src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwNone_GeomW3W3_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwNone_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              vfitab;
  96     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  97     real             *vftab;
  98
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = fr->epsfac;
 111     charge           = mdatoms->chargeA;
 112
 113     vftab            = kernel_data->table_elec->data;
 114     vftabscale       = kernel_data->table_elec->scale;
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq0              = facel*charge[inr+0];
 119     iq1              = facel*charge[inr+1];
 120     iq2              = facel*charge[inr+2];
 121
 122     jq0              = charge[inr+0];
 123     jq1              = charge[inr+1];
 124     jq2              = charge[inr+2];
 125     qq00             = iq0*jq0;
 126     qq01             = iq0*jq1;
 127     qq02             = iq0*jq2;
 128     qq10             = iq1*jq0;
 129     qq11             = iq1*jq1;
 130     qq12             = iq1*jq2;
 131     qq20             = iq2*jq0;
 132     qq21             = iq2*jq1;
 133     qq22             = iq2*jq2;
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143         shX              = shiftvec[i_shift_offset+XX];
 144         shY              = shiftvec[i_shift_offset+YY];
 145         shZ              = shiftvec[i_shift_offset+ZZ];
 146
 147         /* Load limits for loop over neighbors */
 148         j_index_start    = jindex[iidx];
 149         j_index_end      = jindex[iidx+1];
 150
 151         /* Get outer coordinate index */
 152         inr              = iinr[iidx];
 153         i_coord_offset   = DIM*inr;
 154
 155         /* Load i particle coords and add shift vector */
 156         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 157         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 158         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 159         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 160         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 161         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 162         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 163         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 164         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 165
 166         fix0             = 0.0;
 167         fiy0             = 0.0;
 168         fiz0             = 0.0;
 169         fix1             = 0.0;
 170         fiy1             = 0.0;
 171         fiz1             = 0.0;
 172         fix2             = 0.0;
 173         fiy2             = 0.0;
 174         fiz2             = 0.0;
 175
 176         /* Reset potential sums */
 177         velecsum         = 0.0;
 178
 179         /* Start inner kernel loop */
 180         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 181         {
 182             /* Get j neighbor index, and coordinate index */
 183             jnr              = jjnr[jidx];
 184             j_coord_offset   = DIM*jnr;
 185
 186             /* load j atom coordinates */
 187             jx0              = x[j_coord_offset+DIM*0+XX];
 188             jy0              = x[j_coord_offset+DIM*0+YY];
 189             jz0              = x[j_coord_offset+DIM*0+ZZ];
 190             jx1              = x[j_coord_offset+DIM*1+XX];
 191             jy1              = x[j_coord_offset+DIM*1+YY];
 192             jz1              = x[j_coord_offset+DIM*1+ZZ];
 193             jx2              = x[j_coord_offset+DIM*2+XX];
 194             jy2              = x[j_coord_offset+DIM*2+YY];
 195             jz2              = x[j_coord_offset+DIM*2+ZZ];
 196
 197             /* Calculate displacement vector */
 198             dx00             = ix0 - jx0;
 199             dy00             = iy0 - jy0;
 200             dz00             = iz0 - jz0;
 201             dx01             = ix0 - jx1;
 202             dy01             = iy0 - jy1;
 203             dz01             = iz0 - jz1;
 204             dx02             = ix0 - jx2;
 205             dy02             = iy0 - jy2;
 206             dz02             = iz0 - jz2;
 207             dx10             = ix1 - jx0;
 208             dy10             = iy1 - jy0;
 209             dz10             = iz1 - jz0;
 210             dx11             = ix1 - jx1;
 211             dy11             = iy1 - jy1;
 212             dz11             = iz1 - jz1;
 213             dx12             = ix1 - jx2;
 214             dy12             = iy1 - jy2;
 215             dz12             = iz1 - jz2;
 216             dx20             = ix2 - jx0;
 217             dy20             = iy2 - jy0;
 218             dz20             = iz2 - jz0;
 219             dx21             = ix2 - jx1;
 220             dy21             = iy2 - jy1;
 221             dz21             = iz2 - jz1;
 222             dx22             = ix2 - jx2;
 223             dy22             = iy2 - jy2;
 224             dz22             = iz2 - jz2;
 225
 226             /* Calculate squared distance and things based on it */
 227             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 228             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 229             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 230             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 231             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 232             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 233             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 234             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 235             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 236
 237             rinv00           = gmx_invsqrt(rsq00);
 238             rinv01           = gmx_invsqrt(rsq01);
 239             rinv02           = gmx_invsqrt(rsq02);
