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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            None
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     int              vdwjidx1;
  79     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2;
  81     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  84     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  85     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  86     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  87     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  88     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  89     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  90     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              vfitab;
  94     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  95     real             *vftab;
  96
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = fr->epsfac;
 109     charge           = mdatoms->chargeA;
 110
 111     vftab            = kernel_data->table_elec->data;
 112     vftabscale       = kernel_data->table_elec->scale;
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq0              = facel*charge[inr+0];
 117     iq1              = facel*charge[inr+1];
 118     iq2              = facel*charge[inr+2];
 119
 120     jq0              = charge[inr+0];
 121     jq1              = charge[inr+1];
 122     jq2              = charge[inr+2];
 123     qq00             = iq0*jq0;
 124     qq01             = iq0*jq1;
 125     qq02             = iq0*jq2;
 126     qq10             = iq1*jq0;
 127     qq11             = iq1*jq1;
 128     qq12             = iq1*jq2;
 129     qq20             = iq2*jq0;
 130     qq21             = iq2*jq1;
 131     qq22             = iq2*jq2;
 132
 133     outeriter        = 0;
 134     inneriter        = 0;
 135
 136     /* Start outer loop over neighborlists */
 137     for(iidx=0; iidx<nri; iidx++)
 138     {
 139         /* Load shift vector for this list */
 140         i_shift_offset   = DIM*shiftidx[iidx];
 141         shX              = shiftvec[i_shift_offset+XX];
 142         shY              = shiftvec[i_shift_offset+YY];
 143         shZ              = shiftvec[i_shift_offset+ZZ];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 155         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 156         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 157         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 158         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 159         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 160         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 161         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 162         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 163
 164         fix0             = 0.0;
 165         fiy0             = 0.0;
 166         fiz0             = 0.0;
 167         fix1             = 0.0;
 168         fiy1             = 0.0;
 169         fiz1             = 0.0;
 170         fix2             = 0.0;
 171         fiy2             = 0.0;
 172         fiz2             = 0.0;
 173
 174         /* Reset potential sums */
 175         velecsum         = 0.0;
 176
 177         /* Start inner kernel loop */
 178         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 179         {
 180             /* Get j neighbor index, and coordinate index */
 181             jnr              = jjnr[jidx];
 182             j_coord_offset   = DIM*jnr;
 183
 184             /* load j atom coordinates */
 185             jx0              = x[j_coord_offset+DIM*0+XX];
 186             jy0              = x[j_coord_offset+DIM*0+YY];
 187             jz0              = x[j_coord_offset+DIM*0+ZZ];
 188             jx1              = x[j_coord_offset+DIM*1+XX];
 189             jy1              = x[j_coord_offset+DIM*1+YY];
 190             jz1              = x[j_coord_offset+DIM*1+ZZ];
 191             jx2              = x[j_coord_offset+DIM*2+XX];
 192             jy2              = x[j_coord_offset+DIM*2+YY];
 193             jz2              = x[j_coord_offset+DIM*2+ZZ];
 194
 195             /* Calculate displacement vector */
 196             dx00             = ix0 - jx0;
 197             dy00             = iy0 - jy0;
 198             dz00             = iz0 - jz0;
 199             dx01             = ix0 - jx1;
 200             dy01             = iy0 - jy1;
 201             dz01             = iz0 - jz1;
 202             dx02             = ix0 - jx2;
 203             dy02             = iy0 - jy2;
 204             dz02             = iz0 - jz2;
 205             dx10             = ix1 - jx0;
 206             dy10             = iy1 - jy0;
 207             dz10             = iz1 - jz0;
 208             dx11             = ix1 - jx1;
 209             dy11             = iy1 - jy1;
 210             dz11             = iz1 - jz1;
 211             dx12             = ix1 - jx2;
 212             dy12             = iy1 - jy2;
 213             dz12             = iz1 - jz2;
 214             dx20             = ix2 - jx0;
 215             dy20             = iy2 - jy0;
 216             dz20             = iz2 - jz0;
 217             dx21             = ix2 - jx1;
 218             dy21             = iy2 - jy1;
 219             dz21             = iz2 - jz1;
 220             dx22             = ix2 - jx2;
 221             dy22             = iy2 - jy2;
 222             dz22             = iz2 - jz2;
 223
 224             /* Calculate squared distance and things based on it */
 225             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 226             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 227             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 228             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 229             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 230             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 231             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 232             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 233             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 234
