src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwBhamSh_GeomW3W3_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwBhamSh_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwBhamSh_GeomW3W3_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     int              ewitab;
 100     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 101     real             *ewtab;
 102
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = fr->epsfac;
 115     charge           = mdatoms->chargeA;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     sh_ewald         = fr->ic->sh_ewald;
 121     ewtab            = fr->ic->tabq_coul_FDV0;
 122     ewtabscale       = fr->ic->tabq_scale;
 123     ewtabhalfspace   = 0.5/ewtabscale;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq0              = facel*charge[inr+0];
 128     iq1              = facel*charge[inr+1];
 129     iq2              = facel*charge[inr+2];
 130     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 131
 132     jq0              = charge[inr+0];
 133     jq1              = charge[inr+1];
 134     jq2              = charge[inr+2];
 135     vdwjidx0         = 3*vdwtype[inr+0];
 136     qq00             = iq0*jq0;
 137     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 138     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 139     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 140     qq01             = iq0*jq1;
 141     qq02             = iq0*jq2;
 142     qq10             = iq1*jq0;
 143     qq11             = iq1*jq1;
 144     qq12             = iq1*jq2;
 145     qq20             = iq2*jq0;
 146     qq21             = iq2*jq1;
 147     qq22             = iq2*jq2;
 148
 149     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 150     rcutoff          = fr->rcoulomb;
 151     rcutoff2         = rcutoff*rcutoff;
 152
 153     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 154     rvdw             = fr->rvdw;
 155
 156     outeriter        = 0;
 157     inneriter        = 0;
 158
 159     /* Start outer loop over neighborlists */
 160     for(iidx=0; iidx<nri; iidx++)
 161     {
 162         /* Load shift vector for this list */
 163         i_shift_offset   = DIM*shiftidx[iidx];
 164         shX              = shiftvec[i_shift_offset+XX];
 165         shY              = shiftvec[i_shift_offset+YY];
 166         shZ              = shiftvec[i_shift_offset+ZZ];
 167
 168         /* Load limits for loop over neighbors */
 169         j_index_start    = jindex[iidx];
 170         j_index_end      = jindex[iidx+1];
 171
 172         /* Get outer coordinate index */
 173         inr              = iinr[iidx];
 174         i_coord_offset   = DIM*inr;
 175
 176         /* Load i particle coords and add shift vector */
 177         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 178         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 179         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 180         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 181         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 182         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 183         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 184         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 185         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 186
 187         fix0             = 0.0;
 188         fiy0             = 0.0;
 189         fiz0             = 0.0;
 190         fix1             = 0.0;
 191         fiy1             = 0.0;
 192         fiz1             = 0.0;
 193         fix2             = 0.0;
 194         fiy2             = 0.0;
 195         fiz2             = 0.0;
 196
 197         /* Reset potential sums */
 198         velecsum         = 0.0;
 199         vvdwsum          = 0.0;
 200
 201         /* Start inner kernel loop */
 202         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 203         {
 204             /* Get j neighbor index, and coordinate index */
 205             jnr              = jjnr[jidx];
 206             j_coord_offset   = DIM*jnr;
 207
 208             /* load j atom coordinates */
 209             jx0              = x[j_coord_offset+DIM*0+XX];
 210             jy0              = x[j_coord_offset+DIM*0+YY];
 211             jz0              = x[j_coord_offset+DIM*0+ZZ];
 212             jx1              = x[j_coord_offset+DIM*1+XX];
 213             jy1              = x[j_coord_offset+DIM*1+YY];
 214             jz1              = x[j_coord_offset+DIM*1+ZZ];
 215             jx2              = x[j_coord_offset+DIM*2+XX];
 216             jy2              = x[j_coord_offset+DIM*2+YY];
 217             jz2              = x[j_coord_offset+DIM*2+ZZ];
 218
 219             /* Calculate displacement vector */
 220             dx00             = ix0 - jx0;
 221             dy00             = iy0 - jy0;
 222             dz00             = iz0 - jz0;
 223             dx01             = ix0 - jx1;
 224             dy01             = iy0 - jy1;
 225             dz01             = iz0 - jz1;
 226             dx02             = ix0 - jx2;
 227             dy02             = iy0 - jy2;
 228             dz02             = iz0 - jz2;
 229             dx10             = ix1 - jx0;
 230             dy10             = iy1 - jy0;
 231             dz10             = iz1 - jz0;
 232             dx11             = ix1 - jx1;
 233             dy11             = iy1 - jy1;
 234             dz11             = iz1 - jz1;
 235             dx12             = ix1 - jx2;
 236             dy12             = iy1 - jy2;
 237             dz12             = iz1 - jz2;
 238             dx20             = ix2 - jx0;
 239             dy20             = iy2 - jy0;
 240             dz20             = iz2 - jz0;
 241             dx21             = ix2 - jx1;
