src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwNone_GeomW4W4_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_ElecEwSh_VdwNone_GeomW4W4_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            None
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_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              vdwjidx1;
  63     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  64     int              vdwjidx2;
  65     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  66     int              vdwjidx3;
  67     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  68     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  69     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  70     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  71     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  72     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  73     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  74     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  75     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  76     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              ewitab;
  80     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  81     real             *ewtab;
  82
  83     x                = xx[0];
  84     f                = ff[0];
  85
  86     nri              = nlist->nri;
  87     iinr             = nlist->iinr;
  88     jindex           = nlist->jindex;
  89     jjnr             = nlist->jjnr;
  90     shiftidx         = nlist->shift;
  91     gid              = nlist->gid;
  92     shiftvec         = fr->shift_vec[0];
  93     fshift           = fr->fshift[0];
  94     facel            = fr->epsfac;
  95     charge           = mdatoms->chargeA;
  96
  97     sh_ewald         = fr->ic->sh_ewald;
  98     ewtab            = fr->ic->tabq_coul_FDV0;
  99     ewtabscale       = fr->ic->tabq_scale;
 100     ewtabhalfspace   = 0.5/ewtabscale;
 101
 102     /* Setup water-specific parameters */
 103     inr              = nlist->iinr[0];
 104     iq1              = facel*charge[inr+1];
 105     iq2              = facel*charge[inr+2];
 106     iq3              = facel*charge[inr+3];
 107
 108     jq1              = charge[inr+1];
 109     jq2              = charge[inr+2];
 110     jq3              = charge[inr+3];
 111     qq11             = iq1*jq1;
 112     qq12             = iq1*jq2;
 113     qq13             = iq1*jq3;
 114     qq21             = iq2*jq1;
 115     qq22             = iq2*jq2;
 116     qq23             = iq2*jq3;
 117     qq31             = iq3*jq1;
 118     qq32             = iq3*jq2;
 119     qq33             = iq3*jq3;
 120
 121     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 122     rcutoff          = fr->rcoulomb;
 123     rcutoff2         = rcutoff*rcutoff;
 124
 125     outeriter        = 0;
 126     inneriter        = 0;
 127
 128     /* Start outer loop over neighborlists */
 129     for(iidx=0; iidx<nri; iidx++)
 130     {
 131         /* Load shift vector for this list */
 132         i_shift_offset   = DIM*shiftidx[iidx];
 133         shX              = shiftvec[i_shift_offset+XX];
 134         shY              = shiftvec[i_shift_offset+YY];
 135         shZ              = shiftvec[i_shift_offset+ZZ];
 136
 137         /* Load limits for loop over neighbors */
 138         j_index_start    = jindex[iidx];
 139         j_index_end      = jindex[iidx+1];
 140
 141         /* Get outer coordinate index */
 142         inr              = iinr[iidx];
 143         i_coord_offset   = DIM*inr;
 144
 145         /* Load i particle coords and add shift vector */
 146         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 147         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 148         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 149         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 150         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 151         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 152         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 153         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 154         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 155
 156         fix1             = 0.0;
 157         fiy1             = 0.0;
 158         fiz1             = 0.0;
 159         fix2             = 0.0;
 160         fiy2             = 0.0;
 161         fiz2             = 0.0;
 162         fix3             = 0.0;
 163         fiy3             = 0.0;
 164         fiz3             = 0.0;
 165
 166         /* Reset potential sums */
 167         velecsum         = 0.0;
 168
 169         /* Start inner kernel loop */
 170         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 171         {
 172             /* Get j neighbor index, and coordinate index */
 173             jnr              = jjnr[jidx];
 174             j_coord_offset   = DIM*jnr;
 175
 176             /* load j atom coordinates */
 177             jx1              = x[j_coord_offset+DIM*1+XX];
 178             jy1              = x[j_coord_offset+DIM*1+YY];
 179             jz1              = x[j_coord_offset+DIM*1+ZZ];
 180             jx2              = x[j_coord_offset+DIM*2+XX];
 181             jy2              = x[j_coord_offset+DIM*2+YY];
 182             jz2              = x[j_coord_offset+DIM*2+ZZ];
 183             jx3              = x[j_coord_offset+DIM*3+XX];
 184             jy3              = x[j_coord_offset+DIM*3+YY];
 185             jz3              = x[j_coord_offset+DIM*3+ZZ];
 186
 187             /* Calculate displacement vector */
 188             dx11             = ix1 - jx1;