 235             rinv00           = gmx_invsqrt(rsq00);
 236             rinv01           = gmx_invsqrt(rsq01);
 237             rinv02           = gmx_invsqrt(rsq02);
 238             rinv10           = gmx_invsqrt(rsq10);
 239             rinv11           = gmx_invsqrt(rsq11);
 240             rinv12           = gmx_invsqrt(rsq12);
 241             rinv20           = gmx_invsqrt(rsq20);
 242             rinv21           = gmx_invsqrt(rsq21);
 243             rinv22           = gmx_invsqrt(rsq22);
 244
 245             /**************************
 246              * CALCULATE INTERACTIONS *
 247              **************************/
 248
 249             r00              = rsq00*rinv00;
 250
 251             /* Calculate table index by multiplying r with table scale and truncate to integer */
 252             rt               = r00*vftabscale;
 253             vfitab           = rt;
 254             vfeps            = rt-vfitab;
 255             vfitab           = 1*4*vfitab;
 256
 257             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 258             Y                = vftab[vfitab];
 259             F                = vftab[vfitab+1];
 260             Geps             = vfeps*vftab[vfitab+2];
 261             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 262             Fp               = F+Geps+Heps2;
 263             VV               = Y+vfeps*Fp;
 264             velec            = qq00*VV;
 265             FF               = Fp+Geps+2.0*Heps2;
 266             felec            = -qq00*FF*vftabscale*rinv00;
 267
 268             /* Update potential sums from outer loop */
 269             velecsum        += velec;
 270
 271             fscal            = felec;
 272
 273             /* Calculate temporary vectorial force */
 274             tx               = fscal*dx00;
 275             ty               = fscal*dy00;
 276             tz               = fscal*dz00;
 277
 278             /* Update vectorial force */
 279             fix0            += tx;
 280             fiy0            += ty;
 281             fiz0            += tz;
 282             f[j_coord_offset+DIM*0+XX] -= tx;
 283             f[j_coord_offset+DIM*0+YY] -= ty;
 284             f[j_coord_offset+DIM*0+ZZ] -= tz;
 285
 286             /**************************
 287              * CALCULATE INTERACTIONS *
 288              **************************/
 289
 290             r01              = rsq01*rinv01;
 291
 292             /* Calculate table index by multiplying r with table scale and truncate to integer */
 293             rt               = r01*vftabscale;
 294             vfitab           = rt;
 295             vfeps            = rt-vfitab;
 296             vfitab           = 1*4*vfitab;
 297
 298             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 299             Y                = vftab[vfitab];
 300             F                = vftab[vfitab+1];
 301             Geps             = vfeps*vftab[vfitab+2];
 302             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 303             Fp               = F+Geps+Heps2;
 304             VV               = Y+vfeps*Fp;
 305             velec            = qq01*VV;
 306             FF               = Fp+Geps+2.0*Heps2;
 307             felec            = -qq01*FF*vftabscale*rinv01;
 308
 309             /* Update potential sums from outer loop */
 310             velecsum        += velec;
 311
 312             fscal            = felec;
 313
 314             /* Calculate temporary vectorial force */
 315             tx               = fscal*dx01;
 316             ty               = fscal*dy01;
 317             tz               = fscal*dz01;
 318
 319             /* Update vectorial force */
 320             fix0            += tx;
 321             fiy0            += ty;
 322             fiz0            += tz;
 323             f[j_coord_offset+DIM*1+XX] -= tx;
 324             f[j_coord_offset+DIM*1+YY] -= ty;
 325             f[j_coord_offset+DIM*1+ZZ] -= tz;
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             r02              = rsq02*rinv02;
 332
 333             /* Calculate table index by multiplying r with table scale and truncate to integer */
 334             rt               = r02*vftabscale;
 335             vfitab           = rt;
 336             vfeps            = rt-vfitab;
 337             vfitab           = 1*4*vfitab;
 338
 339             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 340             Y                = vftab[vfitab];
 341             F                = vftab[vfitab+1];
 342             Geps             = vfeps*vftab[vfitab+2];
 343             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 344             Fp               = F+Geps+Heps2;
 345             VV               = Y+vfeps*Fp;
 346             velec            = qq02*VV;
 347             FF               = Fp+Geps+2.0*Heps2;
 348             felec            = -qq02*FF*vftabscale*rinv02;
 349
 350             /* Update potential sums from outer loop */
 351             velecsum        += velec;
 352
 353             fscal            = felec;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = fscal*dx02;
 357             ty               = fscal*dy02;
 358             tz               = fscal*dz02;
 359
 360             /* Update vectorial force */
 361             fix0            += tx;
 362             fiy0            += ty;
 363             fiz0            += tz;
 364             f[j_coord_offset+DIM*2+XX] -= tx;
 365             f[j_coord_offset+DIM*2+YY] -= ty;
 366             f[j_coord_offset+DIM*2+ZZ] -= tz;
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             r10              = rsq10*rinv10;
 373
 374             /* Calculate table index by multiplying r with table scale and truncate to integer */