 242             dy21             = iy2 - jy1;
 243             dz21             = iz2 - jz1;
 244             dx22             = ix2 - jx2;
 245             dy22             = iy2 - jy2;
 246             dz22             = iz2 - jz2;
 247
 248             /* Calculate squared distance and things based on it */
 249             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 250             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 251             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 252             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 253             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 254             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 255             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 256             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 257             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 258
 259             rinv00           = gmx_invsqrt(rsq00);
 260             rinv01           = gmx_invsqrt(rsq01);
 261             rinv02           = gmx_invsqrt(rsq02);
 262             rinv10           = gmx_invsqrt(rsq10);
 263             rinv11           = gmx_invsqrt(rsq11);
 264             rinv12           = gmx_invsqrt(rsq12);
 265             rinv20           = gmx_invsqrt(rsq20);
 266             rinv21           = gmx_invsqrt(rsq21);
 267             rinv22           = gmx_invsqrt(rsq22);
 268
 269             rinvsq00         = rinv00*rinv00;
 270             rinvsq01         = rinv01*rinv01;
 271             rinvsq02         = rinv02*rinv02;
 272             rinvsq10         = rinv10*rinv10;
 273             rinvsq11         = rinv11*rinv11;
 274             rinvsq12         = rinv12*rinv12;
 275             rinvsq20         = rinv20*rinv20;
 276             rinvsq21         = rinv21*rinv21;
 277             rinvsq22         = rinv22*rinv22;
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             if (rsq00<rcutoff2)
 284             {
 285
 286             r00              = rsq00*rinv00;
 287
 288             /* EWALD ELECTROSTATICS */
 289
 290             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 291             ewrt             = r00*ewtabscale;
 292             ewitab           = ewrt;
 293             eweps            = ewrt-ewitab;
 294             ewitab           = 4*ewitab;
 295             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 296             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 297             felec            = qq00*rinv00*(rinvsq00-felec);
 298
 299             /* BUCKINGHAM DISPERSION/REPULSION */
 300             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 301             vvdw6            = c6_00*rinvsix;
 302             br               = cexp2_00*r00;
 303             vvdwexp          = cexp1_00*exp(-br);
 304             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 305             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 306
 307             /* Update potential sums from outer loop */
 308             velecsum        += velec;
 309             vvdwsum         += vvdw;
 310
 311             fscal            = felec+fvdw;
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = fscal*dx00;
 315             ty               = fscal*dy00;
 316             tz               = fscal*dz00;
 317
 318             /* Update vectorial force */
 319             fix0            += tx;
 320             fiy0            += ty;
 321             fiz0            += tz;
 322             f[j_coord_offset+DIM*0+XX] -= tx;
 323             f[j_coord_offset+DIM*0+YY] -= ty;
 324             f[j_coord_offset+DIM*0+ZZ] -= tz;
 325
 326             }
 327
 328             /**************************
 329              * CALCULATE INTERACTIONS *
 330              **************************/
 331
 332             if (rsq01<rcutoff2)
 333             {
 334
 335             r01              = rsq01*rinv01;
 336
 337             /* EWALD ELECTROSTATICS */
 338
 339             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 340             ewrt             = r01*ewtabscale;
 341             ewitab           = ewrt;
 342             eweps            = ewrt-ewitab;
 343             ewitab           = 4*ewitab;
 344             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 345             velec            = qq01*((rinv01-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 346             felec            = qq01*rinv01*(rinvsq01-felec);
 347
 348             /* Update potential sums from outer loop */
 349             velecsum        += velec;
 350
 351             fscal            = felec;
 352
 353             /* Calculate temporary vectorial force */
 354             tx               = fscal*dx01;
 355             ty               = fscal*dy01;
 356             tz               = fscal*dz01;
 357
 358             /* Update vectorial force */
 359             fix0            += tx;
 360             fiy0            += ty;
 361             fiz0            += tz;
 362             f[j_coord_offset+DIM*1+XX] -= tx;
 363             f[j_coord_offset+DIM*1+YY] -= ty;
 364             f[j_coord_offset+DIM*1+ZZ] -= tz;
 365
 366             }
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             if (rsq02<rcutoff2)
 373             {
 374
 375             r02              = rsq02*rinv02;
 376
 377             /* EWALD ELECTROSTATICS */
 378
 379             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 380             ewrt             = r02*ewtabscale;
 381             ewitab           = ewrt;
 382             eweps            = ewrt-ewitab;
 383             ewitab           = 4*ewitab;
 384             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 385             velec            = qq02*((rinv02-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 386             felec            = qq02*rinv02*(rinvsq02-felec);
