src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJSh_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_ElecEwSh_VdwLJSh_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_ElecEwSh_VdwLJSh_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     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 133     rcutoff          = fr->rcoulomb;
 134     rcutoff2         = rcutoff*rcutoff;
 135
 136     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 137     rvdw             = fr->rvdw;
 138
 139     outeriter        = 0;
 140     inneriter        = 0;
 141
 142     /* Start outer loop over neighborlists */
 143     for(iidx=0; iidx<nri; iidx++)
 144     {
 145         /* Load shift vector for this list */
 146         i_shift_offset   = DIM*shiftidx[iidx];
 147         shX              = shiftvec[i_shift_offset+XX];
 148         shY              = shiftvec[i_shift_offset+YY];
 149         shZ              = shiftvec[i_shift_offset+ZZ];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 161         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 162         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 163         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 164         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 165         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 166         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 167         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 168         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 169
 170         fix0             = 0.0;
 171         fiy0             = 0.0;
 172         fiz0             = 0.0;
 173         fix1             = 0.0;
 174         fiy1             = 0.0;
 175         fiz1             = 0.0;
 176         fix2             = 0.0;
 177         fiy2             = 0.0;
 178         fiz2             = 0.0;
 179
 180         /* Reset potential sums */
 181         velecsum         = 0.0;
 182         vvdwsum          = 0.0;
 183
 184         /* Start inner kernel loop */
 185         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 186         {
 187             /* Get j neighbor index, and coordinate index */
 188             jnr              = jjnr[jidx];
 189             j_coord_offset   = DIM*jnr;
 190
 191             /* load j atom coordinates */
 192             jx0              = x[j_coord_offset+DIM*0+XX];
 193             jy0              = x[j_coord_offset+DIM*0+YY];
 194             jz0              = x[j_coord_offset+DIM*0+ZZ];
 195             jx1              = x[j_coord_offset+DIM*1+XX];
 196             jy1              = x[j_coord_offset+DIM*1+YY];
 197             jz1              = x[j_coord_offset+DIM*1+ZZ];
 198             jx2              = x[j_coord_offset+DIM*2+XX];
 199             jy2              = x[j_coord_offset+DIM*2+YY];
 200             jz2              = x[j_coord_offset+DIM*2+ZZ];
 201
 202             /* Calculate displacement vector */
 203             dx00             = ix0 - jx0;
 204             dy00             = iy0 - jy0;
 205             dz00             = iz0 - jz0;
 206             dx01             = ix0 - jx1;
 207             dy01             = iy0 - jy1;
 208             dz01             = iz0 - jz1;
 209             dx02             = ix0 - jx2;
 210             dy02             = iy0 - jy2;
 211             dz02             = iz0 - jz2;
 212             dx10             = ix1 - jx0;
 213             dy10             = iy1 - jy0;
 214             dz10             = iz1 - jz0;
 215             dx11             = ix1 - jx1;
 216             dy11             = iy1 - jy1;
 217             dz11             = iz1 - jz1;
 218             dx12             = ix1 - jx2;
 219             dy12             = iy1 - jy2;
 220             dz12             = iz1 - jz2;
 221             dx20             = ix2 - jx0;
 222             dy20             = iy2 - jy0;
 223             dz20             = iz2 - jz0;
 224             dx21             = ix2 - jx1;
 225             dy21             = iy2 - jy1;
 226             dz21             = iz2 - jz1;
 227             dx22             = ix2 - jx2;
 228             dy22             = iy2 - jy2;
 229             dz22             = iz2 - jz2;
 230
 231             /* Calculate squared distance and things based on it */
 232             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 233             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 234             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 235             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 236             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 237             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 238             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 239             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 240             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 241
 242             rinv00           = gmx_invsqrt(rsq00);
 243             rinv01           = gmx_invsqrt(rsq01);
 244             rinv02           = gmx_invsqrt(rsq02);
 245             rinv10           = gmx_invsqrt(rsq10);
 246             rinv11           = gmx_invsqrt(rsq11);
 247             rinv12           = gmx_invsqrt(rsq12);
 248             rinv20           = gmx_invsqrt(rsq20);
 249             rinv21           = gmx_invsqrt(rsq21);
 250             rinv22           = gmx_invsqrt(rsq22);
 251
 252             rinvsq00         = rinv00*rinv00;
 253             rinvsq01         = rinv01*rinv01;
