src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJ_GeomW3W3_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3W3_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_VdwLJ_GeomW3W3_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     int              vdwjidx1;
  65     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  66     int              vdwjidx2;
  67     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  68     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  69     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  70     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  71     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  72     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  73     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  74     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  75     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  76     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     int              ewitab;
  84     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  85     real             *ewtab;
  86
  87     x                = xx[0];
  88     f                = ff[0];
  89
  90     nri              = nlist->nri;
  91     iinr             = nlist->iinr;
  92     jindex           = nlist->jindex;
  93     jjnr             = nlist->jjnr;
  94     shiftidx         = nlist->shift;
  95     gid              = nlist->gid;
  96     shiftvec         = fr->shift_vec[0];
  97     fshift           = fr->fshift[0];
  98     facel            = fr->epsfac;
  99     charge           = mdatoms->chargeA;
 100     nvdwtype         = fr->ntype;
 101     vdwparam         = fr->nbfp;
 102     vdwtype          = mdatoms->typeA;
 103
 104     sh_ewald         = fr->ic->sh_ewald;
 105     ewtab            = fr->ic->tabq_coul_FDV0;
 106     ewtabscale       = fr->ic->tabq_scale;
 107     ewtabhalfspace   = 0.5/ewtabscale;
 108
 109     /* Setup water-specific parameters */
 110     inr              = nlist->iinr[0];
 111     iq0              = facel*charge[inr+0];
 112     iq1              = facel*charge[inr+1];
 113     iq2              = facel*charge[inr+2];
 114     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 115
 116     jq0              = charge[inr+0];
 117     jq1              = charge[inr+1];
 118     jq2              = charge[inr+2];
 119     vdwjidx0         = 2*vdwtype[inr+0];
 120     qq00             = iq0*jq0;
 121     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 122     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 123     qq01             = iq0*jq1;
 124     qq02             = iq0*jq2;
 125     qq10             = iq1*jq0;
 126     qq11             = iq1*jq1;
 127     qq12             = iq1*jq2;
 128     qq20             = iq2*jq0;
 129     qq21             = iq2*jq1;
 130     qq22             = iq2*jq2;
 131
 132     outeriter        = 0;
 133     inneriter        = 0;
 134
 135     /* Start outer loop over neighborlists */
 136     for(iidx=0; iidx<nri; iidx++)
 137     {
 138         /* Load shift vector for this list */
 139         i_shift_offset   = DIM*shiftidx[iidx];
 140         shX              = shiftvec[i_shift_offset+XX];
 141         shY              = shiftvec[i_shift_offset+YY];
 142         shZ              = shiftvec[i_shift_offset+ZZ];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 154         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 155         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 156         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 157         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 158         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 159         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 160         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 161         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 162
 163         fix0             = 0.0;
 164         fiy0             = 0.0;
 165         fiz0             = 0.0;
 166         fix1             = 0.0;
 167         fiy1             = 0.0;
 168         fiz1             = 0.0;
 169         fix2             = 0.0;
 170         fiy2             = 0.0;
 171         fiz2             = 0.0;
 172
 173         /* Reset potential sums */
 174         velecsum         = 0.0;
 175         vvdwsum          = 0.0;
 176
 177         /* Start inner kernel loop */
 178         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 179         {
 180             /* Get j neighbor index, and coordinate index */
 181             jnr              = jjnr[jidx];
 182             j_coord_offset   = DIM*jnr;
 183
 184             /* load j atom coordinates */
 185             jx0              = x[j_coord_offset+DIM*0+XX];
 186             jy0              = x[j_coord_offset+DIM*0+YY];
 187             jz0              = x[j_coord_offset+DIM*0+ZZ];
 188             jx1              = x[j_coord_offset+DIM*1+XX];
 189             jy1              = x[j_coord_offset+DIM*1+YY];
 190             jz1              = x[j_coord_offset+DIM*1+ZZ];
 191             jx2              = x[j_coord_offset+DIM*2+XX];
 192             jy2              = x[j_coord_offset+DIM*2+YY];
 193             jz2              = x[j_coord_offset+DIM*2+ZZ];
 194
 195             /* Calculate displacement vector */
 196             dx00             = ix0 - jx0;
 197             dy00             = iy0 - jy0;
 198             dz00             = iz0 - jz0;
 199             dx01             = ix0 - jx1;
 200             dy01             = iy0 - jy1;
 201             dz01             = iz0 - jz1;
