 689     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 690     int              vdwioffset2;
 691     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 692     int              vdwioffset3;
 693     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 694     int              vdwjidx1;
 695     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 696     int              vdwjidx2;
 697     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 698     int              vdwjidx3;
 699     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 700     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 701     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 702     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 703     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 704     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 705     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 706     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 707     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 708     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 709     real             velec,felec,velecsum,facel,crf,krf,krf2;
 710     real             *charge;
 711     int              ewitab;
 712     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 713     real             *ewtab;
 714
 715     x                = xx[0];
 716     f                = ff[0];
 717
 718     nri              = nlist->nri;
 719     iinr             = nlist->iinr;
 720     jindex           = nlist->jindex;
 721     jjnr             = nlist->jjnr;
 722     shiftidx         = nlist->shift;
 723     gid              = nlist->gid;
 724     shiftvec         = fr->shift_vec[0];
 725     fshift           = fr->fshift[0];
 726     facel            = fr->epsfac;
 727     charge           = mdatoms->chargeA;
 728
 729     sh_ewald         = fr->ic->sh_ewald;
 730     ewtab            = fr->ic->tabq_coul_F;
 731     ewtabscale       = fr->ic->tabq_scale;
 732     ewtabhalfspace   = 0.5/ewtabscale;
 733
 734     /* Setup water-specific parameters */
 735     inr              = nlist->iinr[0];
 736     iq1              = facel*charge[inr+1];
 737     iq2              = facel*charge[inr+2];
 738     iq3              = facel*charge[inr+3];
 739
 740     jq1              = charge[inr+1];
 741     jq2              = charge[inr+2];
 742     jq3              = charge[inr+3];
 743     qq11             = iq1*jq1;
 744     qq12             = iq1*jq2;
 745     qq13             = iq1*jq3;
 746     qq21             = iq2*jq1;
 747     qq22             = iq2*jq2;
 748     qq23             = iq2*jq3;
 749     qq31             = iq3*jq1;
 750     qq32             = iq3*jq2;
 751     qq33             = iq3*jq3;
 752
 753     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 754     rcutoff          = fr->rcoulomb;
 755     rcutoff2         = rcutoff*rcutoff;
 756
 757     outeriter        = 0;
 758     inneriter        = 0;
 759
 760     /* Start outer loop over neighborlists */
 761     for(iidx=0; iidx<nri; iidx++)
 762     {
 763         /* Load shift vector for this list */
 764         i_shift_offset   = DIM*shiftidx[iidx];
 765         shX              = shiftvec[i_shift_offset+XX];
 766         shY              = shiftvec[i_shift_offset+YY];
 767         shZ              = shiftvec[i_shift_offset+ZZ];
 768
 769         /* Load limits for loop over neighbors */
 770         j_index_start    = jindex[iidx];
 771         j_index_end      = jindex[iidx+1];
 772
 773         /* Get outer coordinate index */
 774         inr              = iinr[iidx];
 775         i_coord_offset   = DIM*inr;
 776
 777         /* Load i particle coords and add shift vector */
 778         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 779         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 780         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 781         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 782         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 783         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 784         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 785         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 786         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 787
 788         fix1             = 0.0;
 789         fiy1             = 0.0;
 790         fiz1             = 0.0;
 791         fix2             = 0.0;
 792         fiy2             = 0.0;
 793         fiz2             = 0.0;
 794         fix3             = 0.0;
 795         fiy3             = 0.0;
 796         fiz3             = 0.0;
 797
 798         /* Start inner kernel loop */
 799         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 800         {
 801             /* Get j neighbor index, and coordinate index */
 802             jnr              = jjnr[jidx];
 803             j_coord_offset   = DIM*jnr;
 804
 805             /* load j atom coordinates */
 806             jx1              = x[j_coord_offset+DIM*1+XX];
 807             jy1              = x[j_coord_offset+DIM*1+YY];
 808             jz1              = x[j_coord_offset+DIM*1+ZZ];
 809             jx2              = x[j_coord_offset+DIM*2+XX];
 810             jy2              = x[j_coord_offset+DIM*2+YY];
 811             jz2              = x[j_coord_offset+DIM*2+ZZ];