 254             rinvsq02         = rinv02*rinv02;
 255             rinvsq10         = rinv10*rinv10;
 256             rinvsq11         = rinv11*rinv11;
 257             rinvsq12         = rinv12*rinv12;
 258             rinvsq20         = rinv20*rinv20;
 259             rinvsq21         = rinv21*rinv21;
 260             rinvsq22         = rinv22*rinv22;
 261
 262             /**************************
 263              * CALCULATE INTERACTIONS *
 264              **************************/
 265
 266             if (rsq00<rcutoff2)
 267             {
 268
 269             r00              = rsq00*rinv00;
 270
 271             /* EWALD ELECTROSTATICS */
 272
 273             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 274             ewrt             = r00*ewtabscale;
 275             ewitab           = ewrt;
 276             eweps            = ewrt-ewitab;
 277             ewitab           = 4*ewitab;
 278             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 279             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 280             felec            = qq00*rinv00*(rinvsq00-felec);
 281
 282             /* LENNARD-JONES DISPERSION/REPULSION */
 283
 284             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 285             vvdw6            = c6_00*rinvsix;
 286             vvdw12           = c12_00*rinvsix*rinvsix;
 287             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 288             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 289
 290             /* Update potential sums from outer loop */
 291             velecsum        += velec;
 292             vvdwsum         += vvdw;
 293
 294             fscal            = felec+fvdw;
 295
 296             /* Calculate temporary vectorial force */
 297             tx               = fscal*dx00;
 298             ty               = fscal*dy00;
 299             tz               = fscal*dz00;
 300
 301             /* Update vectorial force */
 302             fix0            += tx;
 303             fiy0            += ty;
 304             fiz0            += tz;
 305             f[j_coord_offset+DIM*0+XX] -= tx;
 306             f[j_coord_offset+DIM*0+YY] -= ty;
 307             f[j_coord_offset+DIM*0+ZZ] -= tz;
 308
 309             }
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             if (rsq01<rcutoff2)
 316             {
 317
 318             r01              = rsq01*rinv01;
 319
 320             /* EWALD ELECTROSTATICS */
 321
 322             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 323             ewrt             = r01*ewtabscale;
 324             ewitab           = ewrt;
 325             eweps            = ewrt-ewitab;
 326             ewitab           = 4*ewitab;
 327             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 328             velec            = qq01*((rinv01-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 329             felec            = qq01*rinv01*(rinvsq01-felec);
 330
 331             /* Update potential sums from outer loop */
 332             velecsum        += velec;
 333
 334             fscal            = felec;
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = fscal*dx01;
 338             ty               = fscal*dy01;
 339             tz               = fscal*dz01;
 340
 341             /* Update vectorial force */
 342             fix0            += tx;
 343             fiy0            += ty;
 344             fiz0            += tz;
 345             f[j_coord_offset+DIM*1+XX] -= tx;
 346             f[j_coord_offset+DIM*1+YY] -= ty;
 347             f[j_coord_offset+DIM*1+ZZ] -= tz;
 348
 349             }
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             if (rsq02<rcutoff2)
 356             {
 357
 358             r02              = rsq02*rinv02;
 359
 360             /* EWALD ELECTROSTATICS */
 361
 362             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 363             ewrt             = r02*ewtabscale;
 364             ewitab           = ewrt;
 365             eweps            = ewrt-ewitab;
 366             ewitab           = 4*ewitab;
 367             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 368             velec            = qq02*((rinv02-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 369             felec            = qq02*rinv02*(rinvsq02-felec);
 370
 371             /* Update potential sums from outer loop */
 372             velecsum        += velec;
 373
 374             fscal            = felec;
 375
 376             /* Calculate temporary vectorial force */
 377             tx               = fscal*dx02;
 378             ty               = fscal*dy02;
 379             tz               = fscal*dz02;
 380
 381             /* Update vectorial force */
 382             fix0            += tx;
 383             fiy0            += ty;
 384             fiz0            += tz;
 385             f[j_coord_offset+DIM*2+XX] -= tx;
 386             f[j_coord_offset+DIM*2+YY] -= ty;
 387             f[j_coord_offset+DIM*2+ZZ] -= tz;
 388
 389             }
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             if (rsq10<rcutoff2)
 396             {
 397
 398             r10              = rsq10*rinv10;
 399
 400             /* EWALD ELECTROSTATICS */
 401
 402             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 403             ewrt             = r10*ewtabscale;
 404             ewitab           = ewrt;
 405             eweps            = ewrt-ewitab;
 406             ewitab           = 4*ewitab;