 202             dx02             = ix0 - jx2;
 203             dy02             = iy0 - jy2;
 204             dz02             = iz0 - jz2;
 205             dx10             = ix1 - jx0;
 206             dy10             = iy1 - jy0;
 207             dz10             = iz1 - jz0;
 208             dx11             = ix1 - jx1;
 209             dy11             = iy1 - jy1;
 210             dz11             = iz1 - jz1;
 211             dx12             = ix1 - jx2;
 212             dy12             = iy1 - jy2;
 213             dz12             = iz1 - jz2;
 214             dx20             = ix2 - jx0;
 215             dy20             = iy2 - jy0;
 216             dz20             = iz2 - jz0;
 217             dx21             = ix2 - jx1;
 218             dy21             = iy2 - jy1;
 219             dz21             = iz2 - jz1;
 220             dx22             = ix2 - jx2;
 221             dy22             = iy2 - jy2;
 222             dz22             = iz2 - jz2;
 223
 224             /* Calculate squared distance and things based on it */
 225             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 226             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 227             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 228             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 229             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 230             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 231             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 232             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 233             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 234
 235             rinv00           = gmx_invsqrt(rsq00);
 236             rinv01           = gmx_invsqrt(rsq01);
 237             rinv02           = gmx_invsqrt(rsq02);
 238             rinv10           = gmx_invsqrt(rsq10);
 239             rinv11           = gmx_invsqrt(rsq11);
 240             rinv12           = gmx_invsqrt(rsq12);
 241             rinv20           = gmx_invsqrt(rsq20);
 242             rinv21           = gmx_invsqrt(rsq21);
 243             rinv22           = gmx_invsqrt(rsq22);
 244
 245             rinvsq00         = rinv00*rinv00;
 246             rinvsq01         = rinv01*rinv01;
 247             rinvsq02         = rinv02*rinv02;
 248             rinvsq10         = rinv10*rinv10;
 249             rinvsq11         = rinv11*rinv11;
 250             rinvsq12         = rinv12*rinv12;
 251             rinvsq20         = rinv20*rinv20;
 252             rinvsq21         = rinv21*rinv21;
 253             rinvsq22         = rinv22*rinv22;
 254
 255             /**************************
 256              * CALCULATE INTERACTIONS *
 257              **************************/
 258
 259             r00              = rsq00*rinv00;
 260
 261             /* EWALD ELECTROSTATICS */
 262
 263             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 264             ewrt             = r00*ewtabscale;
 265             ewitab           = ewrt;
 266             eweps            = ewrt-ewitab;
 267             ewitab           = 4*ewitab;
 268             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 269             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 270             felec            = qq00*rinv00*(rinvsq00-felec);
 271
 272             /* LENNARD-JONES DISPERSION/REPULSION */
 273
 274             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 275             vvdw6            = c6_00*rinvsix;
 276             vvdw12           = c12_00*rinvsix*rinvsix;
 277             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 278             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 279
 280             /* Update potential sums from outer loop */
 281             velecsum        += velec;
 282             vvdwsum         += vvdw;
 283
 284             fscal            = felec+fvdw;
 285
 286             /* Calculate temporary vectorial force */
 287             tx               = fscal*dx00;
 288             ty               = fscal*dy00;
 289             tz               = fscal*dz00;
 290
 291             /* Update vectorial force */
 292             fix0            += tx;
 293             fiy0            += ty;
 294             fiz0            += tz;
 295             f[j_coord_offset+DIM*0+XX] -= tx;
 296             f[j_coord_offset+DIM*0+YY] -= ty;
 297             f[j_coord_offset+DIM*0+ZZ] -= tz;
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             r01              = rsq01*rinv01;
 304
 305             /* EWALD ELECTROSTATICS */
 306
 307             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 308             ewrt             = r01*ewtabscale;
 309             ewitab           = ewrt;
 310             eweps            = ewrt-ewitab;
 311             ewitab           = 4*ewitab;
 312             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 313             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 314             felec            = qq01*rinv01*(rinvsq01-felec);
 315
 316             /* Update potential sums from outer loop */
 317             velecsum        += velec;
 318
 319             fscal            = felec;
 320
 321             /* Calculate temporary vectorial force */
 322             tx               = fscal*dx01;
 323             ty               = fscal*dy01;
 324             tz               = fscal*dz01;
 325
 326             /* Update vectorial force */
 327             fix0            += tx;
 328             fiy0            += ty;