 375             rt               = r10*vftabscale;
 376             vfitab           = rt;
 377             vfeps            = rt-vfitab;
 378             vfitab           = 1*4*vfitab;
 379
 380             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 381             Y                = vftab[vfitab];
 382             F                = vftab[vfitab+1];
 383             Geps             = vfeps*vftab[vfitab+2];
 384             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 385             Fp               = F+Geps+Heps2;
 386             VV               = Y+vfeps*Fp;
 387             velec            = qq10*VV;
 388             FF               = Fp+Geps+2.0*Heps2;
 389             felec            = -qq10*FF*vftabscale*rinv10;
 390
 391             /* Update potential sums from outer loop */
 392             velecsum        += velec;
 393
 394             fscal            = felec;
 395
 396             /* Calculate temporary vectorial force */
 397             tx               = fscal*dx10;
 398             ty               = fscal*dy10;
 399             tz               = fscal*dz10;
 400
 401             /* Update vectorial force */
 402             fix1            += tx;
 403             fiy1            += ty;
 404             fiz1            += tz;
 405             f[j_coord_offset+DIM*0+XX] -= tx;
 406             f[j_coord_offset+DIM*0+YY] -= ty;
 407             f[j_coord_offset+DIM*0+ZZ] -= tz;
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             r11              = rsq11*rinv11;
 414
 415             /* Calculate table index by multiplying r with table scale and truncate to integer */
 416             rt               = r11*vftabscale;
 417             vfitab           = rt;
 418             vfeps            = rt-vfitab;
 419             vfitab           = 1*4*vfitab;
 420
 421             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 422             Y                = vftab[vfitab];
 423             F                = vftab[vfitab+1];
 424             Geps             = vfeps*vftab[vfitab+2];
 425             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 426             Fp               = F+Geps+Heps2;
 427             VV               = Y+vfeps*Fp;
 428             velec            = qq11*VV;
 429             FF               = Fp+Geps+2.0*Heps2;
 430             felec            = -qq11*FF*vftabscale*rinv11;
 431
 432             /* Update potential sums from outer loop */
 433             velecsum        += velec;
 434
 435             fscal            = felec;
 436
 437             /* Calculate temporary vectorial force */
 438             tx               = fscal*dx11;
 439             ty               = fscal*dy11;
 440             tz               = fscal*dz11;
 441
 442             /* Update vectorial force */
 443             fix1            += tx;
 444             fiy1            += ty;
 445             fiz1            += tz;
 446             f[j_coord_offset+DIM*1+XX] -= tx;
 447             f[j_coord_offset+DIM*1+YY] -= ty;
 448             f[j_coord_offset+DIM*1+ZZ] -= tz;
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             r12              = rsq12*rinv12;
 455
 456             /* Calculate table index by multiplying r with table scale and truncate to integer */
 457             rt               = r12*vftabscale;
 458             vfitab           = rt;
 459             vfeps            = rt-vfitab;
 460             vfitab           = 1*4*vfitab;
 461
 462             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 463             Y                = vftab[vfitab];
 464             F                = vftab[vfitab+1];
 465             Geps             = vfeps*vftab[vfitab+2];
 466             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 467             Fp               = F+Geps+Heps2;
 468             VV               = Y+vfeps*Fp;
 469             velec            = qq12*VV;
 470             FF               = Fp+Geps+2.0*Heps2;
 471             felec            = -qq12*FF*vftabscale*rinv12;
 472
 473             /* Update potential sums from outer loop */
 474             velecsum        += velec;
 475
 476             fscal            = felec;
 477
 478             /* Calculate temporary vectorial force */
 479             tx               = fscal*dx12;
 480             ty               = fscal*dy12;
 481             tz               = fscal*dz12;
 482
 483             /* Update vectorial force */
 484             fix1            += tx;
 485             fiy1            += ty;
 486             fiz1            += tz;
 487             f[j_coord_offset+DIM*2+XX] -= tx;
 488             f[j_coord_offset+DIM*2+YY] -= ty;
 489             f[j_coord_offset+DIM*2+ZZ] -= tz;
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             r20              = rsq20*rinv20;
 496
 497             /* Calculate table index by multiplying r with table scale and truncate to integer */
 498             rt               = r20*vftabscale;
 499             vfitab           = rt;
 500             vfeps            = rt-vfitab;
 501             vfitab           = 1*4*vfitab;
 502
 503             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 504             Y                = vftab[vfitab];
 505             F                = vftab[vfitab+1];
 506             Geps             = vfeps*vftab[vfitab+2];
 507             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 508             Fp               = F+Geps+Heps2;
 509             VV               = Y+vfeps*Fp;
 510             velec            = qq20*VV;
 511             FF               = Fp+Geps+2.0*Heps2;
 512             felec            = -qq20*FF*vftabscale*rinv20;
 513
 514             /* Update potential sums from outer loop */
 515             velecsum        += velec;
 516
 517             fscal            = felec;
 518
 519             /* Calculate temporary vectorial force */
