src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwNone_GeomW4W4_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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW4W4_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            None
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwNone_GeomW4W4_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              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              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  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     int              vdwjidx3;
  83     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  84     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  85     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  86     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  87     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  88     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  89     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  90     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  91     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  92     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  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     iq1              = facel*charge[inr+1];
 119     iq2              = facel*charge[inr+2];
 120     iq3              = facel*charge[inr+3];
 121
 122     jq1              = charge[inr+1];
 123     jq2              = charge[inr+2];
 124     jq3              = charge[inr+3];
 125     qq11             = iq1*jq1;
 126     qq12             = iq1*jq2;
 127     qq13             = iq1*jq3;
 128     qq21             = iq2*jq1;
 129     qq22             = iq2*jq2;
 130     qq23             = iq2*jq3;
 131     qq31             = iq3*jq1;
 132     qq32             = iq3*jq2;
 133     qq33             = iq3*jq3;
 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         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 157         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 158         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 159         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 160         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 161         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 162         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 163         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 164         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 165
 166         fix1             = 0.0;
 167         fiy1             = 0.0;
 168         fiz1             = 0.0;
 169         fix2             = 0.0;
 170         fiy2             = 0.0;
 171         fiz2             = 0.0;
 172         fix3             = 0.0;
 173         fiy3             = 0.0;
 174         fiz3             = 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             jx1              = x[j_coord_offset+DIM*1+XX];
 188             jy1              = x[j_coord_offset+DIM*1+YY];
 189             jz1              = x[j_coord_offset+DIM*1+ZZ];
 190             jx2              = x[j_coord_offset+DIM*2+XX];
 191             jy2              = x[j_coord_offset+DIM*2+YY];
 192             jz2              = x[j_coord_offset+DIM*2+ZZ];
 193             jx3              = x[j_coord_offset+DIM*3+XX];
 194             jy3              = x[j_coord_offset+DIM*3+YY];
 195             jz3              = x[j_coord_offset+DIM*3+ZZ];
 196
 197             /* Calculate displacement vector */
 198             dx11             = ix1 - jx1;
 199             dy11             = iy1 - jy1;
 200             dz11             = iz1 - jz1;
 201             dx12             = ix1 - jx2;
 202             dy12             = iy1 - jy2;
 203             dz12             = iz1 - jz2;
 204             dx13             = ix1 - jx3;
 205             dy13             = iy1 - jy3;
 206             dz13             = iz1 - jz3;
 207             dx21             = ix2 - jx1;
 208             dy21             = iy2 - jy1;
 209             dz21             = iz2 - jz1;
 210             dx22             = ix2 - jx2;
 211             dy22             = iy2 - jy2;
 212             dz22             = iz2 - jz2;
 213             dx23             = ix2 - jx3;
 214             dy23             = iy2 - jy3;
 215             dz23             = iz2 - jz3;
 216             dx31             = ix3 - jx1;
 217             dy31             = iy3 - jy1;
 218             dz31             = iz3 - jz1;
 219             dx32             = ix3 - jx2;
 220             dy32             = iy3 - jy2;
 221             dz32             = iz3 - jz2;
 222             dx33             = ix3 - jx3;
 223             dy33             = iy3 - jy3;
 224             dz33             = iz3 - jz3;
 225
 226             /* Calculate squared distance and things based on it */