 240             rinv10           = gmx_invsqrt(rsq10);
 241             rinv11           = gmx_invsqrt(rsq11);
 242             rinv12           = gmx_invsqrt(rsq12);
 243             rinv20           = gmx_invsqrt(rsq20);
 244             rinv21           = gmx_invsqrt(rsq21);
 245             rinv22           = gmx_invsqrt(rsq22);
 246
 247             /**************************
 248              * CALCULATE INTERACTIONS *
 249              **************************/
 250
 251             r00              = rsq00*rinv00;
 252
 253             /* Calculate table index by multiplying r with table scale and truncate to integer */
 254             rt               = r00*vftabscale;
 255             vfitab           = rt;
 256             vfeps            = rt-vfitab;
 257             vfitab           = 1*4*vfitab;
 258
 259             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 260             Y                = vftab[vfitab];
 261             F                = vftab[vfitab+1];
 262             Geps             = vfeps*vftab[vfitab+2];
 263             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 264             Fp               = F+Geps+Heps2;
 265             VV               = Y+vfeps*Fp;
 266             velec            = qq00*VV;
 267             FF               = Fp+Geps+2.0*Heps2;
 268             felec            = -qq00*FF*vftabscale*rinv00;
 269
 270             /* Update potential sums from outer loop */
 271             velecsum        += velec;
 272
 273             fscal            = felec;
 274
 275             /* Calculate temporary vectorial force */
 276             tx               = fscal*dx00;
 277             ty               = fscal*dy00;
 278             tz               = fscal*dz00;
 279
 280             /* Update vectorial force */
 281             fix0            += tx;
 282             fiy0            += ty;
 283             fiz0            += tz;
 284             f[j_coord_offset+DIM*0+XX] -= tx;
 285             f[j_coord_offset+DIM*0+YY] -= ty;
 286             f[j_coord_offset+DIM*0+ZZ] -= tz;
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             r01              = rsq01*rinv01;
 293
 294             /* Calculate table index by multiplying r with table scale and truncate to integer */
 295             rt               = r01*vftabscale;
 296             vfitab           = rt;
 297             vfeps            = rt-vfitab;
 298             vfitab           = 1*4*vfitab;
 299
 300             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 301             Y                = vftab[vfitab];
 302             F                = vftab[vfitab+1];
 303             Geps             = vfeps*vftab[vfitab+2];
 304             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 305             Fp               = F+Geps+Heps2;
 306             VV               = Y+vfeps*Fp;
 307             velec            = qq01*VV;
 308             FF               = Fp+Geps+2.0*Heps2;
 309             felec            = -qq01*FF*vftabscale*rinv01;
 310
 311             /* Update potential sums from outer loop */
 312             velecsum        += velec;
 313
 314             fscal            = felec;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = fscal*dx01;
 318             ty               = fscal*dy01;
 319             tz               = fscal*dz01;
 320
 321             /* Update vectorial force */
 322             fix0            += tx;
 323             fiy0            += ty;
 324             fiz0            += tz;
 325             f[j_coord_offset+DIM*1+XX] -= tx;
 326             f[j_coord_offset+DIM*1+YY] -= ty;
 327             f[j_coord_offset+DIM*1+ZZ] -= tz;
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             r02              = rsq02*rinv02;
 334
 335             /* Calculate table index by multiplying r with table scale and truncate to integer */
 336             rt               = r02*vftabscale;
 337             vfitab           = rt;
 338             vfeps            = rt-vfitab;
 339             vfitab           = 1*4*vfitab;
 340
 341             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 342             Y                = vftab[vfitab];
 343             F                = vftab[vfitab+1];
 344             Geps             = vfeps*vftab[vfitab+2];
 345             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 346             Fp               = F+Geps+Heps2;
 347             VV               = Y+vfeps*Fp;
 348             velec            = qq02*VV;
 349             FF               = Fp+Geps+2.0*Heps2;
 350             felec            = -qq02*FF*vftabscale*rinv02;
 351
 352             /* Update potential sums from outer loop */
 353             velecsum        += velec;
 354
 355             fscal            = felec;
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = fscal*dx02;
 359             ty               = fscal*dy02;
 360             tz               = fscal*dz02;
 361
 362             /* Update vectorial force */
 363             fix0            += tx;
 364             fiy0            += ty;
 365             fiz0            += tz;
 366             f[j_coord_offset+DIM*2+XX] -= tx;
 367             f[j_coord_offset+DIM*2+YY] -= ty;
 368             f[j_coord_offset+DIM*2+ZZ] -= tz;
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             r10              = rsq10*rinv10;
 375
 376             /* Calculate table index by multiplying r with table scale and truncate to integer */
 377             rt               = r10*vftabscale;
 378             vfitab           = rt;
 379             vfeps            = rt-vfitab;
 380             vfitab           = 1*4*vfitab;
 381
 382             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 383             Y                = vftab[vfitab];
 384             F                = vftab[vfitab+1];
