src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwCSTab_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  *
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  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_ElecEw_VdwCSTab_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwCSTab_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              vfitab;
 100     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 101     real             *vftab;
 102     int              ewitab;
 103     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 104     real             *ewtab;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = fr->epsfac;
 118     charge           = mdatoms->chargeA;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_vdw->data;
 124     vftabscale       = kernel_data->table_vdw->scale;
 125
 126     sh_ewald         = fr->ic->sh_ewald;
 127     ewtab            = fr->ic->tabq_coul_FDV0;
 128     ewtabscale       = fr->ic->tabq_scale;
 129     ewtabhalfspace   = 0.5/ewtabscale;
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq0              = facel*charge[inr+0];
 134     iq1              = facel*charge[inr+1];
 135     iq2              = facel*charge[inr+2];
 136     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 137
 138     jq0              = charge[inr+0];
 139     jq1              = charge[inr+1];
 140     jq2              = charge[inr+2];
 141     vdwjidx0         = 2*vdwtype[inr+0];
 142     qq00             = iq0*jq0;
 143     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 144     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 145     qq01             = iq0*jq1;
 146     qq02             = iq0*jq2;
 147     qq10             = iq1*jq0;
 148     qq11             = iq1*jq1;
 149     qq12             = iq1*jq2;
 150     qq20             = iq2*jq0;
 151     qq21             = iq2*jq1;
 152     qq22             = iq2*jq2;
 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             r00              = rsq00*rinv00;
 282
 283             /* Calculate table index by multiplying r with table scale and truncate to integer */
 284             rt               = r00*vftabscale;
 285             vfitab           = rt;
 286             vfeps            = rt-vfitab;
 287             vfitab           = 2*4*vfitab;
 288
 289             /* EWALD ELECTROSTATICS */
 290
 291             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 292             ewrt             = r00*ewtabscale;
 293             ewitab           = ewrt;
 294             eweps            = ewrt-ewitab;
 295             ewitab           = 4*ewitab;
 296             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 297             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 298             felec            = qq00*rinv00*(rinvsq00-felec);
 299
 300             /* CUBIC SPLINE TABLE DISPERSION */
 301             vfitab          += 0;
 302             Y                = vftab[vfitab];
 303             F                = vftab[vfitab+1];
 304             Geps             = vfeps*vftab[vfitab+2];
 305             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 306             Fp               = F+Geps+Heps2;
 307             VV               = Y+vfeps*Fp;
 308             vvdw6            = c6_00*VV;
 309             FF               = Fp+Geps+2.0*Heps2;
 310             fvdw6            = c6_00*FF;
 311
 312             /* CUBIC SPLINE TABLE REPULSION */
 313             Y                = vftab[vfitab+4];
 314             F                = vftab[vfitab+5];
 315             Geps             = vfeps*vftab[vfitab+6];
 316             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 317             Fp               = F+Geps+Heps2;
 318             VV               = Y+vfeps*Fp;
 319             vvdw12           = c12_00*VV;
 320             FF               = Fp+Geps+2.0*Heps2;
 321             fvdw12           = c12_00*FF;
 322             vvdw             = vvdw12+vvdw6;
 323             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 324
 325             /* Update potential sums from outer loop */
 326             velecsum        += velec;
 327             vvdwsum         += vvdw;
 328
 329             fscal            = felec+fvdw;
 330
 331             /* Calculate temporary vectorial force */
 332             tx               = fscal*dx00;
 333             ty               = fscal*dy00;
 334             tz               = fscal*dz00;
 335
 336             /* Update vectorial force */
 337             fix0            += tx;
 338             fiy0            += ty;
 339             fiz0            += tz;
 340             f[j_coord_offset+DIM*0+XX] -= tx;
 341             f[j_coord_offset+DIM*0+YY] -= ty;
 342             f[j_coord_offset+DIM*0+ZZ] -= tz;
 343
 344             /**************************
 345              * CALCULATE INTERACTIONS *
 346              **************************/
 347
 348             r01              = rsq01*rinv01;
 349