 189             dy11             = iy1 - jy1;
 190             dz11             = iz1 - jz1;
 191             dx12             = ix1 - jx2;
 192             dy12             = iy1 - jy2;
 193             dz12             = iz1 - jz2;
 194             dx13             = ix1 - jx3;
 195             dy13             = iy1 - jy3;
 196             dz13             = iz1 - jz3;
 197             dx21             = ix2 - jx1;
 198             dy21             = iy2 - jy1;
 199             dz21             = iz2 - jz1;
 200             dx22             = ix2 - jx2;
 201             dy22             = iy2 - jy2;
 202             dz22             = iz2 - jz2;
 203             dx23             = ix2 - jx3;
 204             dy23             = iy2 - jy3;
 205             dz23             = iz2 - jz3;
 206             dx31             = ix3 - jx1;
 207             dy31             = iy3 - jy1;
 208             dz31             = iz3 - jz1;
 209             dx32             = ix3 - jx2;
 210             dy32             = iy3 - jy2;
 211             dz32             = iz3 - jz2;
 212             dx33             = ix3 - jx3;
 213             dy33             = iy3 - jy3;
 214             dz33             = iz3 - jz3;
 215
 216             /* Calculate squared distance and things based on it */
 217             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 218             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 219             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 220             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 221             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 222             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 223             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 224             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 225             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 226
 227             rinv11           = gmx_invsqrt(rsq11);
 228             rinv12           = gmx_invsqrt(rsq12);
 229             rinv13           = gmx_invsqrt(rsq13);
 230             rinv21           = gmx_invsqrt(rsq21);
 231             rinv22           = gmx_invsqrt(rsq22);
 232             rinv23           = gmx_invsqrt(rsq23);
 233             rinv31           = gmx_invsqrt(rsq31);
 234             rinv32           = gmx_invsqrt(rsq32);
 235             rinv33           = gmx_invsqrt(rsq33);
 236
 237             rinvsq11         = rinv11*rinv11;
 238             rinvsq12         = rinv12*rinv12;
 239             rinvsq13         = rinv13*rinv13;
 240             rinvsq21         = rinv21*rinv21;
 241             rinvsq22         = rinv22*rinv22;
 242             rinvsq23         = rinv23*rinv23;
 243             rinvsq31         = rinv31*rinv31;
 244             rinvsq32         = rinv32*rinv32;
 245             rinvsq33         = rinv33*rinv33;
 246
 247             /**************************
 248              * CALCULATE INTERACTIONS *
 249              **************************/
 250
 251             if (rsq11<rcutoff2)
 252             {
 253
 254             r11              = rsq11*rinv11;
 255
 256             /* EWALD ELECTROSTATICS */
 257
 258             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 259             ewrt             = r11*ewtabscale;
 260             ewitab           = ewrt;
 261             eweps            = ewrt-ewitab;
 262             ewitab           = 4*ewitab;
 263             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 264             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 265             felec            = qq11*rinv11*(rinvsq11-felec);
 266
 267             /* Update potential sums from outer loop */
 268             velecsum        += velec;
 269
 270             fscal            = felec;
 271
 272             /* Calculate temporary vectorial force */
 273             tx               = fscal*dx11;
 274             ty               = fscal*dy11;
 275             tz               = fscal*dz11;
 276
 277             /* Update vectorial force */
 278             fix1            += tx;
 279             fiy1            += ty;
 280             fiz1            += tz;
 281             f[j_coord_offset+DIM*1+XX] -= tx;
 282             f[j_coord_offset+DIM*1+YY] -= ty;
 283             f[j_coord_offset+DIM*1+ZZ] -= tz;
 284
 285             }
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             if (rsq12<rcutoff2)
 292             {
 293
 294             r12              = rsq12*rinv12;
 295
 296             /* EWALD ELECTROSTATICS */
 297
 298             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 299             ewrt             = r12*ewtabscale;
 300             ewitab           = ewrt;
 301             eweps            = ewrt-ewitab;
 302             ewitab           = 4*ewitab;
 303             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 304             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 305             felec            = qq12*rinv12*(rinvsq12-felec);
 306
 307             /* Update potential sums from outer loop */
 308             velecsum        += velec;
 309
 310             fscal            = felec;
 311
 312             /* Calculate temporary vectorial force */
 313             tx               = fscal*dx12;
 314             ty               = fscal*dy12;
 315             tz               = fscal*dz12;
 316
 317             /* Update vectorial force */
 318             fix1            += tx;
 319             fiy1            += ty;
 320             fiz1            += tz;
 321             f[j_coord_offset+DIM*2+XX] -= tx;
 322             f[j_coord_offset+DIM*2+YY] -= ty;
 323             f[j_coord_offset+DIM*2+ZZ] -= tz;