 329             fiz0            += tz;
 330             f[j_coord_offset+DIM*1+XX] -= tx;
 331             f[j_coord_offset+DIM*1+YY] -= ty;
 332             f[j_coord_offset+DIM*1+ZZ] -= tz;
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             r02              = rsq02*rinv02;
 339
 340             /* EWALD ELECTROSTATICS */
 341
 342             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 343             ewrt             = r02*ewtabscale;
 344             ewitab           = ewrt;
 345             eweps            = ewrt-ewitab;
 346             ewitab           = 4*ewitab;
 347             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 348             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 349             felec            = qq02*rinv02*(rinvsq02-felec);
 350
 351             /* Update potential sums from outer loop */
 352             velecsum        += velec;
 353
 354             fscal            = felec;
 355
 356             /* Calculate temporary vectorial force */
 357             tx               = fscal*dx02;
 358             ty               = fscal*dy02;
 359             tz               = fscal*dz02;
 360
 361             /* Update vectorial force */
 362             fix0            += tx;
 363             fiy0            += ty;
 364             fiz0            += tz;
 365             f[j_coord_offset+DIM*2+XX] -= tx;
 366             f[j_coord_offset+DIM*2+YY] -= ty;
 367             f[j_coord_offset+DIM*2+ZZ] -= tz;
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             r10              = rsq10*rinv10;
 374
 375             /* EWALD ELECTROSTATICS */
 376
 377             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 378             ewrt             = r10*ewtabscale;
 379             ewitab           = ewrt;
 380             eweps            = ewrt-ewitab;
 381             ewitab           = 4*ewitab;
 382             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 383             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 384             felec            = qq10*rinv10*(rinvsq10-felec);
 385
 386             /* Update potential sums from outer loop */
 387             velecsum        += velec;
 388
 389             fscal            = felec;
 390
 391             /* Calculate temporary vectorial force */
 392             tx               = fscal*dx10;
 393             ty               = fscal*dy10;
 394             tz               = fscal*dz10;
 395
 396             /* Update vectorial force */
 397             fix1            += tx;
 398             fiy1            += ty;
 399             fiz1            += tz;
 400             f[j_coord_offset+DIM*0+XX] -= tx;
 401             f[j_coord_offset+DIM*0+YY] -= ty;
 402             f[j_coord_offset+DIM*0+ZZ] -= tz;
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             r11              = rsq11*rinv11;
 409
 410             /* EWALD ELECTROSTATICS */
 411
 412             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 413             ewrt             = r11*ewtabscale;
 414             ewitab           = ewrt;
 415             eweps            = ewrt-ewitab;
 416             ewitab           = 4*ewitab;
 417             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 418             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 419             felec            = qq11*rinv11*(rinvsq11-felec);
 420
 421             /* Update potential sums from outer loop */
 422             velecsum        += velec;
 423
 424             fscal            = felec;
 425
 426             /* Calculate temporary vectorial force */
 427             tx               = fscal*dx11;
 428             ty               = fscal*dy11;
 429             tz               = fscal*dz11;
 430
 431             /* Update vectorial force */
 432             fix1            += tx;
 433             fiy1            += ty;
 434             fiz1            += tz;
 435             f[j_coord_offset+DIM*1+XX] -= tx;
 436             f[j_coord_offset+DIM*1+YY] -= ty;
 437             f[j_coord_offset+DIM*1+ZZ] -= tz;
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             r12              = rsq12*rinv12;
 444
 445             /* EWALD ELECTROSTATICS */
 446
 447             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 448             ewrt             = r12*ewtabscale;
 449             ewitab           = ewrt;
 450             eweps            = ewrt-ewitab;
 451             ewitab           = 4*ewitab;
 452             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 453             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 454             felec            = qq12*rinv12*(rinvsq12-felec);
 455
 456             /* Update potential sums from outer loop */
 457             velecsum        += velec;
 458
 459             fscal            = felec;
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = fscal*dx12;
 463             ty               = fscal*dy12;
 464             tz               = fscal*dz12;
 465
 466             /* Update vectorial force */
 467             fix1            += tx;
 468             fiy1            += ty;
 469             fiz1            += tz;
 470             f[j_coord_offset+DIM*2+XX] -= tx;
 471             f[j_coord_offset+DIM*2+YY] -= ty;
 472             f[j_coord_offset+DIM*2+ZZ] -= tz;
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             r20              = rsq20*rinv20;
 479
 480             /* EWALD ELECTROSTATICS */
 481
 482             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 483             ewrt             = r20*ewtabscale;