 812             jx3              = x[j_coord_offset+DIM*3+XX];
 813             jy3              = x[j_coord_offset+DIM*3+YY];
 814             jz3              = x[j_coord_offset+DIM*3+ZZ];
 815
 816             /* Calculate displacement vector */
 817             dx11             = ix1 - jx1;
 818             dy11             = iy1 - jy1;
 819             dz11             = iz1 - jz1;
 820             dx12             = ix1 - jx2;
 821             dy12             = iy1 - jy2;
 822             dz12             = iz1 - jz2;
 823             dx13             = ix1 - jx3;
 824             dy13             = iy1 - jy3;
 825             dz13             = iz1 - jz3;
 826             dx21             = ix2 - jx1;
 827             dy21             = iy2 - jy1;
 828             dz21             = iz2 - jz1;
 829             dx22             = ix2 - jx2;
 830             dy22             = iy2 - jy2;
 831             dz22             = iz2 - jz2;
 832             dx23             = ix2 - jx3;
 833             dy23             = iy2 - jy3;
 834             dz23             = iz2 - jz3;
 835             dx31             = ix3 - jx1;
 836             dy31             = iy3 - jy1;
 837             dz31             = iz3 - jz1;
 838             dx32             = ix3 - jx2;
 839             dy32             = iy3 - jy2;
 840             dz32             = iz3 - jz2;
 841             dx33             = ix3 - jx3;
 842             dy33             = iy3 - jy3;
 843             dz33             = iz3 - jz3;
 844
 845             /* Calculate squared distance and things based on it */
 846             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 847             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 848             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 849             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 850             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 851             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 852             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 853             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 854             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 855
 856             rinv11           = gmx_invsqrt(rsq11);
 857             rinv12           = gmx_invsqrt(rsq12);
 858             rinv13           = gmx_invsqrt(rsq13);
 859             rinv21           = gmx_invsqrt(rsq21);
 860             rinv22           = gmx_invsqrt(rsq22);
 861             rinv23           = gmx_invsqrt(rsq23);
 862             rinv31           = gmx_invsqrt(rsq31);
 863             rinv32           = gmx_invsqrt(rsq32);
 864             rinv33           = gmx_invsqrt(rsq33);
 865
 866             rinvsq11         = rinv11*rinv11;
 867             rinvsq12         = rinv12*rinv12;
 868             rinvsq13         = rinv13*rinv13;
 869             rinvsq21         = rinv21*rinv21;
 870             rinvsq22         = rinv22*rinv22;
 871             rinvsq23         = rinv23*rinv23;
 872             rinvsq31         = rinv31*rinv31;
 873             rinvsq32         = rinv32*rinv32;
 874             rinvsq33         = rinv33*rinv33;
 875
 876             /**************************
 877              * CALCULATE INTERACTIONS *
 878              **************************/
 879
 880             if (rsq11<rcutoff2)
 881             {
 882
 883             r11              = rsq11*rinv11;
 884
 885             /* EWALD ELECTROSTATICS */
 886
 887             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 888             ewrt             = r11*ewtabscale;
 889             ewitab           = ewrt;
 890             eweps            = ewrt-ewitab;
 891             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 892             felec            = qq11*rinv11*(rinvsq11-felec);
 893
 894             fscal            = felec;
 895
 896             /* Calculate temporary vectorial force */
 897             tx               = fscal*dx11;
 898             ty               = fscal*dy11;
 899             tz               = fscal*dz11;
 900
 901             /* Update vectorial force */
 902             fix1            += tx;
 903             fiy1            += ty;
 904             fiz1            += tz;
 905             f[j_coord_offset+DIM*1+XX] -= tx;
 906             f[j_coord_offset+DIM*1+YY] -= ty;
 907             f[j_coord_offset+DIM*1+ZZ] -= tz;
 908
 909             }
 910
 911             /**************************
 912              * CALCULATE INTERACTIONS *
 913              **************************/
 914
 915             if (rsq12<rcutoff2)
 916             {
 917
 918             r12              = rsq12*rinv12;
 919
 920             /* EWALD ELECTROSTATICS */
 921
 922             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 923             ewrt             = r12*ewtabscale;
 924             ewitab           = ewrt;
 925             eweps            = ewrt-ewitab;
 926             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 927             felec            = qq12*rinv12*(rinvsq12-felec);
 928
 929             fscal            = felec;
 930
 931             /* Calculate temporary vectorial force */
 932             tx               = fscal*dx12;
 933             ty               = fscal*dy12;