 387
 388             /* Update potential sums from outer loop */
 389             velecsum        += velec;
 390
 391             fscal            = felec;
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = fscal*dx02;
 395             ty               = fscal*dy02;
 396             tz               = fscal*dz02;
 397
 398             /* Update vectorial force */
 399             fix0            += tx;
 400             fiy0            += ty;
 401             fiz0            += tz;
 402             f[j_coord_offset+DIM*2+XX] -= tx;
 403             f[j_coord_offset+DIM*2+YY] -= ty;
 404             f[j_coord_offset+DIM*2+ZZ] -= tz;
 405
 406             }
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             if (rsq10<rcutoff2)
 413             {
 414
 415             r10              = rsq10*rinv10;
 416
 417             /* EWALD ELECTROSTATICS */
 418
 419             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 420             ewrt             = r10*ewtabscale;
 421             ewitab           = ewrt;
 422             eweps            = ewrt-ewitab;
 423             ewitab           = 4*ewitab;
 424             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 425             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 426             felec            = qq10*rinv10*(rinvsq10-felec);
 427
 428             /* Update potential sums from outer loop */
 429             velecsum        += velec;
 430
 431             fscal            = felec;
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = fscal*dx10;
 435             ty               = fscal*dy10;
 436             tz               = fscal*dz10;
 437
 438             /* Update vectorial force */
 439             fix1            += tx;
 440             fiy1            += ty;
 441             fiz1            += tz;
 442             f[j_coord_offset+DIM*0+XX] -= tx;
 443             f[j_coord_offset+DIM*0+YY] -= ty;
 444             f[j_coord_offset+DIM*0+ZZ] -= tz;
 445
 446             }
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             if (rsq11<rcutoff2)
 453             {
 454
 455             r11              = rsq11*rinv11;
 456
 457             /* EWALD ELECTROSTATICS */
 458
 459             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 460             ewrt             = r11*ewtabscale;
 461             ewitab           = ewrt;
 462             eweps            = ewrt-ewitab;
 463             ewitab           = 4*ewitab;
 464             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 465             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 466             felec            = qq11*rinv11*(rinvsq11-felec);
 467
 468             /* Update potential sums from outer loop */
 469             velecsum        += velec;
 470
 471             fscal            = felec;
 472
 473             /* Calculate temporary vectorial force */
 474             tx               = fscal*dx11;
 475             ty               = fscal*dy11;
 476             tz               = fscal*dz11;
 477
 478             /* Update vectorial force */
 479             fix1            += tx;
 480             fiy1            += ty;
 481             fiz1            += tz;
 482             f[j_coord_offset+DIM*1+XX] -= tx;
 483             f[j_coord_offset+DIM*1+YY] -= ty;
 484             f[j_coord_offset+DIM*1+ZZ] -= tz;
 485
 486             }
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             if (rsq12<rcutoff2)
 493             {
 494
 495             r12              = rsq12*rinv12;
 496
 497             /* EWALD ELECTROSTATICS */
 498
 499             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 500             ewrt             = r12*ewtabscale;
 501             ewitab           = ewrt;
 502             eweps            = ewrt-ewitab;
 503             ewitab           = 4*ewitab;
 504             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 505             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 506             felec            = qq12*rinv12*(rinvsq12-felec);
 507
 508             /* Update potential sums from outer loop */
 509             velecsum        += velec;
 510
 511             fscal            = felec;
 512
 513             /* Calculate temporary vectorial force */
 514             tx               = fscal*dx12;
 515             ty               = fscal*dy12;
 516             tz               = fscal*dz12;
 517
 518             /* Update vectorial force */
 519             fix1            += tx;
 520             fiy1            += ty;
 521             fiz1            += tz;
 522             f[j_coord_offset+DIM*2+XX] -= tx;
 523             f[j_coord_offset+DIM*2+YY] -= ty;
 524             f[j_coord_offset+DIM*2+ZZ] -= tz;
 525
 526             }
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             if (rsq20<rcutoff2)
 533             {
 534
 535             r20              = rsq20*rinv20;
 536
 537             /* EWALD ELECTROSTATICS */
 538
 539             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 540             ewrt             = r20*ewtabscale;
 541             ewitab           = ewrt;
 542             eweps            = ewrt-ewitab;
 543             ewitab           = 4*ewitab;
 544             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 545             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 546             felec            = qq20*rinv20*(rinvsq20-felec);
 547
 548             /* Update potential sums from outer loop */
 549             velecsum        += velec;
 550
 551             fscal            = felec;
 552
 553             /* Calculate temporary vectorial force */
 554             tx               = fscal*dx20;
