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, 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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     int              ewitab;
 105     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 106     real             *ewtab;
 107
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = fr->epsfac;
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     sh_ewald         = fr->ic->sh_ewald;
 126     ewtab            = fr->ic->tabq_coul_FDV0;
 127     ewtabscale       = fr->ic->tabq_scale;
 128     ewtabhalfspace   = 0.5/ewtabscale;
 129
 130     /* Setup water-specific parameters */
 131     inr              = nlist->iinr[0];
 132     iq1              = facel*charge[inr+1];
 133     iq2              = facel*charge[inr+2];
 134     iq3              = facel*charge[inr+3];
 135     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 136
 137     jq1              = charge[inr+1];
 138     jq2              = charge[inr+2];
 139     jq3              = charge[inr+3];
 140     vdwjidx0         = 2*vdwtype[inr+0];
 141     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 142     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 143     qq11             = iq1*jq1;
 144     qq12             = iq1*jq2;
 145     qq13             = iq1*jq3;
 146     qq21             = iq2*jq1;
 147     qq22             = iq2*jq2;
 148     qq23             = iq2*jq3;
 149     qq31             = iq3*jq1;
 150     qq32             = iq3*jq2;
 151     qq33             = iq3*jq3;
 152
 153     outeriter        = 0;
 154     inneriter        = 0;
 155
 156     /* Start outer loop over neighborlists */
 157     for(iidx=0; iidx<nri; iidx++)
 158     {
 159         /* Load shift vector for this list */
 160         i_shift_offset   = DIM*shiftidx[iidx];
 161         shX              = shiftvec[i_shift_offset+XX];
 162         shY              = shiftvec[i_shift_offset+YY];
 163         shZ              = shiftvec[i_shift_offset+ZZ];
 164
 165         /* Load limits for loop over neighbors */
 166         j_index_start    = jindex[iidx];
 167         j_index_end      = jindex[iidx+1];
 168
 169         /* Get outer coordinate index */
 170         inr              = iinr[iidx];
 171         i_coord_offset   = DIM*inr;
 172
 173         /* Load i particle coords and add shift vector */
 174         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 175         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 176         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 177         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 178         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 179         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 180         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 181         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 182         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 183         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 184         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 185         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 186
 187         fix0             = 0.0;
 188         fiy0             = 0.0;
 189         fiz0             = 0.0;
 190         fix1             = 0.0;
 191         fiy1             = 0.0;
 192         fiz1             = 0.0;
 193         fix2             = 0.0;
 194         fiy2             = 0.0;
 195         fiz2             = 0.0;
 196         fix3             = 0.0;
 197         fiy3             = 0.0;
 198         fiz3             = 0.0;
 199
 200         /* Reset potential sums */
 201         velecsum         = 0.0;
 202         vvdwsum          = 0.0;
 203
 204         /* Start inner kernel loop */
 205         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 206         {
 207             /* Get j neighbor index, and coordinate index */
 208             jnr              = jjnr[jidx];
 209             j_coord_offset   = DIM*jnr;
 210
 211             /* load j atom coordinates */
 212             jx0              = x[j_coord_offset+DIM*0+XX];
 213             jy0              = x[j_coord_offset+DIM*0+YY];
 214             jz0              = x[j_coord_offset+DIM*0+ZZ];
 215             jx1              = x[j_coord_offset+DIM*1+XX];
 216             jy1              = x[j_coord_offset+DIM*1+YY];
 217             jz1              = x[j_coord_offset+DIM*1+ZZ];
 218             jx2              = x[j_coord_offset+DIM*2+XX];
 219             jy2              = x[j_coord_offset+DIM*2+YY];
 220             jz2              = x[j_coord_offset+DIM*2+ZZ];
 221             jx3              = x[j_coord_offset+DIM*3+XX];
 222             jy3              = x[j_coord_offset+DIM*3+YY];
 223             jz3              = x[j_coord_offset+DIM*3+ZZ];
 224
 225             /* Calculate displacement vector */
 226             dx00             = ix0 - jx0;
 227             dy00             = iy0 - jy0;
 228             dz00             = iz0 - jz0;
 229             dx11             = ix1 - jx1;
 230             dy11             = iy1 - jy1;
 231             dz11             = iz1 - jz1;
 232             dx12             = ix1 - jx2;
 233             dy12             = iy1 - jy2;
 234             dz12             = iz1 - jz2;
 235             dx13             = ix1 - jx3;
 236             dy13             = iy1 - jy3;
 237             dz13             = iz1 - jz3;
 238             dx21             = ix2 - jx1;
 239             dy21             = iy2 - jy1;
 240             dz21             = iz2 - jz1;
 241             dx22             = ix2 - jx2;
 242             dy22             = iy2 - jy2;
 243             dz22             = iz2 - jz2;
 244             dx23             = ix2 - jx3;
 245             dy23             = iy2 - jy3;
 246             dz23             = iz2 - jz3;
 247             dx31             = ix3 - jx1;
 248             dy31             = iy3 - jy1;
 249             dz31             = iz3 - jz1;