 385             Geps             = vfeps*vftab[vfitab+2];
 386             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 387             Fp               = F+Geps+Heps2;
 388             VV               = Y+vfeps*Fp;
 389             velec            = qq10*VV;
 390             FF               = Fp+Geps+2.0*Heps2;
 391             felec            = -qq10*FF*vftabscale*rinv10;
 392
 393             /* Update potential sums from outer loop */
 394             velecsum        += velec;
 395
 396             fscal            = felec;
 397
 398             /* Calculate temporary vectorial force */
 399             tx               = fscal*dx10;
 400             ty               = fscal*dy10;
 401             tz               = fscal*dz10;
 402
 403             /* Update vectorial force */
 404             fix1            += tx;
 405             fiy1            += ty;
 406             fiz1            += tz;
 407             f[j_coord_offset+DIM*0+XX] -= tx;
 408             f[j_coord_offset+DIM*0+YY] -= ty;
 409             f[j_coord_offset+DIM*0+ZZ] -= tz;
 410
 411             /**************************
 412              * CALCULATE INTERACTIONS *
 413              **************************/
 414
 415             r11              = rsq11*rinv11;
 416
 417             /* Calculate table index by multiplying r with table scale and truncate to integer */
 418             rt               = r11*vftabscale;
 419             vfitab           = rt;
 420             vfeps            = rt-vfitab;
 421             vfitab           = 1*4*vfitab;
 422
 423             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 424             Y                = vftab[vfitab];
 425             F                = vftab[vfitab+1];
 426             Geps             = vfeps*vftab[vfitab+2];
 427             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 428             Fp               = F+Geps+Heps2;
 429             VV               = Y+vfeps*Fp;
 430             velec            = qq11*VV;
 431             FF               = Fp+Geps+2.0*Heps2;
 432             felec            = -qq11*FF*vftabscale*rinv11;
 433
 434             /* Update potential sums from outer loop */
 435             velecsum        += velec;
 436
 437             fscal            = felec;
 438
 439             /* Calculate temporary vectorial force */
 440             tx               = fscal*dx11;
 441             ty               = fscal*dy11;
 442             tz               = fscal*dz11;
 443
 444             /* Update vectorial force */
 445             fix1            += tx;
 446             fiy1            += ty;
 447             fiz1            += tz;
 448             f[j_coord_offset+DIM*1+XX] -= tx;
 449             f[j_coord_offset+DIM*1+YY] -= ty;
 450             f[j_coord_offset+DIM*1+ZZ] -= tz;
 451
 452             /**************************
 453              * CALCULATE INTERACTIONS *
 454              **************************/
 455
 456             r12              = rsq12*rinv12;
 457
 458             /* Calculate table index by multiplying r with table scale and truncate to integer */
 459             rt               = r12*vftabscale;
 460             vfitab           = rt;
 461             vfeps            = rt-vfitab;
 462             vfitab           = 1*4*vfitab;
 463
 464             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 465             Y                = vftab[vfitab];
 466             F                = vftab[vfitab+1];
 467             Geps             = vfeps*vftab[vfitab+2];
 468             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 469             Fp               = F+Geps+Heps2;
 470             VV               = Y+vfeps*Fp;
 471             velec            = qq12*VV;
 472             FF               = Fp+Geps+2.0*Heps2;
 473             felec            = -qq12*FF*vftabscale*rinv12;
 474
 475             /* Update potential sums from outer loop */
 476             velecsum        += velec;
 477
 478             fscal            = felec;
 479
 480             /* Calculate temporary vectorial force */
 481             tx               = fscal*dx12;
 482             ty               = fscal*dy12;
 483             tz               = fscal*dz12;
 484
 485             /* Update vectorial force */
 486             fix1            += tx;
 487             fiy1            += ty;
 488             fiz1            += tz;
 489             f[j_coord_offset+DIM*2+XX] -= tx;
 490             f[j_coord_offset+DIM*2+YY] -= ty;
 491             f[j_coord_offset+DIM*2+ZZ] -= tz;
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             r20              = rsq20*rinv20;
 498
 499             /* Calculate table index by multiplying r with table scale and truncate to integer */
 500             rt               = r20*vftabscale;
 501             vfitab           = rt;
 502             vfeps            = rt-vfitab;
 503             vfitab           = 1*4*vfitab;
 504
 505             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 506             Y                = vftab[vfitab];
 507             F                = vftab[vfitab+1];
 508             Geps             = vfeps*vftab[vfitab+2];
 509             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 510             Fp               = F+Geps+Heps2;
 511             VV               = Y+vfeps*Fp;
 512             velec            = qq20*VV;
 513             FF               = Fp+Geps+2.0*Heps2;
 514             felec            = -qq20*FF*vftabscale*rinv20;
 515
 516             /* Update potential sums from outer loop */
 517             velecsum        += velec;
 518
 519             fscal            = felec;
 520
 521             /* Calculate temporary vectorial force */
 522             tx               = fscal*dx20;
 523             ty               = fscal*dy20;
 524             tz               = fscal*dz20;
 525
 526             /* Update vectorial force */