 934             tz               = fscal*dz12;
 935
 936             /* Update vectorial force */
 937             fix1            += tx;
 938             fiy1            += ty;
 939             fiz1            += tz;
 940             f[j_coord_offset+DIM*2+XX] -= tx;
 941             f[j_coord_offset+DIM*2+YY] -= ty;
 942             f[j_coord_offset+DIM*2+ZZ] -= tz;
 943
 944             }
 945
 946             /**************************
 947              * CALCULATE INTERACTIONS *
 948              **************************/
 949
 950             if (rsq13<rcutoff2)
 951             {
 952
 953             r13              = rsq13*rinv13;
 954
 955             /* EWALD ELECTROSTATICS */
 956
 957             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 958             ewrt             = r13*ewtabscale;
 959             ewitab           = ewrt;
 960             eweps            = ewrt-ewitab;
 961             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 962             felec            = qq13*rinv13*(rinvsq13-felec);
 963
 964             fscal            = felec;
 965
 966             /* Calculate temporary vectorial force */
 967             tx               = fscal*dx13;
 968             ty               = fscal*dy13;
 969             tz               = fscal*dz13;
 970
 971             /* Update vectorial force */
 972             fix1            += tx;
 973             fiy1            += ty;
 974             fiz1            += tz;
 975             f[j_coord_offset+DIM*3+XX] -= tx;
 976             f[j_coord_offset+DIM*3+YY] -= ty;
 977             f[j_coord_offset+DIM*3+ZZ] -= tz;
 978
 979             }
 980
 981             /**************************
 982              * CALCULATE INTERACTIONS *
 983              **************************/
 984
 985             if (rsq21<rcutoff2)
 986             {
 987
 988             r21              = rsq21*rinv21;
 989
 990             /* EWALD ELECTROSTATICS */
 991
 992             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 993             ewrt             = r21*ewtabscale;
 994             ewitab           = ewrt;
 995             eweps            = ewrt-ewitab;
 996             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 997             felec            = qq21*rinv21*(rinvsq21-felec);
 998
 999             fscal            = felec;
1000
1001             /* Calculate temporary vectorial force */
1002             tx               = fscal*dx21;
1003             ty               = fscal*dy21;
1004             tz               = fscal*dz21;
1005
1006             /* Update vectorial force */
1007             fix2            += tx;
1008             fiy2            += ty;
1009             fiz2            += tz;
1010             f[j_coord_offset+DIM*1+XX] -= tx;
1011             f[j_coord_offset+DIM*1+YY] -= ty;
1012             f[j_coord_offset+DIM*1+ZZ] -= tz;
1013
1014             }
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             if (rsq22<rcutoff2)
1021             {
1022
1023             r22              = rsq22*rinv22;
1024
1025             /* EWALD ELECTROSTATICS */
1026
1027             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028             ewrt             = r22*ewtabscale;
1029             ewitab           = ewrt;
1030             eweps            = ewrt-ewitab;
1031             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1032             felec            = qq22*rinv22*(rinvsq22-felec);
1033
1034             fscal            = felec;
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = fscal*dx22;
1038             ty               = fscal*dy22;
1039             tz               = fscal*dz22;
1040
1041             /* Update vectorial force */
1042             fix2            += tx;
1043             fiy2            += ty;
1044             fiz2            += tz;
1045             f[j_coord_offset+DIM*2+XX] -= tx;
1046             f[j_coord_offset+DIM*2+YY] -= ty;
1047             f[j_coord_offset+DIM*2+ZZ] -= tz;
1048
1049             }
1050
1051             /**************************
1052              * CALCULATE INTERACTIONS *
1053              **************************/
1054
1055             if (rsq23<rcutoff2)
1056             {
1057
1058             r23              = rsq23*rinv23;
1059
1060             /* EWALD ELECTROSTATICS */
1061
1062             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1063             ewrt             = r23*ewtabscale;
1064             ewitab           = ewrt;
1065             eweps            = ewrt-ewitab;
1066             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1067             felec            = qq23*rinv23*(rinvsq23-felec);
1068
1069             fscal            = felec;
1070
1071             /* Calculate temporary vectorial force */
1072             tx               = fscal*dx23;
1073             ty               = fscal*dy23;
1074             tz               = fscal*dz23;
1075
1076             /* Update vectorial force */
1077             fix2            += tx;
1078             fiy2            += ty;
1079             fiz2            += tz;
1080             f[j_coord_offset+DIM*3+XX] -= tx;
1081             f[j_coord_offset+DIM*3+YY] -= ty;
1082             f[j_coord_offset+DIM*3+ZZ] -= tz;
1083
1084             }
1085
1086             /**************************