 250             dx32             = ix3 - jx2;
 251             dy32             = iy3 - jy2;
 252             dz32             = iz3 - jz2;
 253             dx33             = ix3 - jx3;
 254             dy33             = iy3 - jy3;
 255             dz33             = iz3 - jz3;
 256
 257             /* Calculate squared distance and things based on it */
 258             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 259             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 260             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 261             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 262             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 263             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 264             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 265             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 266             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 267             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 268
 269             rinv11           = gmx_invsqrt(rsq11);
 270             rinv12           = gmx_invsqrt(rsq12);
 271             rinv13           = gmx_invsqrt(rsq13);
 272             rinv21           = gmx_invsqrt(rsq21);
 273             rinv22           = gmx_invsqrt(rsq22);
 274             rinv23           = gmx_invsqrt(rsq23);
 275             rinv31           = gmx_invsqrt(rsq31);
 276             rinv32           = gmx_invsqrt(rsq32);
 277             rinv33           = gmx_invsqrt(rsq33);
 278
 279             rinvsq00         = 1.0/rsq00;
 280             rinvsq11         = rinv11*rinv11;
 281             rinvsq12         = rinv12*rinv12;
 282             rinvsq13         = rinv13*rinv13;
 283             rinvsq21         = rinv21*rinv21;
 284             rinvsq22         = rinv22*rinv22;
 285             rinvsq23         = rinv23*rinv23;
 286             rinvsq31         = rinv31*rinv31;
 287             rinvsq32         = rinv32*rinv32;
 288             rinvsq33         = rinv33*rinv33;
 289
 290             /**************************
 291              * CALCULATE INTERACTIONS *
 292              **************************/
 293
 294             /* LENNARD-JONES DISPERSION/REPULSION */
 295
 296             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 297             vvdw6            = c6_00*rinvsix;
 298             vvdw12           = c12_00*rinvsix*rinvsix;
 299             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 300             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 301
 302             /* Update potential sums from outer loop */
 303             vvdwsum         += vvdw;
 304
 305             fscal            = fvdw;
 306
 307             /* Calculate temporary vectorial force */
 308             tx               = fscal*dx00;
 309             ty               = fscal*dy00;
 310             tz               = fscal*dz00;
 311
 312             /* Update vectorial force */
 313             fix0            += tx;
 314             fiy0            += ty;
 315             fiz0            += tz;
 316             f[j_coord_offset+DIM*0+XX] -= tx;
 317             f[j_coord_offset+DIM*0+YY] -= ty;
 318             f[j_coord_offset+DIM*0+ZZ] -= tz;
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             r11              = rsq11*rinv11;
 325
 326             /* EWALD ELECTROSTATICS */
 327
 328             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 329             ewrt             = r11*ewtabscale;
 330             ewitab           = ewrt;
 331             eweps            = ewrt-ewitab;
 332             ewitab           = 4*ewitab;
 333             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 334             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 335             felec            = qq11*rinv11*(rinvsq11-felec);
 336
 337             /* Update potential sums from outer loop */
 338             velecsum        += velec;
 339
 340             fscal            = felec;
 341
 342             /* Calculate temporary vectorial force */
 343             tx               = fscal*dx11;
 344             ty               = fscal*dy11;
 345             tz               = fscal*dz11;
 346
 347             /* Update vectorial force */
 348             fix1            += tx;
 349             fiy1            += ty;
 350             fiz1            += tz;
 351             f[j_coord_offset+DIM*1+XX] -= tx;
 352             f[j_coord_offset+DIM*1+YY] -= ty;
 353             f[j_coord_offset+DIM*1+ZZ] -= tz;
 354
 355             /**************************
 356              * CALCULATE INTERACTIONS *
 357              **************************/
 358
 359             r12              = rsq12*rinv12;
 360
 361             /* EWALD ELECTROSTATICS */
 362
 363             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 364             ewrt             = r12*ewtabscale;
 365             ewitab           = ewrt;
 366             eweps            = ewrt-ewitab;
 367             ewitab           = 4*ewitab;
 368             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 369             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 370             felec            = qq12*rinv12*(rinvsq12-felec);
 371
 372             /* Update potential sums from outer loop */
 373             velecsum        += velec;
 374
 375             fscal            = felec;
 376
 377             /* Calculate temporary vectorial force */
 378             tx               = fscal*dx12;
 379             ty               = fscal*dy12;
 380             tz               = fscal*dz12;
 381
 382             /* Update vectorial force */
 383             fix1            += tx;
 384             fiy1            += ty;
 385             fiz1            += tz;
 386             f[j_coord_offset+DIM*2+XX] -= tx;
 387             f[j_coord_offset+DIM*2+YY] -= ty;
 388             f[j_coord_offset+DIM*2+ZZ] -= tz;
