src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJ_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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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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_ElecEw_VdwLJ_GeomW4W4_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEw_VdwLJ_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              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     int              ewitab;
 103     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 104     real             *ewtab;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = fr->epsfac;
 118     charge           = mdatoms->chargeA;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     sh_ewald         = fr->ic->sh_ewald;
 124     ewtab            = fr->ic->tabq_coul_FDV0;
 125     ewtabscale       = fr->ic->tabq_scale;
 126     ewtabhalfspace   = 0.5/ewtabscale;
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = facel*charge[inr+1];
 131     iq2              = facel*charge[inr+2];
 132     iq3              = facel*charge[inr+3];
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     jq1              = charge[inr+1];
 136     jq2              = charge[inr+2];
 137     jq3              = charge[inr+3];
 138     vdwjidx0         = 2*vdwtype[inr+0];
 139     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 140     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 141     qq11             = iq1*jq1;
 142     qq12             = iq1*jq2;
 143     qq13             = iq1*jq3;
 144     qq21             = iq2*jq1;
 145     qq22             = iq2*jq2;
 146     qq23             = iq2*jq3;
 147     qq31             = iq3*jq1;
 148     qq32             = iq3*jq2;
 149     qq33             = iq3*jq3;
 150
 151     outeriter        = 0;
 152     inneriter        = 0;
 153
 154     /* Start outer loop over neighborlists */
 155     for(iidx=0; iidx<nri; iidx++)
 156     {
 157         /* Load shift vector for this list */
 158         i_shift_offset   = DIM*shiftidx[iidx];
 159         shX              = shiftvec[i_shift_offset+XX];
 160         shY              = shiftvec[i_shift_offset+YY];
 161         shZ              = shiftvec[i_shift_offset+ZZ];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 173         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 174         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 175         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 176         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 177         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 178         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 179         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 180         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 181         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 182         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 183         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 184
 185         fix0             = 0.0;
 186         fiy0             = 0.0;
 187         fiz0             = 0.0;
 188         fix1             = 0.0;
 189         fiy1             = 0.0;
 190         fiz1             = 0.0;
 191         fix2             = 0.0;
 192         fiy2             = 0.0;
 193         fiz2             = 0.0;
 194         fix3             = 0.0;
 195         fiy3             = 0.0;
 196         fiz3             = 0.0;
 197
 198         /* Reset potential sums */
 199         velecsum         = 0.0;
 200         vvdwsum          = 0.0;
 201
 202         /* Start inner kernel loop */
 203         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 204         {
 205             /* Get j neighbor index, and coordinate index */
 206             jnr              = jjnr[jidx];
 207             j_coord_offset   = DIM*jnr;
 208
 209             /* load j atom coordinates */
 210             jx0              = x[j_coord_offset+DIM*0+XX];
 211             jy0              = x[j_coord_offset+DIM*0+YY];
 212             jz0              = x[j_coord_offset+DIM*0+ZZ];
 213             jx1              = x[j_coord_offset+DIM*1+XX];
 214             jy1              = x[j_coord_offset+DIM*1+YY];
 215             jz1              = x[j_coord_offset+DIM*1+ZZ];
 216             jx2              = x[j_coord_offset+DIM*2+XX];
 217             jy2              = x[j_coord_offset+DIM*2+YY];
 218             jz2              = x[j_coord_offset+DIM*2+ZZ];
 219             jx3              = x[j_coord_offset+DIM*3+XX];
 220             jy3              = x[j_coord_offset+DIM*3+YY];
 221             jz3              = x[j_coord_offset+DIM*3+ZZ];
 222
 223             /* Calculate displacement vector */
 224             dx00             = ix0 - jx0;
 225             dy00             = iy0 - jy0;
 226             dz00             = iz0 - jz0;
 227             dx11             = ix1 - jx1;
 228             dy11             = iy1 - jy1;
 229             dz11             = iz1 - jz1;
 230             dx12             = ix1 - jx2;
 231             dy12             = iy1 - jy2;
 232             dz12             = iz1 - jz2;
 233             dx13             = ix1 - jx3;
 234             dy13             = iy1 - jy3;
 235             dz13             = iz1 - jz3;
 236             dx21             = ix2 - jx1;
 237             dy21             = iy2 - jy1;
 238             dz21             = iz2 - jz1;
 239             dx22             = ix2 - jx2;
 240             dy22             = iy2 - jy2;
 241             dz22             = iz2 - jz2;
 242             dx23             = ix2 - jx3;
 243             dy23             = iy2 - jy3;
 244             dz23             = iz2 - jz3;
 245             dx31             = ix3 - jx1;
 246             dy31             = iy3 - jy1;
 247             dz31             = iz3 - jz1;
 248             dx32             = ix3 - jx2;
