src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJEw_GeomW3W3_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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  34  */
  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_VdwLJEw_GeomW3W3_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            LJEwald
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEw_VdwLJEw_GeomW3W3_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              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     int              vdwjidx1;
  79     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2;
  81     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  84     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  85     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  86     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  87     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  88     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  89     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  90     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     real             c6grid_00;
  98     real             c6grid_01;
  99     real             c6grid_02;
 100     real             c6grid_10;
 101     real             c6grid_11;
 102     real             c6grid_12;
 103     real             c6grid_20;
 104     real             c6grid_21;
 105     real             c6grid_22;
 106     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 107     real             *vdwgridparam;
 108     int              ewitab;
 109     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 110     real             *ewtab;
 111
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = fr->epsfac;
 124     charge           = mdatoms->chargeA;
 125     nvdwtype         = fr->ntype;
 126     vdwparam         = fr->nbfp;
 127     vdwtype          = mdatoms->typeA;
 128     vdwgridparam     = fr->ljpme_c6grid;
 129     ewclj            = fr->ewaldcoeff_lj;
 130     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 131     ewclj2           = ewclj*ewclj;
 132     ewclj6           = ewclj2*ewclj2*ewclj2;
 133
 134     sh_ewald         = fr->ic->sh_ewald;
 135     ewtab            = fr->ic->tabq_coul_FDV0;
 136     ewtabscale       = fr->ic->tabq_scale;
 137     ewtabhalfspace   = 0.5/ewtabscale;
 138
 139     /* Setup water-specific parameters */
 140     inr              = nlist->iinr[0];
 141     iq0              = facel*charge[inr+0];
 142     iq1              = facel*charge[inr+1];
 143     iq2              = facel*charge[inr+2];
 144     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 145
 146     jq0              = charge[inr+0];
 147     jq1              = charge[inr+1];
 148     jq2              = charge[inr+2];
 149     vdwjidx0         = 2*vdwtype[inr+0];
 150     qq00             = iq0*jq0;
 151     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 152     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 153     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 154     qq01             = iq0*jq1;
 155     qq02             = iq0*jq2;
 156     qq10             = iq1*jq0;
 157     qq11             = iq1*jq1;
 158     qq12             = iq1*jq2;
 159     qq20             = iq2*jq0;
 160     qq21             = iq2*jq1;
 161     qq22             = iq2*jq2;
 162
 163     outeriter        = 0;
 164     inneriter        = 0;
 165
 166     /* Start outer loop over neighborlists */
 167     for(iidx=0; iidx<nri; iidx++)
 168     {
 169         /* Load shift vector for this list */
 170         i_shift_offset   = DIM*shiftidx[iidx];
 171         shX              = shiftvec[i_shift_offset+XX];
 172         shY              = shiftvec[i_shift_offset+YY];
 173         shZ              = shiftvec[i_shift_offset+ZZ];
 174
 175         /* Load limits for loop over neighbors */
 176         j_index_start    = jindex[iidx];
 177         j_index_end      = jindex[iidx+1];
 178
 179         /* Get outer coordinate index */
 180         inr              = iinr[iidx];
 181         i_coord_offset   = DIM*inr;
 182
 183         /* Load i particle coords and add shift vector */
 184         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 185         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 186         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 187         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 188         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 189         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 190         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 191         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 192         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 193
 194         fix0             = 0.0;
 195         fiy0             = 0.0;
 196         fiz0             = 0.0;
 197         fix1             = 0.0;
 198         fiy1             = 0.0;
 199         fiz1             = 0.0;
 200         fix2             = 0.0;
 201         fiy2             = 0.0;
 202         fiz2             = 0.0;
 203
 204         /* Reset potential sums */
 205         velecsum         = 0.0;
 206         vvdwsum          = 0.0;
 207
 208         /* Start inner kernel loop */
 209         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 210         {
 211             /* Get j neighbor index, and coordinate index */
 212             jnr              = jjnr[jidx];
 213             j_coord_offset   = DIM*jnr;
 214
 215             /* load j atom coordinates */
 216             jx0              = x[j_coord_offset+DIM*0+XX];
 217             jy0              = x[j_coord_offset+DIM*0+YY];
 218             jz0              = x[j_coord_offset+DIM*0+ZZ];
 219             jx1              = x[j_coord_offset+DIM*1+XX];
 220             jy1              = x[j_coord_offset+DIM*1+YY];