 527             fix2            += tx;
 528             fiy2            += ty;
 529             fiz2            += tz;
 530             f[j_coord_offset+DIM*0+XX] -= tx;
 531             f[j_coord_offset+DIM*0+YY] -= ty;
 532             f[j_coord_offset+DIM*0+ZZ] -= tz;
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             r21              = rsq21*rinv21;
 539
 540             /* Calculate table index by multiplying r with table scale and truncate to integer */
 541             rt               = r21*vftabscale;
 542             vfitab           = rt;
 543             vfeps            = rt-vfitab;
 544             vfitab           = 1*4*vfitab;
 545
 546             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 547             Y                = vftab[vfitab];
 548             F                = vftab[vfitab+1];
 549             Geps             = vfeps*vftab[vfitab+2];
 550             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 551             Fp               = F+Geps+Heps2;
 552             VV               = Y+vfeps*Fp;
 553             velec            = qq21*VV;
 554             FF               = Fp+Geps+2.0*Heps2;
 555             felec            = -qq21*FF*vftabscale*rinv21;
 556
 557             /* Update potential sums from outer loop */
 558             velecsum        += velec;
 559
 560             fscal            = felec;
 561
 562             /* Calculate temporary vectorial force */
 563             tx               = fscal*dx21;
 564             ty               = fscal*dy21;
 565             tz               = fscal*dz21;
 566
 567             /* Update vectorial force */
 568             fix2            += tx;
 569             fiy2            += ty;
 570             fiz2            += tz;
 571             f[j_coord_offset+DIM*1+XX] -= tx;
 572             f[j_coord_offset+DIM*1+YY] -= ty;
 573             f[j_coord_offset+DIM*1+ZZ] -= tz;
 574
 575             /**************************
 576              * CALCULATE INTERACTIONS *
 577              **************************/
 578
 579             r22              = rsq22*rinv22;
 580
 581             /* Calculate table index by multiplying r with table scale and truncate to integer */
 582             rt               = r22*vftabscale;
 583             vfitab           = rt;
 584             vfeps            = rt-vfitab;
 585             vfitab           = 1*4*vfitab;
 586
 587             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 588             Y                = vftab[vfitab];
 589             F                = vftab[vfitab+1];
 590             Geps             = vfeps*vftab[vfitab+2];
 591             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 592             Fp               = F+Geps+Heps2;
 593             VV               = Y+vfeps*Fp;
 594             velec            = qq22*VV;
 595             FF               = Fp+Geps+2.0*Heps2;
 596             felec            = -qq22*FF*vftabscale*rinv22;
 597
 598             /* Update potential sums from outer loop */
 599             velecsum        += velec;
 600
 601             fscal            = felec;
 602
 603             /* Calculate temporary vectorial force */
 604             tx               = fscal*dx22;
 605             ty               = fscal*dy22;
 606             tz               = fscal*dz22;
 607
 608             /* Update vectorial force */
 609             fix2            += tx;
 610             fiy2            += ty;
 611             fiz2            += tz;
 612             f[j_coord_offset+DIM*2+XX] -= tx;
 613             f[j_coord_offset+DIM*2+YY] -= ty;
 614             f[j_coord_offset+DIM*2+ZZ] -= tz;
 615
 616             /* Inner loop uses 369 flops */
 617         }
 618         /* End of innermost loop */
 619
 620         tx = ty = tz = 0;
 621         f[i_coord_offset+DIM*0+XX] += fix0;
 622         f[i_coord_offset+DIM*0+YY] += fiy0;
 623         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 624         tx                         += fix0;
 625         ty                         += fiy0;
 626         tz                         += fiz0;
 627         f[i_coord_offset+DIM*1+XX] += fix1;
 628         f[i_coord_offset+DIM*1+YY] += fiy1;
 629         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 630         tx                         += fix1;
 631         ty                         += fiy1;
 632         tz                         += fiz1;
 633         f[i_coord_offset+DIM*2+XX] += fix2;
 634         f[i_coord_offset+DIM*2+YY] += fiy2;
 635         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 636         tx                         += fix2;
 637         ty                         += fiy2;
 638         tz                         += fiz2;
 639         fshift[i_shift_offset+XX]  += tx;
 640         fshift[i_shift_offset+YY]  += ty;
 641         fshift[i_shift_offset+ZZ]  += tz;
 642
 643         ggid                        = gid[iidx];
 644         /* Update potential energies */
 645         kernel_data->energygrp_elec[ggid] += velecsum;
 646
 647         /* Increment number of inner iterations */
 648         inneriter                  += j_index_end - j_index_start;
 649
 650         /* Outer loop uses 31 flops */
 651     }
 652
 653     /* Increment number of outer iterations */
 654     outeriter        += nri;
 655
 656     /* Update outer/inner flops */
 657
 658     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*369);
 659 }
 660 /*
 661  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_c
 662  * Electrostatics interaction: CubicSplineTable
 663  * VdW interaction:            None
 664  * Geometry:                   Water3-Water3
 665  * Calculate force/pot:        Force
 666  */
 667 void
 668 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_c
 669                     (t_nblist                    * gmx_restrict       nlist,