 249             dy32             = iy3 - jy2;
 250             dz32             = iz3 - jz2;
 251             dx33             = ix3 - jx3;
 252             dy33             = iy3 - jy3;
 253             dz33             = iz3 - jz3;
 254
 255             /* Calculate squared distance and things based on it */
 256             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 257             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 258             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 259             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 260             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 261             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 262             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 263             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 264             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 265             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 266
 267             rinv11           = gmx_invsqrt(rsq11);
 268             rinv12           = gmx_invsqrt(rsq12);
 269             rinv13           = gmx_invsqrt(rsq13);
 270             rinv21           = gmx_invsqrt(rsq21);
 271             rinv22           = gmx_invsqrt(rsq22);
 272             rinv23           = gmx_invsqrt(rsq23);
 273             rinv31           = gmx_invsqrt(rsq31);
 274             rinv32           = gmx_invsqrt(rsq32);
 275             rinv33           = gmx_invsqrt(rsq33);
 276
 277             rinvsq00         = 1.0/rsq00;
 278             rinvsq11         = rinv11*rinv11;
 279             rinvsq12         = rinv12*rinv12;
 280             rinvsq13         = rinv13*rinv13;
 281             rinvsq21         = rinv21*rinv21;
 282             rinvsq22         = rinv22*rinv22;
 283             rinvsq23         = rinv23*rinv23;
 284             rinvsq31         = rinv31*rinv31;
 285             rinvsq32         = rinv32*rinv32;
 286             rinvsq33         = rinv33*rinv33;
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             /* LENNARD-JONES DISPERSION/REPULSION */
 293
 294             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 295             vvdw6            = c6_00*rinvsix;
 296             vvdw12           = c12_00*rinvsix*rinvsix;
 297             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 298             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 299
 300             /* Update potential sums from outer loop */
 301             vvdwsum         += vvdw;
 302
 303             fscal            = fvdw;
 304
 305             /* Calculate temporary vectorial force */
 306             tx               = fscal*dx00;
 307             ty               = fscal*dy00;
 308             tz               = fscal*dz00;
 309
 310             /* Update vectorial force */
 311             fix0            += tx;
 312             fiy0            += ty;
 313             fiz0            += tz;
 314             f[j_coord_offset+DIM*0+XX] -= tx;
 315             f[j_coord_offset+DIM*0+YY] -= ty;
 316             f[j_coord_offset+DIM*0+ZZ] -= tz;
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             r11              = rsq11*rinv11;
 323
 324             /* EWALD ELECTROSTATICS */
 325
 326             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 327             ewrt             = r11*ewtabscale;
 328             ewitab           = ewrt;
 329             eweps            = ewrt-ewitab;
 330             ewitab           = 4*ewitab;
 331             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 332             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 333             felec            = qq11*rinv11*(rinvsq11-felec);
 334
 335             /* Update potential sums from outer loop */
 336             velecsum        += velec;
 337
 338             fscal            = felec;
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = fscal*dx11;
 342             ty               = fscal*dy11;
 343             tz               = fscal*dz11;
 344
 345             /* Update vectorial force */
 346             fix1            += tx;
 347             fiy1            += ty;
 348             fiz1            += tz;
 349             f[j_coord_offset+DIM*1+XX] -= tx;
 350             f[j_coord_offset+DIM*1+YY] -= ty;
 351             f[j_coord_offset+DIM*1+ZZ] -= tz;
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             r12              = rsq12*rinv12;
 358
 359             /* EWALD ELECTROSTATICS */
 360
 361             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 362             ewrt             = r12*ewtabscale;
 363             ewitab           = ewrt;
 364             eweps            = ewrt-ewitab;
 365             ewitab           = 4*ewitab;
 366             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 367             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 368             felec            = qq12*rinv12*(rinvsq12-felec);
 369
 370             /* Update potential sums from outer loop */
 371             velecsum        += velec;
 372
 373             fscal            = felec;
 374
 375             /* Calculate temporary vectorial force */
 376             tx               = fscal*dx12;
 377             ty               = fscal*dy12;
 378             tz               = fscal*dz12;
 379
 380             /* Update vectorial force */
 381             fix1            += tx;
 382             fiy1            += ty;
 383             fiz1            += tz;
 384             f[j_coord_offset+DIM*2+XX] -= tx;
 385             f[j_coord_offset+DIM*2+YY] -= ty;
 386             f[j_coord_offset+DIM*2+ZZ] -= tz;
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             r13              = rsq13*rinv13;
 393
 394             /* EWALD ELECTROSTATICS */
 395
 396             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 397             ewrt             = r13*ewtabscale;