 555             ty               = fscal*dy20;
 556             tz               = fscal*dz20;
 557
 558             /* Update vectorial force */
 559             fix2            += tx;
 560             fiy2            += ty;
 561             fiz2            += tz;
 562             f[j_coord_offset+DIM*0+XX] -= tx;
 563             f[j_coord_offset+DIM*0+YY] -= ty;
 564             f[j_coord_offset+DIM*0+ZZ] -= tz;
 565
 566             }
 567
 568             /**************************
 569              * CALCULATE INTERACTIONS *
 570              **************************/
 571
 572             if (rsq21<rcutoff2)
 573             {
 574
 575             r21              = rsq21*rinv21;
 576
 577             /* EWALD ELECTROSTATICS */
 578
 579             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 580             ewrt             = r21*ewtabscale;
 581             ewitab           = ewrt;
 582             eweps            = ewrt-ewitab;
 583             ewitab           = 4*ewitab;
 584             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 585             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 586             felec            = qq21*rinv21*(rinvsq21-felec);
 587
 588             /* Update potential sums from outer loop */
 589             velecsum        += velec;
 590
 591             fscal            = felec;
 592
 593             /* Calculate temporary vectorial force */
 594             tx               = fscal*dx21;
 595             ty               = fscal*dy21;
 596             tz               = fscal*dz21;
 597
 598             /* Update vectorial force */
 599             fix2            += tx;
 600             fiy2            += ty;
 601             fiz2            += tz;
 602             f[j_coord_offset+DIM*1+XX] -= tx;
 603             f[j_coord_offset+DIM*1+YY] -= ty;
 604             f[j_coord_offset+DIM*1+ZZ] -= tz;
 605
 606             }
 607
 608             /**************************
 609              * CALCULATE INTERACTIONS *
 610              **************************/
 611
 612             if (rsq22<rcutoff2)
 613             {
 614
 615             r22              = rsq22*rinv22;
 616
 617             /* EWALD ELECTROSTATICS */
 618
 619             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 620             ewrt             = r22*ewtabscale;
 621             ewitab           = ewrt;
 622             eweps            = ewrt-ewitab;
 623             ewitab           = 4*ewitab;
 624             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 625             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 626             felec            = qq22*rinv22*(rinvsq22-felec);
 627
 628             /* Update potential sums from outer loop */
 629             velecsum        += velec;
 630
 631             fscal            = felec;
 632
 633             /* Calculate temporary vectorial force */
 634             tx               = fscal*dx22;
 635             ty               = fscal*dy22;
 636             tz               = fscal*dz22;
 637
 638             /* Update vectorial force */
 639             fix2            += tx;
 640             fiy2            += ty;
 641             fiz2            += tz;
 642             f[j_coord_offset+DIM*2+XX] -= tx;
 643             f[j_coord_offset+DIM*2+YY] -= ty;
 644             f[j_coord_offset+DIM*2+ZZ] -= tz;
 645
 646             }
 647
 648             /* Inner loop uses 438 flops */
 649         }
 650         /* End of innermost loop */
 651
 652         tx = ty = tz = 0;
 653         f[i_coord_offset+DIM*0+XX] += fix0;
 654         f[i_coord_offset+DIM*0+YY] += fiy0;
 655         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 656         tx                         += fix0;
 657         ty                         += fiy0;
 658         tz                         += fiz0;
 659         f[i_coord_offset+DIM*1+XX] += fix1;
 660         f[i_coord_offset+DIM*1+YY] += fiy1;
 661         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 662         tx                         += fix1;
 663         ty                         += fiy1;
 664         tz                         += fiz1;
 665         f[i_coord_offset+DIM*2+XX] += fix2;
 666         f[i_coord_offset+DIM*2+YY] += fiy2;
 667         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 668         tx                         += fix2;
 669         ty                         += fiy2;
 670         tz                         += fiz2;
 671         fshift[i_shift_offset+XX]  += tx;
 672         fshift[i_shift_offset+YY]  += ty;
 673         fshift[i_shift_offset+ZZ]  += tz;
 674
 675         ggid                        = gid[iidx];
 676         /* Update potential energies */
 677         kernel_data->energygrp_elec[ggid] += velecsum;
 678         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 679
 680         /* Increment number of inner iterations */
 681         inneriter                  += j_index_end - j_index_start;
 682
 683         /* Outer loop uses 32 flops */
 684     }
 685
 686     /* Increment number of outer iterations */
 687     outeriter        += nri;
 688
 689     /* Update outer/inner flops */
 690
 691     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*438);
 692 }
 693 /*
 694  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwBhamSh_GeomW3W3_F_c
 695  * Electrostatics interaction: Ewald
 696  * VdW interaction:            Buckingham
 697  * Geometry:                   Water3-Water3
 698  * Calculate force/pot:        Force
 699  */
 700 void
 701 nb_kernel_ElecEwSh_VdwBhamSh_GeomW3W3_F_c
 702                     (t_nblist                    * gmx_restrict       nlist,
 703                      rvec                        * gmx_restrict          xx,
 704                      rvec                        * gmx_restrict          ff,