 520             tx               = fscal*dx20;
 521             ty               = fscal*dy20;
 522             tz               = fscal*dz20;
 523
 524             /* Update vectorial force */
 525             fix2            += tx;
 526             fiy2            += ty;
 527             fiz2            += tz;
 528             f[j_coord_offset+DIM*0+XX] -= tx;
 529             f[j_coord_offset+DIM*0+YY] -= ty;
 530             f[j_coord_offset+DIM*0+ZZ] -= tz;
 531
 532             /**************************
 533              * CALCULATE INTERACTIONS *
 534              **************************/
 535
 536             r21              = rsq21*rinv21;
 537
 538             /* Calculate table index by multiplying r with table scale and truncate to integer */
 539             rt               = r21*vftabscale;
 540             vfitab           = rt;
 541             vfeps            = rt-vfitab;
 542             vfitab           = 1*4*vfitab;
 543
 544             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 545             Y                = vftab[vfitab];
 546             F                = vftab[vfitab+1];
 547             Geps             = vfeps*vftab[vfitab+2];
 548             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 549             Fp               = F+Geps+Heps2;
 550             VV               = Y+vfeps*Fp;
 551             velec            = qq21*VV;
 552             FF               = Fp+Geps+2.0*Heps2;
 553             felec            = -qq21*FF*vftabscale*rinv21;
 554
 555             /* Update potential sums from outer loop */
 556             velecsum        += velec;
 557
 558             fscal            = felec;
 559
 560             /* Calculate temporary vectorial force */
 561             tx               = fscal*dx21;
 562             ty               = fscal*dy21;
 563             tz               = fscal*dz21;
 564
 565             /* Update vectorial force */
 566             fix2            += tx;
 567             fiy2            += ty;
 568             fiz2            += tz;
 569             f[j_coord_offset+DIM*1+XX] -= tx;
 570             f[j_coord_offset+DIM*1+YY] -= ty;
 571             f[j_coord_offset+DIM*1+ZZ] -= tz;
 572
 573             /**************************
 574              * CALCULATE INTERACTIONS *
 575              **************************/
 576
 577             r22              = rsq22*rinv22;
 578
 579             /* Calculate table index by multiplying r with table scale and truncate to integer */
 580             rt               = r22*vftabscale;
 581             vfitab           = rt;
 582             vfeps            = rt-vfitab;
 583             vfitab           = 1*4*vfitab;
 584
 585             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 586             Y                = vftab[vfitab];
 587             F                = vftab[vfitab+1];
 588             Geps             = vfeps*vftab[vfitab+2];
 589             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 590             Fp               = F+Geps+Heps2;
 591             VV               = Y+vfeps*Fp;
 592             velec            = qq22*VV;
 593             FF               = Fp+Geps+2.0*Heps2;
 594             felec            = -qq22*FF*vftabscale*rinv22;
 595
 596             /* Update potential sums from outer loop */
 597             velecsum        += velec;
 598
 599             fscal            = felec;
 600
 601             /* Calculate temporary vectorial force */
 602             tx               = fscal*dx22;
 603             ty               = fscal*dy22;
 604             tz               = fscal*dz22;
 605
 606             /* Update vectorial force */
 607             fix2            += tx;
 608             fiy2            += ty;
 609             fiz2            += tz;
 610             f[j_coord_offset+DIM*2+XX] -= tx;
 611             f[j_coord_offset+DIM*2+YY] -= ty;
 612             f[j_coord_offset+DIM*2+ZZ] -= tz;
 613
 614             /* Inner loop uses 369 flops */
 615         }
 616         /* End of innermost loop */
 617
 618         tx = ty = tz = 0;
 619         f[i_coord_offset+DIM*0+XX] += fix0;
 620         f[i_coord_offset+DIM*0+YY] += fiy0;
 621         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 622         tx                         += fix0;
 623         ty                         += fiy0;
 624         tz                         += fiz0;
 625         f[i_coord_offset+DIM*1+XX] += fix1;
 626         f[i_coord_offset+DIM*1+YY] += fiy1;
 627         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 628         tx                         += fix1;
 629         ty                         += fiy1;
 630         tz                         += fiz1;
 631         f[i_coord_offset+DIM*2+XX] += fix2;
 632         f[i_coord_offset+DIM*2+YY] += fiy2;
 633         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 634         tx                         += fix2;
 635         ty                         += fiy2;
 636         tz                         += fiz2;
 637         fshift[i_shift_offset+XX]  += tx;
 638         fshift[i_shift_offset+YY]  += ty;
 639         fshift[i_shift_offset+ZZ]  += tz;
 640
 641         ggid                        = gid[iidx];
 642         /* Update potential energies */
 643         kernel_data->energygrp_elec[ggid] += velecsum;
 644
 645         /* Increment number of inner iterations */
 646         inneriter                  += j_index_end - j_index_start;
 647
 648         /* Outer loop uses 31 flops */
 649     }
 650
 651     /* Increment number of outer iterations */
 652     outeriter        += nri;
 653
 654     /* Update outer/inner flops */
 655
 656     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*369);
 657 }
 658 /*
 659  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_c
 660  * Electrostatics interaction: CubicSplineTable
 661  * VdW interaction:            None
 662  * Geometry:                   Water3-Water3