 670                      rvec                        * gmx_restrict          xx,
 671                      rvec                        * gmx_restrict          ff,
 672                      t_forcerec                  * gmx_restrict          fr,
 673                      t_mdatoms                   * gmx_restrict     mdatoms,
 674                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 675                      t_nrnb                      * gmx_restrict        nrnb)
 676 {
 677     int              i_shift_offset,i_coord_offset,j_coord_offset;
 678     int              j_index_start,j_index_end;
 679     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 680     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 681     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 682     real             *shiftvec,*fshift,*x,*f;
 683     int              vdwioffset0;
 684     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 685     int              vdwioffset1;
 686     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 687     int              vdwioffset2;
 688     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 689     int              vdwjidx0;
 690     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 691     int              vdwjidx1;
 692     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 693     int              vdwjidx2;
 694     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 695     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 696     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 697     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 698     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 699     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 700     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 701     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 702     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 703     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 704     real             velec,felec,velecsum,facel,crf,krf,krf2;
 705     real             *charge;
 706     int              vfitab;
 707     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 708     real             *vftab;
 709
 710     x                = xx[0];
 711     f                = ff[0];
 712
 713     nri              = nlist->nri;
 714     iinr             = nlist->iinr;
 715     jindex           = nlist->jindex;
 716     jjnr             = nlist->jjnr;
 717     shiftidx         = nlist->shift;
 718     gid              = nlist->gid;
 719     shiftvec         = fr->shift_vec[0];
 720     fshift           = fr->fshift[0];
 721     facel            = fr->epsfac;
 722     charge           = mdatoms->chargeA;
 723
 724     vftab            = kernel_data->table_elec->data;
 725     vftabscale       = kernel_data->table_elec->scale;
 726
 727     /* Setup water-specific parameters */
 728     inr              = nlist->iinr[0];
 729     iq0              = facel*charge[inr+0];
 730     iq1              = facel*charge[inr+1];
 731     iq2              = facel*charge[inr+2];
 732
 733     jq0              = charge[inr+0];
 734     jq1              = charge[inr+1];
 735     jq2              = charge[inr+2];
 736     qq00             = iq0*jq0;
 737     qq01             = iq0*jq1;
 738     qq02             = iq0*jq2;
 739     qq10             = iq1*jq0;
 740     qq11             = iq1*jq1;
 741     qq12             = iq1*jq2;
 742     qq20             = iq2*jq0;
 743     qq21             = iq2*jq1;
 744     qq22             = iq2*jq2;
 745
 746     outeriter        = 0;
 747     inneriter        = 0;
 748
 749     /* Start outer loop over neighborlists */
 750     for(iidx=0; iidx<nri; iidx++)
 751     {
 752         /* Load shift vector for this list */
 753         i_shift_offset   = DIM*shiftidx[iidx];
 754         shX              = shiftvec[i_shift_offset+XX];
 755         shY              = shiftvec[i_shift_offset+YY];
 756         shZ              = shiftvec[i_shift_offset+ZZ];
 757
 758         /* Load limits for loop over neighbors */
 759         j_index_start    = jindex[iidx];
 760         j_index_end      = jindex[iidx+1];
 761
 762         /* Get outer coordinate index */
 763         inr              = iinr[iidx];
 764         i_coord_offset   = DIM*inr;
 765
 766         /* Load i particle coords and add shift vector */
 767         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 768         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 769         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 770         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 771         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 772         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 773         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 774         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 775         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 776
 777         fix0             = 0.0;
 778         fiy0             = 0.0;
 779         fiz0             = 0.0;
 780         fix1             = 0.0;
 781         fiy1             = 0.0;
 782         fiz1             = 0.0;
 783         fix2             = 0.0;
 784         fiy2             = 0.0;
 785         fiz2             = 0.0;
 786
 787         /* Start inner kernel loop */
 788         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 789         {
 790             /* Get j neighbor index, and coordinate index */
 791             jnr              = jjnr[jidx];
 792             j_coord_offset   = DIM*jnr;
 793
 794             /* load j atom coordinates */
 795             jx0              = x[j_coord_offset+DIM*0+XX];
 796             jy0              = x[j_coord_offset+DIM*0+YY];
 797             jz0              = x[j_coord_offset+DIM*0+ZZ];
 798             jx1              = x[j_coord_offset+DIM*1+XX];