 705                      t_forcerec                  * gmx_restrict          fr,
 706                      t_mdatoms                   * gmx_restrict     mdatoms,
 707                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 708                      t_nrnb                      * gmx_restrict        nrnb)
 709 {
 710     int              i_shift_offset,i_coord_offset,j_coord_offset;
 711     int              j_index_start,j_index_end;
 712     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 713     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 714     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 715     real             *shiftvec,*fshift,*x,*f;
 716     int              vdwioffset0;
 717     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 718     int              vdwioffset1;
 719     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 720     int              vdwioffset2;
 721     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 722     int              vdwjidx0;
 723     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 724     int              vdwjidx1;
 725     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 726     int              vdwjidx2;
 727     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 728     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 729     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 730     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 731     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 732     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 733     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 734     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 735     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 736     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 737     real             velec,felec,velecsum,facel,crf,krf,krf2;
 738     real             *charge;
 739     int              nvdwtype;
 740     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 741     int              *vdwtype;
 742     real             *vdwparam;
 743     int              ewitab;
 744     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 745     real             *ewtab;
 746
 747     x                = xx[0];
 748     f                = ff[0];
 749
 750     nri              = nlist->nri;
 751     iinr             = nlist->iinr;
 752     jindex           = nlist->jindex;
 753     jjnr             = nlist->jjnr;
 754     shiftidx         = nlist->shift;
 755     gid              = nlist->gid;
 756     shiftvec         = fr->shift_vec[0];
 757     fshift           = fr->fshift[0];
 758     facel            = fr->epsfac;
 759     charge           = mdatoms->chargeA;
 760     nvdwtype         = fr->ntype;
 761     vdwparam         = fr->nbfp;
 762     vdwtype          = mdatoms->typeA;
 763
 764     sh_ewald         = fr->ic->sh_ewald;
 765     ewtab            = fr->ic->tabq_coul_F;
 766     ewtabscale       = fr->ic->tabq_scale;
 767     ewtabhalfspace   = 0.5/ewtabscale;
 768
 769     /* Setup water-specific parameters */
 770     inr              = nlist->iinr[0];
 771     iq0              = facel*charge[inr+0];
 772     iq1              = facel*charge[inr+1];
 773     iq2              = facel*charge[inr+2];
 774     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 775
 776     jq0              = charge[inr+0];
 777     jq1              = charge[inr+1];
 778     jq2              = charge[inr+2];
 779     vdwjidx0         = 3*vdwtype[inr+0];
 780     qq00             = iq0*jq0;
 781     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 782     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 783     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 784     qq01             = iq0*jq1;
 785     qq02             = iq0*jq2;
 786     qq10             = iq1*jq0;
 787     qq11             = iq1*jq1;
 788     qq12             = iq1*jq2;
 789     qq20             = iq2*jq0;
 790     qq21             = iq2*jq1;
 791     qq22             = iq2*jq2;
 792
 793     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 794     rcutoff          = fr->rcoulomb;
 795     rcutoff2         = rcutoff*rcutoff;
 796
 797     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 798     rvdw             = fr->rvdw;
 799
 800     outeriter        = 0;
 801     inneriter        = 0;
 802
 803     /* Start outer loop over neighborlists */
 804     for(iidx=0; iidx<nri; iidx++)
 805     {
 806         /* Load shift vector for this list */
 807         i_shift_offset   = DIM*shiftidx[iidx];
 808         shX              = shiftvec[i_shift_offset+XX];
 809         shY              = shiftvec[i_shift_offset+YY];
 810         shZ              = shiftvec[i_shift_offset+ZZ];
 811
 812         /* Load limits for loop over neighbors */
 813         j_index_start    = jindex[iidx];
 814         j_index_end      = jindex[iidx+1];
 815
 816         /* Get outer coordinate index */
 817         inr              = iinr[iidx];
 818         i_coord_offset   = DIM*inr;
 819
 820         /* Load i particle coords and add shift vector */
 821         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 822         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 823         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 824         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 825         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 826         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 827         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 828         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 829         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 830
 831         fix0             = 0.0;
 832         fiy0             = 0.0;