 227             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 228             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 229             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 230             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 231             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 232             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 233             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 234             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 235             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 236
 237             rinv11           = gmx_invsqrt(rsq11);
 238             rinv12           = gmx_invsqrt(rsq12);
 239             rinv13           = gmx_invsqrt(rsq13);
 240             rinv21           = gmx_invsqrt(rsq21);
 241             rinv22           = gmx_invsqrt(rsq22);
 242             rinv23           = gmx_invsqrt(rsq23);
 243             rinv31           = gmx_invsqrt(rsq31);
 244             rinv32           = gmx_invsqrt(rsq32);
 245             rinv33           = gmx_invsqrt(rsq33);
 246
 247             /**************************
 248              * CALCULATE INTERACTIONS *
 249              **************************/
 250
 251             r11              = rsq11*rinv11;
 252
 253             /* Calculate table index by multiplying r with table scale and truncate to integer */
 254             rt               = r11*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            = qq11*VV;
 267             FF               = Fp+Geps+2.0*Heps2;
 268             felec            = -qq11*FF*vftabscale*rinv11;
 269
 270             /* Update potential sums from outer loop */
 271             velecsum        += velec;
 272
 273             fscal            = felec;
 274
 275             /* Calculate temporary vectorial force */
 276             tx               = fscal*dx11;
 277             ty               = fscal*dy11;
 278             tz               = fscal*dz11;
 279
 280             /* Update vectorial force */
 281             fix1            += tx;
 282             fiy1            += ty;
 283             fiz1            += tz;
 284             f[j_coord_offset+DIM*1+XX] -= tx;
 285             f[j_coord_offset+DIM*1+YY] -= ty;
 286             f[j_coord_offset+DIM*1+ZZ] -= tz;
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             r12              = rsq12*rinv12;
 293
 294             /* Calculate table index by multiplying r with table scale and truncate to integer */
 295             rt               = r12*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            = qq12*VV;
 308             FF               = Fp+Geps+2.0*Heps2;
 309             felec            = -qq12*FF*vftabscale*rinv12;
 310
 311             /* Update potential sums from outer loop */
 312             velecsum        += velec;
 313
 314             fscal            = felec;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = fscal*dx12;
 318             ty               = fscal*dy12;
 319             tz               = fscal*dz12;
 320
 321             /* Update vectorial force */
 322             fix1            += tx;
 323             fiy1            += ty;
 324             fiz1            += tz;
 325             f[j_coord_offset+DIM*2+XX] -= tx;
 326             f[j_coord_offset+DIM*2+YY] -= ty;
 327             f[j_coord_offset+DIM*2+ZZ] -= tz;
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             r13              = rsq13*rinv13;
 334
 335             /* Calculate table index by multiplying r with table scale and truncate to integer */
 336             rt               = r13*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            = qq13*VV;
 349             FF               = Fp+Geps+2.0*Heps2;
 350             felec            = -qq13*FF*vftabscale*rinv13;
 351
 352             /* Update potential sums from outer loop */
 353             velecsum        += velec;
 354
 355             fscal            = felec;
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = fscal*dx13;
 359             ty               = fscal*dy13;
 360             tz               = fscal*dz13;
 361
 362             /* Update vectorial force */
 363             fix1            += tx;
 364             fiy1            += ty;
 365             fiz1            += tz;
 366             f[j_coord_offset+DIM*3+XX] -= tx;
 367             f[j_coord_offset+DIM*3+YY] -= ty;
 368             f[j_coord_offset+DIM*3+ZZ] -= tz;
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             r21              = rsq21*rinv21;
 375
 376             /* Calculate table index by multiplying r with table scale and truncate to integer */
 377             rt               = r21*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            = qq21*VV;
 390             FF               = Fp+Geps+2.0*Heps2;
 391             felec            = -qq21*FF*vftabscale*rinv21;
 392
 393             /* Update potential sums from outer loop */
 394             velecsum        += velec;
 395
 396             fscal            = felec;
 397
 398             /* Calculate temporary vectorial force */