 350             /* EWALD ELECTROSTATICS */
 351
 352             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 353             ewrt             = r01*ewtabscale;
 354             ewitab           = ewrt;
 355             eweps            = ewrt-ewitab;
 356             ewitab           = 4*ewitab;
 357             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 358             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 359             felec            = qq01*rinv01*(rinvsq01-felec);
 360
 361             /* Update potential sums from outer loop */
 362             velecsum        += velec;
 363
 364             fscal            = felec;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = fscal*dx01;
 368             ty               = fscal*dy01;
 369             tz               = fscal*dz01;
 370
 371             /* Update vectorial force */
 372             fix0            += tx;
 373             fiy0            += ty;
 374             fiz0            += tz;
 375             f[j_coord_offset+DIM*1+XX] -= tx;
 376             f[j_coord_offset+DIM*1+YY] -= ty;
 377             f[j_coord_offset+DIM*1+ZZ] -= tz;
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             r02              = rsq02*rinv02;
 384
 385             /* EWALD ELECTROSTATICS */
 386
 387             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 388             ewrt             = r02*ewtabscale;
 389             ewitab           = ewrt;
 390             eweps            = ewrt-ewitab;
 391             ewitab           = 4*ewitab;
 392             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 393             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 394             felec            = qq02*rinv02*(rinvsq02-felec);
 395
 396             /* Update potential sums from outer loop */
 397             velecsum        += velec;
 398
 399             fscal            = felec;
 400
 401             /* Calculate temporary vectorial force */
 402             tx               = fscal*dx02;
 403             ty               = fscal*dy02;
 404             tz               = fscal*dz02;
 405
 406             /* Update vectorial force */
 407             fix0            += tx;
 408             fiy0            += ty;
 409             fiz0            += tz;
 410             f[j_coord_offset+DIM*2+XX] -= tx;
 411             f[j_coord_offset+DIM*2+YY] -= ty;
 412             f[j_coord_offset+DIM*2+ZZ] -= tz;
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             r10              = rsq10*rinv10;
 419
 420             /* EWALD ELECTROSTATICS */
 421
 422             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 423             ewrt             = r10*ewtabscale;
 424             ewitab           = ewrt;
 425             eweps            = ewrt-ewitab;
 426             ewitab           = 4*ewitab;
 427             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 428             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 429             felec            = qq10*rinv10*(rinvsq10-felec);
 430
 431             /* Update potential sums from outer loop */
 432             velecsum        += velec;
 433
 434             fscal            = felec;
 435
 436             /* Calculate temporary vectorial force */
 437             tx               = fscal*dx10;
 438             ty               = fscal*dy10;
 439             tz               = fscal*dz10;
 440
 441             /* Update vectorial force */
 442             fix1            += tx;
 443             fiy1            += ty;
 444             fiz1            += tz;
 445             f[j_coord_offset+DIM*0+XX] -= tx;
 446             f[j_coord_offset+DIM*0+YY] -= ty;
 447             f[j_coord_offset+DIM*0+ZZ] -= tz;
 448
 449             /**************************
 450              * CALCULATE INTERACTIONS *
 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-(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              * CALCULATE INTERACTIONS *
 486              **************************/
 487
 488             r12              = rsq12*rinv12;
 489
 490             /* EWALD ELECTROSTATICS */
 491
 492             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 493             ewrt             = r12*ewtabscale;
 494             ewitab           = ewrt;
 495             eweps            = ewrt-ewitab;
 496             ewitab           = 4*ewitab;
 497             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 498             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 499             felec            = qq12*rinv12*(rinvsq12-felec);
 500
 501             /* Update potential sums from outer loop */
 502             velecsum        += velec;
 503
 504             fscal            = felec;
 505
 506             /* Calculate temporary vectorial force */
 507             tx               = fscal*dx12;
 508             ty               = fscal*dy12;
 509             tz               = fscal*dz12;
 510
 511             /* Update vectorial force */