 398             ewitab           = ewrt;
 399             eweps            = ewrt-ewitab;
 400             ewitab           = 4*ewitab;
 401             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 402             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 403             felec            = qq13*rinv13*(rinvsq13-felec);
 404
 405             /* Update potential sums from outer loop */
 406             velecsum        += velec;
 407
 408             fscal            = felec;
 409
 410             /* Calculate temporary vectorial force */
 411             tx               = fscal*dx13;
 412             ty               = fscal*dy13;
 413             tz               = fscal*dz13;
 414
 415             /* Update vectorial force */
 416             fix1            += tx;
 417             fiy1            += ty;
 418             fiz1            += tz;
 419             f[j_coord_offset+DIM*3+XX] -= tx;
 420             f[j_coord_offset+DIM*3+YY] -= ty;
 421             f[j_coord_offset+DIM*3+ZZ] -= tz;
 422
 423             /**************************
 424              * CALCULATE INTERACTIONS *
 425              **************************/
 426
 427             r21              = rsq21*rinv21;
 428
 429             /* EWALD ELECTROSTATICS */
 430
 431             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 432             ewrt             = r21*ewtabscale;
 433             ewitab           = ewrt;
 434             eweps            = ewrt-ewitab;
 435             ewitab           = 4*ewitab;
 436             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 437             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 438             felec            = qq21*rinv21*(rinvsq21-felec);
 439
 440             /* Update potential sums from outer loop */
 441             velecsum        += velec;
 442
 443             fscal            = felec;
 444
 445             /* Calculate temporary vectorial force */
 446             tx               = fscal*dx21;
 447             ty               = fscal*dy21;
 448             tz               = fscal*dz21;
 449
 450             /* Update vectorial force */
 451             fix2            += tx;
 452             fiy2            += ty;
 453             fiz2            += tz;
 454             f[j_coord_offset+DIM*1+XX] -= tx;
 455             f[j_coord_offset+DIM*1+YY] -= ty;
 456             f[j_coord_offset+DIM*1+ZZ] -= tz;
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             r22              = rsq22*rinv22;
 463
 464             /* EWALD ELECTROSTATICS */
 465
 466             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 467             ewrt             = r22*ewtabscale;
 468             ewitab           = ewrt;
 469             eweps            = ewrt-ewitab;
 470             ewitab           = 4*ewitab;
 471             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 472             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 473             felec            = qq22*rinv22*(rinvsq22-felec);
 474
 475             /* Update potential sums from outer loop */
 476             velecsum        += velec;
 477
 478             fscal            = felec;
 479
 480             /* Calculate temporary vectorial force */
 481             tx               = fscal*dx22;
 482             ty               = fscal*dy22;
 483             tz               = fscal*dz22;
 484
 485             /* Update vectorial force */
 486             fix2            += tx;
 487             fiy2            += ty;
 488             fiz2            += tz;
 489             f[j_coord_offset+DIM*2+XX] -= tx;
 490             f[j_coord_offset+DIM*2+YY] -= ty;
 491             f[j_coord_offset+DIM*2+ZZ] -= tz;
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             r23              = rsq23*rinv23;
 498
 499             /* EWALD ELECTROSTATICS */
 500
 501             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 502             ewrt             = r23*ewtabscale;
 503             ewitab           = ewrt;
 504             eweps            = ewrt-ewitab;
 505             ewitab           = 4*ewitab;
 506             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 507             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 508             felec            = qq23*rinv23*(rinvsq23-felec);
 509
 510             /* Update potential sums from outer loop */
 511             velecsum        += velec;
 512
 513             fscal            = felec;
 514
 515             /* Calculate temporary vectorial force */
 516             tx               = fscal*dx23;
 517             ty               = fscal*dy23;
 518             tz               = fscal*dz23;
 519
 520             /* Update vectorial force */
 521             fix2            += tx;
 522             fiy2            += ty;
 523             fiz2            += tz;
 524             f[j_coord_offset+DIM*3+XX] -= tx;
 525             f[j_coord_offset+DIM*3+YY] -= ty;
 526             f[j_coord_offset+DIM*3+ZZ] -= tz;
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             r31              = rsq31*rinv31;
 533
 534             /* EWALD ELECTROSTATICS */
 535
 536             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 537             ewrt             = r31*ewtabscale;
 538             ewitab           = ewrt;
 539             eweps            = ewrt-ewitab;
 540             ewitab           = 4*ewitab;
 541             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 542             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 543             felec            = qq31*rinv31*(rinvsq31-felec);
 544
 545             /* Update potential sums from outer loop */
 546             velecsum        += velec;
 547
 548             fscal            = felec;
 549
 550             /* Calculate temporary vectorial force */
 551             tx               = fscal*dx31;
 552             ty               = fscal*dy31;