 407             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 408             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 409             felec            = qq10*rinv10*(rinvsq10-felec);
 410
 411             /* Update potential sums from outer loop */
 412             velecsum        += velec;
 413
 414             fscal            = felec;
 415
 416             /* Calculate temporary vectorial force */
 417             tx               = fscal*dx10;
 418             ty               = fscal*dy10;
 419             tz               = fscal*dz10;
 420
 421             /* Update vectorial force */
 422             fix1            += tx;
 423             fiy1            += ty;
 424             fiz1            += tz;
 425             f[j_coord_offset+DIM*0+XX] -= tx;
 426             f[j_coord_offset+DIM*0+YY] -= ty;
 427             f[j_coord_offset+DIM*0+ZZ] -= tz;
 428
 429             }
 430
 431             /**************************
 432              * CALCULATE INTERACTIONS *
 433              **************************/
 434
 435             if (rsq11<rcutoff2)
 436             {
 437
 438             r11              = rsq11*rinv11;
 439
 440             /* EWALD ELECTROSTATICS */
 441
 442             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 443             ewrt             = r11*ewtabscale;
 444             ewitab           = ewrt;
 445             eweps            = ewrt-ewitab;
 446             ewitab           = 4*ewitab;
 447             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 448             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 449             felec            = qq11*rinv11*(rinvsq11-felec);
 450
 451             /* Update potential sums from outer loop */
 452             velecsum        += velec;
 453
 454             fscal            = felec;
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = fscal*dx11;
 458             ty               = fscal*dy11;
 459             tz               = fscal*dz11;
 460
 461             /* Update vectorial force */
 462             fix1            += tx;
 463             fiy1            += ty;
 464             fiz1            += tz;
 465             f[j_coord_offset+DIM*1+XX] -= tx;
 466             f[j_coord_offset+DIM*1+YY] -= ty;
 467             f[j_coord_offset+DIM*1+ZZ] -= tz;
 468
 469             }
 470
 471             /**************************
 472              * CALCULATE INTERACTIONS *
 473              **************************/
 474
 475             if (rsq12<rcutoff2)
 476             {
 477
 478             r12              = rsq12*rinv12;
 479
 480             /* EWALD ELECTROSTATICS */
 481
 482             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 483             ewrt             = r12*ewtabscale;
 484             ewitab           = ewrt;
 485             eweps            = ewrt-ewitab;
 486             ewitab           = 4*ewitab;
 487             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 488             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 489             felec            = qq12*rinv12*(rinvsq12-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*dx12;
 498             ty               = fscal*dy12;
 499             tz               = fscal*dz12;
 500
 501             /* Update vectorial force */
 502             fix1            += tx;
 503             fiy1            += ty;
 504             fiz1            += tz;
 505             f[j_coord_offset+DIM*2+XX] -= tx;
 506             f[j_coord_offset+DIM*2+YY] -= ty;
 507             f[j_coord_offset+DIM*2+ZZ] -= tz;
 508
 509             }
 510
 511             /**************************
 512              * CALCULATE INTERACTIONS *
 513              **************************/
 514
 515             if (rsq20<rcutoff2)
 516             {
 517
 518             r20              = rsq20*rinv20;
 519
 520             /* EWALD ELECTROSTATICS */
 521
 522             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 523             ewrt             = r20*ewtabscale;
 524             ewitab           = ewrt;
 525             eweps            = ewrt-ewitab;
 526             ewitab           = 4*ewitab;
 527             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 528             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 529             felec            = qq20*rinv20*(rinvsq20-felec);
 530
 531             /* Update potential sums from outer loop */
 532             velecsum        += velec;
 533
 534             fscal            = felec;
 535
 536             /* Calculate temporary vectorial force */
 537             tx               = fscal*dx20;
 538             ty               = fscal*dy20;
 539             tz               = fscal*dz20;
 540
 541             /* Update vectorial force */
 542             fix2            += tx;
 543             fiy2            += ty;
 544             fiz2            += tz;
 545             f[j_coord_offset+DIM*0+XX] -= tx;
 546             f[j_coord_offset+DIM*0+YY] -= ty;
 547             f[j_coord_offset+DIM*0+ZZ] -= tz;
 548
 549             }
 550
 551             /**************************
 552              * CALCULATE INTERACTIONS *
 553              **************************/
 554
 555             if (rsq21<rcutoff2)
 556             {
 557
 558             r21              = rsq21*rinv21;
 559
 560             /* EWALD ELECTROSTATICS */
 561
 562             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 563             ewrt             = r21*ewtabscale;
 564             ewitab           = ewrt;