 512             fix1            += tx;
 513             fiy1            += ty;
 514             fiz1            += tz;
 515             f[j_coord_offset+DIM*2+XX] -= tx;
 516             f[j_coord_offset+DIM*2+YY] -= ty;
 517             f[j_coord_offset+DIM*2+ZZ] -= tz;
 518
 519             /**************************
 520              * CALCULATE INTERACTIONS *
 521              **************************/
 522
 523             r20              = rsq20*rinv20;
 524
 525             /* EWALD ELECTROSTATICS */
 526
 527             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 528             ewrt             = r20*ewtabscale;
 529             ewitab           = ewrt;
 530             eweps            = ewrt-ewitab;
 531             ewitab           = 4*ewitab;
 532             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 533             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 534             felec            = qq20*rinv20*(rinvsq20-felec);
 535
 536             /* Update potential sums from outer loop */
 537             velecsum        += velec;
 538
 539             fscal            = felec;
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = fscal*dx20;
 543             ty               = fscal*dy20;
 544             tz               = fscal*dz20;
 545
 546             /* Update vectorial force */
 547             fix2            += tx;
 548             fiy2            += ty;
 549             fiz2            += tz;
 550             f[j_coord_offset+DIM*0+XX] -= tx;
 551             f[j_coord_offset+DIM*0+YY] -= ty;
 552             f[j_coord_offset+DIM*0+ZZ] -= tz;
 553
 554             /**************************
 555              * CALCULATE INTERACTIONS *
 556              **************************/
 557
 558             r21              = rsq21*rinv21;
 559
 560             /* EWALD ELECTROSTATICS */
 561
 562             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 563             ewrt             = r21*ewtabscale;
 564             ewitab           = ewrt;
 565             eweps            = ewrt-ewitab;
 566             ewitab           = 4*ewitab;
 567             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 568             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 569             felec            = qq21*rinv21*(rinvsq21-felec);
 570
 571             /* Update potential sums from outer loop */
 572             velecsum        += velec;
 573
 574             fscal            = felec;
 575
 576             /* Calculate temporary vectorial force */
 577             tx               = fscal*dx21;
 578             ty               = fscal*dy21;
 579             tz               = fscal*dz21;
 580
 581             /* Update vectorial force */
 582             fix2            += tx;
 583             fiy2            += ty;
 584             fiz2            += tz;
 585             f[j_coord_offset+DIM*1+XX] -= tx;
 586             f[j_coord_offset+DIM*1+YY] -= ty;
 587             f[j_coord_offset+DIM*1+ZZ] -= tz;
 588
 589             /**************************
 590              * CALCULATE INTERACTIONS *
 591              **************************/
 592
 593             r22              = rsq22*rinv22;
 594
 595             /* EWALD ELECTROSTATICS */
 596
 597             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 598             ewrt             = r22*ewtabscale;
 599             ewitab           = ewrt;
 600             eweps            = ewrt-ewitab;
 601             ewitab           = 4*ewitab;
 602             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 603             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 604             felec            = qq22*rinv22*(rinvsq22-felec);
 605
 606             /* Update potential sums from outer loop */
 607             velecsum        += velec;
 608
 609             fscal            = felec;
 610
 611             /* Calculate temporary vectorial force */
 612             tx               = fscal*dx22;
 613             ty               = fscal*dy22;
 614             tz               = fscal*dz22;
 615
 616             /* Update vectorial force */
 617             fix2            += tx;
 618             fiy2            += ty;
 619             fiz2            += tz;
 620             f[j_coord_offset+DIM*2+XX] -= tx;
 621             f[j_coord_offset+DIM*2+YY] -= ty;
 622             f[j_coord_offset+DIM*2+ZZ] -= tz;
 623
 624             /* Inner loop uses 393 flops */
 625         }
 626         /* End of innermost loop */
 627
 628         tx = ty = tz = 0;
 629         f[i_coord_offset+DIM*0+XX] += fix0;
 630         f[i_coord_offset+DIM*0+YY] += fiy0;
 631         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 632         tx                         += fix0;
 633         ty                         += fiy0;
 634         tz                         += fiz0;
 635         f[i_coord_offset+DIM*1+XX] += fix1;
 636         f[i_coord_offset+DIM*1+YY] += fiy1;