 799             jy1              = x[j_coord_offset+DIM*1+YY];
 800             jz1              = x[j_coord_offset+DIM*1+ZZ];
 801             jx2              = x[j_coord_offset+DIM*2+XX];
 802             jy2              = x[j_coord_offset+DIM*2+YY];
 803             jz2              = x[j_coord_offset+DIM*2+ZZ];
 804
 805             /* Calculate displacement vector */
 806             dx00             = ix0 - jx0;
 807             dy00             = iy0 - jy0;
 808             dz00             = iz0 - jz0;
 809             dx01             = ix0 - jx1;
 810             dy01             = iy0 - jy1;
 811             dz01             = iz0 - jz1;
 812             dx02             = ix0 - jx2;
 813             dy02             = iy0 - jy2;
 814             dz02             = iz0 - jz2;
 815             dx10             = ix1 - jx0;
 816             dy10             = iy1 - jy0;
 817             dz10             = iz1 - jz0;
 818             dx11             = ix1 - jx1;
 819             dy11             = iy1 - jy1;
 820             dz11             = iz1 - jz1;
 821             dx12             = ix1 - jx2;
 822             dy12             = iy1 - jy2;
 823             dz12             = iz1 - jz2;
 824             dx20             = ix2 - jx0;
 825             dy20             = iy2 - jy0;
 826             dz20             = iz2 - jz0;
 827             dx21             = ix2 - jx1;
 828             dy21             = iy2 - jy1;
 829             dz21             = iz2 - jz1;
 830             dx22             = ix2 - jx2;
 831             dy22             = iy2 - jy2;
 832             dz22             = iz2 - jz2;
 833
 834             /* Calculate squared distance and things based on it */
 835             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 836             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 837             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 838             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 839             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 840             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 841             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 842             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 843             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 844
 845             rinv00           = gmx_invsqrt(rsq00);
 846             rinv01           = gmx_invsqrt(rsq01);
 847             rinv02           = gmx_invsqrt(rsq02);
 848             rinv10           = gmx_invsqrt(rsq10);
 849             rinv11           = gmx_invsqrt(rsq11);
 850             rinv12           = gmx_invsqrt(rsq12);
 851             rinv20           = gmx_invsqrt(rsq20);
 852             rinv21           = gmx_invsqrt(rsq21);
 853             rinv22           = gmx_invsqrt(rsq22);
 854
 855             /**************************
 856              * CALCULATE INTERACTIONS *
 857              **************************/
 858
 859             r00              = rsq00*rinv00;
 860
 861             /* Calculate table index by multiplying r with table scale and truncate to integer */
 862             rt               = r00*vftabscale;
 863             vfitab           = rt;
 864             vfeps            = rt-vfitab;
 865             vfitab           = 1*4*vfitab;
 866
 867             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 868             F                = vftab[vfitab+1];
 869             Geps             = vfeps*vftab[vfitab+2];
 870             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 871             Fp               = F+Geps+Heps2;
 872             FF               = Fp+Geps+2.0*Heps2;
 873             felec            = -qq00*FF*vftabscale*rinv00;
 874
 875             fscal            = felec;
 876
 877             /* Calculate temporary vectorial force */
 878             tx               = fscal*dx00;
 879             ty               = fscal*dy00;
 880             tz               = fscal*dz00;
 881
 882             /* Update vectorial force */
 883             fix0            += tx;
 884             fiy0            += ty;
 885             fiz0            += tz;
 886             f[j_coord_offset+DIM*0+XX] -= tx;
 887             f[j_coord_offset+DIM*0+YY] -= ty;
 888             f[j_coord_offset+DIM*0+ZZ] -= tz;
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             r01              = rsq01*rinv01;
 895
 896             /* Calculate table index by multiplying r with table scale and truncate to integer */
 897             rt               = r01*vftabscale;
 898             vfitab           = rt;
 899             vfeps            = rt-vfitab;
 900             vfitab           = 1*4*vfitab;
 901
 902             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 903             F                = vftab[vfitab+1];
 904             Geps             = vfeps*vftab[vfitab+2];
 905             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 906             Fp               = F+Geps+Heps2;
 907             FF               = Fp+Geps+2.0*Heps2;
 908             felec            = -qq01*FF*vftabscale*rinv01;
 909
 910             fscal            = felec;
 911
 912             /* Calculate temporary vectorial force */
 913             tx               = fscal*dx01;
 914             ty               = fscal*dy01;
 915             tz               = fscal*dz01;
 916
 917             /* Update vectorial force */
 918             fix0            += tx;
 919             fiy0            += ty;
 920             fiz0            += tz;
 921             f[j_coord_offset+DIM*1+XX] -= tx;
 922             f[j_coord_offset+DIM*1+YY] -= ty;
 923             f[j_coord_offset+DIM*1+ZZ] -= tz;
 924
 925             /**************************
 926              * CALCULATE INTERACTIONS *
 927              **************************/
 928