 221             jz1              = x[j_coord_offset+DIM*1+ZZ];
 222             jx2              = x[j_coord_offset+DIM*2+XX];
 223             jy2              = x[j_coord_offset+DIM*2+YY];
 224             jz2              = x[j_coord_offset+DIM*2+ZZ];
 225
 226             /* Calculate displacement vector */
 227             dx00             = ix0 - jx0;
 228             dy00             = iy0 - jy0;
 229             dz00             = iz0 - jz0;
 230             dx01             = ix0 - jx1;
 231             dy01             = iy0 - jy1;
 232             dz01             = iz0 - jz1;
 233             dx02             = ix0 - jx2;
 234             dy02             = iy0 - jy2;
 235             dz02             = iz0 - jz2;
 236             dx10             = ix1 - jx0;
 237             dy10             = iy1 - jy0;
 238             dz10             = iz1 - jz0;
 239             dx11             = ix1 - jx1;
 240             dy11             = iy1 - jy1;
 241             dz11             = iz1 - jz1;
 242             dx12             = ix1 - jx2;
 243             dy12             = iy1 - jy2;
 244             dz12             = iz1 - jz2;
 245             dx20             = ix2 - jx0;
 246             dy20             = iy2 - jy0;
 247             dz20             = iz2 - jz0;
 248             dx21             = ix2 - jx1;
 249             dy21             = iy2 - jy1;
 250             dz21             = iz2 - jz1;
 251             dx22             = ix2 - jx2;
 252             dy22             = iy2 - jy2;
 253             dz22             = iz2 - jz2;
 254
 255             /* Calculate squared distance and things based on it */
 256             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 257             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 258             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 259             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 260             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 261             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 262             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 263             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 264             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 265
 266             rinv00           = gmx_invsqrt(rsq00);
 267             rinv01           = gmx_invsqrt(rsq01);
 268             rinv02           = gmx_invsqrt(rsq02);
 269             rinv10           = gmx_invsqrt(rsq10);
 270             rinv11           = gmx_invsqrt(rsq11);
 271             rinv12           = gmx_invsqrt(rsq12);
 272             rinv20           = gmx_invsqrt(rsq20);
 273             rinv21           = gmx_invsqrt(rsq21);
 274             rinv22           = gmx_invsqrt(rsq22);
 275
 276             rinvsq00         = rinv00*rinv00;
 277             rinvsq01         = rinv01*rinv01;
 278             rinvsq02         = rinv02*rinv02;
 279             rinvsq10         = rinv10*rinv10;
 280             rinvsq11         = rinv11*rinv11;
 281             rinvsq12         = rinv12*rinv12;
 282             rinvsq20         = rinv20*rinv20;
 283             rinvsq21         = rinv21*rinv21;
 284             rinvsq22         = rinv22*rinv22;
 285
 286             /**************************
 287              * CALCULATE INTERACTIONS *
 288              **************************/
 289
 290             r00              = rsq00*rinv00;
 291
 292             /* EWALD ELECTROSTATICS */
 293
 294             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 295             ewrt             = r00*ewtabscale;
 296             ewitab           = ewrt;
 297             eweps            = ewrt-ewitab;
 298             ewitab           = 4*ewitab;
 299             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 300             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 301             felec            = qq00*rinv00*(rinvsq00-felec);
 302
 303             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 304             ewcljrsq         = ewclj2*rsq00;
 305             exponent         = exp(-ewcljrsq);
 306             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 307             vvdw6            = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
 308             vvdw12           = c12_00*rinvsix*rinvsix;
 309             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 310             fvdw             = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 311
 312             /* Update potential sums from outer loop */
 313             velecsum        += velec;
 314             vvdwsum         += vvdw;
 315
 316             fscal            = felec+fvdw;
 317
 318             /* Calculate temporary vectorial force */
 319             tx               = fscal*dx00;
 320             ty               = fscal*dy00;
 321             tz               = fscal*dz00;
 322
 323             /* Update vectorial force */
 324             fix0            += tx;
 325             fiy0            += ty;
 326             fiz0            += tz;
 327             f[j_coord_offset+DIM*0+XX] -= tx;
 328             f[j_coord_offset+DIM*0+YY] -= ty;
 329             f[j_coord_offset+DIM*0+ZZ] -= tz;
 330
 331             /**************************
 332              * CALCULATE INTERACTIONS *
 333              **************************/
 334
 335             r01              = rsq01*rinv01;
 336
 337             /* EWALD ELECTROSTATICS */
 338
 339             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 340             ewrt             = r01*ewtabscale;
 341             ewitab           = ewrt;
 342             eweps            = ewrt-ewitab;
 343             ewitab           = 4*ewitab;