 565             eweps            = ewrt-ewitab;
 566             ewitab           = 4*ewitab;
 567             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 568             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 569             felec            = qq21*rinv21*(rinvsq21-felec);
 570
 571             /* Update potential sums from outer loop */
 572             velecsum        += velec;
 573
 574             fscal            = felec;
 575
 576             /* Calculate temporary vectorial force */
 577             tx               = fscal*dx21;
 578             ty               = fscal*dy21;
 579             tz               = fscal*dz21;
 580
 581             /* Update vectorial force */
 582             fix2            += tx;
 583             fiy2            += ty;
 584             fiz2            += tz;
 585             f[j_coord_offset+DIM*1+XX] -= tx;
 586             f[j_coord_offset+DIM*1+YY] -= ty;
 587             f[j_coord_offset+DIM*1+ZZ] -= tz;
 588
 589             }
 590
 591             /**************************
 592              * CALCULATE INTERACTIONS *
 593              **************************/
 594
 595             if (rsq22<rcutoff2)
 596             {
 597
 598             r22              = rsq22*rinv22;
 599
 600             /* EWALD ELECTROSTATICS */
 601
 602             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 603             ewrt             = r22*ewtabscale;
 604             ewitab           = ewrt;
 605             eweps            = ewrt-ewitab;
 606             ewitab           = 4*ewitab;
 607             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 608             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 609             felec            = qq22*rinv22*(rinvsq22-felec);
 610
 611             /* Update potential sums from outer loop */
 612             velecsum        += velec;
 613
 614             fscal            = felec;
 615
 616             /* Calculate temporary vectorial force */
 617             tx               = fscal*dx22;
 618             ty               = fscal*dy22;
 619             tz               = fscal*dz22;
 620
 621             /* Update vectorial force */
 622             fix2            += tx;
 623             fiy2            += ty;
 624             fiz2            += tz;
 625             f[j_coord_offset+DIM*2+XX] -= tx;
 626             f[j_coord_offset+DIM*2+YY] -= ty;
 627             f[j_coord_offset+DIM*2+ZZ] -= tz;
 628
 629             }
 630
 631             /* Inner loop uses 386 flops */
 632         }
 633         /* End of innermost loop */
 634
 635         tx = ty = tz = 0;
 636         f[i_coord_offset+DIM*0+XX] += fix0;
 637         f[i_coord_offset+DIM*0+YY] += fiy0;
 638         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 639         tx                         += fix0;
 640         ty                         += fiy0;
 641         tz                         += fiz0;
 642         f[i_coord_offset+DIM*1+XX] += fix1;
 643         f[i_coord_offset+DIM*1+YY] += fiy1;
 644         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 645         tx                         += fix1;
 646         ty                         += fiy1;
 647         tz                         += fiz1;
 648         f[i_coord_offset+DIM*2+XX] += fix2;
 649         f[i_coord_offset+DIM*2+YY] += fiy2;
 650         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 651         tx                         += fix2;
 652         ty                         += fiy2;
 653         tz                         += fiz2;
 654         fshift[i_shift_offset+XX]  += tx;
 655         fshift[i_shift_offset+YY]  += ty;
 656         fshift[i_shift_offset+ZZ]  += tz;
 657
 658         ggid                        = gid[iidx];
 659         /* Update potential energies */
 660         kernel_data->energygrp_elec[ggid] += velecsum;
 661         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 662
 663         /* Increment number of inner iterations */
 664         inneriter                  += j_index_end - j_index_start;
 665
 666         /* Outer loop uses 32 flops */
 667     }
 668
 669     /* Increment number of outer iterations */
 670     outeriter        += nri;
 671
 672     /* Update outer/inner flops */
 673
 674     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*386);
 675 }
 676 /*
 677  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_c
 678  * Electrostatics interaction: Ewald
 679  * VdW interaction:            LennardJones
 680  * Geometry:                   Water3-Water3
 681  * Calculate force/pot:        Force
 682  */
 683 void
 684 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_c
 685                     (t_nblist * gmx_restrict                nlist,
 686                      rvec * gmx_restrict                    xx,
 687                      rvec * gmx_restrict                    ff,
 688                      t_forcerec * gmx_restrict              fr,
 689                      t_mdatoms * gmx_restrict               mdatoms,
 690                      nb_kernel_data_t * gmx_restrict        kernel_data,
 691                      t_nrnb * gmx_restrict                  nrnb)
 692 {
 693     int              i_shift_offset,i_coord_offset,j_coord_offset;
 694     int              j_index_start,j_index_end;
 695     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 696     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 697     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 698     real             *shiftvec,*fshift,*x,*f;