 553             tz               = fscal*dz31;
 554
 555             /* Update vectorial force */
 556             fix3            += tx;
 557             fiy3            += ty;
 558             fiz3            += tz;
 559             f[j_coord_offset+DIM*1+XX] -= tx;
 560             f[j_coord_offset+DIM*1+YY] -= ty;
 561             f[j_coord_offset+DIM*1+ZZ] -= tz;
 562
 563             /**************************
 564              * CALCULATE INTERACTIONS *
 565              **************************/
 566
 567             r32              = rsq32*rinv32;
 568
 569             /* EWALD ELECTROSTATICS */
 570
 571             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 572             ewrt             = r32*ewtabscale;
 573             ewitab           = ewrt;
 574             eweps            = ewrt-ewitab;
 575             ewitab           = 4*ewitab;
 576             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 577             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 578             felec            = qq32*rinv32*(rinvsq32-felec);
 579
 580             /* Update potential sums from outer loop */
 581             velecsum        += velec;
 582
 583             fscal            = felec;
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = fscal*dx32;
 587             ty               = fscal*dy32;
 588             tz               = fscal*dz32;
 589
 590             /* Update vectorial force */
 591             fix3            += tx;
 592             fiy3            += ty;
 593             fiz3            += tz;
 594             f[j_coord_offset+DIM*2+XX] -= tx;
 595             f[j_coord_offset+DIM*2+YY] -= ty;
 596             f[j_coord_offset+DIM*2+ZZ] -= tz;
 597
 598             /**************************
 599              * CALCULATE INTERACTIONS *
 600              **************************/
 601
 602             r33              = rsq33*rinv33;
 603
 604             /* EWALD ELECTROSTATICS */
 605
 606             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 607             ewrt             = r33*ewtabscale;
 608             ewitab           = ewrt;
 609             eweps            = ewrt-ewitab;
 610             ewitab           = 4*ewitab;
 611             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 612             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 613             felec            = qq33*rinv33*(rinvsq33-felec);
 614
 615             /* Update potential sums from outer loop */
 616             velecsum        += velec;
 617
 618             fscal            = felec;
 619
 620             /* Calculate temporary vectorial force */
 621             tx               = fscal*dx33;
 622             ty               = fscal*dy33;
 623             tz               = fscal*dz33;
 624
 625             /* Update vectorial force */
 626             fix3            += tx;
 627             fiy3            += ty;
 628             fiz3            += tz;
 629             f[j_coord_offset+DIM*3+XX] -= tx;
 630             f[j_coord_offset+DIM*3+YY] -= ty;
 631             f[j_coord_offset+DIM*3+ZZ] -= tz;
 632
 633             /* Inner loop uses 392 flops */
 634         }
 635         /* End of innermost loop */
 636
 637         tx = ty = tz = 0;
 638         f[i_coord_offset+DIM*0+XX] += fix0;
 639         f[i_coord_offset+DIM*0+YY] += fiy0;
 640         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 641         tx                         += fix0;
 642         ty                         += fiy0;
 643         tz                         += fiz0;
 644         f[i_coord_offset+DIM*1+XX] += fix1;
 645         f[i_coord_offset+DIM*1+YY] += fiy1;
 646         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 647         tx                         += fix1;
 648         ty                         += fiy1;
 649         tz                         += fiz1;
 650         f[i_coord_offset+DIM*2+XX] += fix2;
 651         f[i_coord_offset+DIM*2+YY] += fiy2;
 652         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 653         tx                         += fix2;
 654         ty                         += fiy2;
 655         tz                         += fiz2;
 656         f[i_coord_offset+DIM*3+XX] += fix3;
 657         f[i_coord_offset+DIM*3+YY] += fiy3;
 658         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 659         tx                         += fix3;
 660         ty                         += fiy3;
 661         tz                         += fiz3;
 662         fshift[i_shift_offset+XX]  += tx;
 663         fshift[i_shift_offset+YY]  += ty;
 664         fshift[i_shift_offset+ZZ]  += tz;
 665
 666         ggid                        = gid[iidx];
 667         /* Update potential energies */
 668         kernel_data->energygrp_elec[ggid] += velecsum;
 669         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 670
 671         /* Increment number of inner iterations */
 672         inneriter                  += j_index_end - j_index_start;
 673
 674         /* Outer loop uses 41 flops */
 675     }
 676
 677     /* Increment number of outer iterations */
 678     outeriter        += nri;
 679
 680     /* Update outer/inner flops */
 681
 682     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*392);
 683 }
 684 /*
 685  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_c
 686  * Electrostatics interaction: Ewald
 687  * VdW interaction:            LennardJones
 688  * Geometry:                   Water4-Water4
 689  * Calculate force/pot:        Force
 690  */
 691 void
 692 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_c
 693                     (t_nblist                    * gmx_restrict       nlist,
 694                      rvec                        * gmx_restrict          xx,
 695                      rvec                        * gmx_restrict          ff,
 696                      t_forcerec                  * gmx_restrict          fr,