 344             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 345             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 346             felec            = qq01*rinv01*(rinvsq01-felec);
 347
 348             /* Update potential sums from outer loop */
 349             velecsum        += velec;
 350
 351             fscal            = felec;
 352
 353             /* Calculate temporary vectorial force */
 354             tx               = fscal*dx01;
 355             ty               = fscal*dy01;
 356             tz               = fscal*dz01;
 357
 358             /* Update vectorial force */
 359             fix0            += tx;
 360             fiy0            += ty;
 361             fiz0            += tz;
 362             f[j_coord_offset+DIM*1+XX] -= tx;
 363             f[j_coord_offset+DIM*1+YY] -= ty;
 364             f[j_coord_offset+DIM*1+ZZ] -= tz;
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             r02              = rsq02*rinv02;
 371
 372             /* EWALD ELECTROSTATICS */
 373
 374             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 375             ewrt             = r02*ewtabscale;
 376             ewitab           = ewrt;
 377             eweps            = ewrt-ewitab;
 378             ewitab           = 4*ewitab;
 379             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 380             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 381             felec            = qq02*rinv02*(rinvsq02-felec);
 382
 383             /* Update potential sums from outer loop */
 384             velecsum        += velec;
 385
 386             fscal            = felec;
 387
 388             /* Calculate temporary vectorial force */
 389             tx               = fscal*dx02;
 390             ty               = fscal*dy02;
 391             tz               = fscal*dz02;
 392
 393             /* Update vectorial force */
 394             fix0            += tx;
 395             fiy0            += ty;
 396             fiz0            += tz;
 397             f[j_coord_offset+DIM*2+XX] -= tx;
 398             f[j_coord_offset+DIM*2+YY] -= ty;
 399             f[j_coord_offset+DIM*2+ZZ] -= tz;
 400
 401             /**************************
 402              * CALCULATE INTERACTIONS *
 403              **************************/
 404
 405             r10              = rsq10*rinv10;
 406
 407             /* EWALD ELECTROSTATICS */
 408
 409             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 410             ewrt             = r10*ewtabscale;
 411             ewitab           = ewrt;
 412             eweps            = ewrt-ewitab;
 413             ewitab           = 4*ewitab;
 414             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 415             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 416             felec            = qq10*rinv10*(rinvsq10-felec);
 417
 418             /* Update potential sums from outer loop */
 419             velecsum        += velec;
 420
 421             fscal            = felec;
 422
 423             /* Calculate temporary vectorial force */
 424             tx               = fscal*dx10;
 425             ty               = fscal*dy10;
 426             tz               = fscal*dz10;
 427
 428             /* Update vectorial force */
 429             fix1            += tx;
 430             fiy1            += ty;
 431             fiz1            += tz;
 432             f[j_coord_offset+DIM*0+XX] -= tx;
 433             f[j_coord_offset+DIM*0+YY] -= ty;
 434             f[j_coord_offset+DIM*0+ZZ] -= tz;
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             r11              = rsq11*rinv11;
 441
 442             /* EWALD ELECTROSTATICS */
 443
 444             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 445             ewrt             = r11*ewtabscale;
 446             ewitab           = ewrt;
 447             eweps            = ewrt-ewitab;
 448             ewitab           = 4*ewitab;
 449             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 450             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 451             felec            = qq11*rinv11*(rinvsq11-felec);
 452
 453             /* Update potential sums from outer loop */
 454             velecsum        += velec;
 455
 456             fscal            = felec;
 457
 458             /* Calculate temporary vectorial force */
 459             tx               = fscal*dx11;
 460             ty               = fscal*dy11;
 461             tz               = fscal*dz11;
 462
 463             /* Update vectorial force */
 464             fix1            += tx;
 465             fiy1            += ty;
 466             fiz1            += tz;
 467             f[j_coord_offset+DIM*1+XX] -= tx;
 468             f[j_coord_offset+DIM*1+YY] -= ty;
 469             f[j_coord_offset+DIM*1+ZZ] -= tz;
 470
 471             /**************************
 472              * CALCULATE INTERACTIONS *
 473              **************************/
 474
 475             r12              = rsq12*rinv12;
 476
 477             /* EWALD ELECTROSTATICS */
 478
 479             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 480             ewrt             = r12*ewtabscale;
 481             ewitab           = ewrt;
 482             eweps            = ewrt-ewitab;
 483             ewitab           = 4*ewitab;
 484             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 485             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 486             felec            = qq12*rinv12*(rinvsq12-felec);
 487
 488             /* Update potential sums from outer loop */
 489             velecsum        += velec;
 490
 491             fscal            = felec;
 492
 493             /* Calculate temporary vectorial force */
 494             tx               = fscal*dx12;
 495             ty               = fscal*dy12;
 496             tz               = fscal*dz12;