 389
 390             /**************************
 391              * CALCULATE INTERACTIONS *
 392              **************************/
 393
 394             r13              = rsq13*rinv13;
 395
 396             /* EWALD ELECTROSTATICS */
 397
 398             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 399             ewrt             = r13*ewtabscale;
 400             ewitab           = ewrt;
 401             eweps            = ewrt-ewitab;
 402             ewitab           = 4*ewitab;
 403             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 404             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 405             felec            = qq13*rinv13*(rinvsq13-felec);
 406
 407             /* Update potential sums from outer loop */
 408             velecsum        += velec;
 409
 410             fscal            = felec;
 411
 412             /* Calculate temporary vectorial force */
 413             tx               = fscal*dx13;
 414             ty               = fscal*dy13;
 415             tz               = fscal*dz13;
 416
 417             /* Update vectorial force */
 418             fix1            += tx;
 419             fiy1            += ty;
 420             fiz1            += tz;
 421             f[j_coord_offset+DIM*3+XX] -= tx;
 422             f[j_coord_offset+DIM*3+YY] -= ty;
 423             f[j_coord_offset+DIM*3+ZZ] -= tz;
 424
 425             /**************************
 426              * CALCULATE INTERACTIONS *
 427              **************************/
 428
 429             r21              = rsq21*rinv21;
 430
 431             /* EWALD ELECTROSTATICS */
 432
 433             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 434             ewrt             = r21*ewtabscale;
 435             ewitab           = ewrt;
 436             eweps            = ewrt-ewitab;
 437             ewitab           = 4*ewitab;
 438             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 439             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 440             felec            = qq21*rinv21*(rinvsq21-felec);
 441
 442             /* Update potential sums from outer loop */
 443             velecsum        += velec;
 444
 445             fscal            = felec;
 446
 447             /* Calculate temporary vectorial force */
 448             tx               = fscal*dx21;
 449             ty               = fscal*dy21;
 450             tz               = fscal*dz21;
 451
 452             /* Update vectorial force */
 453             fix2            += tx;
 454             fiy2            += ty;
 455             fiz2            += tz;
 456             f[j_coord_offset+DIM*1+XX] -= tx;
 457             f[j_coord_offset+DIM*1+YY] -= ty;
 458             f[j_coord_offset+DIM*1+ZZ] -= tz;
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             r22              = rsq22*rinv22;
 465
 466             /* EWALD ELECTROSTATICS */
 467
 468             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 469             ewrt             = r22*ewtabscale;
 470             ewitab           = ewrt;
 471             eweps            = ewrt-ewitab;
 472             ewitab           = 4*ewitab;
 473             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 474             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 475             felec            = qq22*rinv22*(rinvsq22-felec);
 476
 477             /* Update potential sums from outer loop */
 478             velecsum        += velec;
 479
 480             fscal            = felec;
 481
 482             /* Calculate temporary vectorial force */
 483             tx               = fscal*dx22;
 484             ty               = fscal*dy22;
 485             tz               = fscal*dz22;
 486
 487             /* Update vectorial force */
 488             fix2            += tx;
 489             fiy2            += ty;
 490             fiz2            += tz;
 491             f[j_coord_offset+DIM*2+XX] -= tx;
 492             f[j_coord_offset+DIM*2+YY] -= ty;
 493             f[j_coord_offset+DIM*2+ZZ] -= tz;
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             r23              = rsq23*rinv23;
 500
 501             /* EWALD ELECTROSTATICS */
 502
 503             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 504             ewrt             = r23*ewtabscale;
 505             ewitab           = ewrt;
 506             eweps            = ewrt-ewitab;
 507             ewitab           = 4*ewitab;
 508             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 509             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 510             felec            = qq23*rinv23*(rinvsq23-felec);
 511
 512             /* Update potential sums from outer loop */
 513             velecsum        += velec;
 514
 515             fscal            = felec;
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = fscal*dx23;
 519             ty               = fscal*dy23;
 520             tz               = fscal*dz23;
 521
 522             /* Update vectorial force */
 523             fix2            += tx;
 524             fiy2            += ty;
 525             fiz2            += tz;
 526             f[j_coord_offset+DIM*3+XX] -= tx;
 527             f[j_coord_offset+DIM*3+YY] -= ty;
 528             f[j_coord_offset+DIM*3+ZZ] -= tz;
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             r31              = rsq31*rinv31;
 535
 536             /* EWALD ELECTROSTATICS */
 537
 538             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 539             ewrt             = r31*ewtabscale;
 540             ewitab           = ewrt;
 541             eweps            = ewrt-ewitab;
 542             ewitab           = 4*ewitab;
 543             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 544             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 545             felec            = qq31*rinv31*(rinvsq31-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*dx31;