 637         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 638         tx                         += fix1;
 639         ty                         += fiy1;
 640         tz                         += fiz1;
 641         f[i_coord_offset+DIM*2+XX] += fix2;
 642         f[i_coord_offset+DIM*2+YY] += fiy2;
 643         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 644         tx                         += fix2;
 645         ty                         += fiy2;
 646         tz                         += fiz2;
 647         fshift[i_shift_offset+XX]  += tx;
 648         fshift[i_shift_offset+YY]  += ty;
 649         fshift[i_shift_offset+ZZ]  += tz;
 650
 651         ggid                        = gid[iidx];
 652         /* Update potential energies */
 653         kernel_data->energygrp_elec[ggid] += velecsum;
 654         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 655
 656         /* Increment number of inner iterations */
 657         inneriter                  += j_index_end - j_index_start;
 658
 659         /* Outer loop uses 32 flops */
 660     }
 661
 662     /* Increment number of outer iterations */
 663     outeriter        += nri;
 664
 665     /* Update outer/inner flops */
 666
 667     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*393);
 668 }
 669 /*
 670  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_c
 671  * Electrostatics interaction: Ewald
 672  * VdW interaction:            CubicSplineTable
 673  * Geometry:                   Water3-Water3
 674  * Calculate force/pot:        Force
 675  */
 676 void
 677 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_c
 678                     (t_nblist                    * gmx_restrict       nlist,
 679                      rvec                        * gmx_restrict          xx,
 680                      rvec                        * gmx_restrict          ff,
 681                      t_forcerec                  * gmx_restrict          fr,
 682                      t_mdatoms                   * gmx_restrict     mdatoms,
 683                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 684                      t_nrnb                      * gmx_restrict        nrnb)
 685 {
 686     int              i_shift_offset,i_coord_offset,j_coord_offset;
 687     int              j_index_start,j_index_end;
 688     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 689     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 690     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 691     real             *shiftvec,*fshift,*x,*f;
 692     int              vdwioffset0;
 693     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 694     int              vdwioffset1;
 695     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 696     int              vdwioffset2;
 697     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 698     int              vdwjidx0;
 699     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 700     int              vdwjidx1;
 701     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 702     int              vdwjidx2;
 703     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 704     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 705     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 706     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 707     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 708     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 709     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 710     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 711     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 712     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 713     real             velec,felec,velecsum,facel,crf,krf,krf2;
 714     real             *charge;
 715     int              nvdwtype;
 716     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 717     int              *vdwtype;
 718     real             *vdwparam;
 719     int              vfitab;
 720     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 721     real             *vftab;
 722     int              ewitab;
 723     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 724     real             *ewtab;
 725
 726     x                = xx[0];
 727     f                = ff[0];
 728
 729     nri              = nlist->nri;
 730     iinr             = nlist->iinr;
 731     jindex           = nlist->jindex;
 732     jjnr             = nlist->jjnr;
 733     shiftidx         = nlist->shift;
 734     gid              = nlist->gid;
 735     shiftvec         = fr->shift_vec[0];
 736     fshift           = fr->fshift[0];
 737     facel            = fr->epsfac;
 738     charge           = mdatoms->chargeA;
 739     nvdwtype         = fr->ntype;
 740     vdwparam         = fr->nbfp;
 741     vdwtype          = mdatoms->typeA;
 742
 743     vftab            = kernel_data->table_vdw->data;
 744     vftabscale       = kernel_data->table_vdw->scale;
 745
 746     sh_ewald         = fr->ic->sh_ewald;