 324
 325             }
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             if (rsq13<rcutoff2)
 332             {
 333
 334             r13              = rsq13*rinv13;
 335
 336             /* EWALD ELECTROSTATICS */
 337
 338             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 339             ewrt             = r13*ewtabscale;
 340             ewitab           = ewrt;
 341             eweps            = ewrt-ewitab;
 342             ewitab           = 4*ewitab;
 343             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 344             velec            = qq13*((rinv13-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 345             felec            = qq13*rinv13*(rinvsq13-felec);
 346
 347             /* Update potential sums from outer loop */
 348             velecsum        += velec;
 349
 350             fscal            = felec;
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = fscal*dx13;
 354             ty               = fscal*dy13;
 355             tz               = fscal*dz13;
 356
 357             /* Update vectorial force */
 358             fix1            += tx;
 359             fiy1            += ty;
 360             fiz1            += tz;
 361             f[j_coord_offset+DIM*3+XX] -= tx;
 362             f[j_coord_offset+DIM*3+YY] -= ty;
 363             f[j_coord_offset+DIM*3+ZZ] -= tz;
 364
 365             }
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             if (rsq21<rcutoff2)
 372             {
 373
 374             r21              = rsq21*rinv21;
 375
 376             /* EWALD ELECTROSTATICS */
 377
 378             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 379             ewrt             = r21*ewtabscale;
 380             ewitab           = ewrt;
 381             eweps            = ewrt-ewitab;
 382             ewitab           = 4*ewitab;
 383             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 384             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 385             felec            = qq21*rinv21*(rinvsq21-felec);
 386
 387             /* Update potential sums from outer loop */
 388             velecsum        += velec;
 389
 390             fscal            = felec;
 391
 392             /* Calculate temporary vectorial force */
 393             tx               = fscal*dx21;
 394             ty               = fscal*dy21;
 395             tz               = fscal*dz21;
 396
 397             /* Update vectorial force */
 398             fix2            += tx;
 399             fiy2            += ty;
 400             fiz2            += tz;
 401             f[j_coord_offset+DIM*1+XX] -= tx;
 402             f[j_coord_offset+DIM*1+YY] -= ty;
 403             f[j_coord_offset+DIM*1+ZZ] -= tz;
 404
 405             }
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             if (rsq22<rcutoff2)
 412             {
 413
 414             r22              = rsq22*rinv22;
 415
 416             /* EWALD ELECTROSTATICS */
 417
 418             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 419             ewrt             = r22*ewtabscale;
 420             ewitab           = ewrt;
 421             eweps            = ewrt-ewitab;
 422             ewitab           = 4*ewitab;
 423             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 424             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 425             felec            = qq22*rinv22*(rinvsq22-felec);
 426
 427             /* Update potential sums from outer loop */
 428             velecsum        += velec;
 429
 430             fscal            = felec;
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = fscal*dx22;
 434             ty               = fscal*dy22;
 435             tz               = fscal*dz22;
 436
 437             /* Update vectorial force */
 438             fix2            += tx;
 439             fiy2            += ty;
 440             fiz2            += tz;
 441             f[j_coord_offset+DIM*2+XX] -= tx;
 442             f[j_coord_offset+DIM*2+YY] -= ty;
 443             f[j_coord_offset+DIM*2+ZZ] -= tz;
 444
 445             }
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             if (rsq23<rcutoff2)
 452             {
 453
 454             r23              = rsq23*rinv23;
 455
 456             /* EWALD ELECTROSTATICS */
 457
 458             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 459             ewrt             = r23*ewtabscale;
 460             ewitab           = ewrt;
 461             eweps            = ewrt-ewitab;
 462             ewitab           = 4*ewitab;
 463             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 464             velec            = qq23*((rinv23-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 465             felec            = qq23*rinv23*(rinvsq23-felec);
 466
 467             /* Update potential sums from outer loop */
 468             velecsum        += velec;
 469
 470             fscal            = felec;
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = fscal*dx23;
 474             ty               = fscal*dy23;
 475             tz               = fscal*dz23;
 476
 477             /* Update vectorial force */
 478             fix2            += tx;
 479             fiy2            += ty;
 480             fiz2            += tz;
 481             f[j_coord_offset+DIM*3+XX] -= tx;
 482             f[j_coord_offset+DIM*3+YY] -= ty;
 483             f[j_coord_offset+DIM*3+ZZ] -= tz;
 484
 485             }
 486
 487             /**************************
 488              * CALCULATE INTERACTIONS *
 489              **************************/
 490
 491             if (rsq31<rcutoff2)