 497
 498             /* Update vectorial force */
 499             fix1            += tx;
 500             fiy1            += ty;
 501             fiz1            += tz;
 502             f[j_coord_offset+DIM*2+XX] -= tx;
 503             f[j_coord_offset+DIM*2+YY] -= ty;
 504             f[j_coord_offset+DIM*2+ZZ] -= tz;
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             r20              = rsq20*rinv20;
 511
 512             /* EWALD ELECTROSTATICS */
 513
 514             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 515             ewrt             = r20*ewtabscale;
 516             ewitab           = ewrt;
 517             eweps            = ewrt-ewitab;
 518             ewitab           = 4*ewitab;
 519             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 520             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 521             felec            = qq20*rinv20*(rinvsq20-felec);
 522
 523             /* Update potential sums from outer loop */
 524             velecsum        += velec;
 525
 526             fscal            = felec;
 527
 528             /* Calculate temporary vectorial force */
 529             tx               = fscal*dx20;
 530             ty               = fscal*dy20;
 531             tz               = fscal*dz20;
 532
 533             /* Update vectorial force */
 534             fix2            += tx;
 535             fiy2            += ty;
 536             fiz2            += tz;
 537             f[j_coord_offset+DIM*0+XX] -= tx;
 538             f[j_coord_offset+DIM*0+YY] -= ty;
 539             f[j_coord_offset+DIM*0+ZZ] -= tz;
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             r21              = rsq21*rinv21;
 546
 547             /* EWALD ELECTROSTATICS */
 548
 549             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 550             ewrt             = r21*ewtabscale;
 551             ewitab           = ewrt;
 552             eweps            = ewrt-ewitab;
 553             ewitab           = 4*ewitab;
 554             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 555             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 556             felec            = qq21*rinv21*(rinvsq21-felec);
 557
 558             /* Update potential sums from outer loop */
 559             velecsum        += velec;
 560
 561             fscal            = felec;
 562
 563             /* Calculate temporary vectorial force */
 564             tx               = fscal*dx21;
 565             ty               = fscal*dy21;
 566             tz               = fscal*dz21;
 567
 568             /* Update vectorial force */
 569             fix2            += tx;
 570             fiy2            += ty;
 571             fiz2            += tz;
 572             f[j_coord_offset+DIM*1+XX] -= tx;
 573             f[j_coord_offset+DIM*1+YY] -= ty;
 574             f[j_coord_offset+DIM*1+ZZ] -= tz;
 575
 576             /**************************
 577              * CALCULATE INTERACTIONS *
 578              **************************/
 579
 580             r22              = rsq22*rinv22;
 581
 582             /* EWALD ELECTROSTATICS */
 583
 584             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 585             ewrt             = r22*ewtabscale;
 586             ewitab           = ewrt;
 587             eweps            = ewrt-ewitab;
 588             ewitab           = 4*ewitab;
 589             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 590             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 591             felec            = qq22*rinv22*(rinvsq22-felec);
 592
 593             /* Update potential sums from outer loop */
 594             velecsum        += velec;
 595
 596             fscal            = felec;
 597
 598             /* Calculate temporary vectorial force */
 599             tx               = fscal*dx22;
 600             ty               = fscal*dy22;
 601             tz               = fscal*dz22;
 602
 603             /* Update vectorial force */
 604             fix2            += tx;
 605             fiy2            += ty;
 606             fiz2            += tz;
 607             f[j_coord_offset+DIM*2+XX] -= tx;
 608             f[j_coord_offset+DIM*2+YY] -= ty;
 609             f[j_coord_offset+DIM*2+ZZ] -= tz;
 610
 611             /* Inner loop uses 386 flops */
 612         }
 613         /* End of innermost loop */
 614
 615         tx = ty = tz = 0;
 616         f[i_coord_offset+DIM*0+XX] += fix0;
 617         f[i_coord_offset+DIM*0+YY] += fiy0;
 618         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 619         tx                         += fix0;
 620         ty                         += fiy0;
 621         tz                         += fiz0;
 622         f[i_coord_offset+DIM*1+XX] += fix1;
 623         f[i_coord_offset+DIM*1+YY] += fiy1;
 624         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 625         tx                         += fix1;
 626         ty                         += fiy1;
 627         tz                         += fiz1;
 628         f[i_coord_offset+DIM*2+XX] += fix2;
 629         f[i_coord_offset+DIM*2+YY] += fiy2;
 630         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 631         tx                         += fix2;
 632         ty                         += fiy2;
 633         tz                         += fiz2;
 634         fshift[i_shift_offset+XX]  += tx;
 635         fshift[i_shift_offset+YY]  += ty;
 636         fshift[i_shift_offset+ZZ]  += tz;
 637
 638         ggid                        = gid[iidx];
 639         /* Update potential energies */
 640         kernel_data->energygrp_elec[ggid] += velecsum;
 641         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 642
 643         /* Increment number of inner iterations */