 747     ewtab            = fr->ic->tabq_coul_F;
 748     ewtabscale       = fr->ic->tabq_scale;
 749     ewtabhalfspace   = 0.5/ewtabscale;
 750
 751     /* Setup water-specific parameters */
 752     inr              = nlist->iinr[0];
 753     iq0              = facel*charge[inr+0];
 754     iq1              = facel*charge[inr+1];
 755     iq2              = facel*charge[inr+2];
 756     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 757
 758     jq0              = charge[inr+0];
 759     jq1              = charge[inr+1];
 760     jq2              = charge[inr+2];
 761     vdwjidx0         = 2*vdwtype[inr+0];
 762     qq00             = iq0*jq0;
 763     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 764     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 765     qq01             = iq0*jq1;
 766     qq02             = iq0*jq2;
 767     qq10             = iq1*jq0;
 768     qq11             = iq1*jq1;
 769     qq12             = iq1*jq2;
 770     qq20             = iq2*jq0;
 771     qq21             = iq2*jq1;
 772     qq22             = iq2*jq2;
 773
 774     outeriter        = 0;
 775     inneriter        = 0;
 776
 777     /* Start outer loop over neighborlists */
 778     for(iidx=0; iidx<nri; iidx++)
 779     {
 780         /* Load shift vector for this list */
 781         i_shift_offset   = DIM*shiftidx[iidx];
 782         shX              = shiftvec[i_shift_offset+XX];
 783         shY              = shiftvec[i_shift_offset+YY];
 784         shZ              = shiftvec[i_shift_offset+ZZ];
 785
 786         /* Load limits for loop over neighbors */
 787         j_index_start    = jindex[iidx];
 788         j_index_end      = jindex[iidx+1];
 789
 790         /* Get outer coordinate index */
 791         inr              = iinr[iidx];
 792         i_coord_offset   = DIM*inr;
 793
 794         /* Load i particle coords and add shift vector */
 795         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 796         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 797         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 798         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 799         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 800         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 801         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 802         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 803         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 804
 805         fix0             = 0.0;
 806         fiy0             = 0.0;
 807         fiz0             = 0.0;
 808         fix1             = 0.0;
 809         fiy1             = 0.0;
 810         fiz1             = 0.0;
 811         fix2             = 0.0;
 812         fiy2             = 0.0;
 813         fiz2             = 0.0;
 814
 815         /* Start inner kernel loop */
 816         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 817         {
 818             /* Get j neighbor index, and coordinate index */
 819             jnr              = jjnr[jidx];
 820             j_coord_offset   = DIM*jnr;
 821
 822             /* load j atom coordinates */
 823             jx0              = x[j_coord_offset+DIM*0+XX];
 824             jy0              = x[j_coord_offset+DIM*0+YY];
 825             jz0              = x[j_coord_offset+DIM*0+ZZ];
 826             jx1              = x[j_coord_offset+DIM*1+XX];
 827             jy1              = x[j_coord_offset+DIM*1+YY];
 828             jz1              = x[j_coord_offset+DIM*1+ZZ];
 829             jx2              = x[j_coord_offset+DIM*2+XX];
 830             jy2              = x[j_coord_offset+DIM*2+YY];
 831             jz2              = x[j_coord_offset+DIM*2+ZZ];
 832
 833             /* Calculate displacement vector */
 834             dx00             = ix0 - jx0;
 835             dy00             = iy0 - jy0;
 836             dz00             = iz0 - jz0;
 837             dx01             = ix0 - jx1;
 838             dy01             = iy0 - jy1;
 839             dz01             = iz0 - jz1;
 840             dx02             = ix0 - jx2;
 841             dy02             = iy0 - jy2;
 842             dz02             = iz0 - jz2;
 843             dx10             = ix1 - jx0;
 844             dy10             = iy1 - jy0;
 845             dz10             = iz1 - jz0;
 846             dx11             = ix1 - jx1;
 847             dy11             = iy1 - jy1;
 848             dz11             = iz1 - jz1;
 849             dx12             = ix1 - jx2;
 850             dy12             = iy1 - jy2;
 851             dz12             = iz1 - jz2;
 852             dx20             = ix2 - jx0;
 853             dy20             = iy2 - jy0;
 854             dz20             = iz2 - jz0;
 855             dx21             = ix2 - jx1;
 856             dy21             = iy2 - jy1;
 857             dz21             = iz2 - jz1;
 858             dx22             = ix2 - jx2;
 859             dy22             = iy2 - jy2;