 399             tx               = fscal*dx21;
 400             ty               = fscal*dy21;
 401             tz               = fscal*dz21;
 402
 403             /* Update vectorial force */
 404             fix2            += tx;
 405             fiy2            += ty;
 406             fiz2            += tz;
 407             f[j_coord_offset+DIM*1+XX] -= tx;
 408             f[j_coord_offset+DIM*1+YY] -= ty;
 409             f[j_coord_offset+DIM*1+ZZ] -= tz;
 410
 411             /**************************
 412              * CALCULATE INTERACTIONS *
 413              **************************/
 414
 415             r22              = rsq22*rinv22;
 416
 417             /* Calculate table index by multiplying r with table scale and truncate to integer */
 418             rt               = r22*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            = qq22*VV;
 431             FF               = Fp+Geps+2.0*Heps2;
 432             felec            = -qq22*FF*vftabscale*rinv22;
 433
 434             /* Update potential sums from outer loop */
 435             velecsum        += velec;
 436
 437             fscal            = felec;
 438
 439             /* Calculate temporary vectorial force */
 440             tx               = fscal*dx22;
 441             ty               = fscal*dy22;
 442             tz               = fscal*dz22;
 443
 444             /* Update vectorial force */
 445             fix2            += tx;
 446             fiy2            += ty;
 447             fiz2            += tz;
 448             f[j_coord_offset+DIM*2+XX] -= tx;
 449             f[j_coord_offset+DIM*2+YY] -= ty;
 450             f[j_coord_offset+DIM*2+ZZ] -= tz;
 451
 452             /**************************
 453              * CALCULATE INTERACTIONS *
 454              **************************/
 455
 456             r23              = rsq23*rinv23;
 457
 458             /* Calculate table index by multiplying r with table scale and truncate to integer */
 459             rt               = r23*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            = qq23*VV;
 472             FF               = Fp+Geps+2.0*Heps2;
 473             felec            = -qq23*FF*vftabscale*rinv23;
 474
 475             /* Update potential sums from outer loop */
 476             velecsum        += velec;
 477
 478             fscal            = felec;
 479
 480             /* Calculate temporary vectorial force */
 481             tx               = fscal*dx23;
 482             ty               = fscal*dy23;
 483             tz               = fscal*dz23;
 484
 485             /* Update vectorial force */
 486             fix2            += tx;
 487             fiy2            += ty;
 488             fiz2            += tz;
 489             f[j_coord_offset+DIM*3+XX] -= tx;
 490             f[j_coord_offset+DIM*3+YY] -= ty;
 491             f[j_coord_offset+DIM*3+ZZ] -= tz;
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             r31              = rsq31*rinv31;
 498
 499             /* Calculate table index by multiplying r with table scale and truncate to integer */
 500             rt               = r31*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            = qq31*VV;
 513             FF               = Fp+Geps+2.0*Heps2;
 514             felec            = -qq31*FF*vftabscale*rinv31;
 515
 516             /* Update potential sums from outer loop */
 517             velecsum        += velec;
 518
 519             fscal            = felec;
 520
 521             /* Calculate temporary vectorial force */
 522             tx               = fscal*dx31;
 523             ty               = fscal*dy31;
 524             tz               = fscal*dz31;
 525
 526             /* Update vectorial force */
 527             fix3            += tx;
 528             fiy3            += ty;
 529             fiz3            += tz;
 530             f[j_coord_offset+DIM*1+XX] -= tx;
 531             f[j_coord_offset+DIM*1+YY] -= ty;
 532             f[j_coord_offset+DIM*1+ZZ] -= tz;
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             r32              = rsq32*rinv32;
 539
 540             /* Calculate table index by multiplying r with table scale and truncate to integer */
 541             rt               = r32*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            = qq32*VV;
 554             FF               = Fp+Geps+2.0*Heps2;
 555             felec            = -qq32*FF*vftabscale*rinv32;
 556
 557             /* Update potential sums from outer loop */
 558             velecsum        += velec;
 559
 560             fscal            = felec;
 561
 562             /* Calculate temporary vectorial force */
 563             tx               = fscal*dx32;
 564             ty               = fscal*dy32;
 565             tz               = fscal*dz32;
 566
 567             /* Update vectorial force */
 568             fix3            += tx;
 569             fiy3            += ty;
 570             fiz3            += tz;