 697                      t_mdatoms                   * gmx_restrict     mdatoms,
 698                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 699                      t_nrnb                      * gmx_restrict        nrnb)
 700 {
 701     int              i_shift_offset,i_coord_offset,j_coord_offset;
 702     int              j_index_start,j_index_end;
 703     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 704     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 705     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 706     real             *shiftvec,*fshift,*x,*f;
 707     int              vdwioffset0;
 708     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 709     int              vdwioffset1;
 710     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 711     int              vdwioffset2;
 712     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 713     int              vdwioffset3;
 714     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 715     int              vdwjidx0;
 716     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 717     int              vdwjidx1;
 718     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 719     int              vdwjidx2;
 720     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 721     int              vdwjidx3;
 722     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 723     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 724     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 725     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 726     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 727     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 728     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 729     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 730     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 731     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 732     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 733     real             velec,felec,velecsum,facel,crf,krf,krf2;
 734     real             *charge;
 735     int              nvdwtype;
 736     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 737     int              *vdwtype;
 738     real             *vdwparam;
 739     int              ewitab;
 740     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 741     real             *ewtab;
 742
 743     x                = xx[0];
 744     f                = ff[0];
 745
 746     nri              = nlist->nri;
 747     iinr             = nlist->iinr;
 748     jindex           = nlist->jindex;
 749     jjnr             = nlist->jjnr;
 750     shiftidx         = nlist->shift;
 751     gid              = nlist->gid;
 752     shiftvec         = fr->shift_vec[0];
 753     fshift           = fr->fshift[0];
 754     facel            = fr->epsfac;
 755     charge           = mdatoms->chargeA;
 756     nvdwtype         = fr->ntype;
 757     vdwparam         = fr->nbfp;
 758     vdwtype          = mdatoms->typeA;
 759
 760     sh_ewald         = fr->ic->sh_ewald;
 761     ewtab            = fr->ic->tabq_coul_F;
 762     ewtabscale       = fr->ic->tabq_scale;
 763     ewtabhalfspace   = 0.5/ewtabscale;
 764
 765     /* Setup water-specific parameters */
 766     inr              = nlist->iinr[0];
 767     iq1              = facel*charge[inr+1];
 768     iq2              = facel*charge[inr+2];
 769     iq3              = facel*charge[inr+3];
 770     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 771
 772     jq1              = charge[inr+1];
 773     jq2              = charge[inr+2];
 774     jq3              = charge[inr+3];
 775     vdwjidx0         = 2*vdwtype[inr+0];
 776     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 777     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 778     qq11             = iq1*jq1;
 779     qq12             = iq1*jq2;
 780     qq13             = iq1*jq3;
 781     qq21             = iq2*jq1;
 782     qq22             = iq2*jq2;
 783     qq23             = iq2*jq3;
 784     qq31             = iq3*jq1;
 785     qq32             = iq3*jq2;
 786     qq33             = iq3*jq3;
 787
 788     outeriter        = 0;
 789     inneriter        = 0;
 790
 791     /* Start outer loop over neighborlists */
 792     for(iidx=0; iidx<nri; iidx++)
 793     {
 794         /* Load shift vector for this list */
 795         i_shift_offset   = DIM*shiftidx[iidx];
 796         shX              = shiftvec[i_shift_offset+XX];
 797         shY              = shiftvec[i_shift_offset+YY];
 798         shZ              = shiftvec[i_shift_offset+ZZ];
 799
 800         /* Load limits for loop over neighbors */
 801         j_index_start    = jindex[iidx];
 802         j_index_end      = jindex[iidx+1];
 803
 804         /* Get outer coordinate index */
 805         inr              = iinr[iidx];
 806         i_coord_offset   = DIM*inr;
 807
 808         /* Load i particle coords and add shift vector */
 809         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 810         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 811         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 812         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 813         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 814         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 815         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 816         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 817         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 818         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 819         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 820         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 821
 822         fix0             = 0.0;
 823         fiy0             = 0.0;
 824         fiz0             = 0.0;
 825         fix1             = 0.0;
 826         fiy1             = 0.0;