 492             {
 493
 494             r31              = rsq31*rinv31;
 495
 496             /* EWALD ELECTROSTATICS */
 497
 498             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 499             ewrt             = r31*ewtabscale;
 500             ewitab           = ewrt;
 501             eweps            = ewrt-ewitab;
 502             ewitab           = 4*ewitab;
 503             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 504             velec            = qq31*((rinv31-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 505             felec            = qq31*rinv31*(rinvsq31-felec);
 506
 507             /* Update potential sums from outer loop */
 508             velecsum        += velec;
 509
 510             fscal            = felec;
 511
 512             /* Calculate temporary vectorial force */
 513             tx               = fscal*dx31;
 514             ty               = fscal*dy31;
 515             tz               = fscal*dz31;
 516
 517             /* Update vectorial force */
 518             fix3            += tx;
 519             fiy3            += ty;
 520             fiz3            += tz;
 521             f[j_coord_offset+DIM*1+XX] -= tx;
 522             f[j_coord_offset+DIM*1+YY] -= ty;
 523             f[j_coord_offset+DIM*1+ZZ] -= tz;
 524
 525             }
 526
 527             /**************************
 528              * CALCULATE INTERACTIONS *
 529              **************************/
 530
 531             if (rsq32<rcutoff2)
 532             {
 533
 534             r32              = rsq32*rinv32;
 535
 536             /* EWALD ELECTROSTATICS */
 537
 538             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 539             ewrt             = r32*ewtabscale;
 540             ewitab           = ewrt;
 541             eweps            = ewrt-ewitab;
 542             ewitab           = 4*ewitab;
 543             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 544             velec            = qq32*((rinv32-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 545             felec            = qq32*rinv32*(rinvsq32-felec);
 546
 547             /* Update potential sums from outer loop */
 548             velecsum        += velec;
 549
 550             fscal            = felec;
 551
 552             /* Calculate temporary vectorial force */
 553             tx               = fscal*dx32;
 554             ty               = fscal*dy32;
 555             tz               = fscal*dz32;
 556
 557             /* Update vectorial force */
 558             fix3            += tx;
 559             fiy3            += ty;
 560             fiz3            += tz;
 561             f[j_coord_offset+DIM*2+XX] -= tx;
 562             f[j_coord_offset+DIM*2+YY] -= ty;
 563             f[j_coord_offset+DIM*2+ZZ] -= tz;
 564
 565             }
 566
 567             /**************************
 568              * CALCULATE INTERACTIONS *
 569              **************************/
 570
 571             if (rsq33<rcutoff2)
 572             {
 573
 574             r33              = rsq33*rinv33;
 575
 576             /* EWALD ELECTROSTATICS */
 577
 578             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 579             ewrt             = r33*ewtabscale;
 580             ewitab           = ewrt;
 581             eweps            = ewrt-ewitab;
 582             ewitab           = 4*ewitab;
 583             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 584             velec            = qq33*((rinv33-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 585             felec            = qq33*rinv33*(rinvsq33-felec);
 586
 587             /* Update potential sums from outer loop */
 588             velecsum        += velec;
 589
 590             fscal            = felec;
 591
 592             /* Calculate temporary vectorial force */
 593             tx               = fscal*dx33;
 594             ty               = fscal*dy33;
 595             tz               = fscal*dz33;
 596
 597             /* Update vectorial force */
 598             fix3            += tx;
 599             fiy3            += ty;
 600             fiz3            += tz;
 601             f[j_coord_offset+DIM*3+XX] -= tx;
 602             f[j_coord_offset+DIM*3+YY] -= ty;
 603             f[j_coord_offset+DIM*3+ZZ] -= tz;
 604
 605             }
 606
 607             /* Inner loop uses 369 flops */
 608         }
 609         /* End of innermost loop */
 610
 611         tx = ty = tz = 0;
 612         f[i_coord_offset+DIM*1+XX] += fix1;
 613         f[i_coord_offset+DIM*1+YY] += fiy1;
 614         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 615         tx                         += fix1;
 616         ty                         += fiy1;
 617         tz                         += fiz1;
 618         f[i_coord_offset+DIM*2+XX] += fix2;
 619         f[i_coord_offset+DIM*2+YY] += fiy2;
 620         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 621         tx                         += fix2;
 622         ty                         += fiy2;
 623         tz                         += fiz2;
 624         f[i_coord_offset+DIM*3+XX] += fix3;
 625         f[i_coord_offset+DIM*3+YY] += fiy3;
 626         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 627         tx                         += fix3;
 628         ty                         += fiy3;
 629         tz                         += fiz3;
 630         fshift[i_shift_offset+XX]  += tx;
 631         fshift[i_shift_offset+YY]  += ty;
 632         fshift[i_shift_offset+ZZ]  += tz;
 633
 634         ggid                        = gid[iidx];
 635         /* Update potential energies */