 699     int              vdwioffset0;
 700     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 701     int              vdwioffset1;
 702     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 703     int              vdwioffset2;
 704     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 705     int              vdwjidx0;
 706     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 707     int              vdwjidx1;
 708     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 709     int              vdwjidx2;
 710     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 711     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 712     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 713     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 714     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 715     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 716     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 717     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 718     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 719     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 720     real             velec,felec,velecsum,facel,crf,krf,krf2;
 721     real             *charge;
 722     int              nvdwtype;
 723     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 724     int              *vdwtype;
 725     real             *vdwparam;
 726     int              ewitab;
 727     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 728     real             *ewtab;
 729
 730     x                = xx[0];
 731     f                = ff[0];
 732
 733     nri              = nlist->nri;
 734     iinr             = nlist->iinr;
 735     jindex           = nlist->jindex;
 736     jjnr             = nlist->jjnr;
 737     shiftidx         = nlist->shift;
 738     gid              = nlist->gid;
 739     shiftvec         = fr->shift_vec[0];
 740     fshift           = fr->fshift[0];
 741     facel            = fr->epsfac;
 742     charge           = mdatoms->chargeA;
 743     nvdwtype         = fr->ntype;
 744     vdwparam         = fr->nbfp;
 745     vdwtype          = mdatoms->typeA;
 746
 747     sh_ewald         = fr->ic->sh_ewald;
 748     ewtab            = fr->ic->tabq_coul_F;
 749     ewtabscale       = fr->ic->tabq_scale;
 750     ewtabhalfspace   = 0.5/ewtabscale;
 751
 752     /* Setup water-specific parameters */
 753     inr              = nlist->iinr[0];
 754     iq0              = facel*charge[inr+0];
 755     iq1              = facel*charge[inr+1];
 756     iq2              = facel*charge[inr+2];
 757     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 758
 759     jq0              = charge[inr+0];
 760     jq1              = charge[inr+1];
 761     jq2              = charge[inr+2];
 762     vdwjidx0         = 2*vdwtype[inr+0];
 763     qq00             = iq0*jq0;
 764     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 765     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 766     qq01             = iq0*jq1;
 767     qq02             = iq0*jq2;
 768     qq10             = iq1*jq0;
 769     qq11             = iq1*jq1;
 770     qq12             = iq1*jq2;
 771     qq20             = iq2*jq0;
 772     qq21             = iq2*jq1;
 773     qq22             = iq2*jq2;
 774
 775     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 776     rcutoff          = fr->rcoulomb;
 777     rcutoff2         = rcutoff*rcutoff;
 778
 779     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 780     rvdw             = fr->rvdw;
 781
 782     outeriter        = 0;
 783     inneriter        = 0;
 784
 785     /* Start outer loop over neighborlists */
 786     for(iidx=0; iidx<nri; iidx++)
 787     {
 788         /* Load shift vector for this list */
 789         i_shift_offset   = DIM*shiftidx[iidx];
 790         shX              = shiftvec[i_shift_offset+XX];
 791         shY              = shiftvec[i_shift_offset+YY];
 792         shZ              = shiftvec[i_shift_offset+ZZ];
 793
 794         /* Load limits for loop over neighbors */
 795         j_index_start    = jindex[iidx];
 796         j_index_end      = jindex[iidx+1];
 797
 798         /* Get outer coordinate index */
 799         inr              = iinr[iidx];
 800         i_coord_offset   = DIM*inr;
 801
 802         /* Load i particle coords and add shift vector */
 803         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 804         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 805         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 806         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 807         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 808         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 809         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 810         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 811         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 812
 813         fix0             = 0.0;
 814         fiy0             = 0.0;
 815         fiz0             = 0.0;
 816         fix1             = 0.0;
 817         fiy1             = 0.0;
 818         fiz1             = 0.0;
 819         fix2             = 0.0;
 820         fiy2             = 0.0;
 821         fiz2             = 0.0;
 822
 823         /* Start inner kernel loop */
 824         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 825         {
 826             /* Get j neighbor index, and coordinate index */
 827             jnr              = jjnr[jidx];
 828             j_coord_offset   = DIM*jnr;