 663  * Calculate force/pot:        Force
 664  */
 665 void
 666 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_c
 667                     (t_nblist                    * gmx_restrict       nlist,
 668                      rvec                        * gmx_restrict          xx,
 669                      rvec                        * gmx_restrict          ff,
 670                      t_forcerec                  * gmx_restrict          fr,
 671                      t_mdatoms                   * gmx_restrict     mdatoms,
 672                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 673                      t_nrnb                      * gmx_restrict        nrnb)
 674 {
 675     int              i_shift_offset,i_coord_offset,j_coord_offset;
 676     int              j_index_start,j_index_end;
 677     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 678     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 679     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 680     real             *shiftvec,*fshift,*x,*f;
 681     int              vdwioffset0;
 682     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 683     int              vdwioffset1;
 684     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 685     int              vdwioffset2;
 686     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 687     int              vdwjidx0;
 688     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 689     int              vdwjidx1;
 690     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 691     int              vdwjidx2;
 692     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 693     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 694     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 695     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 696     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 697     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 698     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 699     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 700     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 701     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 702     real             velec,felec,velecsum,facel,crf,krf,krf2;
 703     real             *charge;
 704     int              vfitab;
 705     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 706     real             *vftab;
 707
 708     x                = xx[0];
 709     f                = ff[0];
 710
 711     nri              = nlist->nri;
 712     iinr             = nlist->iinr;
 713     jindex           = nlist->jindex;
 714     jjnr             = nlist->jjnr;
 715     shiftidx         = nlist->shift;
 716     gid              = nlist->gid;
 717     shiftvec         = fr->shift_vec[0];
 718     fshift           = fr->fshift[0];
 719     facel            = fr->epsfac;
 720     charge           = mdatoms->chargeA;
 721
 722     vftab            = kernel_data->table_elec->data;
 723     vftabscale       = kernel_data->table_elec->scale;
 724
 725     /* Setup water-specific parameters */
 726     inr              = nlist->iinr[0];
 727     iq0              = facel*charge[inr+0];
 728     iq1              = facel*charge[inr+1];
 729     iq2              = facel*charge[inr+2];
 730
 731     jq0              = charge[inr+0];
 732     jq1              = charge[inr+1];
 733     jq2              = charge[inr+2];
 734     qq00             = iq0*jq0;
 735     qq01             = iq0*jq1;
 736     qq02             = iq0*jq2;
 737     qq10             = iq1*jq0;
 738     qq11             = iq1*jq1;
 739     qq12             = iq1*jq2;
 740     qq20             = iq2*jq0;
 741     qq21             = iq2*jq1;
 742     qq22             = iq2*jq2;
 743
 744     outeriter        = 0;
 745     inneriter        = 0;
 746
 747     /* Start outer loop over neighborlists */
 748     for(iidx=0; iidx<nri; iidx++)
 749     {
 750         /* Load shift vector for this list */
 751         i_shift_offset   = DIM*shiftidx[iidx];
 752         shX              = shiftvec[i_shift_offset+XX];
 753         shY              = shiftvec[i_shift_offset+YY];
 754         shZ              = shiftvec[i_shift_offset+ZZ];
 755
 756         /* Load limits for loop over neighbors */
 757         j_index_start    = jindex[iidx];
 758         j_index_end      = jindex[iidx+1];
 759
 760         /* Get outer coordinate index */
 761         inr              = iinr[iidx];
 762         i_coord_offset   = DIM*inr;
 763
 764         /* Load i particle coords and add shift vector */
 765         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 766         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 767         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 768         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 769         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 770         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 771         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 772         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 773         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 774
 775         fix0             = 0.0;
 776         fiy0             = 0.0;
 777         fiz0             = 0.0;
 778         fix1             = 0.0;
 779         fiy1             = 0.0;
 780         fiz1             = 0.0;
 781         fix2             = 0.0;
 782         fiy2             = 0.0;
 783         fiz2             = 0.0;
 784
 785         /* Start inner kernel loop */
 786         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 787         {
 788             /* Get j neighbor index, and coordinate index */
 789             jnr              = jjnr[jidx];
 790             j_coord_offset   = DIM*jnr;
 791
 792             /* load j atom coordinates */
 793             jx0              = x[j_coord_offset+DIM*0+XX];
 794             jy0              = x[j_coord_offset+DIM*0+YY];