 554             ty               = fscal*dy31;
 555             tz               = fscal*dz31;
 556
 557             /* Update vectorial force */
 558             fix3            += tx;
 559             fiy3            += ty;
 560             fiz3            += tz;
 561             f[j_coord_offset+DIM*1+XX] -= tx;
 562             f[j_coord_offset+DIM*1+YY] -= ty;
 563             f[j_coord_offset+DIM*1+ZZ] -= tz;
 564
 565             /**************************
 566              * CALCULATE INTERACTIONS *
 567              **************************/
 568
 569             r32              = rsq32*rinv32;
 570
 571             /* EWALD ELECTROSTATICS */
 572
 573             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 574             ewrt             = r32*ewtabscale;
 575             ewitab           = ewrt;
 576             eweps            = ewrt-ewitab;
 577             ewitab           = 4*ewitab;
 578             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 579             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 580             felec            = qq32*rinv32*(rinvsq32-felec);
 581
 582             /* Update potential sums from outer loop */
 583             velecsum        += velec;
 584
 585             fscal            = felec;
 586
 587             /* Calculate temporary vectorial force */
 588             tx               = fscal*dx32;
 589             ty               = fscal*dy32;
 590             tz               = fscal*dz32;
 591
 592             /* Update vectorial force */
 593             fix3            += tx;
 594             fiy3            += ty;
 595             fiz3            += tz;
 596             f[j_coord_offset+DIM*2+XX] -= tx;
 597             f[j_coord_offset+DIM*2+YY] -= ty;
 598             f[j_coord_offset+DIM*2+ZZ] -= tz;
 599
 600             /**************************
 601              * CALCULATE INTERACTIONS *
 602              **************************/
 603
 604             r33              = rsq33*rinv33;
 605
 606             /* EWALD ELECTROSTATICS */
 607
 608             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 609             ewrt             = r33*ewtabscale;
 610             ewitab           = ewrt;
 611             eweps            = ewrt-ewitab;
 612             ewitab           = 4*ewitab;
 613             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 614             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 615             felec            = qq33*rinv33*(rinvsq33-felec);
 616
 617             /* Update potential sums from outer loop */
 618             velecsum        += velec;
 619
 620             fscal            = felec;
 621
 622             /* Calculate temporary vectorial force */
 623             tx               = fscal*dx33;
 624             ty               = fscal*dy33;
 625             tz               = fscal*dz33;
 626
 627             /* Update vectorial force */
 628             fix3            += tx;
 629             fiy3            += ty;
 630             fiz3            += tz;
 631             f[j_coord_offset+DIM*3+XX] -= tx;
 632             f[j_coord_offset+DIM*3+YY] -= ty;
 633             f[j_coord_offset+DIM*3+ZZ] -= tz;
 634
 635             /* Inner loop uses 392 flops */
 636         }
 637         /* End of innermost loop */
 638
 639         tx = ty = tz = 0;
 640         f[i_coord_offset+DIM*0+XX] += fix0;
 641         f[i_coord_offset+DIM*0+YY] += fiy0;
 642         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 643         tx                         += fix0;
 644         ty                         += fiy0;
 645         tz                         += fiz0;
 646         f[i_coord_offset+DIM*1+XX] += fix1;
 647         f[i_coord_offset+DIM*1+YY] += fiy1;
 648         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 649         tx                         += fix1;
 650         ty                         += fiy1;
 651         tz                         += fiz1;
 652         f[i_coord_offset+DIM*2+XX] += fix2;
 653         f[i_coord_offset+DIM*2+YY] += fiy2;
 654         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 655         tx                         += fix2;
 656         ty                         += fiy2;
 657         tz                         += fiz2;
 658         f[i_coord_offset+DIM*3+XX] += fix3;
 659         f[i_coord_offset+DIM*3+YY] += fiy3;
 660         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 661         tx                         += fix3;
 662         ty                         += fiy3;
 663         tz                         += fiz3;
 664         fshift[i_shift_offset+XX]  += tx;
 665         fshift[i_shift_offset+YY]  += ty;
 666         fshift[i_shift_offset+ZZ]  += tz;
 667
 668         ggid                        = gid[iidx];
 669         /* Update potential energies */
 670         kernel_data->energygrp_elec[ggid] += velecsum;
 671         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 672
 673         /* Increment number of inner iterations */
 674         inneriter                  += j_index_end - j_index_start;
 675
 676         /* Outer loop uses 41 flops */
 677     }
 678
 679     /* Increment number of outer iterations */
 680     outeriter        += nri;
 681
 682     /* Update outer/inner flops */
 683
 684     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*392);
 685 }
 686 /*
 687  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_c
 688  * Electrostatics interaction: Ewald
 689  * VdW interaction:            LennardJones
 690  * Geometry:                   Water4-Water4
 691  * Calculate force/pot:        Force
 692  */
 693 void
 694 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_c
 695                     (t_nblist                    * gmx_restrict       nlist,
 696                      rvec                        * gmx_restrict          xx,
 697                      rvec                        * gmx_restrict          ff,