 829
 830             /* load j atom coordinates */
 831             jx0              = x[j_coord_offset+DIM*0+XX];
 832             jy0              = x[j_coord_offset+DIM*0+YY];
 833             jz0              = x[j_coord_offset+DIM*0+ZZ];
 834             jx1              = x[j_coord_offset+DIM*1+XX];
 835             jy1              = x[j_coord_offset+DIM*1+YY];
 836             jz1              = x[j_coord_offset+DIM*1+ZZ];
 837             jx2              = x[j_coord_offset+DIM*2+XX];
 838             jy2              = x[j_coord_offset+DIM*2+YY];
 839             jz2              = x[j_coord_offset+DIM*2+ZZ];
 840
 841             /* Calculate displacement vector */
 842             dx00             = ix0 - jx0;
 843             dy00             = iy0 - jy0;
 844             dz00             = iz0 - jz0;
 845             dx01             = ix0 - jx1;
 846             dy01             = iy0 - jy1;
 847             dz01             = iz0 - jz1;
 848             dx02             = ix0 - jx2;
 849             dy02             = iy0 - jy2;
 850             dz02             = iz0 - jz2;
 851             dx10             = ix1 - jx0;
 852             dy10             = iy1 - jy0;
 853             dz10             = iz1 - jz0;
 854             dx11             = ix1 - jx1;
 855             dy11             = iy1 - jy1;
 856             dz11             = iz1 - jz1;
 857             dx12             = ix1 - jx2;
 858             dy12             = iy1 - jy2;
 859             dz12             = iz1 - jz2;
 860             dx20             = ix2 - jx0;
 861             dy20             = iy2 - jy0;
 862             dz20             = iz2 - jz0;
 863             dx21             = ix2 - jx1;
 864             dy21             = iy2 - jy1;
 865             dz21             = iz2 - jz1;
 866             dx22             = ix2 - jx2;
 867             dy22             = iy2 - jy2;
 868             dz22             = iz2 - jz2;
 869
 870             /* Calculate squared distance and things based on it */
 871             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 872             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 873             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 874             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 875             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 876             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 877             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 878             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 879             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 880
 881             rinv00           = gmx_invsqrt(rsq00);
 882             rinv01           = gmx_invsqrt(rsq01);
 883             rinv02           = gmx_invsqrt(rsq02);
 884             rinv10           = gmx_invsqrt(rsq10);
 885             rinv11           = gmx_invsqrt(rsq11);
 886             rinv12           = gmx_invsqrt(rsq12);
 887             rinv20           = gmx_invsqrt(rsq20);
 888             rinv21           = gmx_invsqrt(rsq21);
 889             rinv22           = gmx_invsqrt(rsq22);
 890
 891             rinvsq00         = rinv00*rinv00;
 892             rinvsq01         = rinv01*rinv01;
 893             rinvsq02         = rinv02*rinv02;
 894             rinvsq10         = rinv10*rinv10;
 895             rinvsq11         = rinv11*rinv11;
 896             rinvsq12         = rinv12*rinv12;
 897             rinvsq20         = rinv20*rinv20;
 898             rinvsq21         = rinv21*rinv21;
 899             rinvsq22         = rinv22*rinv22;
 900
 901             /**************************
 902              * CALCULATE INTERACTIONS *
 903              **************************/
 904
 905             if (rsq00<rcutoff2)
 906             {
 907
 908             r00              = rsq00*rinv00;
 909
 910             /* EWALD ELECTROSTATICS */
 911
 912             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 913             ewrt             = r00*ewtabscale;
 914             ewitab           = ewrt;
 915             eweps            = ewrt-ewitab;
 916             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 917             felec            = qq00*rinv00*(rinvsq00-felec);
 918
 919             /* LENNARD-JONES DISPERSION/REPULSION */
 920
 921             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 922             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 923
 924             fscal            = felec+fvdw;
 925
 926             /* Calculate temporary vectorial force */
 927             tx               = fscal*dx00;
 928             ty               = fscal*dy00;
 929             tz               = fscal*dz00;
 930
 931             /* Update vectorial force */
 932             fix0            += tx;
 933             fiy0            += ty;
 934             fiz0            += tz;
 935             f[j_coord_offset+DIM*0+XX] -= tx;
 936             f[j_coord_offset+DIM*0+YY] -= ty;
 937             f[j_coord_offset+DIM*0+ZZ] -= tz;
 938
 939             }
 940
 941             /**************************
 942              * CALCULATE INTERACTIONS *
 943              **************************/
 944
 945             if (rsq01<rcutoff2)
 946             {
 947
 948             r01              = rsq01*rinv01;
 949
 950             /* EWALD ELECTROSTATICS */
 951
 952             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 953             ewrt             = r01*ewtabscale;