 636         kernel_data->energygrp_elec[ggid] += velecsum;
 637
 638         /* Increment number of inner iterations */
 639         inneriter                  += j_index_end - j_index_start;
 640
 641         /* Outer loop uses 31 flops */
 642     }
 643
 644     /* Increment number of outer iterations */
 645     outeriter        += nri;
 646
 647     /* Update outer/inner flops */
 648
 649     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*31 + inneriter*369);
 650 }
 651 /*
 652  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_c
 653  * Electrostatics interaction: Ewald
 654  * VdW interaction:            None
 655  * Geometry:                   Water4-Water4
 656  * Calculate force/pot:        Force
 657  */
 658 void
 659 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_c
 660                     (t_nblist * gmx_restrict                nlist,
 661                      rvec * gmx_restrict                    xx,
 662                      rvec * gmx_restrict                    ff,
 663                      t_forcerec * gmx_restrict              fr,
 664                      t_mdatoms * gmx_restrict               mdatoms,
 665                      nb_kernel_data_t * gmx_restrict        kernel_data,
 666                      t_nrnb * gmx_restrict                  nrnb)
 667 {
 668     int              i_shift_offset,i_coord_offset,j_coord_offset;
 669     int              j_index_start,j_index_end;
 670     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 671     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 672     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 673     real             *shiftvec,*fshift,*x,*f;
 674     int              vdwioffset1;
 675     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 676     int              vdwioffset2;
 677     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 678     int              vdwioffset3;
 679     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 680     int              vdwjidx1;
 681     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 682     int              vdwjidx2;
 683     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 684     int              vdwjidx3;
 685     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 686     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 687     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 688     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 689     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 690     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 691     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 692     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 693     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 694     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 695     real             velec,felec,velecsum,facel,crf,krf,krf2;
 696     real             *charge;
 697     int              ewitab;
 698     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 699     real             *ewtab;
 700
 701     x                = xx[0];
 702     f                = ff[0];
 703
 704     nri              = nlist->nri;
 705     iinr             = nlist->iinr;
 706     jindex           = nlist->jindex;
 707     jjnr             = nlist->jjnr;
 708     shiftidx         = nlist->shift;
 709     gid              = nlist->gid;
 710     shiftvec         = fr->shift_vec[0];
 711     fshift           = fr->fshift[0];
 712     facel            = fr->epsfac;
 713     charge           = mdatoms->chargeA;
 714
 715     sh_ewald         = fr->ic->sh_ewald;
 716     ewtab            = fr->ic->tabq_coul_F;
 717     ewtabscale       = fr->ic->tabq_scale;
 718     ewtabhalfspace   = 0.5/ewtabscale;
 719
 720     /* Setup water-specific parameters */
 721     inr              = nlist->iinr[0];
 722     iq1              = facel*charge[inr+1];
 723     iq2              = facel*charge[inr+2];
 724     iq3              = facel*charge[inr+3];
 725
 726     jq1              = charge[inr+1];
 727     jq2              = charge[inr+2];
 728     jq3              = charge[inr+3];
 729     qq11             = iq1*jq1;
 730     qq12             = iq1*jq2;
 731     qq13             = iq1*jq3;
 732     qq21             = iq2*jq1;
 733     qq22             = iq2*jq2;
 734     qq23             = iq2*jq3;
 735     qq31             = iq3*jq1;
 736     qq32             = iq3*jq2;
 737     qq33             = iq3*jq3;
 738
 739     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 740     rcutoff          = fr->rcoulomb;
 741     rcutoff2         = rcutoff*rcutoff;
 742
 743     outeriter        = 0;
 744     inneriter        = 0;
 745
 746     /* Start outer loop over neighborlists */
 747     for(iidx=0; iidx<nri; iidx++)
 748     {
 749         /* Load shift vector for this list */
 750         i_shift_offset   = DIM*shiftidx[iidx];
 751         shX              = shiftvec[i_shift_offset+XX];
 752         shY              = shiftvec[i_shift_offset+YY];
 753         shZ              = shiftvec[i_shift_offset+ZZ];
 754
 755         /* Load limits for loop over neighbors */
 756         j_index_start    = jindex[iidx];
 757         j_index_end      = jindex[iidx+1];
 758
 759         /* Get outer coordinate index */
 760         inr              = iinr[iidx];
 761         i_coord_offset   = DIM*inr;
 762
 763         /* Load i particle coords and add shift vector */