 795             jz0              = x[j_coord_offset+DIM*0+ZZ];
 796             jx1              = x[j_coord_offset+DIM*1+XX];
 797             jy1              = x[j_coord_offset+DIM*1+YY];
 798             jz1              = x[j_coord_offset+DIM*1+ZZ];
 799             jx2              = x[j_coord_offset+DIM*2+XX];
 800             jy2              = x[j_coord_offset+DIM*2+YY];
 801             jz2              = x[j_coord_offset+DIM*2+ZZ];
 802
 803             /* Calculate displacement vector */
 804             dx00             = ix0 - jx0;
 805             dy00             = iy0 - jy0;
 806             dz00             = iz0 - jz0;
 807             dx01             = ix0 - jx1;
 808             dy01             = iy0 - jy1;
 809             dz01             = iz0 - jz1;
 810             dx02             = ix0 - jx2;
 811             dy02             = iy0 - jy2;
 812             dz02             = iz0 - jz2;
 813             dx10             = ix1 - jx0;
 814             dy10             = iy1 - jy0;
 815             dz10             = iz1 - jz0;
 816             dx11             = ix1 - jx1;
 817             dy11             = iy1 - jy1;
 818             dz11             = iz1 - jz1;
 819             dx12             = ix1 - jx2;
 820             dy12             = iy1 - jy2;
 821             dz12             = iz1 - jz2;
 822             dx20             = ix2 - jx0;
 823             dy20             = iy2 - jy0;
 824             dz20             = iz2 - jz0;
 825             dx21             = ix2 - jx1;
 826             dy21             = iy2 - jy1;
 827             dz21             = iz2 - jz1;
 828             dx22             = ix2 - jx2;
 829             dy22             = iy2 - jy2;
 830             dz22             = iz2 - jz2;
 831
 832             /* Calculate squared distance and things based on it */
 833             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 834             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 835             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 836             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 837             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 838             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 839             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 840             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 841             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 842
 843             rinv00           = gmx_invsqrt(rsq00);
 844             rinv01           = gmx_invsqrt(rsq01);
 845             rinv02           = gmx_invsqrt(rsq02);
 846             rinv10           = gmx_invsqrt(rsq10);
 847             rinv11           = gmx_invsqrt(rsq11);
 848             rinv12           = gmx_invsqrt(rsq12);
 849             rinv20           = gmx_invsqrt(rsq20);
 850             rinv21           = gmx_invsqrt(rsq21);
 851             rinv22           = gmx_invsqrt(rsq22);
 852
 853             /**************************
 854              * CALCULATE INTERACTIONS *
 855              **************************/
 856
 857             r00              = rsq00*rinv00;
 858
 859             /* Calculate table index by multiplying r with table scale and truncate to integer */
 860             rt               = r00*vftabscale;
 861             vfitab           = rt;
 862             vfeps            = rt-vfitab;
 863             vfitab           = 1*4*vfitab;
 864
 865             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 866             F                = vftab[vfitab+1];
 867             Geps             = vfeps*vftab[vfitab+2];
 868             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 869             Fp               = F+Geps+Heps2;
 870             FF               = Fp+Geps+2.0*Heps2;
 871             felec            = -qq00*FF*vftabscale*rinv00;
 872
 873             fscal            = felec;
 874
 875             /* Calculate temporary vectorial force */
 876             tx               = fscal*dx00;
 877             ty               = fscal*dy00;
 878             tz               = fscal*dz00;
 879
 880             /* Update vectorial force */
 881             fix0            += tx;
 882             fiy0            += ty;
 883             fiz0            += tz;
 884             f[j_coord_offset+DIM*0+XX] -= tx;
 885             f[j_coord_offset+DIM*0+YY] -= ty;
 886             f[j_coord_offset+DIM*0+ZZ] -= tz;
 887
 888             /**************************
 889              * CALCULATE INTERACTIONS *
 890              **************************/
 891
 892             r01              = rsq01*rinv01;
 893
 894             /* Calculate table index by multiplying r with table scale and truncate to integer */
 895             rt               = r01*vftabscale;
 896             vfitab           = rt;
 897             vfeps            = rt-vfitab;
 898             vfitab           = 1*4*vfitab;
 899
 900             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 901             F                = vftab[vfitab+1];
 902             Geps             = vfeps*vftab[vfitab+2];
 903             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 904             Fp               = F+Geps+Heps2;
 905             FF               = Fp+Geps+2.0*Heps2;
 906             felec            = -qq01*FF*vftabscale*rinv01;
 907
 908             fscal            = felec;
 909
 910             /* Calculate temporary vectorial force */
 911             tx               = fscal*dx01;
 912             ty               = fscal*dy01;
 913             tz               = fscal*dz01;
 914
 915             /* Update vectorial force */
 916             fix0            += tx;
 917             fiy0            += ty;
 918             fiz0            += tz;
 919             f[j_coord_offset+DIM*1+XX] -= tx;
 920             f[j_coord_offset+DIM*1+YY] -= ty;
 921             f[j_coord_offset+DIM*1+ZZ] -= tz;