 484             ewitab           = ewrt;
 485             eweps            = ewrt-ewitab;
 486             ewitab           = 4*ewitab;
 487             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 488             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 489             felec            = qq20*rinv20*(rinvsq20-felec);
 490
 491             /* Update potential sums from outer loop */
 492             velecsum        += velec;
 493
 494             fscal            = felec;
 495
 496             /* Calculate temporary vectorial force */
 497             tx               = fscal*dx20;
 498             ty               = fscal*dy20;
 499             tz               = fscal*dz20;
 500
 501             /* Update vectorial force */
 502             fix2            += tx;
 503             fiy2            += ty;
 504             fiz2            += tz;
 505             f[j_coord_offset+DIM*0+XX] -= tx;
 506             f[j_coord_offset+DIM*0+YY] -= ty;
 507             f[j_coord_offset+DIM*0+ZZ] -= tz;
 508
 509             /**************************
 510              * CALCULATE INTERACTIONS *
 511              **************************/
 512
 513             r21              = rsq21*rinv21;
 514
 515             /* EWALD ELECTROSTATICS */
 516
 517             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 518             ewrt             = r21*ewtabscale;
 519             ewitab           = ewrt;
 520             eweps            = ewrt-ewitab;
 521             ewitab           = 4*ewitab;
 522             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 523             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 524             felec            = qq21*rinv21*(rinvsq21-felec);
 525
 526             /* Update potential sums from outer loop */
 527             velecsum        += velec;
 528
 529             fscal            = felec;
 530
 531             /* Calculate temporary vectorial force */
 532             tx               = fscal*dx21;
 533             ty               = fscal*dy21;
 534             tz               = fscal*dz21;
 535
 536             /* Update vectorial force */
 537             fix2            += tx;
 538             fiy2            += ty;
 539             fiz2            += tz;
 540             f[j_coord_offset+DIM*1+XX] -= tx;
 541             f[j_coord_offset+DIM*1+YY] -= ty;
 542             f[j_coord_offset+DIM*1+ZZ] -= tz;
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             r22              = rsq22*rinv22;
 549
 550             /* EWALD ELECTROSTATICS */
 551
 552             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 553             ewrt             = r22*ewtabscale;
 554             ewitab           = ewrt;
 555             eweps            = ewrt-ewitab;
 556             ewitab           = 4*ewitab;
 557             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 558             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 559             felec            = qq22*rinv22*(rinvsq22-felec);
 560
 561             /* Update potential sums from outer loop */
 562             velecsum        += velec;
 563
 564             fscal            = felec;
 565
 566             /* Calculate temporary vectorial force */
 567             tx               = fscal*dx22;
 568             ty               = fscal*dy22;
 569             tz               = fscal*dz22;
 570
 571             /* Update vectorial force */
 572             fix2            += tx;
 573             fiy2            += ty;
 574             fiz2            += tz;
 575             f[j_coord_offset+DIM*2+XX] -= tx;
 576             f[j_coord_offset+DIM*2+YY] -= ty;
 577             f[j_coord_offset+DIM*2+ZZ] -= tz;
 578
 579             /* Inner loop uses 372 flops */
 580         }
 581         /* End of innermost loop */
 582
 583         tx = ty = tz = 0;
 584         f[i_coord_offset+DIM*0+XX] += fix0;
 585         f[i_coord_offset+DIM*0+YY] += fiy0;
 586         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 587         tx                         += fix0;
 588         ty                         += fiy0;
 589         tz                         += fiz0;
 590         f[i_coord_offset+DIM*1+XX] += fix1;
 591         f[i_coord_offset+DIM*1+YY] += fiy1;
 592         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 593         tx                         += fix1;
 594         ty                         += fiy1;
 595         tz                         += fiz1;
 596         f[i_coord_offset+DIM*2+XX] += fix2;
 597         f[i_coord_offset+DIM*2+YY] += fiy2;
 598         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 599         tx                         += fix2;
 600         ty                         += fiy2;
 601         tz                         += fiz2;
 602         fshift[i_shift_offset+XX]  += tx;
 603         fshift[i_shift_offset+YY]  += ty;
 604         fshift[i_shift_offset+ZZ]  += tz;
 605
 606         ggid                        = gid[iidx];
 607         /* Update potential energies */
 608         kernel_data->energygrp_elec[ggid] += velecsum;
 609         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 610
 611         /* Increment number of inner iterations */
 612         inneriter                  += j_index_end - j_index_start;
 613
 614         /* Outer loop uses 32 flops */
 615     }
 616
 617     /* Increment number of outer iterations */
 618     outeriter        += nri;
 619
 620     /* Update outer/inner flops */
 621
 622     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*372);
 623 }
 624 /*