 698                      t_forcerec                  * gmx_restrict          fr,
 699                      t_mdatoms                   * gmx_restrict     mdatoms,
 700                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 701                      t_nrnb                      * gmx_restrict        nrnb)
 702 {
 703     int              i_shift_offset,i_coord_offset,j_coord_offset;
 704     int              j_index_start,j_index_end;
 705     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 706     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 707     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 708     real             *shiftvec,*fshift,*x,*f;
 709     int              vdwioffset0;
 710     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 711     int              vdwioffset1;
 712     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 713     int              vdwioffset2;
 714     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 715     int              vdwioffset3;
 716     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 717     int              vdwjidx0;
 718     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 719     int              vdwjidx1;
 720     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 721     int              vdwjidx2;
 722     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 723     int              vdwjidx3;
 724     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 725     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 726     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 727     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 728     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 729     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 730     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 731     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 732     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 733     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 734     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 735     real             velec,felec,velecsum,facel,crf,krf,krf2;
 736     real             *charge;
 737     int              nvdwtype;
 738     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 739     int              *vdwtype;
 740     real             *vdwparam;
 741     int              ewitab;
 742     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 743     real             *ewtab;
 744
 745     x                = xx[0];
 746     f                = ff[0];
 747
 748     nri              = nlist->nri;
 749     iinr             = nlist->iinr;
 750     jindex           = nlist->jindex;
 751     jjnr             = nlist->jjnr;
 752     shiftidx         = nlist->shift;
 753     gid              = nlist->gid;
 754     shiftvec         = fr->shift_vec[0];
 755     fshift           = fr->fshift[0];
 756     facel            = fr->epsfac;
 757     charge           = mdatoms->chargeA;
 758     nvdwtype         = fr->ntype;
 759     vdwparam         = fr->nbfp;
 760     vdwtype          = mdatoms->typeA;
 761
 762     sh_ewald         = fr->ic->sh_ewald;
 763     ewtab            = fr->ic->tabq_coul_F;
 764     ewtabscale       = fr->ic->tabq_scale;
 765     ewtabhalfspace   = 0.5/ewtabscale;
 766
 767     /* Setup water-specific parameters */
 768     inr              = nlist->iinr[0];
 769     iq1              = facel*charge[inr+1];
 770     iq2              = facel*charge[inr+2];
 771     iq3              = facel*charge[inr+3];
 772     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 773
 774     jq1              = charge[inr+1];
 775     jq2              = charge[inr+2];
 776     jq3              = charge[inr+3];
 777     vdwjidx0         = 2*vdwtype[inr+0];
 778     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 779     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 780     qq11             = iq1*jq1;
 781     qq12             = iq1*jq2;
 782     qq13             = iq1*jq3;
 783     qq21             = iq2*jq1;
 784     qq22             = iq2*jq2;
 785     qq23             = iq2*jq3;
 786     qq31             = iq3*jq1;
 787     qq32             = iq3*jq2;
 788     qq33             = iq3*jq3;
 789
 790     outeriter        = 0;
 791     inneriter        = 0;
 792
 793     /* Start outer loop over neighborlists */
 794     for(iidx=0; iidx<nri; iidx++)
 795     {
 796         /* Load shift vector for this list */
 797         i_shift_offset   = DIM*shiftidx[iidx];
 798         shX              = shiftvec[i_shift_offset+XX];
 799         shY              = shiftvec[i_shift_offset+YY];
 800         shZ              = shiftvec[i_shift_offset+ZZ];
 801
 802         /* Load limits for loop over neighbors */
 803         j_index_start    = jindex[iidx];
 804         j_index_end      = jindex[iidx+1];
 805
 806         /* Get outer coordinate index */
 807         inr              = iinr[iidx];
 808         i_coord_offset   = DIM*inr;
 809
 810         /* Load i particle coords and add shift vector */
 811         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 812         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 813         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 814         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 815         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 816         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 817         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 818         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 819         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 820         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 821         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 822         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 823
 824         fix0             = 0.0;
 825         fiy0             = 0.0;