 644         inneriter                  += j_index_end - j_index_start;
 645
 646         /* Outer loop uses 32 flops */
 647     }
 648
 649     /* Increment number of outer iterations */
 650     outeriter        += nri;
 651
 652     /* Update outer/inner flops */
 653
 654     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*386);
 655 }
 656 /*
 657  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW3W3_F_c
 658  * Electrostatics interaction: Ewald
 659  * VdW interaction:            LJEwald
 660  * Geometry:                   Water3-Water3
 661  * Calculate force/pot:        Force
 662  */
 663 void
 664 nb_kernel_ElecEw_VdwLJEw_GeomW3W3_F_c
 665                     (t_nblist                    * gmx_restrict       nlist,
 666                      rvec                        * gmx_restrict          xx,
 667                      rvec                        * gmx_restrict          ff,
 668                      t_forcerec                  * gmx_restrict          fr,
 669                      t_mdatoms                   * gmx_restrict     mdatoms,
 670                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 671                      t_nrnb                      * gmx_restrict        nrnb)
 672 {
 673     int              i_shift_offset,i_coord_offset,j_coord_offset;
 674     int              j_index_start,j_index_end;
 675     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 676     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 677     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 678     real             *shiftvec,*fshift,*x,*f;
 679     int              vdwioffset0;
 680     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 681     int              vdwioffset1;
 682     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 683     int              vdwioffset2;
 684     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 685     int              vdwjidx0;
 686     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 687     int              vdwjidx1;
 688     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 689     int              vdwjidx2;
 690     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 691     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 692     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 693     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 694     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 695     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 696     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 697     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 698     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 699     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 700     real             velec,felec,velecsum,facel,crf,krf,krf2;
 701     real             *charge;
 702     int              nvdwtype;
 703     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 704     int              *vdwtype;
 705     real             *vdwparam;
 706     real             c6grid_00;
 707     real             c6grid_01;
 708     real             c6grid_02;
 709     real             c6grid_10;
 710     real             c6grid_11;
 711     real             c6grid_12;
 712     real             c6grid_20;
 713     real             c6grid_21;
 714     real             c6grid_22;
 715     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 716     real             *vdwgridparam;
 717     int              ewitab;
 718     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 719     real             *ewtab;
 720
 721     x                = xx[0];
 722     f                = ff[0];
 723
 724     nri              = nlist->nri;
 725     iinr             = nlist->iinr;
 726     jindex           = nlist->jindex;
 727     jjnr             = nlist->jjnr;
 728     shiftidx         = nlist->shift;
 729     gid              = nlist->gid;
 730     shiftvec         = fr->shift_vec[0];
 731     fshift           = fr->fshift[0];
 732     facel            = fr->epsfac;
 733     charge           = mdatoms->chargeA;
 734     nvdwtype         = fr->ntype;
 735     vdwparam         = fr->nbfp;
 736     vdwtype          = mdatoms->typeA;
 737     vdwgridparam     = fr->ljpme_c6grid;
 738     ewclj            = fr->ewaldcoeff_lj;
 739     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 740     ewclj2           = ewclj*ewclj;
 741     ewclj6           = ewclj2*ewclj2*ewclj2;
 742
 743     sh_ewald         = fr->ic->sh_ewald;
 744     ewtab            = fr->ic->tabq_coul_F;
 745     ewtabscale       = fr->ic->tabq_scale;
 746     ewtabhalfspace   = 0.5/ewtabscale;
 747
 748     /* Setup water-specific parameters */
 749     inr              = nlist->iinr[0];
 750     iq0              = facel*charge[inr+0];
 751     iq1              = facel*charge[inr+1];
 752     iq2              = facel*charge[inr+2];
 753     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 754
 755     jq0              = charge[inr+0];
 756     jq1              = charge[inr+1];
 757     jq2              = charge[inr+2];
 758     vdwjidx0         = 2*vdwtype[inr+0];
 759     qq00             = iq0*jq0;
 760     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 761     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 762     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 763     qq01             = iq0*jq1;
 764     qq02             = iq0*jq2;
 765     qq10             = iq1*jq0;
 766     qq11             = iq1*jq1;
 767     qq12             = iq1*jq2;
 768     qq20             = iq2*jq0;
 769     qq21             = iq2*jq1;
 770     qq22             = iq2*jq2;
 771
 772     outeriter        = 0;
 773     inneriter        = 0;
 774
 775     /* Start outer loop over neighborlists */
 776     for(iidx=0; iidx<nri; iidx++)
 777     {
 778         /* Load shift vector for this list */