 625  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_c
 626  * Electrostatics interaction: Ewald
 627  * VdW interaction:            LennardJones
 628  * Geometry:                   Water3-Water3
 629  * Calculate force/pot:        Force
 630  */
 631 void
 632 nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_c
 633                     (t_nblist * gmx_restrict                nlist,
 634                      rvec * gmx_restrict                    xx,
 635                      rvec * gmx_restrict                    ff,
 636                      t_forcerec * gmx_restrict              fr,
 637                      t_mdatoms * gmx_restrict               mdatoms,
 638                      nb_kernel_data_t * gmx_restrict        kernel_data,
 639                      t_nrnb * gmx_restrict                  nrnb)
 640 {
 641     int              i_shift_offset,i_coord_offset,j_coord_offset;
 642     int              j_index_start,j_index_end;
 643     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 644     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 645     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 646     real             *shiftvec,*fshift,*x,*f;
 647     int              vdwioffset0;
 648     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 649     int              vdwioffset1;
 650     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 651     int              vdwioffset2;
 652     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 653     int              vdwjidx0;
 654     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 655     int              vdwjidx1;
 656     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 657     int              vdwjidx2;
 658     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 659     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 660     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 661     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 662     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 663     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 664     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 665     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 666     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 667     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 668     real             velec,felec,velecsum,facel,crf,krf,krf2;
 669     real             *charge;
 670     int              nvdwtype;
 671     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 672     int              *vdwtype;
 673     real             *vdwparam;
 674     int              ewitab;
 675     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 676     real             *ewtab;
 677
 678     x                = xx[0];
 679     f                = ff[0];
 680
 681     nri              = nlist->nri;
 682     iinr             = nlist->iinr;
 683     jindex           = nlist->jindex;
 684     jjnr             = nlist->jjnr;
 685     shiftidx         = nlist->shift;
 686     gid              = nlist->gid;
 687     shiftvec         = fr->shift_vec[0];
 688     fshift           = fr->fshift[0];
 689     facel            = fr->epsfac;
 690     charge           = mdatoms->chargeA;
 691     nvdwtype         = fr->ntype;
 692     vdwparam         = fr->nbfp;
 693     vdwtype          = mdatoms->typeA;
 694
 695     sh_ewald         = fr->ic->sh_ewald;
 696     ewtab            = fr->ic->tabq_coul_F;
 697     ewtabscale       = fr->ic->tabq_scale;
 698     ewtabhalfspace   = 0.5/ewtabscale;
 699
 700     /* Setup water-specific parameters */
 701     inr              = nlist->iinr[0];
 702     iq0              = facel*charge[inr+0];
 703     iq1              = facel*charge[inr+1];
 704     iq2              = facel*charge[inr+2];
 705     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 706
 707     jq0              = charge[inr+0];
 708     jq1              = charge[inr+1];
 709     jq2              = charge[inr+2];
 710     vdwjidx0         = 2*vdwtype[inr+0];
 711     qq00             = iq0*jq0;
 712     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 713     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 714     qq01             = iq0*jq1;
 715     qq02             = iq0*jq2;
 716     qq10             = iq1*jq0;
 717     qq11             = iq1*jq1;
 718     qq12             = iq1*jq2;
 719     qq20             = iq2*jq0;
 720     qq21             = iq2*jq1;
 721     qq22             = iq2*jq2;
 722
 723     outeriter        = 0;
 724     inneriter        = 0;
 725
 726     /* Start outer loop over neighborlists */
 727     for(iidx=0; iidx<nri; iidx++)
 728     {
 729         /* Load shift vector for this list */
 730         i_shift_offset   = DIM*shiftidx[iidx];
 731         shX              = shiftvec[i_shift_offset+XX];
 732         shY              = shiftvec[i_shift_offset+YY];
 733         shZ              = shiftvec[i_shift_offset+ZZ];
 734
 735         /* Load limits for loop over neighbors */
 736         j_index_start    = jindex[iidx];
 737         j_index_end      = jindex[iidx+1];
 738
 739         /* Get outer coordinate index */
 740         inr              = iinr[iidx];
 741         i_coord_offset   = DIM*inr;
 742
 743         /* Load i particle coords and add shift vector */
 744         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 745         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 746         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 747         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 748         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 749         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 750         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 751         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 752         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 753