 860             dz22             = iz2 - jz2;
 861
 862             /* Calculate squared distance and things based on it */
 863             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 864             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 865             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 866             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 867             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 868             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 869             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 870             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 871             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 872
 873             rinv00           = gmx_invsqrt(rsq00);
 874             rinv01           = gmx_invsqrt(rsq01);
 875             rinv02           = gmx_invsqrt(rsq02);
 876             rinv10           = gmx_invsqrt(rsq10);
 877             rinv11           = gmx_invsqrt(rsq11);
 878             rinv12           = gmx_invsqrt(rsq12);
 879             rinv20           = gmx_invsqrt(rsq20);
 880             rinv21           = gmx_invsqrt(rsq21);
 881             rinv22           = gmx_invsqrt(rsq22);
 882
 883             rinvsq00         = rinv00*rinv00;
 884             rinvsq01         = rinv01*rinv01;
 885             rinvsq02         = rinv02*rinv02;
 886             rinvsq10         = rinv10*rinv10;
 887             rinvsq11         = rinv11*rinv11;
 888             rinvsq12         = rinv12*rinv12;
 889             rinvsq20         = rinv20*rinv20;
 890             rinvsq21         = rinv21*rinv21;
 891             rinvsq22         = rinv22*rinv22;
 892
 893             /**************************
 894              * CALCULATE INTERACTIONS *
 895              **************************/
 896
 897             r00              = rsq00*rinv00;
 898
 899             /* Calculate table index by multiplying r with table scale and truncate to integer */
 900             rt               = r00*vftabscale;
 901             vfitab           = rt;
 902             vfeps            = rt-vfitab;
 903             vfitab           = 2*4*vfitab;
 904
 905             /* EWALD ELECTROSTATICS */
 906
 907             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 908             ewrt             = r00*ewtabscale;
 909             ewitab           = ewrt;
 910             eweps            = ewrt-ewitab;
 911             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 912             felec            = qq00*rinv00*(rinvsq00-felec);
 913
 914             /* CUBIC SPLINE TABLE DISPERSION */
 915             vfitab          += 0;
 916             F                = vftab[vfitab+1];
 917             Geps             = vfeps*vftab[vfitab+2];
 918             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 919             Fp               = F+Geps+Heps2;
 920             FF               = Fp+Geps+2.0*Heps2;
 921             fvdw6            = c6_00*FF;
 922
 923             /* CUBIC SPLINE TABLE REPULSION */
 924             F                = vftab[vfitab+5];
 925             Geps             = vfeps*vftab[vfitab+6];
 926             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 927             Fp               = F+Geps+Heps2;
 928             FF               = Fp+Geps+2.0*Heps2;
 929             fvdw12           = c12_00*FF;
 930             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 931
 932             fscal            = felec+fvdw;
 933
 934             /* Calculate temporary vectorial force */
 935             tx               = fscal*dx00;
 936             ty               = fscal*dy00;
 937             tz               = fscal*dz00;
 938
 939             /* Update vectorial force */
 940             fix0            += tx;
 941             fiy0            += ty;
 942             fiz0            += tz;
 943             f[j_coord_offset+DIM*0+XX] -= tx;
 944             f[j_coord_offset+DIM*0+YY] -= ty;
 945             f[j_coord_offset+DIM*0+ZZ] -= tz;
 946
 947             /**************************
 948              * CALCULATE INTERACTIONS *
 949              **************************/
 950
 951             r01              = rsq01*rinv01;
 952
 953             /* EWALD ELECTROSTATICS */
 954
 955             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 956             ewrt             = r01*ewtabscale;
 957             ewitab           = ewrt;
 958             eweps            = ewrt-ewitab;
 959             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 960             felec            = qq01*rinv01*(rinvsq01-felec);
 961
 962             fscal            = felec;
 963
 964             /* Calculate temporary vectorial force */
 965             tx               = fscal*dx01;
 966             ty               = fscal*dy01;
 967             tz               = fscal*dz01;
 968
 969             /* Update vectorial force */