 779         i_shift_offset   = DIM*shiftidx[iidx];
 780         shX              = shiftvec[i_shift_offset+XX];
 781         shY              = shiftvec[i_shift_offset+YY];
 782         shZ              = shiftvec[i_shift_offset+ZZ];
 783
 784         /* Load limits for loop over neighbors */
 785         j_index_start    = jindex[iidx];
 786         j_index_end      = jindex[iidx+1];
 787
 788         /* Get outer coordinate index */
 789         inr              = iinr[iidx];
 790         i_coord_offset   = DIM*inr;
 791
 792         /* Load i particle coords and add shift vector */
 793         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 794         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 795         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 796         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 797         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 798         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 799         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 800         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 801         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 802
 803         fix0             = 0.0;
 804         fiy0             = 0.0;
 805         fiz0             = 0.0;
 806         fix1             = 0.0;
 807         fiy1             = 0.0;
 808         fiz1             = 0.0;
 809         fix2             = 0.0;
 810         fiy2             = 0.0;
 811         fiz2             = 0.0;
 812
 813         /* Start inner kernel loop */
 814         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 815         {
 816             /* Get j neighbor index, and coordinate index */
 817             jnr              = jjnr[jidx];
 818             j_coord_offset   = DIM*jnr;
 819
 820             /* load j atom coordinates */
 821             jx0              = x[j_coord_offset+DIM*0+XX];
 822             jy0              = x[j_coord_offset+DIM*0+YY];
 823             jz0              = x[j_coord_offset+DIM*0+ZZ];
 824             jx1              = x[j_coord_offset+DIM*1+XX];
 825             jy1              = x[j_coord_offset+DIM*1+YY];
 826             jz1              = x[j_coord_offset+DIM*1+ZZ];
 827             jx2              = x[j_coord_offset+DIM*2+XX];
 828             jy2              = x[j_coord_offset+DIM*2+YY];
 829             jz2              = x[j_coord_offset+DIM*2+ZZ];
 830
 831             /* Calculate displacement vector */
 832             dx00             = ix0 - jx0;
 833             dy00             = iy0 - jy0;
 834             dz00             = iz0 - jz0;
 835             dx01             = ix0 - jx1;
 836             dy01             = iy0 - jy1;
 837             dz01             = iz0 - jz1;
 838             dx02             = ix0 - jx2;
 839             dy02             = iy0 - jy2;
 840             dz02             = iz0 - jz2;
 841             dx10             = ix1 - jx0;
 842             dy10             = iy1 - jy0;
 843             dz10             = iz1 - jz0;
 844             dx11             = ix1 - jx1;
 845             dy11             = iy1 - jy1;
 846             dz11             = iz1 - jz1;
 847             dx12             = ix1 - jx2;
 848             dy12             = iy1 - jy2;
 849             dz12             = iz1 - jz2;
 850             dx20             = ix2 - jx0;
 851             dy20             = iy2 - jy0;
 852             dz20             = iz2 - jz0;
 853             dx21             = ix2 - jx1;
 854             dy21             = iy2 - jy1;
 855             dz21             = iz2 - jz1;
 856             dx22             = ix2 - jx2;
 857             dy22             = iy2 - jy2;
 858             dz22             = iz2 - jz2;
 859
 860             /* Calculate squared distance and things based on it */
 861             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 862             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 863             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 864             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 865             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 866             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 867             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 868             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 869             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 870
 871             rinv00           = gmx_invsqrt(rsq00);
 872             rinv01           = gmx_invsqrt(rsq01);
 873             rinv02           = gmx_invsqrt(rsq02);
 874             rinv10           = gmx_invsqrt(rsq10);
 875             rinv11           = gmx_invsqrt(rsq11);
 876             rinv12           = gmx_invsqrt(rsq12);
 877             rinv20           = gmx_invsqrt(rsq20);
 878             rinv21           = gmx_invsqrt(rsq21);
 879             rinv22           = gmx_invsqrt(rsq22);
 880
 881             rinvsq00         = rinv00*rinv00;
 882             rinvsq01         = rinv01*rinv01;
 883             rinvsq02         = rinv02*rinv02;
 884             rinvsq10         = rinv10*rinv10;
 885             rinvsq11         = rinv11*rinv11;
 886             rinvsq12         = rinv12*rinv12;
 887             rinvsq20         = rinv20*rinv20;
 888             rinvsq21         = rinv21*rinv21;
 889             rinvsq22         = rinv22*rinv22;
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             r00              = rsq00*rinv00;
 896
 897             /* EWALD ELECTROSTATICS */
 898
 899             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 900             ewrt             = r00*ewtabscale;
 901             ewitab           = ewrt;
 902             eweps            = ewrt-ewitab;