 571             f[j_coord_offset+DIM*2+XX] -= tx;
 572             f[j_coord_offset+DIM*2+YY] -= ty;
 573             f[j_coord_offset+DIM*2+ZZ] -= tz;
 574
 575             /**************************
 576              * CALCULATE INTERACTIONS *
 577              **************************/
 578
 579             r33              = rsq33*rinv33;
 580
 581             /* Calculate table index by multiplying r with table scale and truncate to integer */
 582             rt               = r33*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            = qq33*VV;
 595             FF               = Fp+Geps+2.0*Heps2;
 596             felec            = -qq33*FF*vftabscale*rinv33;
 597
 598             /* Update potential sums from outer loop */
 599             velecsum        += velec;
 600
 601             fscal            = felec;
 602
 603             /* Calculate temporary vectorial force */
 604             tx               = fscal*dx33;
 605             ty               = fscal*dy33;
 606             tz               = fscal*dz33;
 607
 608             /* Update vectorial force */
 609             fix3            += tx;
 610             fiy3            += ty;
 611             fiz3            += tz;
 612             f[j_coord_offset+DIM*3+XX] -= tx;
 613             f[j_coord_offset+DIM*3+YY] -= ty;
 614             f[j_coord_offset+DIM*3+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*1+XX] += fix1;
 622         f[i_coord_offset+DIM*1+YY] += fiy1;
 623         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 624         tx                         += fix1;
 625         ty                         += fiy1;
 626         tz                         += fiz1;
 627         f[i_coord_offset+DIM*2+XX] += fix2;
 628         f[i_coord_offset+DIM*2+YY] += fiy2;
 629         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 630         tx                         += fix2;
 631         ty                         += fiy2;
 632         tz                         += fiz2;
 633         f[i_coord_offset+DIM*3+XX] += fix3;
 634         f[i_coord_offset+DIM*3+YY] += fiy3;
 635         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 636         tx                         += fix3;
 637         ty                         += fiy3;
 638         tz                         += fiz3;
 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_W4W4_VF,outeriter*31 + inneriter*369);
 659 }
 660 /*
 661  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW4W4_F_c
 662  * Electrostatics interaction: CubicSplineTable
 663  * VdW interaction:            None
 664  * Geometry:                   Water4-Water4
 665  * Calculate force/pot:        Force
 666  */
 667 void
 668 nb_kernel_ElecCSTab_VdwNone_GeomW4W4_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              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              vdwioffset3;
 688     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 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     int              vdwjidx3;
 694     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 695     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 696     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 697     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 698     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 699     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 700     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 701     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 702     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 703     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 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     iq1              = facel*charge[inr+1];
 730     iq2              = facel*charge[inr+2];
 731     iq3              = facel*charge[inr+3];
 732
 733     jq1              = charge[inr+1];
 734     jq2              = charge[inr+2];
 735     jq3              = charge[inr+3];
 736     qq11             = iq1*jq1;
 737     qq12             = iq1*jq2;
 738     qq13             = iq1*jq3;
 739     qq21             = iq2*jq1;
 740     qq22             = iq2*jq2;
 741     qq23             = iq2*jq3;
 742     qq31             = iq3*jq1;
 743     qq32             = iq3*jq2;
 744     qq33             = iq3*jq3;
 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         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 768         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 769         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 770         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 771         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 772         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 773         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 774         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 775         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 776
 777         fix1             = 0.0;