 764         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 765         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 766         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 767         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 768         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 769         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 770         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 771         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 772         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 773
 774         fix1             = 0.0;
 775         fiy1             = 0.0;
 776         fiz1             = 0.0;
 777         fix2             = 0.0;
 778         fiy2             = 0.0;
 779         fiz2             = 0.0;
 780         fix3             = 0.0;
 781         fiy3             = 0.0;
 782         fiz3             = 0.0;
 783
 784         /* Start inner kernel loop */
 785         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 786         {
 787             /* Get j neighbor index, and coordinate index */
 788             jnr              = jjnr[jidx];
 789             j_coord_offset   = DIM*jnr;
 790
 791             /* load j atom coordinates */
 792             jx1              = x[j_coord_offset+DIM*1+XX];
 793             jy1              = x[j_coord_offset+DIM*1+YY];
 794             jz1              = x[j_coord_offset+DIM*1+ZZ];
 795             jx2              = x[j_coord_offset+DIM*2+XX];
 796             jy2              = x[j_coord_offset+DIM*2+YY];
 797             jz2              = x[j_coord_offset+DIM*2+ZZ];
 798             jx3              = x[j_coord_offset+DIM*3+XX];
 799             jy3              = x[j_coord_offset+DIM*3+YY];
 800             jz3              = x[j_coord_offset+DIM*3+ZZ];
 801
 802             /* Calculate displacement vector */
 803             dx11             = ix1 - jx1;
 804             dy11             = iy1 - jy1;
 805             dz11             = iz1 - jz1;
 806             dx12             = ix1 - jx2;
 807             dy12             = iy1 - jy2;
 808             dz12             = iz1 - jz2;
 809             dx13             = ix1 - jx3;
 810             dy13             = iy1 - jy3;
 811             dz13             = iz1 - jz3;
 812             dx21             = ix2 - jx1;
 813             dy21             = iy2 - jy1;
 814             dz21             = iz2 - jz1;
 815             dx22             = ix2 - jx2;
 816             dy22             = iy2 - jy2;
 817             dz22             = iz2 - jz2;
 818             dx23             = ix2 - jx3;
 819             dy23             = iy2 - jy3;
 820             dz23             = iz2 - jz3;
 821             dx31             = ix3 - jx1;
 822             dy31             = iy3 - jy1;
 823             dz31             = iz3 - jz1;
 824             dx32             = ix3 - jx2;
 825             dy32             = iy3 - jy2;
 826             dz32             = iz3 - jz2;
 827             dx33             = ix3 - jx3;
 828             dy33             = iy3 - jy3;
 829             dz33             = iz3 - jz3;
 830
 831             /* Calculate squared distance and things based on it */
 832             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 833             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 834             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 835             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 836             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 837             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 838             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 839             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 840             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 841
 842             rinv11           = gmx_invsqrt(rsq11);
 843             rinv12           = gmx_invsqrt(rsq12);
 844             rinv13           = gmx_invsqrt(rsq13);
 845             rinv21           = gmx_invsqrt(rsq21);
 846             rinv22           = gmx_invsqrt(rsq22);
 847             rinv23           = gmx_invsqrt(rsq23);
 848             rinv31           = gmx_invsqrt(rsq31);
 849             rinv32           = gmx_invsqrt(rsq32);
 850             rinv33           = gmx_invsqrt(rsq33);
 851
 852             rinvsq11         = rinv11*rinv11;
 853             rinvsq12         = rinv12*rinv12;
 854             rinvsq13         = rinv13*rinv13;
 855             rinvsq21         = rinv21*rinv21;
 856             rinvsq22         = rinv22*rinv22;
 857             rinvsq23         = rinv23*rinv23;
 858             rinvsq31         = rinv31*rinv31;
 859             rinvsq32         = rinv32*rinv32;
 860             rinvsq33         = rinv33*rinv33;
 861
 862             /**************************
 863              * CALCULATE INTERACTIONS *
 864              **************************/
 865
 866             if (rsq11<rcutoff2)
 867             {
 868
 869             r11              = rsq11*rinv11;
 870
 871             /* EWALD ELECTROSTATICS */
 872
 873             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 874             ewrt             = r11*ewtabscale;
 875             ewitab           = ewrt;
 876             eweps            = ewrt-ewitab;
 877             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 878             felec            = qq11*rinv11*(rinvsq11-felec);
 879
 880             fscal            = felec;
 881
 882             /* Calculate temporary vectorial force */
 883             tx               = fscal*dx11;
 884             ty               = fscal*dy11;
 885             tz               = fscal*dz11;
 886
 887             /* Update vectorial force */
 888             fix1            += tx;
 889             fiy1            += ty;
 890             fiz1            += tz;
 891             f[j_coord_offset+DIM*1+XX] -= tx;