 954             ewitab           = ewrt;
 955             eweps            = ewrt-ewitab;
 956             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 957             felec            = qq01*rinv01*(rinvsq01-felec);
 958
 959             fscal            = felec;
 960
 961             /* Calculate temporary vectorial force */
 962             tx               = fscal*dx01;
 963             ty               = fscal*dy01;
 964             tz               = fscal*dz01;
 965
 966             /* Update vectorial force */
 967             fix0            += tx;
 968             fiy0            += ty;
 969             fiz0            += tz;
 970             f[j_coord_offset+DIM*1+XX] -= tx;
 971             f[j_coord_offset+DIM*1+YY] -= ty;
 972             f[j_coord_offset+DIM*1+ZZ] -= tz;
 973
 974             }
 975
 976             /**************************
 977              * CALCULATE INTERACTIONS *
 978              **************************/
 979
 980             if (rsq02<rcutoff2)
 981             {
 982
 983             r02              = rsq02*rinv02;
 984
 985             /* EWALD ELECTROSTATICS */
 986
 987             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 988             ewrt             = r02*ewtabscale;
 989             ewitab           = ewrt;
 990             eweps            = ewrt-ewitab;
 991             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 992             felec            = qq02*rinv02*(rinvsq02-felec);
 993
 994             fscal            = felec;
 995
 996             /* Calculate temporary vectorial force */
 997             tx               = fscal*dx02;
 998             ty               = fscal*dy02;
 999             tz               = fscal*dz02;
1000
1001             /* Update vectorial force */
1002             fix0            += tx;
1003             fiy0            += ty;
1004             fiz0            += tz;
1005             f[j_coord_offset+DIM*2+XX] -= tx;
1006             f[j_coord_offset+DIM*2+YY] -= ty;
1007             f[j_coord_offset+DIM*2+ZZ] -= tz;
1008
1009             }
1010
1011             /**************************
1012              * CALCULATE INTERACTIONS *
1013              **************************/
1014
1015             if (rsq10<rcutoff2)
1016             {
1017
1018             r10              = rsq10*rinv10;
1019
1020             /* EWALD ELECTROSTATICS */
1021
1022             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1023             ewrt             = r10*ewtabscale;
1024             ewitab           = ewrt;
1025             eweps            = ewrt-ewitab;
1026             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1027             felec            = qq10*rinv10*(rinvsq10-felec);
1028
1029             fscal            = felec;
1030
1031             /* Calculate temporary vectorial force */
1032             tx               = fscal*dx10;
1033             ty               = fscal*dy10;
1034             tz               = fscal*dz10;
1035
1036             /* Update vectorial force */
1037             fix1            += tx;
1038             fiy1            += ty;
1039             fiz1            += tz;
1040             f[j_coord_offset+DIM*0+XX] -= tx;
1041             f[j_coord_offset+DIM*0+YY] -= ty;
1042             f[j_coord_offset+DIM*0+ZZ] -= tz;
1043
1044             }
1045
1046             /**************************
1047              * CALCULATE INTERACTIONS *
1048              **************************/
1049
1050             if (rsq11<rcutoff2)
1051             {
1052
1053             r11              = rsq11*rinv11;
1054
1055             /* EWALD ELECTROSTATICS */
1056
1057             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1058             ewrt             = r11*ewtabscale;
1059             ewitab           = ewrt;
1060             eweps            = ewrt-ewitab;
1061             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1062             felec            = qq11*rinv11*(rinvsq11-felec);
1063
1064             fscal            = felec;
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = fscal*dx11;
1068             ty               = fscal*dy11;
1069             tz               = fscal*dz11;
1070
1071             /* Update vectorial force */
1072             fix1            += tx;
1073             fiy1            += ty;
1074             fiz1            += tz;
1075             f[j_coord_offset+DIM*1+XX] -= tx;
1076             f[j_coord_offset+DIM*1+YY] -= ty;
1077             f[j_coord_offset+DIM*1+ZZ] -= tz;
1078
1079             }
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             if (rsq12<rcutoff2)
1086             {
1087
1088             r12              = rsq12*rinv12;
1089
1090             /* EWALD ELECTROSTATICS */
1091
1092             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1093             ewrt             = r12*ewtabscale;
1094             ewitab           = ewrt;
1095             eweps            = ewrt-ewitab;
1096             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1097             felec            = qq12*rinv12*(rinvsq12-felec);
1098
1099             fscal            = felec;
1100
1101             /* Calculate temporary vectorial force */
1102             tx               = fscal*dx12;
1103             ty               = fscal*dy12;
1104             tz               = fscal*dz12;
1105
1106             /* Update vectorial force */
1107             fix1            += tx;
1108             fiy1            += ty;
1109             fiz1            += tz;