 970             fix0            += tx;
 971             fiy0            += ty;
 972             fiz0            += tz;
 973             f[j_coord_offset+DIM*1+XX] -= tx;
 974             f[j_coord_offset+DIM*1+YY] -= ty;
 975             f[j_coord_offset+DIM*1+ZZ] -= tz;
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             r02              = rsq02*rinv02;
 982
 983             /* EWALD ELECTROSTATICS */
 984
 985             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 986             ewrt             = r02*ewtabscale;
 987             ewitab           = ewrt;
 988             eweps            = ewrt-ewitab;
 989             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 990             felec            = qq02*rinv02*(rinvsq02-felec);
 991
 992             fscal            = felec;
 993
 994             /* Calculate temporary vectorial force */
 995             tx               = fscal*dx02;
 996             ty               = fscal*dy02;
 997             tz               = fscal*dz02;
 998
 999             /* Update vectorial force */
1000             fix0            += tx;
1001             fiy0            += ty;
1002             fiz0            += tz;
1003             f[j_coord_offset+DIM*2+XX] -= tx;
1004             f[j_coord_offset+DIM*2+YY] -= ty;
1005             f[j_coord_offset+DIM*2+ZZ] -= tz;
1006
1007             /**************************
1008              * CALCULATE INTERACTIONS *
1009              **************************/
1010
1011             r10              = rsq10*rinv10;
1012
1013             /* EWALD ELECTROSTATICS */
1014
1015             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1016             ewrt             = r10*ewtabscale;
1017             ewitab           = ewrt;
1018             eweps            = ewrt-ewitab;
1019             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1020             felec            = qq10*rinv10*(rinvsq10-felec);
1021
1022             fscal            = felec;
1023
1024             /* Calculate temporary vectorial force */
1025             tx               = fscal*dx10;
1026             ty               = fscal*dy10;
1027             tz               = fscal*dz10;
1028
1029             /* Update vectorial force */
1030             fix1            += tx;
1031             fiy1            += ty;
1032             fiz1            += tz;
1033             f[j_coord_offset+DIM*0+XX] -= tx;
1034             f[j_coord_offset+DIM*0+YY] -= ty;
1035             f[j_coord_offset+DIM*0+ZZ] -= tz;
1036
1037             /**************************
1038              * CALCULATE INTERACTIONS *
1039              **************************/
1040
1041             r11              = rsq11*rinv11;
1042
1043             /* EWALD ELECTROSTATICS */
1044
1045             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1046             ewrt             = r11*ewtabscale;
1047             ewitab           = ewrt;
1048             eweps            = ewrt-ewitab;
1049             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1050             felec            = qq11*rinv11*(rinvsq11-felec);
1051
1052             fscal            = felec;
1053
1054             /* Calculate temporary vectorial force */
1055             tx               = fscal*dx11;
1056             ty               = fscal*dy11;
1057             tz               = fscal*dz11;
1058
1059             /* Update vectorial force */
1060             fix1            += tx;
1061             fiy1            += ty;
1062             fiz1            += tz;
1063             f[j_coord_offset+DIM*1+XX] -= tx;
1064             f[j_coord_offset+DIM*1+YY] -= ty;
1065             f[j_coord_offset+DIM*1+ZZ] -= tz;
1066
1067             /**************************
1068              * CALCULATE INTERACTIONS *
1069              **************************/
1070
1071             r12              = rsq12*rinv12;
1072
1073             /* EWALD ELECTROSTATICS */
1074
1075             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1076             ewrt             = r12*ewtabscale;
1077             ewitab           = ewrt;
1078             eweps            = ewrt-ewitab;
1079             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1080             felec            = qq12*rinv12*(rinvsq12-felec);
1081
1082             fscal            = felec;
1083
1084             /* Calculate temporary vectorial force */
1085             tx               = fscal*dx12;
1086             ty               = fscal*dy12;
1087             tz               = fscal*dz12;
1088
1089             /* Update vectorial force */
1090             fix1            += tx;
1091             fiy1            += ty;
1092             fiz1            += tz;
1093             f[j_coord_offset+DIM*2+XX] -= tx;
1094             f[j_coord_offset+DIM*2+YY] -= ty;
1095             f[j_coord_offset+DIM*2+ZZ] -= tz;
1096
1097             /**************************
1098              * CALCULATE INTERACTIONS *
1099              **************************/