 827         fiz1             = 0.0;
 828         fix2             = 0.0;
 829         fiy2             = 0.0;
 830         fiz2             = 0.0;
 831         fix3             = 0.0;
 832         fiy3             = 0.0;
 833         fiz3             = 0.0;
 834
 835         /* Start inner kernel loop */
 836         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 837         {
 838             /* Get j neighbor index, and coordinate index */
 839             jnr              = jjnr[jidx];
 840             j_coord_offset   = DIM*jnr;
 841
 842             /* load j atom coordinates */
 843             jx0              = x[j_coord_offset+DIM*0+XX];
 844             jy0              = x[j_coord_offset+DIM*0+YY];
 845             jz0              = x[j_coord_offset+DIM*0+ZZ];
 846             jx1              = x[j_coord_offset+DIM*1+XX];
 847             jy1              = x[j_coord_offset+DIM*1+YY];
 848             jz1              = x[j_coord_offset+DIM*1+ZZ];
 849             jx2              = x[j_coord_offset+DIM*2+XX];
 850             jy2              = x[j_coord_offset+DIM*2+YY];
 851             jz2              = x[j_coord_offset+DIM*2+ZZ];
 852             jx3              = x[j_coord_offset+DIM*3+XX];
 853             jy3              = x[j_coord_offset+DIM*3+YY];
 854             jz3              = x[j_coord_offset+DIM*3+ZZ];
 855
 856             /* Calculate displacement vector */
 857             dx00             = ix0 - jx0;
 858             dy00             = iy0 - jy0;
 859             dz00             = iz0 - jz0;
 860             dx11             = ix1 - jx1;
 861             dy11             = iy1 - jy1;
 862             dz11             = iz1 - jz1;
 863             dx12             = ix1 - jx2;
 864             dy12             = iy1 - jy2;
 865             dz12             = iz1 - jz2;
 866             dx13             = ix1 - jx3;
 867             dy13             = iy1 - jy3;
 868             dz13             = iz1 - jz3;
 869             dx21             = ix2 - jx1;
 870             dy21             = iy2 - jy1;
 871             dz21             = iz2 - jz1;
 872             dx22             = ix2 - jx2;
 873             dy22             = iy2 - jy2;
 874             dz22             = iz2 - jz2;
 875             dx23             = ix2 - jx3;
 876             dy23             = iy2 - jy3;
 877             dz23             = iz2 - jz3;
 878             dx31             = ix3 - jx1;
 879             dy31             = iy3 - jy1;
 880             dz31             = iz3 - jz1;
 881             dx32             = ix3 - jx2;
 882             dy32             = iy3 - jy2;
 883             dz32             = iz3 - jz2;
 884             dx33             = ix3 - jx3;
 885             dy33             = iy3 - jy3;
 886             dz33             = iz3 - jz3;
 887
 888             /* Calculate squared distance and things based on it */
 889             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 890             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 891             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 892             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 893             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 894             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 895             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 896             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 897             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 898             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 899
 900             rinv11           = gmx_invsqrt(rsq11);
 901             rinv12           = gmx_invsqrt(rsq12);
 902             rinv13           = gmx_invsqrt(rsq13);
 903             rinv21           = gmx_invsqrt(rsq21);
 904             rinv22           = gmx_invsqrt(rsq22);
 905             rinv23           = gmx_invsqrt(rsq23);
 906             rinv31           = gmx_invsqrt(rsq31);
 907             rinv32           = gmx_invsqrt(rsq32);
 908             rinv33           = gmx_invsqrt(rsq33);
 909
 910             rinvsq00         = 1.0/rsq00;
 911             rinvsq11         = rinv11*rinv11;
 912             rinvsq12         = rinv12*rinv12;
 913             rinvsq13         = rinv13*rinv13;
 914             rinvsq21         = rinv21*rinv21;
 915             rinvsq22         = rinv22*rinv22;
 916             rinvsq23         = rinv23*rinv23;
 917             rinvsq31         = rinv31*rinv31;
 918             rinvsq32         = rinv32*rinv32;
 919             rinvsq33         = rinv33*rinv33;
 920
 921             /**************************
 922              * CALCULATE INTERACTIONS *
 923              **************************/
 924
 925             /* LENNARD-JONES DISPERSION/REPULSION */
 926
 927             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 928             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 929
 930             fscal            = fvdw;
 931
 932             /* Calculate temporary vectorial force */
 933             tx               = fscal*dx00;
 934             ty               = fscal*dy00;
 935             tz               = fscal*dz00;
 936
 937             /* Update vectorial force */
 938             fix0            += tx;
 939             fiy0            += ty;
 940             fiz0            += tz;
 941             f[j_coord_offset+DIM*0+XX] -= tx;
 942             f[j_coord_offset+DIM*0+YY] -= ty;
 943             f[j_coord_offset+DIM*0+ZZ] -= tz;
 944
 945             /**************************
 946              * CALCULATE INTERACTIONS *
 947              **************************/
 948
 949             r11              = rsq11*rinv11;
 950
 951             /* EWALD ELECTROSTATICS */
 952
 953             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 954             ewrt             = r11*ewtabscale;
 955             ewitab           = ewrt;