 929             r02              = rsq02*rinv02;
 930
 931             /* Calculate table index by multiplying r with table scale and truncate to integer */
 932             rt               = r02*vftabscale;
 933             vfitab           = rt;
 934             vfeps            = rt-vfitab;
 935             vfitab           = 1*4*vfitab;
 936
 937             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 938             F                = vftab[vfitab+1];
 939             Geps             = vfeps*vftab[vfitab+2];
 940             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 941             Fp               = F+Geps+Heps2;
 942             FF               = Fp+Geps+2.0*Heps2;
 943             felec            = -qq02*FF*vftabscale*rinv02;
 944
 945             fscal            = felec;
 946
 947             /* Calculate temporary vectorial force */
 948             tx               = fscal*dx02;
 949             ty               = fscal*dy02;
 950             tz               = fscal*dz02;
 951
 952             /* Update vectorial force */
 953             fix0            += tx;
 954             fiy0            += ty;
 955             fiz0            += tz;
 956             f[j_coord_offset+DIM*2+XX] -= tx;
 957             f[j_coord_offset+DIM*2+YY] -= ty;
 958             f[j_coord_offset+DIM*2+ZZ] -= tz;
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             r10              = rsq10*rinv10;
 965
 966             /* Calculate table index by multiplying r with table scale and truncate to integer */
 967             rt               = r10*vftabscale;
 968             vfitab           = rt;
 969             vfeps            = rt-vfitab;
 970             vfitab           = 1*4*vfitab;
 971
 972             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 973             F                = vftab[vfitab+1];
 974             Geps             = vfeps*vftab[vfitab+2];
 975             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 976             Fp               = F+Geps+Heps2;
 977             FF               = Fp+Geps+2.0*Heps2;
 978             felec            = -qq10*FF*vftabscale*rinv10;
 979
 980             fscal            = felec;
 981
 982             /* Calculate temporary vectorial force */
 983             tx               = fscal*dx10;
 984             ty               = fscal*dy10;
 985             tz               = fscal*dz10;
 986
 987             /* Update vectorial force */
 988             fix1            += tx;
 989             fiy1            += ty;
 990             fiz1            += tz;
 991             f[j_coord_offset+DIM*0+XX] -= tx;
 992             f[j_coord_offset+DIM*0+YY] -= ty;
 993             f[j_coord_offset+DIM*0+ZZ] -= tz;
 994
 995             /**************************
 996              * CALCULATE INTERACTIONS *
 997              **************************/
 998
 999             r11              = rsq11*rinv11;
1000
1001             /* Calculate table index by multiplying r with table scale and truncate to integer */
1002             rt               = r11*vftabscale;
1003             vfitab           = rt;
1004             vfeps            = rt-vfitab;
1005             vfitab           = 1*4*vfitab;
1006
1007             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1008             F                = vftab[vfitab+1];
1009             Geps             = vfeps*vftab[vfitab+2];
1010             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1011             Fp               = F+Geps+Heps2;
1012             FF               = Fp+Geps+2.0*Heps2;
1013             felec            = -qq11*FF*vftabscale*rinv11;
1014
1015             fscal            = felec;
1016
1017             /* Calculate temporary vectorial force */
1018             tx               = fscal*dx11;
1019             ty               = fscal*dy11;
1020             tz               = fscal*dz11;
1021
1022             /* Update vectorial force */
1023             fix1            += tx;
1024             fiy1            += ty;
1025             fiz1            += tz;
1026             f[j_coord_offset+DIM*1+XX] -= tx;
1027             f[j_coord_offset+DIM*1+YY] -= ty;
1028             f[j_coord_offset+DIM*1+ZZ] -= tz;
1029
1030             /**************************
1031              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             r12              = rsq12*rinv12;
1035
1036             /* Calculate table index by multiplying r with table scale and truncate to integer */
1037             rt               = r12*vftabscale;
1038             vfitab           = rt;
1039             vfeps            = rt-vfitab;
1040             vfitab           = 1*4*vfitab;
1041
1042             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1043             F                = vftab[vfitab+1];
1044             Geps             = vfeps*vftab[vfitab+2];
1045             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1046             Fp               = F+Geps+Heps2;
1047             FF               = Fp+Geps+2.0*Heps2;
1048             felec            = -qq12*FF*vftabscale*rinv12;
1049
1050             fscal            = felec;
1051
1052             /* Calculate temporary vectorial force */
1053             tx               = fscal*dx12;
1054             ty               = fscal*dy12;
1055             tz               = fscal*dz12;
1056
1057             /* Update vectorial force */
1058             fix1            += tx;
1059             fiy1            += ty;
1060             fiz1            += tz;
1061             f[j_coord_offset+DIM*2+XX] -= tx;
1062             f[j_coord_offset+DIM*2+YY] -= ty;
1063             f[j_coord_offset+DIM*2+ZZ] -= tz;
1064
1065             /**************************
1066              * CALCULATE INTERACTIONS *
1067              **************************/
1068
1069             r20              = rsq20*rinv20;
1070