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             r02              = rsq02*rinv02;
 928
 929             /* Calculate table index by multiplying r with table scale and truncate to integer */
 930             rt               = r02*vftabscale;
 931             vfitab           = rt;
 932             vfeps            = rt-vfitab;
 933             vfitab           = 1*4*vfitab;
 934
 935             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 936             F                = vftab[vfitab+1];
 937             Geps             = vfeps*vftab[vfitab+2];
 938             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 939             Fp               = F+Geps+Heps2;
 940             FF               = Fp+Geps+2.0*Heps2;
 941             felec            = -qq02*FF*vftabscale*rinv02;
 942
 943             fscal            = felec;
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = fscal*dx02;
 947             ty               = fscal*dy02;
 948             tz               = fscal*dz02;
 949
 950             /* Update vectorial force */
 951             fix0            += tx;
 952             fiy0            += ty;
 953             fiz0            += tz;
 954             f[j_coord_offset+DIM*2+XX] -= tx;
 955             f[j_coord_offset+DIM*2+YY] -= ty;
 956             f[j_coord_offset+DIM*2+ZZ] -= tz;
 957
 958             /**************************
 959              * CALCULATE INTERACTIONS *
 960              **************************/
 961
 962             r10              = rsq10*rinv10;
 963
 964             /* Calculate table index by multiplying r with table scale and truncate to integer */
 965             rt               = r10*vftabscale;
 966             vfitab           = rt;
 967             vfeps            = rt-vfitab;
 968             vfitab           = 1*4*vfitab;
 969
 970             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 971             F                = vftab[vfitab+1];
 972             Geps             = vfeps*vftab[vfitab+2];
 973             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 974             Fp               = F+Geps+Heps2;
 975             FF               = Fp+Geps+2.0*Heps2;
 976             felec            = -qq10*FF*vftabscale*rinv10;
 977
 978             fscal            = felec;
 979
 980             /* Calculate temporary vectorial force */
 981             tx               = fscal*dx10;
 982             ty               = fscal*dy10;
 983             tz               = fscal*dz10;
 984
 985             /* Update vectorial force */
 986             fix1            += tx;
 987             fiy1            += ty;
 988             fiz1            += tz;
 989             f[j_coord_offset+DIM*0+XX] -= tx;
 990             f[j_coord_offset+DIM*0+YY] -= ty;
 991             f[j_coord_offset+DIM*0+ZZ] -= tz;
 992
 993             /**************************
 994              * CALCULATE INTERACTIONS *
 995              **************************/
 996
 997             r11              = rsq11*rinv11;
 998
 999             /* Calculate table index by multiplying r with table scale and truncate to integer */
1000             rt               = r11*vftabscale;
1001             vfitab           = rt;
1002             vfeps            = rt-vfitab;
1003             vfitab           = 1*4*vfitab;
1004
1005             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1006             F                = vftab[vfitab+1];
1007             Geps             = vfeps*vftab[vfitab+2];
1008             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1009             Fp               = F+Geps+Heps2;
1010             FF               = Fp+Geps+2.0*Heps2;
1011             felec            = -qq11*FF*vftabscale*rinv11;
1012
1013             fscal            = felec;
1014
1015             /* Calculate temporary vectorial force */
1016             tx               = fscal*dx11;
1017             ty               = fscal*dy11;
1018             tz               = fscal*dz11;
1019
1020             /* Update vectorial force */
1021             fix1            += tx;
1022             fiy1            += ty;
1023             fiz1            += tz;
1024             f[j_coord_offset+DIM*1+XX] -= tx;
1025             f[j_coord_offset+DIM*1+YY] -= ty;
1026             f[j_coord_offset+DIM*1+ZZ] -= tz;
1027
1028             /**************************
1029              * CALCULATE INTERACTIONS *
1030              **************************/
1031
1032             r12              = rsq12*rinv12;
1033
1034             /* Calculate table index by multiplying r with table scale and truncate to integer */
1035             rt               = r12*vftabscale;
1036             vfitab           = rt;
1037             vfeps            = rt-vfitab;
1038             vfitab           = 1*4*vfitab;
1039
1040             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1041             F                = vftab[vfitab+1];
1042             Geps             = vfeps*vftab[vfitab+2];
1043             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1044             Fp               = F+Geps+Heps2;
1045             FF               = Fp+Geps+2.0*Heps2;
1046             felec            = -qq12*FF*vftabscale*rinv12;
1047
1048             fscal            = felec;
1049
1050             /* Calculate temporary vectorial force */
1051             tx               = fscal*dx12;
1052             ty               = fscal*dy12;
1053             tz               = fscal*dz12;
1054
1055             /* Update vectorial force */
1056             fix1            += tx;
1057             fiy1            += ty;
1058             fiz1            += tz;
1059             f[j_coord_offset+DIM*2+XX] -= tx;
1060             f[j_coord_offset+DIM*2+YY] -= ty;
1061             f[j_coord_offset+DIM*2+ZZ] -= tz;
1062
1063             /**************************
1064              * CALCULATE INTERACTIONS *
1065              **************************/