 833         fiz0             = 0.0;
 834         fix1             = 0.0;
 835         fiy1             = 0.0;
 836         fiz1             = 0.0;
 837         fix2             = 0.0;
 838         fiy2             = 0.0;
 839         fiz2             = 0.0;
 840
 841         /* Start inner kernel loop */
 842         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 843         {
 844             /* Get j neighbor index, and coordinate index */
 845             jnr              = jjnr[jidx];
 846             j_coord_offset   = DIM*jnr;
 847
 848             /* load j atom coordinates */
 849             jx0              = x[j_coord_offset+DIM*0+XX];
 850             jy0              = x[j_coord_offset+DIM*0+YY];
 851             jz0              = x[j_coord_offset+DIM*0+ZZ];
 852             jx1              = x[j_coord_offset+DIM*1+XX];
 853             jy1              = x[j_coord_offset+DIM*1+YY];
 854             jz1              = x[j_coord_offset+DIM*1+ZZ];
 855             jx2              = x[j_coord_offset+DIM*2+XX];
 856             jy2              = x[j_coord_offset+DIM*2+YY];
 857             jz2              = x[j_coord_offset+DIM*2+ZZ];
 858
 859             /* Calculate displacement vector */
 860             dx00             = ix0 - jx0;
 861             dy00             = iy0 - jy0;
 862             dz00             = iz0 - jz0;
 863             dx01             = ix0 - jx1;
 864             dy01             = iy0 - jy1;
 865             dz01             = iz0 - jz1;
 866             dx02             = ix0 - jx2;
 867             dy02             = iy0 - jy2;
 868             dz02             = iz0 - jz2;
 869             dx10             = ix1 - jx0;
 870             dy10             = iy1 - jy0;
 871             dz10             = iz1 - jz0;
 872             dx11             = ix1 - jx1;
 873             dy11             = iy1 - jy1;
 874             dz11             = iz1 - jz1;
 875             dx12             = ix1 - jx2;
 876             dy12             = iy1 - jy2;
 877             dz12             = iz1 - jz2;
 878             dx20             = ix2 - jx0;
 879             dy20             = iy2 - jy0;
 880             dz20             = iz2 - jz0;
 881             dx21             = ix2 - jx1;
 882             dy21             = iy2 - jy1;
 883             dz21             = iz2 - jz1;
 884             dx22             = ix2 - jx2;
 885             dy22             = iy2 - jy2;
 886             dz22             = iz2 - jz2;
 887
 888             /* Calculate squared distance and things based on it */
 889             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 890             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 891             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 892             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 893             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 894             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 895             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 896             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 897             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 898
 899             rinv00           = gmx_invsqrt(rsq00);
 900             rinv01           = gmx_invsqrt(rsq01);
 901             rinv02           = gmx_invsqrt(rsq02);
 902             rinv10           = gmx_invsqrt(rsq10);
 903             rinv11           = gmx_invsqrt(rsq11);
 904             rinv12           = gmx_invsqrt(rsq12);
 905             rinv20           = gmx_invsqrt(rsq20);
 906             rinv21           = gmx_invsqrt(rsq21);
 907             rinv22           = gmx_invsqrt(rsq22);
 908
 909             rinvsq00         = rinv00*rinv00;
 910             rinvsq01         = rinv01*rinv01;
 911             rinvsq02         = rinv02*rinv02;
 912             rinvsq10         = rinv10*rinv10;
 913             rinvsq11         = rinv11*rinv11;
 914             rinvsq12         = rinv12*rinv12;
 915             rinvsq20         = rinv20*rinv20;
 916             rinvsq21         = rinv21*rinv21;
 917             rinvsq22         = rinv22*rinv22;
 918
 919             /**************************
 920              * CALCULATE INTERACTIONS *
 921              **************************/
 922
 923             if (rsq00<rcutoff2)
 924             {
 925
 926             r00              = rsq00*rinv00;
 927
 928             /* EWALD ELECTROSTATICS */
 929
 930             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 931             ewrt             = r00*ewtabscale;
 932             ewitab           = ewrt;
 933             eweps            = ewrt-ewitab;
 934             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 935             felec            = qq00*rinv00*(rinvsq00-felec);
 936
 937             /* BUCKINGHAM DISPERSION/REPULSION */
 938             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 939             vvdw6            = c6_00*rinvsix;
 940             br               = cexp2_00*r00;
 941             vvdwexp          = cexp1_00*exp(-br);
 942             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 943
 944             fscal            = felec+fvdw;
 945
 946             /* Calculate temporary vectorial force */
 947             tx               = fscal*dx00;
 948             ty               = fscal*dy00;
 949             tz               = fscal*dz00;
 950
 951             /* Update vectorial force */
 952             fix0            += tx;
 953             fiy0            += ty;
 954             fiz0            += tz;
 955             f[j_coord_offset+DIM*0+XX] -= tx;
 956             f[j_coord_offset+DIM*0+YY] -= ty;
 957             f[j_coord_offset+DIM*0+ZZ] -= tz;
 958
 959             }
 960
 961             /**************************