 892             f[j_coord_offset+DIM*1+YY] -= ty;
 893             f[j_coord_offset+DIM*1+ZZ] -= tz;
 894
 895             }
 896
 897             /**************************
 898              * CALCULATE INTERACTIONS *
 899              **************************/
 900
 901             if (rsq12<rcutoff2)
 902             {
 903
 904             r12              = rsq12*rinv12;
 905
 906             /* EWALD ELECTROSTATICS */
 907
 908             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 909             ewrt             = r12*ewtabscale;
 910             ewitab           = ewrt;
 911             eweps            = ewrt-ewitab;
 912             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 913             felec            = qq12*rinv12*(rinvsq12-felec);
 914
 915             fscal            = felec;
 916
 917             /* Calculate temporary vectorial force */
 918             tx               = fscal*dx12;
 919             ty               = fscal*dy12;
 920             tz               = fscal*dz12;
 921
 922             /* Update vectorial force */
 923             fix1            += tx;
 924             fiy1            += ty;
 925             fiz1            += tz;
 926             f[j_coord_offset+DIM*2+XX] -= tx;
 927             f[j_coord_offset+DIM*2+YY] -= ty;
 928             f[j_coord_offset+DIM*2+ZZ] -= tz;
 929
 930             }
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             if (rsq13<rcutoff2)
 937             {
 938
 939             r13              = rsq13*rinv13;
 940
 941             /* EWALD ELECTROSTATICS */
 942
 943             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 944             ewrt             = r13*ewtabscale;
 945             ewitab           = ewrt;
 946             eweps            = ewrt-ewitab;
 947             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 948             felec            = qq13*rinv13*(rinvsq13-felec);
 949
 950             fscal            = felec;
 951
 952             /* Calculate temporary vectorial force */
 953             tx               = fscal*dx13;
 954             ty               = fscal*dy13;
 955             tz               = fscal*dz13;
 956
 957             /* Update vectorial force */
 958             fix1            += tx;
 959             fiy1            += ty;
 960             fiz1            += tz;
 961             f[j_coord_offset+DIM*3+XX] -= tx;
 962             f[j_coord_offset+DIM*3+YY] -= ty;
 963             f[j_coord_offset+DIM*3+ZZ] -= tz;
 964
 965             }
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             if (rsq21<rcutoff2)
 972             {
 973
 974             r21              = rsq21*rinv21;
 975
 976             /* EWALD ELECTROSTATICS */
 977
 978             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 979             ewrt             = r21*ewtabscale;
 980             ewitab           = ewrt;
 981             eweps            = ewrt-ewitab;
 982             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 983             felec            = qq21*rinv21*(rinvsq21-felec);
 984
 985             fscal            = felec;
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = fscal*dx21;
 989             ty               = fscal*dy21;
 990             tz               = fscal*dz21;
 991
 992             /* Update vectorial force */
 993             fix2            += tx;
 994             fiy2            += ty;
 995             fiz2            += tz;
 996             f[j_coord_offset+DIM*1+XX] -= tx;
 997             f[j_coord_offset+DIM*1+YY] -= ty;
 998             f[j_coord_offset+DIM*1+ZZ] -= tz;
 999
1000             }
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             if (rsq22<rcutoff2)
1007             {
1008
1009             r22              = rsq22*rinv22;
1010
1011             /* EWALD ELECTROSTATICS */
1012
1013             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1014             ewrt             = r22*ewtabscale;
1015             ewitab           = ewrt;
1016             eweps            = ewrt-ewitab;
1017             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1018             felec            = qq22*rinv22*(rinvsq22-felec);
1019
1020             fscal            = felec;
1021
1022             /* Calculate temporary vectorial force */
1023             tx               = fscal*dx22;
1024             ty               = fscal*dy22;
1025             tz               = fscal*dz22;
1026
1027             /* Update vectorial force */
1028             fix2            += tx;
1029             fiy2            += ty;
1030             fiz2            += tz;
1031             f[j_coord_offset+DIM*2+XX] -= tx;
1032             f[j_coord_offset+DIM*2+YY] -= ty;
1033             f[j_coord_offset+DIM*2+ZZ] -= tz;
1034
1035             }
1036
1037             /**************************
1038              * CALCULATE INTERACTIONS *
1039              **************************/
1040
1041             if (rsq23<rcutoff2)
1042             {
1043
1044             r23              = rsq23*rinv23;
1045
1046             /* EWALD ELECTROSTATICS */
1047
1048             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1049             ewrt             = r23*ewtabscale;
1050             ewitab           = ewrt;
1051             eweps            = ewrt-ewitab;
1052             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1053             felec            = qq23*rinv23*(rinvsq23-felec);
1054
1055             fscal            = felec;
1056
1057             /* Calculate temporary vectorial force */
1058             tx               = fscal*dx23;
1059             ty               = fscal*dy23;
