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