 826         fiz0             = 0.0;
 827         fix1             = 0.0;
 828         fiy1             = 0.0;
 829         fiz1             = 0.0;
 830         fix2             = 0.0;
 831         fiy2             = 0.0;
 832         fiz2             = 0.0;
 833         fix3             = 0.0;
 834         fiy3             = 0.0;
 835         fiz3             = 0.0;
 836
 837         /* Start inner kernel loop */
 838         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 839         {
 840             /* Get j neighbor index, and coordinate index */
 841             jnr              = jjnr[jidx];
 842             j_coord_offset   = DIM*jnr;
 843
 844             /* load j atom coordinates */
 845             jx0              = x[j_coord_offset+DIM*0+XX];
 846             jy0              = x[j_coord_offset+DIM*0+YY];
 847             jz0              = x[j_coord_offset+DIM*0+ZZ];
 848             jx1              = x[j_coord_offset+DIM*1+XX];
 849             jy1              = x[j_coord_offset+DIM*1+YY];
 850             jz1              = x[j_coord_offset+DIM*1+ZZ];
 851             jx2              = x[j_coord_offset+DIM*2+XX];
 852             jy2              = x[j_coord_offset+DIM*2+YY];
 853             jz2              = x[j_coord_offset+DIM*2+ZZ];
 854             jx3              = x[j_coord_offset+DIM*3+XX];
 855             jy3              = x[j_coord_offset+DIM*3+YY];
 856             jz3              = x[j_coord_offset+DIM*3+ZZ];
 857
 858             /* Calculate displacement vector */
 859             dx00             = ix0 - jx0;
 860             dy00             = iy0 - jy0;
 861             dz00             = iz0 - jz0;
 862             dx11             = ix1 - jx1;
 863             dy11             = iy1 - jy1;
 864             dz11             = iz1 - jz1;
 865             dx12             = ix1 - jx2;
 866             dy12             = iy1 - jy2;
 867             dz12             = iz1 - jz2;
 868             dx13             = ix1 - jx3;
 869             dy13             = iy1 - jy3;
 870             dz13             = iz1 - jz3;
 871             dx21             = ix2 - jx1;
 872             dy21             = iy2 - jy1;
 873             dz21             = iz2 - jz1;
 874             dx22             = ix2 - jx2;
 875             dy22             = iy2 - jy2;
 876             dz22             = iz2 - jz2;
 877             dx23             = ix2 - jx3;
 878             dy23             = iy2 - jy3;
 879             dz23             = iz2 - jz3;
 880             dx31             = ix3 - jx1;
 881             dy31             = iy3 - jy1;
 882             dz31             = iz3 - jz1;
 883             dx32             = ix3 - jx2;
 884             dy32             = iy3 - jy2;
 885             dz32             = iz3 - jz2;
 886             dx33             = ix3 - jx3;
 887             dy33             = iy3 - jy3;
 888             dz33             = iz3 - jz3;
 889
 890             /* Calculate squared distance and things based on it */
 891             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 892             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 893             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 894             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 895             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 896             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 897             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 898             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 899             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 900             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 901
 902             rinv11           = gmx_invsqrt(rsq11);
 903             rinv12           = gmx_invsqrt(rsq12);
 904             rinv13           = gmx_invsqrt(rsq13);
 905             rinv21           = gmx_invsqrt(rsq21);
 906             rinv22           = gmx_invsqrt(rsq22);
 907             rinv23           = gmx_invsqrt(rsq23);
 908             rinv31           = gmx_invsqrt(rsq31);
 909             rinv32           = gmx_invsqrt(rsq32);
 910             rinv33           = gmx_invsqrt(rsq33);
 911
 912             rinvsq00         = 1.0/rsq00;
 913             rinvsq11         = rinv11*rinv11;
 914             rinvsq12         = rinv12*rinv12;
 915             rinvsq13         = rinv13*rinv13;
 916             rinvsq21         = rinv21*rinv21;
 917             rinvsq22         = rinv22*rinv22;
 918             rinvsq23         = rinv23*rinv23;
 919             rinvsq31         = rinv31*rinv31;
 920             rinvsq32         = rinv32*rinv32;
 921             rinvsq33         = rinv33*rinv33;
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             /* LENNARD-JONES DISPERSION/REPULSION */
 928
 929             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 930             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 931
 932             fscal            = fvdw;
 933
 934             /* Calculate temporary vectorial force */
 935             tx               = fscal*dx00;
 936             ty               = fscal*dy00;
 937             tz               = fscal*dz00;
 938
 939             /* Update vectorial force */
 940             fix0            += tx;
 941             fiy0            += ty;
 942             fiz0            += tz;
 943             f[j_coord_offset+DIM*0+XX] -= tx;
 944             f[j_coord_offset+DIM*0+YY] -= ty;
 945             f[j_coord_offset+DIM*0+ZZ] -= tz;
 946
 947             /**************************
 948              * CALCULATE INTERACTIONS *
 949              **************************/
 950
 951             r11              = rsq11*rinv11;
 952
 953             /* EWALD ELECTROSTATICS */
 954
 955             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 956             ewrt             = r11*ewtabscale;
 957             ewitab           = ewrt;
 958             eweps            = ewrt-ewitab;