 903             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 904             felec            = qq00*rinv00*(rinvsq00-felec);
 905
 906             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 907             ewcljrsq         = ewclj2*rsq00;
 908             exponent         = exp(-ewcljrsq);
 909             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 910             fvdw             = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 911
 912             fscal            = felec+fvdw;
 913
 914             /* Calculate temporary vectorial force */
 915             tx               = fscal*dx00;
 916             ty               = fscal*dy00;
 917             tz               = fscal*dz00;
 918
 919             /* Update vectorial force */
 920             fix0            += tx;
 921             fiy0            += ty;
 922             fiz0            += tz;
 923             f[j_coord_offset+DIM*0+XX] -= tx;
 924             f[j_coord_offset+DIM*0+YY] -= ty;
 925             f[j_coord_offset+DIM*0+ZZ] -= tz;
 926
 927             /**************************
 928              * CALCULATE INTERACTIONS *
 929              **************************/
 930
 931             r01              = rsq01*rinv01;
 932
 933             /* EWALD ELECTROSTATICS */
 934
 935             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 936             ewrt             = r01*ewtabscale;
 937             ewitab           = ewrt;
 938             eweps            = ewrt-ewitab;
 939             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 940             felec            = qq01*rinv01*(rinvsq01-felec);
 941
 942             fscal            = felec;
 943
 944             /* Calculate temporary vectorial force */
 945             tx               = fscal*dx01;
 946             ty               = fscal*dy01;
 947             tz               = fscal*dz01;
 948
 949             /* Update vectorial force */
 950             fix0            += tx;
 951             fiy0            += ty;
 952             fiz0            += tz;
 953             f[j_coord_offset+DIM*1+XX] -= tx;
 954             f[j_coord_offset+DIM*1+YY] -= ty;
 955             f[j_coord_offset+DIM*1+ZZ] -= tz;
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             r02              = rsq02*rinv02;
 962
 963             /* EWALD ELECTROSTATICS */
 964
 965             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 966             ewrt             = r02*ewtabscale;
 967             ewitab           = ewrt;
 968             eweps            = ewrt-ewitab;
 969             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 970             felec            = qq02*rinv02*(rinvsq02-felec);
 971
 972             fscal            = felec;
 973
 974             /* Calculate temporary vectorial force */
 975             tx               = fscal*dx02;
 976             ty               = fscal*dy02;
 977             tz               = fscal*dz02;
 978
 979             /* Update vectorial force */
 980             fix0            += tx;
 981             fiy0            += ty;
 982             fiz0            += tz;
 983             f[j_coord_offset+DIM*2+XX] -= tx;
 984             f[j_coord_offset+DIM*2+YY] -= ty;
 985             f[j_coord_offset+DIM*2+ZZ] -= tz;
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             r10              = rsq10*rinv10;
 992
 993             /* EWALD ELECTROSTATICS */
 994
 995             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 996             ewrt             = r10*ewtabscale;
 997             ewitab           = ewrt;
 998             eweps            = ewrt-ewitab;
 999             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1000             felec            = qq10*rinv10*(rinvsq10-felec);
1001
1002             fscal            = felec;
1003
1004             /* Calculate temporary vectorial force */
1005             tx               = fscal*dx10;
1006             ty               = fscal*dy10;
1007             tz               = fscal*dz10;
1008
1009             /* Update vectorial force */
1010             fix1            += tx;
1011             fiy1            += ty;
1012             fiz1            += tz;
1013             f[j_coord_offset+DIM*0+XX] -= tx;
1014             f[j_coord_offset+DIM*0+YY] -= ty;
1015             f[j_coord_offset+DIM*0+ZZ] -= tz;
1016
1017             /**************************
1018              * CALCULATE INTERACTIONS *
1019              **************************/
1020
1021             r11              = rsq11*rinv11;
1022
1023             /* EWALD ELECTROSTATICS */
1024
1025             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1026             ewrt             = r11*ewtabscale;
1027             ewitab           = ewrt;
1028             eweps            = ewrt-ewitab;
1029             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1030             felec            = qq11*rinv11*(rinvsq11-felec);
1031
1032             fscal            = felec;
1033
1034             /* Calculate temporary vectorial force */
1035             tx               = fscal*dx11;
1036             ty               = fscal*dy11;
1037             tz               = fscal*dz11;
1038
1039             /* Update vectorial force */
1040             fix1            += tx;
1041             fiy1            += ty;
1042             fiz1            += tz;
1043             f[j_coord_offset+DIM*1+XX] -= tx;
1044             f[j_coord_offset+DIM*1+YY] -= ty;
1045             f[j_coord_offset+DIM*1+ZZ] -= tz;
1046
1047             /**************************
1048              * CALCULATE INTERACTIONS *
1049              **************************/
1050
1051             r12              = rsq12*rinv12;
1052
1053             /* EWALD ELECTROSTATICS */
1054
1055             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1056             ewrt             = r12*ewtabscale;