1110             f[j_coord_offset+DIM*2+XX] -= tx;
1111             f[j_coord_offset+DIM*2+YY] -= ty;
1112             f[j_coord_offset+DIM*2+ZZ] -= tz;
1113
1114             }
1115
1116             /**************************
1117              * CALCULATE INTERACTIONS *
1118              **************************/
1119
1120             if (rsq20<rcutoff2)
1121             {
1122
1123             r20              = rsq20*rinv20;
1124
1125             /* EWALD ELECTROSTATICS */
1126
1127             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1128             ewrt             = r20*ewtabscale;
1129             ewitab           = ewrt;
1130             eweps            = ewrt-ewitab;
1131             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1132             felec            = qq20*rinv20*(rinvsq20-felec);
1133
1134             fscal            = felec;
1135
1136             /* Calculate temporary vectorial force */
1137             tx               = fscal*dx20;
1138             ty               = fscal*dy20;
1139             tz               = fscal*dz20;
1140
1141             /* Update vectorial force */
1142             fix2            += tx;
1143             fiy2            += ty;
1144             fiz2            += tz;
1145             f[j_coord_offset+DIM*0+XX] -= tx;
1146             f[j_coord_offset+DIM*0+YY] -= ty;
1147             f[j_coord_offset+DIM*0+ZZ] -= tz;
1148
1149             }
1150
1151             /**************************
1152              * CALCULATE INTERACTIONS *
1153              **************************/
1154
1155             if (rsq21<rcutoff2)
1156             {
1157
1158             r21              = rsq21*rinv21;
1159
1160             /* EWALD ELECTROSTATICS */
1161
1162             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1163             ewrt             = r21*ewtabscale;
1164             ewitab           = ewrt;
1165             eweps            = ewrt-ewitab;
1166             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1167             felec            = qq21*rinv21*(rinvsq21-felec);
1168
1169             fscal            = felec;
1170
1171             /* Calculate temporary vectorial force */
1172             tx               = fscal*dx21;
1173             ty               = fscal*dy21;
1174             tz               = fscal*dz21;
1175
1176             /* Update vectorial force */
1177             fix2            += tx;
1178             fiy2            += ty;
1179             fiz2            += tz;
1180             f[j_coord_offset+DIM*1+XX] -= tx;
1181             f[j_coord_offset+DIM*1+YY] -= ty;
1182             f[j_coord_offset+DIM*1+ZZ] -= tz;
1183
1184             }
1185
1186             /**************************
1187              * CALCULATE INTERACTIONS *
1188              **************************/
1189
1190             if (rsq22<rcutoff2)
1191             {
1192
1193             r22              = rsq22*rinv22;
1194
1195             /* EWALD ELECTROSTATICS */
1196
1197             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1198             ewrt             = r22*ewtabscale;
1199             ewitab           = ewrt;
1200             eweps            = ewrt-ewitab;
1201             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1202             felec            = qq22*rinv22*(rinvsq22-felec);
1203
1204             fscal            = felec;
1205
1206             /* Calculate temporary vectorial force */
1207             tx               = fscal*dx22;
1208             ty               = fscal*dy22;
1209             tz               = fscal*dz22;
1210
1211             /* Update vectorial force */
1212             fix2            += tx;
1213             fiy2            += ty;
1214             fiz2            += tz;
1215             f[j_coord_offset+DIM*2+XX] -= tx;
1216             f[j_coord_offset+DIM*2+YY] -= ty;
1217             f[j_coord_offset+DIM*2+ZZ] -= tz;
1218
1219             }
1220
1221             /* Inner loop uses 304 flops */
1222         }
1223         /* End of innermost loop */
1224
1225         tx = ty = tz = 0;
1226         f[i_coord_offset+DIM*0+XX] += fix0;
1227         f[i_coord_offset+DIM*0+YY] += fiy0;
1228         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1229         tx                         += fix0;
1230         ty                         += fiy0;
1231         tz                         += fiz0;
1232         f[i_coord_offset+DIM*1+XX] += fix1;
1233         f[i_coord_offset+DIM*1+YY] += fiy1;
1234         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1235         tx                         += fix1;
1236         ty                         += fiy1;
1237         tz                         += fiz1;
1238         f[i_coord_offset+DIM*2+XX] += fix2;
1239         f[i_coord_offset+DIM*2+YY] += fiy2;
1240         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1241         tx                         += fix2;
1242         ty                         += fiy2;
1243         tz                         += fiz2;
1244         fshift[i_shift_offset+XX]  += tx;
1245         fshift[i_shift_offset+YY]  += ty;
1246         fshift[i_shift_offset+ZZ]  += tz;
1247
1248         /* Increment number of inner iterations */
1249         inneriter                  += j_index_end - j_index_start;
1250
1251         /* Outer loop uses 30 flops */
1252     }
1253
1254     /* Increment number of outer iterations */
1255     outeriter        += nri;
1256
1257     /* Update outer/inner flops */
1258
1259     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*304);
1260 }