 962              * CALCULATE INTERACTIONS *
 963              **************************/
 964
 965             if (rsq01<rcutoff2)
 966             {
 967
 968             r01              = rsq01*rinv01;
 969
 970             /* EWALD ELECTROSTATICS */
 971
 972             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 973             ewrt             = r01*ewtabscale;
 974             ewitab           = ewrt;
 975             eweps            = ewrt-ewitab;
 976             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 977             felec            = qq01*rinv01*(rinvsq01-felec);
 978
 979             fscal            = felec;
 980
 981             /* Calculate temporary vectorial force */
 982             tx               = fscal*dx01;
 983             ty               = fscal*dy01;
 984             tz               = fscal*dz01;
 985
 986             /* Update vectorial force */
 987             fix0            += tx;
 988             fiy0            += ty;
 989             fiz0            += tz;
 990             f[j_coord_offset+DIM*1+XX] -= tx;
 991             f[j_coord_offset+DIM*1+YY] -= ty;
 992             f[j_coord_offset+DIM*1+ZZ] -= tz;
 993
 994             }
 995
 996             /**************************
 997              * CALCULATE INTERACTIONS *
 998              **************************/
 999
1000             if (rsq02<rcutoff2)
1001             {
1002
1003             r02              = rsq02*rinv02;
1004
1005             /* EWALD ELECTROSTATICS */
1006
1007             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1008             ewrt             = r02*ewtabscale;
1009             ewitab           = ewrt;
1010             eweps            = ewrt-ewitab;
1011             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1012             felec            = qq02*rinv02*(rinvsq02-felec);
1013
1014             fscal            = felec;
1015
1016             /* Calculate temporary vectorial force */
1017             tx               = fscal*dx02;
1018             ty               = fscal*dy02;
1019             tz               = fscal*dz02;
1020
1021             /* Update vectorial force */
1022             fix0            += tx;
1023             fiy0            += ty;
1024             fiz0            += tz;
1025             f[j_coord_offset+DIM*2+XX] -= tx;
1026             f[j_coord_offset+DIM*2+YY] -= ty;
1027             f[j_coord_offset+DIM*2+ZZ] -= tz;
1028
1029             }
1030
1031             /**************************
1032              * CALCULATE INTERACTIONS *
1033              **************************/
1034
1035             if (rsq10<rcutoff2)
1036             {
1037
1038             r10              = rsq10*rinv10;
1039
1040             /* EWALD ELECTROSTATICS */
1041
1042             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1043             ewrt             = r10*ewtabscale;
1044             ewitab           = ewrt;
1045             eweps            = ewrt-ewitab;
1046             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1047             felec            = qq10*rinv10*(rinvsq10-felec);
1048
1049             fscal            = felec;
1050
1051             /* Calculate temporary vectorial force */
1052             tx               = fscal*dx10;
1053             ty               = fscal*dy10;
1054             tz               = fscal*dz10;
1055
1056             /* Update vectorial force */
1057             fix1            += tx;
1058             fiy1            += ty;
1059             fiz1            += tz;
1060             f[j_coord_offset+DIM*0+XX] -= tx;
1061             f[j_coord_offset+DIM*0+YY] -= ty;
1062             f[j_coord_offset+DIM*0+ZZ] -= tz;
1063
1064             }
1065
1066             /**************************
1067              * CALCULATE INTERACTIONS *
1068              **************************/
1069
1070             if (rsq11<rcutoff2)
1071             {
1072
1073             r11              = rsq11*rinv11;
1074
1075             /* EWALD ELECTROSTATICS */
1076
1077             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1078             ewrt             = r11*ewtabscale;
1079             ewitab           = ewrt;
1080             eweps            = ewrt-ewitab;
1081             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1082             felec            = qq11*rinv11*(rinvsq11-felec);
1083
1084             fscal            = felec;
1085
1086             /* Calculate temporary vectorial force */
1087             tx               = fscal*dx11;
1088             ty               = fscal*dy11;
1089             tz               = fscal*dz11;
1090
1091             /* Update vectorial force */
1092             fix1            += tx;
1093             fiy1            += ty;
1094             fiz1            += tz;
1095             f[j_coord_offset+DIM*1+XX] -= tx;
1096             f[j_coord_offset+DIM*1+YY] -= ty;
1097             f[j_coord_offset+DIM*1+ZZ] -= tz;
1098
1099             }
1100
1101             /**************************
1102              * CALCULATE INTERACTIONS *
1103              **************************/
1104
1105             if (rsq12<rcutoff2)
1106             {
1107
1108             r12              = rsq12*rinv12;
1109
1110             /* EWALD ELECTROSTATICS */
1111
1112             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1113             ewrt             = r12*ewtabscale;
1114             ewitab           = ewrt;
1115             eweps            = ewrt-ewitab;
1116             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1117             felec            = qq12*rinv12*(rinvsq12-felec);
1118
1119             fscal            = felec;
1120
1121             /* Calculate temporary vectorial force */
1122             tx               = fscal*dx12;