1057             ewitab           = ewrt;
1058             eweps            = ewrt-ewitab;
1059             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1060             felec            = qq12*rinv12*(rinvsq12-felec);
1061
1062             fscal            = felec;
1063
1064             /* Calculate temporary vectorial force */
1065             tx               = fscal*dx12;
1066             ty               = fscal*dy12;
1067             tz               = fscal*dz12;
1068
1069             /* Update vectorial force */
1070             fix1            += tx;
1071             fiy1            += ty;
1072             fiz1            += tz;
1073             f[j_coord_offset+DIM*2+XX] -= tx;
1074             f[j_coord_offset+DIM*2+YY] -= ty;
1075             f[j_coord_offset+DIM*2+ZZ] -= tz;
1076
1077             /**************************
1078              * CALCULATE INTERACTIONS *
1079              **************************/
1080
1081             r20              = rsq20*rinv20;
1082
1083             /* EWALD ELECTROSTATICS */
1084
1085             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1086             ewrt             = r20*ewtabscale;
1087             ewitab           = ewrt;
1088             eweps            = ewrt-ewitab;
1089             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1090             felec            = qq20*rinv20*(rinvsq20-felec);
1091
1092             fscal            = felec;
1093
1094             /* Calculate temporary vectorial force */
1095             tx               = fscal*dx20;
1096             ty               = fscal*dy20;
1097             tz               = fscal*dz20;
1098
1099             /* Update vectorial force */
1100             fix2            += tx;
1101             fiy2            += ty;
1102             fiz2            += tz;
1103             f[j_coord_offset+DIM*0+XX] -= tx;
1104             f[j_coord_offset+DIM*0+YY] -= ty;
1105             f[j_coord_offset+DIM*0+ZZ] -= tz;
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             r21              = rsq21*rinv21;
1112
1113             /* EWALD ELECTROSTATICS */
1114
1115             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1116             ewrt             = r21*ewtabscale;
1117             ewitab           = ewrt;
1118             eweps            = ewrt-ewitab;
1119             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1120             felec            = qq21*rinv21*(rinvsq21-felec);
1121
1122             fscal            = felec;
1123
1124             /* Calculate temporary vectorial force */
1125             tx               = fscal*dx21;
1126             ty               = fscal*dy21;
1127             tz               = fscal*dz21;
1128
1129             /* Update vectorial force */
1130             fix2            += tx;
1131             fiy2            += ty;
1132             fiz2            += tz;
1133             f[j_coord_offset+DIM*1+XX] -= tx;
1134             f[j_coord_offset+DIM*1+YY] -= ty;
1135             f[j_coord_offset+DIM*1+ZZ] -= tz;
1136
1137             /**************************
1138              * CALCULATE INTERACTIONS *
1139              **************************/
1140
1141             r22              = rsq22*rinv22;
1142
1143             /* EWALD ELECTROSTATICS */
1144
1145             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1146             ewrt             = r22*ewtabscale;
1147             ewitab           = ewrt;
1148             eweps            = ewrt-ewitab;
1149             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1150             felec            = qq22*rinv22*(rinvsq22-felec);
1151
1152             fscal            = felec;
1153
1154             /* Calculate temporary vectorial force */
1155             tx               = fscal*dx22;
1156             ty               = fscal*dy22;
1157             tz               = fscal*dz22;
1158
1159             /* Update vectorial force */
1160             fix2            += tx;
1161             fiy2            += ty;
1162             fiz2            += tz;
1163             f[j_coord_offset+DIM*2+XX] -= tx;
1164             f[j_coord_offset+DIM*2+YY] -= ty;
1165             f[j_coord_offset+DIM*2+ZZ] -= tz;
1166
1167             /* Inner loop uses 318 flops */
1168         }
1169         /* End of innermost loop */
1170
1171         tx = ty = tz = 0;
1172         f[i_coord_offset+DIM*0+XX] += fix0;
1173         f[i_coord_offset+DIM*0+YY] += fiy0;
1174         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1175         tx                         += fix0;
1176         ty                         += fiy0;
1177         tz                         += fiz0;
1178         f[i_coord_offset+DIM*1+XX] += fix1;
1179         f[i_coord_offset+DIM*1+YY] += fiy1;
1180         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1181         tx                         += fix1;
1182         ty                         += fiy1;
1183         tz                         += fiz1;
1184         f[i_coord_offset+DIM*2+XX] += fix2;
1185         f[i_coord_offset+DIM*2+YY] += fiy2;
1186         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1187         tx                         += fix2;
1188         ty                         += fiy2;
1189         tz                         += fiz2;
1190         fshift[i_shift_offset+XX]  += tx;
1191         fshift[i_shift_offset+YY]  += ty;
1192         fshift[i_shift_offset+ZZ]  += tz;
1193
1194         /* Increment number of inner iterations */
1195         inneriter                  += j_index_end - j_index_start;
1196
1197         /* Outer loop uses 30 flops */
1198     }
1199
1200     /* Increment number of outer iterations */
1201     outeriter        += nri;
1202
1203     /* Update outer/inner flops */
1204
1205     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*318);
1206 }