 778         fiy1             = 0.0;
 779         fiz1             = 0.0;
 780         fix2             = 0.0;
 781         fiy2             = 0.0;
 782         fiz2             = 0.0;
 783         fix3             = 0.0;
 784         fiy3             = 0.0;
 785         fiz3             = 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             jx1              = x[j_coord_offset+DIM*1+XX];
 796             jy1              = x[j_coord_offset+DIM*1+YY];
 797             jz1              = x[j_coord_offset+DIM*1+ZZ];
 798             jx2              = x[j_coord_offset+DIM*2+XX];
 799             jy2              = x[j_coord_offset+DIM*2+YY];
 800             jz2              = x[j_coord_offset+DIM*2+ZZ];
 801             jx3              = x[j_coord_offset+DIM*3+XX];
 802             jy3              = x[j_coord_offset+DIM*3+YY];
 803             jz3              = x[j_coord_offset+DIM*3+ZZ];
 804
 805             /* Calculate displacement vector */
 806             dx11             = ix1 - jx1;
 807             dy11             = iy1 - jy1;
 808             dz11             = iz1 - jz1;
 809             dx12             = ix1 - jx2;
 810             dy12             = iy1 - jy2;
 811             dz12             = iz1 - jz2;
 812             dx13             = ix1 - jx3;
 813             dy13             = iy1 - jy3;
 814             dz13             = iz1 - jz3;
 815             dx21             = ix2 - jx1;
 816             dy21             = iy2 - jy1;
 817             dz21             = iz2 - jz1;
 818             dx22             = ix2 - jx2;
 819             dy22             = iy2 - jy2;
 820             dz22             = iz2 - jz2;
 821             dx23             = ix2 - jx3;
 822             dy23             = iy2 - jy3;
 823             dz23             = iz2 - jz3;
 824             dx31             = ix3 - jx1;
 825             dy31             = iy3 - jy1;
 826             dz31             = iz3 - jz1;
 827             dx32             = ix3 - jx2;
 828             dy32             = iy3 - jy2;
 829             dz32             = iz3 - jz2;
 830             dx33             = ix3 - jx3;
 831             dy33             = iy3 - jy3;
 832             dz33             = iz3 - jz3;
 833
 834             /* Calculate squared distance and things based on it */
 835             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 836             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 837             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 838             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 839             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 840             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 841             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 842             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 843             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 844
 845             rinv11           = gmx_invsqrt(rsq11);
 846             rinv12           = gmx_invsqrt(rsq12);
 847             rinv13           = gmx_invsqrt(rsq13);
 848             rinv21           = gmx_invsqrt(rsq21);
 849             rinv22           = gmx_invsqrt(rsq22);
 850             rinv23           = gmx_invsqrt(rsq23);
 851             rinv31           = gmx_invsqrt(rsq31);
 852             rinv32           = gmx_invsqrt(rsq32);
 853             rinv33           = gmx_invsqrt(rsq33);
 854
 855             /**************************
 856              * CALCULATE INTERACTIONS *
 857              **************************/
 858
 859             r11              = rsq11*rinv11;
 860
 861             /* Calculate table index by multiplying r with table scale and truncate to integer */
 862             rt               = r11*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            = -qq11*FF*vftabscale*rinv11;
 874
 875             fscal            = felec;
 876
 877             /* Calculate temporary vectorial force */
 878             tx               = fscal*dx11;
 879             ty               = fscal*dy11;
 880             tz               = fscal*dz11;
 881
 882             /* Update vectorial force */
 883             fix1            += tx;
 884             fiy1            += ty;
 885             fiz1            += tz;
 886             f[j_coord_offset+DIM*1+XX] -= tx;
 887             f[j_coord_offset+DIM*1+YY] -= ty;
 888             f[j_coord_offset+DIM*1+ZZ] -= tz;
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             r12              = rsq12*rinv12;
 895
 896             /* Calculate table index by multiplying r with table scale and truncate to integer */
 897             rt               = r12*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            = -qq12*FF*vftabscale*rinv12;
 909
 910             fscal            = felec;
 911
 912             /* Calculate temporary vectorial force */
 913             tx               = fscal*dx12;
 914             ty               = fscal*dy12;