 754         fix0             = 0.0;
 755         fiy0             = 0.0;
 756         fiz0             = 0.0;
 757         fix1             = 0.0;
 758         fiy1             = 0.0;
 759         fiz1             = 0.0;
 760         fix2             = 0.0;
 761         fiy2             = 0.0;
 762         fiz2             = 0.0;
 763
 764         /* Start inner kernel loop */
 765         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 766         {
 767             /* Get j neighbor index, and coordinate index */
 768             jnr              = jjnr[jidx];
 769             j_coord_offset   = DIM*jnr;
 770
 771             /* load j atom coordinates */
 772             jx0              = x[j_coord_offset+DIM*0+XX];
 773             jy0              = x[j_coord_offset+DIM*0+YY];
 774             jz0              = x[j_coord_offset+DIM*0+ZZ];
 775             jx1              = x[j_coord_offset+DIM*1+XX];
 776             jy1              = x[j_coord_offset+DIM*1+YY];
 777             jz1              = x[j_coord_offset+DIM*1+ZZ];
 778             jx2              = x[j_coord_offset+DIM*2+XX];
 779             jy2              = x[j_coord_offset+DIM*2+YY];
 780             jz2              = x[j_coord_offset+DIM*2+ZZ];
 781
 782             /* Calculate displacement vector */
 783             dx00             = ix0 - jx0;
 784             dy00             = iy0 - jy0;
 785             dz00             = iz0 - jz0;
 786             dx01             = ix0 - jx1;
 787             dy01             = iy0 - jy1;
 788             dz01             = iz0 - jz1;
 789             dx02             = ix0 - jx2;
 790             dy02             = iy0 - jy2;
 791             dz02             = iz0 - jz2;
 792             dx10             = ix1 - jx0;
 793             dy10             = iy1 - jy0;
 794             dz10             = iz1 - jz0;
 795             dx11             = ix1 - jx1;
 796             dy11             = iy1 - jy1;
 797             dz11             = iz1 - jz1;
 798             dx12             = ix1 - jx2;
 799             dy12             = iy1 - jy2;
 800             dz12             = iz1 - jz2;
 801             dx20             = ix2 - jx0;
 802             dy20             = iy2 - jy0;
 803             dz20             = iz2 - jz0;
 804             dx21             = ix2 - jx1;
 805             dy21             = iy2 - jy1;
 806             dz21             = iz2 - jz1;
 807             dx22             = ix2 - jx2;
 808             dy22             = iy2 - jy2;
 809             dz22             = iz2 - jz2;
 810
 811             /* Calculate squared distance and things based on it */
 812             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 813             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 814             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 815             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 816             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 817             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 818             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 819             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 820             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 821
 822             rinv00           = gmx_invsqrt(rsq00);
 823             rinv01           = gmx_invsqrt(rsq01);
 824             rinv02           = gmx_invsqrt(rsq02);
 825             rinv10           = gmx_invsqrt(rsq10);
 826             rinv11           = gmx_invsqrt(rsq11);
 827             rinv12           = gmx_invsqrt(rsq12);
 828             rinv20           = gmx_invsqrt(rsq20);
 829             rinv21           = gmx_invsqrt(rsq21);
 830             rinv22           = gmx_invsqrt(rsq22);
 831
 832             rinvsq00         = rinv00*rinv00;
 833             rinvsq01         = rinv01*rinv01;
 834             rinvsq02         = rinv02*rinv02;
 835             rinvsq10         = rinv10*rinv10;
 836             rinvsq11         = rinv11*rinv11;
 837             rinvsq12         = rinv12*rinv12;
 838             rinvsq20         = rinv20*rinv20;
 839             rinvsq21         = rinv21*rinv21;
 840             rinvsq22         = rinv22*rinv22;
 841
 842             /**************************
 843              * CALCULATE INTERACTIONS *
 844              **************************/
 845
 846             r00              = rsq00*rinv00;
 847
 848             /* EWALD ELECTROSTATICS */
 849
 850             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 851             ewrt             = r00*ewtabscale;
 852             ewitab           = ewrt;
 853             eweps            = ewrt-ewitab;
 854             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 855             felec            = qq00*rinv00*(rinvsq00-felec);
 856
 857             /* LENNARD-JONES DISPERSION/REPULSION */
 858
 859             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 860             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 861
 862             fscal            = felec+fvdw;
 863
 864             /* Calculate temporary vectorial force */
 865             tx               = fscal*dx00;
 866             ty               = fscal*dy00;
 867             tz               = fscal*dz00;
 868