 959             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 960             felec            = qq11*rinv11*(rinvsq11-felec);
 961
 962             fscal            = felec;
 963
 964             /* Calculate temporary vectorial force */
 965             tx               = fscal*dx11;
 966             ty               = fscal*dy11;
 967             tz               = fscal*dz11;
 968
 969             /* Update vectorial force */
 970             fix1            += tx;
 971             fiy1            += ty;
 972             fiz1            += tz;
 973             f[j_coord_offset+DIM*1+XX] -= tx;
 974             f[j_coord_offset+DIM*1+YY] -= ty;
 975             f[j_coord_offset+DIM*1+ZZ] -= tz;
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             r12              = rsq12*rinv12;
 982
 983             /* EWALD ELECTROSTATICS */
 984
 985             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 986             ewrt             = r12*ewtabscale;
 987             ewitab           = ewrt;
 988             eweps            = ewrt-ewitab;
 989             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 990             felec            = qq12*rinv12*(rinvsq12-felec);
 991
 992             fscal            = felec;
 993
 994             /* Calculate temporary vectorial force */
 995             tx               = fscal*dx12;
 996             ty               = fscal*dy12;
 997             tz               = fscal*dz12;
 998
 999             /* Update vectorial force */
1000             fix1            += tx;
1001             fiy1            += ty;
1002             fiz1            += tz;
1003             f[j_coord_offset+DIM*2+XX] -= tx;
1004             f[j_coord_offset+DIM*2+YY] -= ty;
1005             f[j_coord_offset+DIM*2+ZZ] -= tz;
1006
1007             /**************************
1008              * CALCULATE INTERACTIONS *
1009              **************************/
1010
1011             r13              = rsq13*rinv13;
1012
1013             /* EWALD ELECTROSTATICS */
1014
1015             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1016             ewrt             = r13*ewtabscale;
1017             ewitab           = ewrt;
1018             eweps            = ewrt-ewitab;
1019             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1020             felec            = qq13*rinv13*(rinvsq13-felec);
1021
1022             fscal            = felec;
1023
1024             /* Calculate temporary vectorial force */
1025             tx               = fscal*dx13;
1026             ty               = fscal*dy13;
1027             tz               = fscal*dz13;
1028
1029             /* Update vectorial force */
1030             fix1            += tx;
1031             fiy1            += ty;
1032             fiz1            += tz;
1033             f[j_coord_offset+DIM*3+XX] -= tx;
1034             f[j_coord_offset+DIM*3+YY] -= ty;
1035             f[j_coord_offset+DIM*3+ZZ] -= tz;
1036
1037             /**************************
1038              * CALCULATE INTERACTIONS *
1039              **************************/
1040
1041             r21              = rsq21*rinv21;
1042
1043             /* EWALD ELECTROSTATICS */
1044
1045             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1046             ewrt             = r21*ewtabscale;
1047             ewitab           = ewrt;
1048             eweps            = ewrt-ewitab;
1049             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1050             felec            = qq21*rinv21*(rinvsq21-felec);
1051
1052             fscal            = felec;
1053
1054             /* Calculate temporary vectorial force */
1055             tx               = fscal*dx21;
1056             ty               = fscal*dy21;
1057             tz               = fscal*dz21;
1058
1059             /* Update vectorial force */
1060             fix2            += tx;
1061             fiy2            += ty;
1062             fiz2            += tz;
1063             f[j_coord_offset+DIM*1+XX] -= tx;
1064             f[j_coord_offset+DIM*1+YY] -= ty;
1065             f[j_coord_offset+DIM*1+ZZ] -= tz;
1066
1067             /**************************
1068              * CALCULATE INTERACTIONS *
1069              **************************/
1070
1071             r22              = rsq22*rinv22;
1072
1073             /* EWALD ELECTROSTATICS */
1074
1075             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1076             ewrt             = r22*ewtabscale;
1077             ewitab           = ewrt;
1078             eweps            = ewrt-ewitab;
1079             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1080             felec            = qq22*rinv22*(rinvsq22-felec);
1081
1082             fscal            = felec;
1083
1084             /* Calculate temporary vectorial force */
1085             tx               = fscal*dx22;
1086             ty               = fscal*dy22;
1087             tz               = fscal*dz22;
1088
1089             /* Update vectorial force */
1090             fix2            += tx;
1091             fiy2            += ty;
1092             fiz2            += tz;
1093             f[j_coord_offset+DIM*2+XX] -= tx;
1094             f[j_coord_offset+DIM*2+YY] -= ty;
1095             f[j_coord_offset+DIM*2+ZZ] -= tz;
1096
1097             /**************************
1098              * CALCULATE INTERACTIONS *
1099              **************************/
1100
1101             r23              = rsq23*rinv23;
1102
1103             /* EWALD ELECTROSTATICS */
1104
1105             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106             ewrt             = r23*ewtabscale;
1107             ewitab           = ewrt;
1108             eweps            = ewrt-ewitab;
1109             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1110             felec            = qq23*rinv23*(rinvsq23-felec);
1111
1112             fscal            = felec;
1113