1100
1101             r20              = rsq20*rinv20;
1102
1103             /* EWALD ELECTROSTATICS */
1104
1105             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106             ewrt             = r20*ewtabscale;
1107             ewitab           = ewrt;
1108             eweps            = ewrt-ewitab;
1109             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1110             felec            = qq20*rinv20*(rinvsq20-felec);
1111
1112             fscal            = felec;
1113
1114             /* Calculate temporary vectorial force */
1115             tx               = fscal*dx20;
1116             ty               = fscal*dy20;
1117             tz               = fscal*dz20;
1118
1119             /* Update vectorial force */
1120             fix2            += tx;
1121             fiy2            += ty;
1122             fiz2            += tz;
1123             f[j_coord_offset+DIM*0+XX] -= tx;
1124             f[j_coord_offset+DIM*0+YY] -= ty;
1125             f[j_coord_offset+DIM*0+ZZ] -= tz;
1126
1127             /**************************
1128              * CALCULATE INTERACTIONS *
1129              **************************/
1130
1131             r21              = rsq21*rinv21;
1132
1133             /* EWALD ELECTROSTATICS */
1134
1135             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136             ewrt             = r21*ewtabscale;
1137             ewitab           = ewrt;
1138             eweps            = ewrt-ewitab;
1139             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1140             felec            = qq21*rinv21*(rinvsq21-felec);
1141
1142             fscal            = felec;
1143
1144             /* Calculate temporary vectorial force */
1145             tx               = fscal*dx21;
1146             ty               = fscal*dy21;
1147             tz               = fscal*dz21;
1148
1149             /* Update vectorial force */
1150             fix2            += tx;
1151             fiy2            += ty;
1152             fiz2            += tz;
1153             f[j_coord_offset+DIM*1+XX] -= tx;
1154             f[j_coord_offset+DIM*1+YY] -= ty;
1155             f[j_coord_offset+DIM*1+ZZ] -= tz;
1156
1157             /**************************
1158              * CALCULATE INTERACTIONS *
1159              **************************/
1160
1161             r22              = rsq22*rinv22;
1162
1163             /* EWALD ELECTROSTATICS */
1164
1165             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1166             ewrt             = r22*ewtabscale;
1167             ewitab           = ewrt;
1168             eweps            = ewrt-ewitab;
1169             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1170             felec            = qq22*rinv22*(rinvsq22-felec);
1171
1172             fscal            = felec;
1173
1174             /* Calculate temporary vectorial force */
1175             tx               = fscal*dx22;
1176             ty               = fscal*dy22;
1177             tz               = fscal*dz22;
1178
1179             /* Update vectorial force */
1180             fix2            += tx;
1181             fiy2            += ty;
1182             fiz2            += tz;
1183             f[j_coord_offset+DIM*2+XX] -= tx;
1184             f[j_coord_offset+DIM*2+YY] -= ty;
1185             f[j_coord_offset+DIM*2+ZZ] -= tz;
1186
1187             /* Inner loop uses 322 flops */
1188         }
1189         /* End of innermost loop */
1190
1191         tx = ty = tz = 0;
1192         f[i_coord_offset+DIM*0+XX] += fix0;
1193         f[i_coord_offset+DIM*0+YY] += fiy0;
1194         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1195         tx                         += fix0;
1196         ty                         += fiy0;
1197         tz                         += fiz0;
1198         f[i_coord_offset+DIM*1+XX] += fix1;
1199         f[i_coord_offset+DIM*1+YY] += fiy1;
1200         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1201         tx                         += fix1;
1202         ty                         += fiy1;
1203         tz                         += fiz1;
1204         f[i_coord_offset+DIM*2+XX] += fix2;
1205         f[i_coord_offset+DIM*2+YY] += fiy2;
1206         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1207         tx                         += fix2;
1208         ty                         += fiy2;
1209         tz                         += fiz2;
1210         fshift[i_shift_offset+XX]  += tx;
1211         fshift[i_shift_offset+YY]  += ty;
1212         fshift[i_shift_offset+ZZ]  += tz;
1213
1214         /* Increment number of inner iterations */
1215         inneriter                  += j_index_end - j_index_start;
1216
1217         /* Outer loop uses 30 flops */
1218     }
1219
1220     /* Increment number of outer iterations */
1221     outeriter        += nri;
1222
1223     /* Update outer/inner flops */
1224
1225     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*322);
1226 }