1071             /* Calculate table index by multiplying r with table scale and truncate to integer */
1072             rt               = r20*vftabscale;
1073             vfitab           = rt;
1074             vfeps            = rt-vfitab;
1075             vfitab           = 1*4*vfitab;
1076
1077             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1078             F                = vftab[vfitab+1];
1079             Geps             = vfeps*vftab[vfitab+2];
1080             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1081             Fp               = F+Geps+Heps2;
1082             FF               = Fp+Geps+2.0*Heps2;
1083             felec            = -qq20*FF*vftabscale*rinv20;
1084
1085             fscal            = felec;
1086
1087             /* Calculate temporary vectorial force */
1088             tx               = fscal*dx20;
1089             ty               = fscal*dy20;
1090             tz               = fscal*dz20;
1091
1092             /* Update vectorial force */
1093             fix2            += tx;
1094             fiy2            += ty;
1095             fiz2            += tz;
1096             f[j_coord_offset+DIM*0+XX] -= tx;
1097             f[j_coord_offset+DIM*0+YY] -= ty;
1098             f[j_coord_offset+DIM*0+ZZ] -= tz;
1099
1100             /**************************
1101              * CALCULATE INTERACTIONS *
1102              **************************/
1103
1104             r21              = rsq21*rinv21;
1105
1106             /* Calculate table index by multiplying r with table scale and truncate to integer */
1107             rt               = r21*vftabscale;
1108             vfitab           = rt;
1109             vfeps            = rt-vfitab;
1110             vfitab           = 1*4*vfitab;
1111
1112             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1113             F                = vftab[vfitab+1];
1114             Geps             = vfeps*vftab[vfitab+2];
1115             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1116             Fp               = F+Geps+Heps2;
1117             FF               = Fp+Geps+2.0*Heps2;
1118             felec            = -qq21*FF*vftabscale*rinv21;
1119
1120             fscal            = felec;
1121
1122             /* Calculate temporary vectorial force */
1123             tx               = fscal*dx21;
1124             ty               = fscal*dy21;
1125             tz               = fscal*dz21;
1126
1127             /* Update vectorial force */
1128             fix2            += tx;
1129             fiy2            += ty;
1130             fiz2            += tz;
1131             f[j_coord_offset+DIM*1+XX] -= tx;
1132             f[j_coord_offset+DIM*1+YY] -= ty;
1133             f[j_coord_offset+DIM*1+ZZ] -= tz;
1134
1135             /**************************
1136              * CALCULATE INTERACTIONS *
1137              **************************/
1138
1139             r22              = rsq22*rinv22;
1140
1141             /* Calculate table index by multiplying r with table scale and truncate to integer */
1142             rt               = r22*vftabscale;
1143             vfitab           = rt;
1144             vfeps            = rt-vfitab;
1145             vfitab           = 1*4*vfitab;
1146
1147             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1148             F                = vftab[vfitab+1];
1149             Geps             = vfeps*vftab[vfitab+2];
1150             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1151             Fp               = F+Geps+Heps2;
1152             FF               = Fp+Geps+2.0*Heps2;
1153             felec            = -qq22*FF*vftabscale*rinv22;
1154
1155             fscal            = felec;
1156
1157             /* Calculate temporary vectorial force */
1158             tx               = fscal*dx22;
1159             ty               = fscal*dy22;
1160             tz               = fscal*dz22;
1161
1162             /* Update vectorial force */
1163             fix2            += tx;
1164             fiy2            += ty;
1165             fiz2            += tz;
1166             f[j_coord_offset+DIM*2+XX] -= tx;
1167             f[j_coord_offset+DIM*2+YY] -= ty;
1168             f[j_coord_offset+DIM*2+ZZ] -= tz;
1169
1170             /* Inner loop uses 333 flops */
1171         }
1172         /* End of innermost loop */
1173
1174         tx = ty = tz = 0;
1175         f[i_coord_offset+DIM*0+XX] += fix0;
1176         f[i_coord_offset+DIM*0+YY] += fiy0;
1177         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1178         tx                         += fix0;
1179         ty                         += fiy0;
1180         tz                         += fiz0;
1181         f[i_coord_offset+DIM*1+XX] += fix1;
1182         f[i_coord_offset+DIM*1+YY] += fiy1;
1183         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1184         tx                         += fix1;
1185         ty                         += fiy1;
1186         tz                         += fiz1;
1187         f[i_coord_offset+DIM*2+XX] += fix2;
1188         f[i_coord_offset+DIM*2+YY] += fiy2;
1189         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1190         tx                         += fix2;
1191         ty                         += fiy2;
1192         tz                         += fiz2;
1193         fshift[i_shift_offset+XX]  += tx;
1194         fshift[i_shift_offset+YY]  += ty;
1195         fshift[i_shift_offset+ZZ]  += tz;
1196
1197         /* Increment number of inner iterations */
1198         inneriter                  += j_index_end - j_index_start;
1199
1200         /* Outer loop uses 30 flops */
1201     }
1202
1203     /* Increment number of outer iterations */
1204     outeriter        += nri;
1205
1206     /* Update outer/inner flops */
1207
1208     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*333);
1209 }