1114             /* Calculate temporary vectorial force */
1115             tx               = fscal*dx23;
1116             ty               = fscal*dy23;
1117             tz               = fscal*dz23;
1118
1119             /* Update vectorial force */
1120             fix2            += tx;
1121             fiy2            += ty;
1122             fiz2            += tz;
1123             f[j_coord_offset+DIM*3+XX] -= tx;
1124             f[j_coord_offset+DIM*3+YY] -= ty;
1125             f[j_coord_offset+DIM*3+ZZ] -= tz;
1126
1127             /**************************
1128              * CALCULATE INTERACTIONS *
1129              **************************/
1130
1131             r31              = rsq31*rinv31;
1132
1133             /* EWALD ELECTROSTATICS */
1134
1135             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136             ewrt             = r31*ewtabscale;
1137             ewitab           = ewrt;
1138             eweps            = ewrt-ewitab;
1139             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1140             felec            = qq31*rinv31*(rinvsq31-felec);
1141
1142             fscal            = felec;
1143
1144             /* Calculate temporary vectorial force */
1145             tx               = fscal*dx31;
1146             ty               = fscal*dy31;
1147             tz               = fscal*dz31;
1148
1149             /* Update vectorial force */
1150             fix3            += tx;
1151             fiy3            += ty;
1152             fiz3            += tz;
1153             f[j_coord_offset+DIM*1+XX] -= tx;
1154             f[j_coord_offset+DIM*1+YY] -= ty;
1155             f[j_coord_offset+DIM*1+ZZ] -= tz;
1156
1157             /**************************
1158              * CALCULATE INTERACTIONS *
1159              **************************/
1160
1161             r32              = rsq32*rinv32;
1162
1163             /* EWALD ELECTROSTATICS */
1164
1165             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1166             ewrt             = r32*ewtabscale;
1167             ewitab           = ewrt;
1168             eweps            = ewrt-ewitab;
1169             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1170             felec            = qq32*rinv32*(rinvsq32-felec);
1171
1172             fscal            = felec;
1173
1174             /* Calculate temporary vectorial force */
1175             tx               = fscal*dx32;
1176             ty               = fscal*dy32;
1177             tz               = fscal*dz32;
1178
1179             /* Update vectorial force */
1180             fix3            += tx;
1181             fiy3            += ty;
1182             fiz3            += tz;
1183             f[j_coord_offset+DIM*2+XX] -= tx;
1184             f[j_coord_offset+DIM*2+YY] -= ty;
1185             f[j_coord_offset+DIM*2+ZZ] -= tz;
1186
1187             /**************************
1188              * CALCULATE INTERACTIONS *
1189              **************************/
1190
1191             r33              = rsq33*rinv33;
1192
1193             /* EWALD ELECTROSTATICS */
1194
1195             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1196             ewrt             = r33*ewtabscale;
1197             ewitab           = ewrt;
1198             eweps            = ewrt-ewitab;
1199             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1200             felec            = qq33*rinv33*(rinvsq33-felec);
1201
1202             fscal            = felec;
1203
1204             /* Calculate temporary vectorial force */
1205             tx               = fscal*dx33;
1206             ty               = fscal*dy33;
1207             tz               = fscal*dz33;
1208
1209             /* Update vectorial force */
1210             fix3            += tx;
1211             fiy3            += ty;
1212             fiz3            += tz;
1213             f[j_coord_offset+DIM*3+XX] -= tx;
1214             f[j_coord_offset+DIM*3+YY] -= ty;
1215             f[j_coord_offset+DIM*3+ZZ] -= tz;
1216
1217             /* Inner loop uses 324 flops */
1218         }
1219         /* End of innermost loop */
1220
1221         tx = ty = tz = 0;
1222         f[i_coord_offset+DIM*0+XX] += fix0;
1223         f[i_coord_offset+DIM*0+YY] += fiy0;
1224         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1225         tx                         += fix0;
1226         ty                         += fiy0;
1227         tz                         += fiz0;
1228         f[i_coord_offset+DIM*1+XX] += fix1;
1229         f[i_coord_offset+DIM*1+YY] += fiy1;
1230         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1231         tx                         += fix1;
1232         ty                         += fiy1;
1233         tz                         += fiz1;
1234         f[i_coord_offset+DIM*2+XX] += fix2;
1235         f[i_coord_offset+DIM*2+YY] += fiy2;
1236         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1237         tx                         += fix2;
1238         ty                         += fiy2;
1239         tz                         += fiz2;
1240         f[i_coord_offset+DIM*3+XX] += fix3;
1241         f[i_coord_offset+DIM*3+YY] += fiy3;
1242         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1243         tx                         += fix3;
1244         ty                         += fiy3;
1245         tz                         += fiz3;
1246         fshift[i_shift_offset+XX]  += tx;
1247         fshift[i_shift_offset+YY]  += ty;
1248         fshift[i_shift_offset+ZZ]  += tz;
1249
1250         /* Increment number of inner iterations */
1251         inneriter                  += j_index_end - j_index_start;
1252
1253         /* Outer loop uses 39 flops */
1254     }
1255
1256     /* Increment number of outer iterations */
1257     outeriter        += nri;
1258
1259     /* Update outer/inner flops */
1260
1261     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*324);
1262 }