1123             ty               = fscal*dy12;
1124             tz               = fscal*dz12;
1125
1126             /* Update vectorial force */
1127             fix1            += tx;
1128             fiy1            += ty;
1129             fiz1            += tz;
1130             f[j_coord_offset+DIM*2+XX] -= tx;
1131             f[j_coord_offset+DIM*2+YY] -= ty;
1132             f[j_coord_offset+DIM*2+ZZ] -= tz;
1133
1134             }
1135
1136             /**************************
1137              * CALCULATE INTERACTIONS *
1138              **************************/
1139
1140             if (rsq20<rcutoff2)
1141             {
1142
1143             r20              = rsq20*rinv20;
1144
1145             /* EWALD ELECTROSTATICS */
1146
1147             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1148             ewrt             = r20*ewtabscale;
1149             ewitab           = ewrt;
1150             eweps            = ewrt-ewitab;
1151             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1152             felec            = qq20*rinv20*(rinvsq20-felec);
1153
1154             fscal            = felec;
1155
1156             /* Calculate temporary vectorial force */
1157             tx               = fscal*dx20;
1158             ty               = fscal*dy20;
1159             tz               = fscal*dz20;
1160
1161             /* Update vectorial force */
1162             fix2            += tx;
1163             fiy2            += ty;
1164             fiz2            += tz;
1165             f[j_coord_offset+DIM*0+XX] -= tx;
1166             f[j_coord_offset+DIM*0+YY] -= ty;
1167             f[j_coord_offset+DIM*0+ZZ] -= tz;
1168
1169             }
1170
1171             /**************************
1172              * CALCULATE INTERACTIONS *
1173              **************************/
1174
1175             if (rsq21<rcutoff2)
1176             {
1177
1178             r21              = rsq21*rinv21;
1179
1180             /* EWALD ELECTROSTATICS */
1181
1182             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1183             ewrt             = r21*ewtabscale;
1184             ewitab           = ewrt;
1185             eweps            = ewrt-ewitab;
1186             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1187             felec            = qq21*rinv21*(rinvsq21-felec);
1188
1189             fscal            = felec;
1190
1191             /* Calculate temporary vectorial force */
1192             tx               = fscal*dx21;
1193             ty               = fscal*dy21;
1194             tz               = fscal*dz21;
1195
1196             /* Update vectorial force */
1197             fix2            += tx;
1198             fiy2            += ty;
1199             fiz2            += tz;
1200             f[j_coord_offset+DIM*1+XX] -= tx;
1201             f[j_coord_offset+DIM*1+YY] -= ty;
1202             f[j_coord_offset+DIM*1+ZZ] -= tz;
1203
1204             }
1205
1206             /**************************
1207              * CALCULATE INTERACTIONS *
1208              **************************/
1209
1210             if (rsq22<rcutoff2)
1211             {
1212
1213             r22              = rsq22*rinv22;
1214
1215             /* EWALD ELECTROSTATICS */
1216
1217             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1218             ewrt             = r22*ewtabscale;
1219             ewitab           = ewrt;
1220             eweps            = ewrt-ewitab;
1221             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1222             felec            = qq22*rinv22*(rinvsq22-felec);
1223
1224             fscal            = felec;
1225
1226             /* Calculate temporary vectorial force */
1227             tx               = fscal*dx22;
1228             ty               = fscal*dy22;
1229             tz               = fscal*dz22;
1230
1231             /* Update vectorial force */
1232             fix2            += tx;
1233             fiy2            += ty;
1234             fiz2            += tz;
1235             f[j_coord_offset+DIM*2+XX] -= tx;
1236             f[j_coord_offset+DIM*2+YY] -= ty;
1237             f[j_coord_offset+DIM*2+ZZ] -= tz;
1238
1239             }
1240
1241             /* Inner loop uses 332 flops */
1242         }
1243         /* End of innermost loop */
1244
1245         tx = ty = tz = 0;
1246         f[i_coord_offset+DIM*0+XX] += fix0;
1247         f[i_coord_offset+DIM*0+YY] += fiy0;
1248         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1249         tx                         += fix0;
1250         ty                         += fiy0;
1251         tz                         += fiz0;
1252         f[i_coord_offset+DIM*1+XX] += fix1;
1253         f[i_coord_offset+DIM*1+YY] += fiy1;
1254         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1255         tx                         += fix1;
1256         ty                         += fiy1;
1257         tz                         += fiz1;
1258         f[i_coord_offset+DIM*2+XX] += fix2;
1259         f[i_coord_offset+DIM*2+YY] += fiy2;
1260         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1261         tx                         += fix2;
1262         ty                         += fiy2;
1263         tz                         += fiz2;
1264         fshift[i_shift_offset+XX]  += tx;
1265         fshift[i_shift_offset+YY]  += ty;
1266         fshift[i_shift_offset+ZZ]  += tz;
1267
1268         /* Increment number of inner iterations */
1269         inneriter                  += j_index_end - j_index_start;
1270
1271         /* Outer loop uses 30 flops */
1272     }
1273
1274     /* Increment number of outer iterations */
1275     outeriter        += nri;
1276
1277     /* Update outer/inner flops */
1278
1279     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*332);
1280 }