 869             /* Update vectorial force */
 870             fix0            += tx;
 871             fiy0            += ty;
 872             fiz0            += tz;
 873             f[j_coord_offset+DIM*0+XX] -= tx;
 874             f[j_coord_offset+DIM*0+YY] -= ty;
 875             f[j_coord_offset+DIM*0+ZZ] -= tz;
 876
 877             /**************************
 878              * CALCULATE INTERACTIONS *
 879              **************************/
 880
 881             r01              = rsq01*rinv01;
 882
 883             /* EWALD ELECTROSTATICS */
 884
 885             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 886             ewrt             = r01*ewtabscale;
 887             ewitab           = ewrt;
 888             eweps            = ewrt-ewitab;
 889             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 890             felec            = qq01*rinv01*(rinvsq01-felec);
 891
 892             fscal            = felec;
 893
 894             /* Calculate temporary vectorial force */
 895             tx               = fscal*dx01;
 896             ty               = fscal*dy01;
 897             tz               = fscal*dz01;
 898
 899             /* Update vectorial force */
 900             fix0            += tx;
 901             fiy0            += ty;
 902             fiz0            += tz;
 903             f[j_coord_offset+DIM*1+XX] -= tx;
 904             f[j_coord_offset+DIM*1+YY] -= ty;
 905             f[j_coord_offset+DIM*1+ZZ] -= tz;
 906
 907             /**************************
 908              * CALCULATE INTERACTIONS *
 909              **************************/
 910
 911             r02              = rsq02*rinv02;
 912
 913             /* EWALD ELECTROSTATICS */
 914
 915             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 916             ewrt             = r02*ewtabscale;
 917             ewitab           = ewrt;
 918             eweps            = ewrt-ewitab;
 919             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 920             felec            = qq02*rinv02*(rinvsq02-felec);
 921
 922             fscal            = felec;
 923
 924             /* Calculate temporary vectorial force */
 925             tx               = fscal*dx02;
 926             ty               = fscal*dy02;
 927             tz               = fscal*dz02;
 928
 929             /* Update vectorial force */
 930             fix0            += tx;
 931             fiy0            += ty;
 932             fiz0            += tz;
 933             f[j_coord_offset+DIM*2+XX] -= tx;
 934             f[j_coord_offset+DIM*2+YY] -= ty;
 935             f[j_coord_offset+DIM*2+ZZ] -= tz;
 936
 937             /**************************
 938              * CALCULATE INTERACTIONS *
 939              **************************/
 940
 941             r10              = rsq10*rinv10;
 942
 943             /* EWALD ELECTROSTATICS */
 944
 945             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 946             ewrt             = r10*ewtabscale;
 947             ewitab           = ewrt;
 948             eweps            = ewrt-ewitab;
 949             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 950             felec            = qq10*rinv10*(rinvsq10-felec);
 951
 952             fscal            = felec;
 953
 954             /* Calculate temporary vectorial force */
 955             tx               = fscal*dx10;
 956             ty               = fscal*dy10;
 957             tz               = fscal*dz10;
 958
 959             /* Update vectorial force */
 960             fix1            += tx;
 961             fiy1            += ty;
 962             fiz1            += tz;
 963             f[j_coord_offset+DIM*0+XX] -= tx;
 964             f[j_coord_offset+DIM*0+YY] -= ty;
 965             f[j_coord_offset+DIM*0+ZZ] -= tz;
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             r11              = rsq11*rinv11;
 972
 973             /* EWALD ELECTROSTATICS */
 974
 975             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 976             ewrt             = r11*ewtabscale;
 977             ewitab           = ewrt;
 978             eweps            = ewrt-ewitab;
 979             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 980             felec            = qq11*rinv11*(rinvsq11-felec);
 981
 982             fscal            = felec;
 983
 984             /* Calculate temporary vectorial force */
 985             tx               = fscal*dx11;
 986             ty               = fscal*dy11;
 987             tz               = fscal*dz11;
 988
 989             /* Update vectorial force */
 990             fix1            += tx;
 991             fiy1            += ty;
 992             fiz1            += tz;
 993             f[j_coord_offset+DIM*1+XX] -= tx;
 994             f[j_coord_offset+DIM*1+YY] -= ty;
 995             f[j_coord_offset+DIM*1+ZZ] -= tz;
 996
 997             /**************************
 998              * CALCULATE INTERACTIONS *
 999              **************************/
1000
1001             r12              = rsq12*rinv12;
1002
1003             /* EWALD ELECTROSTATICS */
1004
1005             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1006             ewrt             = r12*ewtabscale;
1007             ewitab           = ewrt;
1008             eweps            = ewrt-ewitab;
1009             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1010             felec            = qq12*rinv12*(rinvsq12-felec);
1011
1012             fscal            = felec;
1013
1014             /* Calculate temporary vectorial force */