1060             tz               = fscal*dz23;
1061
1062             /* Update vectorial force */
1063             fix2            += tx;
1064             fiy2            += ty;
1065             fiz2            += tz;
1066             f[j_coord_offset+DIM*3+XX] -= tx;
1067             f[j_coord_offset+DIM*3+YY] -= ty;
1068             f[j_coord_offset+DIM*3+ZZ] -= tz;
1069
1070             }
1071
1072             /**************************
1073              * CALCULATE INTERACTIONS *
1074              **************************/
1075
1076             if (rsq31<rcutoff2)
1077             {
1078
1079             r31              = rsq31*rinv31;
1080
1081             /* EWALD ELECTROSTATICS */
1082
1083             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1084             ewrt             = r31*ewtabscale;
1085             ewitab           = ewrt;
1086             eweps            = ewrt-ewitab;
1087             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1088             felec            = qq31*rinv31*(rinvsq31-felec);
1089
1090             fscal            = felec;
1091
1092             /* Calculate temporary vectorial force */
1093             tx               = fscal*dx31;
1094             ty               = fscal*dy31;
1095             tz               = fscal*dz31;
1096
1097             /* Update vectorial force */
1098             fix3            += tx;
1099             fiy3            += ty;
1100             fiz3            += tz;
1101             f[j_coord_offset+DIM*1+XX] -= tx;
1102             f[j_coord_offset+DIM*1+YY] -= ty;
1103             f[j_coord_offset+DIM*1+ZZ] -= tz;
1104
1105             }
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             if (rsq32<rcutoff2)
1112             {
1113
1114             r32              = rsq32*rinv32;
1115
1116             /* EWALD ELECTROSTATICS */
1117
1118             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1119             ewrt             = r32*ewtabscale;
1120             ewitab           = ewrt;
1121             eweps            = ewrt-ewitab;
1122             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1123             felec            = qq32*rinv32*(rinvsq32-felec);
1124
1125             fscal            = felec;
1126
1127             /* Calculate temporary vectorial force */
1128             tx               = fscal*dx32;
1129             ty               = fscal*dy32;
1130             tz               = fscal*dz32;
1131
1132             /* Update vectorial force */
1133             fix3            += tx;
1134             fiy3            += ty;
1135             fiz3            += tz;
1136             f[j_coord_offset+DIM*2+XX] -= tx;
1137             f[j_coord_offset+DIM*2+YY] -= ty;
1138             f[j_coord_offset+DIM*2+ZZ] -= tz;
1139
1140             }
1141
1142             /**************************
1143              * CALCULATE INTERACTIONS *
1144              **************************/
1145
1146             if (rsq33<rcutoff2)
1147             {
1148
1149             r33              = rsq33*rinv33;
1150
1151             /* EWALD ELECTROSTATICS */
1152
1153             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1154             ewrt             = r33*ewtabscale;
1155             ewitab           = ewrt;
1156             eweps            = ewrt-ewitab;
1157             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1158             felec            = qq33*rinv33*(rinvsq33-felec);
1159
1160             fscal            = felec;
1161
1162             /* Calculate temporary vectorial force */
1163             tx               = fscal*dx33;
1164             ty               = fscal*dy33;
1165             tz               = fscal*dz33;
1166
1167             /* Update vectorial force */
1168             fix3            += tx;
1169             fiy3            += ty;
1170             fiz3            += tz;
1171             f[j_coord_offset+DIM*3+XX] -= tx;
1172             f[j_coord_offset+DIM*3+YY] -= ty;
1173             f[j_coord_offset+DIM*3+ZZ] -= tz;
1174
1175             }
1176
1177             /* Inner loop uses 297 flops */
1178         }
1179         /* End of innermost loop */
1180
1181         tx = ty = tz = 0;
1182         f[i_coord_offset+DIM*1+XX] += fix1;
1183         f[i_coord_offset+DIM*1+YY] += fiy1;
1184         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1185         tx                         += fix1;
1186         ty                         += fiy1;
1187         tz                         += fiz1;
1188         f[i_coord_offset+DIM*2+XX] += fix2;
1189         f[i_coord_offset+DIM*2+YY] += fiy2;
1190         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1191         tx                         += fix2;
1192         ty                         += fiy2;
1193         tz                         += fiz2;
1194         f[i_coord_offset+DIM*3+XX] += fix3;
1195         f[i_coord_offset+DIM*3+YY] += fiy3;
1196         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1197         tx                         += fix3;
1198         ty                         += fiy3;
1199         tz                         += fiz3;
1200         fshift[i_shift_offset+XX]  += tx;
1201         fshift[i_shift_offset+YY]  += ty;
1202         fshift[i_shift_offset+ZZ]  += tz;
1203
1204         /* Increment number of inner iterations */
1205         inneriter                  += j_index_end - j_index_start;
1206
1207         /* Outer loop uses 30 flops */
1208     }
1209
1210     /* Increment number of outer iterations */
1211     outeriter        += nri;
1212
1213     /* Update outer/inner flops */
1214
1215     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*30 + inneriter*297);
1216 }