1066
1067             r20              = rsq20*rinv20;
1068
1069             /* Calculate table index by multiplying r with table scale and truncate to integer */
1070             rt               = r20*vftabscale;
1071             vfitab           = rt;
1072             vfeps            = rt-vfitab;
1073             vfitab           = 1*4*vfitab;
1074
1075             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1076             F                = vftab[vfitab+1];
1077             Geps             = vfeps*vftab[vfitab+2];
1078             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1079             Fp               = F+Geps+Heps2;
1080             FF               = Fp+Geps+2.0*Heps2;
1081             felec            = -qq20*FF*vftabscale*rinv20;
1082
1083             fscal            = felec;
1084
1085             /* Calculate temporary vectorial force */
1086             tx               = fscal*dx20;
1087             ty               = fscal*dy20;
1088             tz               = fscal*dz20;
1089
1090             /* Update vectorial force */
1091             fix2            += tx;
1092             fiy2            += ty;
1093             fiz2            += tz;
1094             f[j_coord_offset+DIM*0+XX] -= tx;
1095             f[j_coord_offset+DIM*0+YY] -= ty;
1096             f[j_coord_offset+DIM*0+ZZ] -= tz;
1097
1098             /**************************
1099              * CALCULATE INTERACTIONS *
1100              **************************/
1101
1102             r21              = rsq21*rinv21;
1103
1104             /* Calculate table index by multiplying r with table scale and truncate to integer */
1105             rt               = r21*vftabscale;
1106             vfitab           = rt;
1107             vfeps            = rt-vfitab;
1108             vfitab           = 1*4*vfitab;
1109
1110             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1111             F                = vftab[vfitab+1];
1112             Geps             = vfeps*vftab[vfitab+2];
1113             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1114             Fp               = F+Geps+Heps2;
1115             FF               = Fp+Geps+2.0*Heps2;
1116             felec            = -qq21*FF*vftabscale*rinv21;
1117
1118             fscal            = felec;
1119
1120             /* Calculate temporary vectorial force */
1121             tx               = fscal*dx21;
1122             ty               = fscal*dy21;
1123             tz               = fscal*dz21;
1124
1125             /* Update vectorial force */
1126             fix2            += tx;
1127             fiy2            += ty;
1128             fiz2            += tz;
1129             f[j_coord_offset+DIM*1+XX] -= tx;
1130             f[j_coord_offset+DIM*1+YY] -= ty;
1131             f[j_coord_offset+DIM*1+ZZ] -= tz;
1132
1133             /**************************
1134              * CALCULATE INTERACTIONS *
1135              **************************/
1136
1137             r22              = rsq22*rinv22;
1138
1139             /* Calculate table index by multiplying r with table scale and truncate to integer */
1140             rt               = r22*vftabscale;
1141             vfitab           = rt;
1142             vfeps            = rt-vfitab;
1143             vfitab           = 1*4*vfitab;
1144
1145             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1146             F                = vftab[vfitab+1];
1147             Geps             = vfeps*vftab[vfitab+2];
1148             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1149             Fp               = F+Geps+Heps2;
1150             FF               = Fp+Geps+2.0*Heps2;
1151             felec            = -qq22*FF*vftabscale*rinv22;
1152
1153             fscal            = felec;
1154
1155             /* Calculate temporary vectorial force */
1156             tx               = fscal*dx22;
1157             ty               = fscal*dy22;
1158             tz               = fscal*dz22;
1159
1160             /* Update vectorial force */
1161             fix2            += tx;
1162             fiy2            += ty;
1163             fiz2            += tz;
1164             f[j_coord_offset+DIM*2+XX] -= tx;
1165             f[j_coord_offset+DIM*2+YY] -= ty;
1166             f[j_coord_offset+DIM*2+ZZ] -= tz;
1167
1168             /* Inner loop uses 333 flops */
1169         }
1170         /* End of innermost loop */
1171
1172         tx = ty = tz = 0;
1173         f[i_coord_offset+DIM*0+XX] += fix0;
1174         f[i_coord_offset+DIM*0+YY] += fiy0;
1175         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1176         tx                         += fix0;
1177         ty                         += fiy0;
1178         tz                         += fiz0;
1179         f[i_coord_offset+DIM*1+XX] += fix1;
1180         f[i_coord_offset+DIM*1+YY] += fiy1;
1181         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1182         tx                         += fix1;
1183         ty                         += fiy1;
1184         tz                         += fiz1;
1185         f[i_coord_offset+DIM*2+XX] += fix2;
1186         f[i_coord_offset+DIM*2+YY] += fiy2;
1187         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1188         tx                         += fix2;
1189         ty                         += fiy2;
1190         tz                         += fiz2;
1191         fshift[i_shift_offset+XX]  += tx;
1192         fshift[i_shift_offset+YY]  += ty;
1193         fshift[i_shift_offset+ZZ]  += tz;
1194
1195         /* Increment number of inner iterations */
1196         inneriter                  += j_index_end - j_index_start;
1197
1198         /* Outer loop uses 30 flops */
1199     }
1200
1201     /* Increment number of outer iterations */
1202     outeriter        += nri;
1203
1204     /* Update outer/inner flops */
1205
1206     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*333);
1207 }