1015             tx               = fscal*dx12;
1016             ty               = fscal*dy12;
1017             tz               = fscal*dz12;
1018
1019             /* Update vectorial force */
1020             fix1            += tx;
1021             fiy1            += ty;
1022             fiz1            += tz;
1023             f[j_coord_offset+DIM*2+XX] -= tx;
1024             f[j_coord_offset+DIM*2+YY] -= ty;
1025             f[j_coord_offset+DIM*2+ZZ] -= tz;
1026
1027             /**************************
1028              * CALCULATE INTERACTIONS *
1029              **************************/
1030
1031             r20              = rsq20*rinv20;
1032
1033             /* EWALD ELECTROSTATICS */
1034
1035             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1036             ewrt             = r20*ewtabscale;
1037             ewitab           = ewrt;
1038             eweps            = ewrt-ewitab;
1039             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1040             felec            = qq20*rinv20*(rinvsq20-felec);
1041
1042             fscal            = felec;
1043
1044             /* Calculate temporary vectorial force */
1045             tx               = fscal*dx20;
1046             ty               = fscal*dy20;
1047             tz               = fscal*dz20;
1048
1049             /* Update vectorial force */
1050             fix2            += tx;
1051             fiy2            += ty;
1052             fiz2            += tz;
1053             f[j_coord_offset+DIM*0+XX] -= tx;
1054             f[j_coord_offset+DIM*0+YY] -= ty;
1055             f[j_coord_offset+DIM*0+ZZ] -= tz;
1056
1057             /**************************
1058              * CALCULATE INTERACTIONS *
1059              **************************/
1060
1061             r21              = rsq21*rinv21;
1062
1063             /* EWALD ELECTROSTATICS */
1064
1065             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1066             ewrt             = r21*ewtabscale;
1067             ewitab           = ewrt;
1068             eweps            = ewrt-ewitab;
1069             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1070             felec            = qq21*rinv21*(rinvsq21-felec);
1071
1072             fscal            = felec;
1073
1074             /* Calculate temporary vectorial force */
1075             tx               = fscal*dx21;
1076             ty               = fscal*dy21;
1077             tz               = fscal*dz21;
1078
1079             /* Update vectorial force */
1080             fix2            += tx;
1081             fiy2            += ty;
1082             fiz2            += tz;
1083             f[j_coord_offset+DIM*1+XX] -= tx;
1084             f[j_coord_offset+DIM*1+YY] -= ty;
1085             f[j_coord_offset+DIM*1+ZZ] -= tz;
1086
1087             /**************************
1088              * CALCULATE INTERACTIONS *
1089              **************************/
1090
1091             r22              = rsq22*rinv22;
1092
1093             /* EWALD ELECTROSTATICS */
1094
1095             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1096             ewrt             = r22*ewtabscale;
1097             ewitab           = ewrt;
1098             eweps            = ewrt-ewitab;
1099             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1100             felec            = qq22*rinv22*(rinvsq22-felec);
1101
1102             fscal            = felec;
1103
1104             /* Calculate temporary vectorial force */
1105             tx               = fscal*dx22;
1106             ty               = fscal*dy22;
1107             tz               = fscal*dz22;
1108
1109             /* Update vectorial force */
1110             fix2            += tx;
1111             fiy2            += ty;
1112             fiz2            += tz;
1113             f[j_coord_offset+DIM*2+XX] -= tx;
1114             f[j_coord_offset+DIM*2+YY] -= ty;
1115             f[j_coord_offset+DIM*2+ZZ] -= tz;
1116
1117             /* Inner loop uses 304 flops */
1118         }
1119         /* End of innermost loop */
1120
1121         tx = ty = tz = 0;
1122         f[i_coord_offset+DIM*0+XX] += fix0;
1123         f[i_coord_offset+DIM*0+YY] += fiy0;
1124         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1125         tx                         += fix0;
1126         ty                         += fiy0;
1127         tz                         += fiz0;
1128         f[i_coord_offset+DIM*1+XX] += fix1;
1129         f[i_coord_offset+DIM*1+YY] += fiy1;
1130         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1131         tx                         += fix1;
1132         ty                         += fiy1;
1133         tz                         += fiz1;
1134         f[i_coord_offset+DIM*2+XX] += fix2;
1135         f[i_coord_offset+DIM*2+YY] += fiy2;
1136         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1137         tx                         += fix2;
1138         ty                         += fiy2;
1139         tz                         += fiz2;
1140         fshift[i_shift_offset+XX]  += tx;
1141         fshift[i_shift_offset+YY]  += ty;
1142         fshift[i_shift_offset+ZZ]  += tz;
1143
1144         /* Increment number of inner iterations */
1145         inneriter                  += j_index_end - j_index_start;
1146
1147         /* Outer loop uses 30 flops */
1148     }
1149
1150     /* Increment number of outer iterations */
1151     outeriter        += nri;
1152
1153     /* Update outer/inner flops */
1154
1155     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*304);
1156 }