 956             eweps            = ewrt-ewitab;
 957             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 958             felec            = qq11*rinv11*(rinvsq11-felec);
 959
 960             fscal            = felec;
 961
 962             /* Calculate temporary vectorial force */
 963             tx               = fscal*dx11;
 964             ty               = fscal*dy11;
 965             tz               = fscal*dz11;
 966
 967             /* Update vectorial force */
 968             fix1            += tx;
 969             fiy1            += ty;
 970             fiz1            += tz;
 971             f[j_coord_offset+DIM*1+XX] -= tx;
 972             f[j_coord_offset+DIM*1+YY] -= ty;
 973             f[j_coord_offset+DIM*1+ZZ] -= tz;
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             r12              = rsq12*rinv12;
 980
 981             /* EWALD ELECTROSTATICS */
 982
 983             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 984             ewrt             = r12*ewtabscale;
 985             ewitab           = ewrt;
 986             eweps            = ewrt-ewitab;
 987             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 988             felec            = qq12*rinv12*(rinvsq12-felec);
 989
 990             fscal            = felec;
 991
 992             /* Calculate temporary vectorial force */
 993             tx               = fscal*dx12;
 994             ty               = fscal*dy12;
 995             tz               = fscal*dz12;
 996
 997             /* Update vectorial force */
 998             fix1            += tx;
 999             fiy1            += ty;
1000             fiz1            += tz;
1001             f[j_coord_offset+DIM*2+XX] -= tx;
1002             f[j_coord_offset+DIM*2+YY] -= ty;
1003             f[j_coord_offset+DIM*2+ZZ] -= tz;
1004
1005             /**************************
1006              * CALCULATE INTERACTIONS *
1007              **************************/
1008
1009             r13              = rsq13*rinv13;
1010
1011             /* EWALD ELECTROSTATICS */
1012
1013             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1014             ewrt             = r13*ewtabscale;
1015             ewitab           = ewrt;
1016             eweps            = ewrt-ewitab;
1017             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1018             felec            = qq13*rinv13*(rinvsq13-felec);
1019
1020             fscal            = felec;
1021
1022             /* Calculate temporary vectorial force */
1023             tx               = fscal*dx13;
1024             ty               = fscal*dy13;
1025             tz               = fscal*dz13;
1026
1027             /* Update vectorial force */
1028             fix1            += tx;
1029             fiy1            += ty;
1030             fiz1            += tz;
1031             f[j_coord_offset+DIM*3+XX] -= tx;
1032             f[j_coord_offset+DIM*3+YY] -= ty;
1033             f[j_coord_offset+DIM*3+ZZ] -= tz;
1034
1035             /**************************
1036              * CALCULATE INTERACTIONS *
1037              **************************/
1038
1039             r21              = rsq21*rinv21;
1040
1041             /* EWALD ELECTROSTATICS */
1042
1043             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1044             ewrt             = r21*ewtabscale;
1045             ewitab           = ewrt;
1046             eweps            = ewrt-ewitab;
1047             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1048             felec            = qq21*rinv21*(rinvsq21-felec);
1049
1050             fscal            = felec;
1051
1052             /* Calculate temporary vectorial force */
1053             tx               = fscal*dx21;
1054             ty               = fscal*dy21;
1055             tz               = fscal*dz21;
1056
1057             /* Update vectorial force */
1058             fix2            += tx;
1059             fiy2            += ty;
1060             fiz2            += tz;
1061             f[j_coord_offset+DIM*1+XX] -= tx;
1062             f[j_coord_offset+DIM*1+YY] -= ty;
1063             f[j_coord_offset+DIM*1+ZZ] -= tz;
1064
1065             /**************************
1066              * CALCULATE INTERACTIONS *
1067              **************************/
1068
1069             r22              = rsq22*rinv22;
1070
1071             /* EWALD ELECTROSTATICS */
1072
1073             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1074             ewrt             = r22*ewtabscale;
1075             ewitab           = ewrt;
1076             eweps            = ewrt-ewitab;
1077             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1078             felec            = qq22*rinv22*(rinvsq22-felec);
1079
1080             fscal            = felec;
1081
1082             /* Calculate temporary vectorial force */
1083             tx               = fscal*dx22;
1084             ty               = fscal*dy22;
1085             tz               = fscal*dz22;
1086
1087             /* Update vectorial force */
1088             fix2            += tx;
1089             fiy2            += ty;
1090             fiz2            += tz;
1091             f[j_coord_offset+DIM*2+XX] -= tx;
1092             f[j_coord_offset+DIM*2+YY] -= ty;
1093             f[j_coord_offset+DIM*2+ZZ] -= tz;
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             r23              = rsq23*rinv23;
1100
1101             /* EWALD ELECTROSTATICS */
1102
1103             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1104             ewrt             = r23*ewtabscale;
1105             ewitab           = ewrt;
1106             eweps            = ewrt-ewitab;
1107             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1108             felec            = qq23*rinv23*(rinvsq23-felec);
1109
1110             fscal            = felec;
1111