1087              * CALCULATE INTERACTIONS *
1088              **************************/
1089
1090             if (rsq31<rcutoff2)
1091             {
1092
1093             r31              = rsq31*rinv31;
1094
1095             /* EWALD ELECTROSTATICS */
1096
1097             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1098             ewrt             = r31*ewtabscale;
1099             ewitab           = ewrt;
1100             eweps            = ewrt-ewitab;
1101             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1102             felec            = qq31*rinv31*(rinvsq31-felec);
1103
1104             fscal            = felec;
1105
1106             /* Calculate temporary vectorial force */
1107             tx               = fscal*dx31;
1108             ty               = fscal*dy31;
1109             tz               = fscal*dz31;
1110
1111             /* Update vectorial force */
1112             fix3            += tx;
1113             fiy3            += ty;
1114             fiz3            += tz;
1115             f[j_coord_offset+DIM*1+XX] -= tx;
1116             f[j_coord_offset+DIM*1+YY] -= ty;
1117             f[j_coord_offset+DIM*1+ZZ] -= tz;
1118
1119             }
1120
1121             /**************************
1122              * CALCULATE INTERACTIONS *
1123              **************************/
1124
1125             if (rsq32<rcutoff2)
1126             {
1127
1128             r32              = rsq32*rinv32;
1129
1130             /* EWALD ELECTROSTATICS */
1131
1132             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1133             ewrt             = r32*ewtabscale;
1134             ewitab           = ewrt;
1135             eweps            = ewrt-ewitab;
1136             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1137             felec            = qq32*rinv32*(rinvsq32-felec);
1138
1139             fscal            = felec;
1140
1141             /* Calculate temporary vectorial force */
1142             tx               = fscal*dx32;
1143             ty               = fscal*dy32;
1144             tz               = fscal*dz32;
1145
1146             /* Update vectorial force */
1147             fix3            += tx;
1148             fiy3            += ty;
1149             fiz3            += tz;
1150             f[j_coord_offset+DIM*2+XX] -= tx;
1151             f[j_coord_offset+DIM*2+YY] -= ty;
1152             f[j_coord_offset+DIM*2+ZZ] -= tz;
1153
1154             }
1155
1156             /**************************
1157              * CALCULATE INTERACTIONS *
1158              **************************/
1159
1160             if (rsq33<rcutoff2)
1161             {
1162
1163             r33              = rsq33*rinv33;
1164
1165             /* EWALD ELECTROSTATICS */
1166
1167             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1168             ewrt             = r33*ewtabscale;
1169             ewitab           = ewrt;
1170             eweps            = ewrt-ewitab;
1171             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1172             felec            = qq33*rinv33*(rinvsq33-felec);
1173
1174             fscal            = felec;
1175
1176             /* Calculate temporary vectorial force */
1177             tx               = fscal*dx33;
1178             ty               = fscal*dy33;
1179             tz               = fscal*dz33;
1180
1181             /* Update vectorial force */
1182             fix3            += tx;
1183             fiy3            += ty;
1184             fiz3            += tz;
1185             f[j_coord_offset+DIM*3+XX] -= tx;
1186             f[j_coord_offset+DIM*3+YY] -= ty;
1187             f[j_coord_offset+DIM*3+ZZ] -= tz;
1188
1189             }
1190
1191             /* Inner loop uses 297 flops */
1192         }
1193         /* End of innermost loop */
1194
1195         tx = ty = tz = 0;
1196         f[i_coord_offset+DIM*1+XX] += fix1;
1197         f[i_coord_offset+DIM*1+YY] += fiy1;
1198         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1199         tx                         += fix1;
1200         ty                         += fiy1;
1201         tz                         += fiz1;
1202         f[i_coord_offset+DIM*2+XX] += fix2;
1203         f[i_coord_offset+DIM*2+YY] += fiy2;
1204         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1205         tx                         += fix2;
1206         ty                         += fiy2;
1207         tz                         += fiz2;
1208         f[i_coord_offset+DIM*3+XX] += fix3;
1209         f[i_coord_offset+DIM*3+YY] += fiy3;
1210         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1211         tx                         += fix3;
1212         ty                         += fiy3;
1213         tz                         += fiz3;
1214         fshift[i_shift_offset+XX]  += tx;
1215         fshift[i_shift_offset+YY]  += ty;
1216         fshift[i_shift_offset+ZZ]  += tz;
1217
1218         /* Increment number of inner iterations */
1219         inneriter                  += j_index_end - j_index_start;
1220
1221         /* Outer loop uses 30 flops */
1222     }
1223
1224     /* Increment number of outer iterations */
1225     outeriter        += nri;
1226
1227     /* Update outer/inner flops */
1228
1229     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*30 + inneriter*297);
1230 }