1112             /* Calculate temporary vectorial force */
1113             tx               = fscal*dx23;
1114             ty               = fscal*dy23;
1115             tz               = fscal*dz23;
1116
1117             /* Update vectorial force */
1118             fix2            += tx;
1119             fiy2            += ty;
1120             fiz2            += tz;
1121             f[j_coord_offset+DIM*3+XX] -= tx;
1122             f[j_coord_offset+DIM*3+YY] -= ty;
1123             f[j_coord_offset+DIM*3+ZZ] -= tz;
1124
1125             /**************************
1126              * CALCULATE INTERACTIONS *
1127              **************************/
1128
1129             r31              = rsq31*rinv31;
1130
1131             /* EWALD ELECTROSTATICS */
1132
1133             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1134             ewrt             = r31*ewtabscale;
1135             ewitab           = ewrt;
1136             eweps            = ewrt-ewitab;
1137             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1138             felec            = qq31*rinv31*(rinvsq31-felec);
1139
1140             fscal            = felec;
1141
1142             /* Calculate temporary vectorial force */
1143             tx               = fscal*dx31;
1144             ty               = fscal*dy31;
1145             tz               = fscal*dz31;
1146
1147             /* Update vectorial force */
1148             fix3            += tx;
1149             fiy3            += ty;
1150             fiz3            += tz;
1151             f[j_coord_offset+DIM*1+XX] -= tx;
1152             f[j_coord_offset+DIM*1+YY] -= ty;
1153             f[j_coord_offset+DIM*1+ZZ] -= tz;
1154
1155             /**************************
1156              * CALCULATE INTERACTIONS *
1157              **************************/
1158
1159             r32              = rsq32*rinv32;
1160
1161             /* EWALD ELECTROSTATICS */
1162
1163             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1164             ewrt             = r32*ewtabscale;
1165             ewitab           = ewrt;
1166             eweps            = ewrt-ewitab;
1167             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1168             felec            = qq32*rinv32*(rinvsq32-felec);
1169
1170             fscal            = felec;
1171
1172             /* Calculate temporary vectorial force */
1173             tx               = fscal*dx32;
1174             ty               = fscal*dy32;
1175             tz               = fscal*dz32;
1176
1177             /* Update vectorial force */
1178             fix3            += tx;
1179             fiy3            += ty;
1180             fiz3            += tz;
1181             f[j_coord_offset+DIM*2+XX] -= tx;
1182             f[j_coord_offset+DIM*2+YY] -= ty;
1183             f[j_coord_offset+DIM*2+ZZ] -= tz;
1184
1185             /**************************
1186              * CALCULATE INTERACTIONS *
1187              **************************/
1188
1189             r33              = rsq33*rinv33;
1190
1191             /* EWALD ELECTROSTATICS */
1192
1193             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1194             ewrt             = r33*ewtabscale;
1195             ewitab           = ewrt;
1196             eweps            = ewrt-ewitab;
1197             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1198             felec            = qq33*rinv33*(rinvsq33-felec);
1199
1200             fscal            = felec;
1201
1202             /* Calculate temporary vectorial force */
1203             tx               = fscal*dx33;
1204             ty               = fscal*dy33;
1205             tz               = fscal*dz33;
1206
1207             /* Update vectorial force */
1208             fix3            += tx;
1209             fiy3            += ty;
1210             fiz3            += tz;
1211             f[j_coord_offset+DIM*3+XX] -= tx;
1212             f[j_coord_offset+DIM*3+YY] -= ty;
1213             f[j_coord_offset+DIM*3+ZZ] -= tz;
1214
1215             /* Inner loop uses 324 flops */
1216         }
1217         /* End of innermost loop */
1218
1219         tx = ty = tz = 0;
1220         f[i_coord_offset+DIM*0+XX] += fix0;
1221         f[i_coord_offset+DIM*0+YY] += fiy0;
1222         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1223         tx                         += fix0;
1224         ty                         += fiy0;
1225         tz                         += fiz0;
1226         f[i_coord_offset+DIM*1+XX] += fix1;
1227         f[i_coord_offset+DIM*1+YY] += fiy1;
1228         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1229         tx                         += fix1;
1230         ty                         += fiy1;
1231         tz                         += fiz1;
1232         f[i_coord_offset+DIM*2+XX] += fix2;
1233         f[i_coord_offset+DIM*2+YY] += fiy2;
1234         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1235         tx                         += fix2;
1236         ty                         += fiy2;
1237         tz                         += fiz2;
1238         f[i_coord_offset+DIM*3+XX] += fix3;
1239         f[i_coord_offset+DIM*3+YY] += fiy3;
1240         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1241         tx                         += fix3;
1242         ty                         += fiy3;
1243         tz                         += fiz3;
1244         fshift[i_shift_offset+XX]  += tx;
1245         fshift[i_shift_offset+YY]  += ty;
1246         fshift[i_shift_offset+ZZ]  += tz;
1247
1248         /* Increment number of inner iterations */
1249         inneriter                  += j_index_end - j_index_start;
1250
1251         /* Outer loop uses 39 flops */
1252     }
1253
1254     /* Increment number of outer iterations */
1255     outeriter        += nri;
1256
1257     /* Update outer/inner flops */
1258
1259     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*324);
1260 }