 915             tz               = fscal*dz12;
 916
 917             /* Update vectorial force */
 918             fix1            += tx;
 919             fiy1            += ty;
 920             fiz1            += tz;
 921             f[j_coord_offset+DIM*2+XX] -= tx;
 922             f[j_coord_offset+DIM*2+YY] -= ty;
 923             f[j_coord_offset+DIM*2+ZZ] -= tz;
 924
 925             /**************************
 926              * CALCULATE INTERACTIONS *
 927              **************************/
 928
 929             r13              = rsq13*rinv13;
 930
 931             /* Calculate table index by multiplying r with table scale and truncate to integer */
 932             rt               = r13*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            = -qq13*FF*vftabscale*rinv13;
 944
 945             fscal            = felec;
 946
 947             /* Calculate temporary vectorial force */
 948             tx               = fscal*dx13;
 949             ty               = fscal*dy13;
 950             tz               = fscal*dz13;
 951
 952             /* Update vectorial force */
 953             fix1            += tx;
 954             fiy1            += ty;
 955             fiz1            += tz;
 956             f[j_coord_offset+DIM*3+XX] -= tx;
 957             f[j_coord_offset+DIM*3+YY] -= ty;
 958             f[j_coord_offset+DIM*3+ZZ] -= tz;
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             r21              = rsq21*rinv21;
 965
 966             /* Calculate table index by multiplying r with table scale and truncate to integer */
 967             rt               = r21*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            = -qq21*FF*vftabscale*rinv21;
 979
 980             fscal            = felec;
 981
 982             /* Calculate temporary vectorial force */
 983             tx               = fscal*dx21;
 984             ty               = fscal*dy21;
 985             tz               = fscal*dz21;
 986
 987             /* Update vectorial force */
 988             fix2            += tx;
 989             fiy2            += ty;
 990             fiz2            += tz;
 991             f[j_coord_offset+DIM*1+XX] -= tx;
 992             f[j_coord_offset+DIM*1+YY] -= ty;
 993             f[j_coord_offset+DIM*1+ZZ] -= tz;
 994
 995             /**************************
 996              * CALCULATE INTERACTIONS *
 997              **************************/
 998
 999             r22              = rsq22*rinv22;
1000
1001             /* Calculate table index by multiplying r with table scale and truncate to integer */
1002             rt               = r22*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            = -qq22*FF*vftabscale*rinv22;
1014
1015             fscal            = felec;
1016
1017             /* Calculate temporary vectorial force */
1018             tx               = fscal*dx22;
1019             ty               = fscal*dy22;
1020             tz               = fscal*dz22;
1021
1022             /* Update vectorial force */
1023             fix2            += tx;
1024             fiy2            += ty;
1025             fiz2            += tz;
1026             f[j_coord_offset+DIM*2+XX] -= tx;
1027             f[j_coord_offset+DIM*2+YY] -= ty;
1028             f[j_coord_offset+DIM*2+ZZ] -= tz;
1029
1030             /**************************
1031              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             r23              = rsq23*rinv23;
1035
1036             /* Calculate table index by multiplying r with table scale and truncate to integer */
1037             rt               = r23*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            = -qq23*FF*vftabscale*rinv23;
1049
1050             fscal            = felec;
1051
1052             /* Calculate temporary vectorial force */
1053             tx               = fscal*dx23;
1054             ty               = fscal*dy23;
1055             tz               = fscal*dz23;
1056
1057             /* Update vectorial force */
1058             fix2            += tx;
1059             fiy2            += ty;
1060             fiz2            += tz;
1061             f[j_coord_offset+DIM*3+XX] -= tx;
1062             f[j_coord_offset+DIM*3+YY] -= ty;
1063             f[j_coord_offset+DIM*3+ZZ] -= tz;
1064
1065             /**************************
1066              * CALCULATE INTERACTIONS *
1067              **************************/
1068
1069             r31              = rsq31*rinv31;
1070
1071             /* Calculate table index by multiplying r with table scale and truncate to integer */
1072             rt               = r31*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            = -qq31*FF*vftabscale*rinv31;
1084
1085             fscal            = felec;
1086
1087             /* Calculate temporary vectorial force */
1088             tx               = fscal*dx31;
1089             ty               = fscal*dy31;
1090             tz               = fscal*dz31;
1091
1092             /* Update vectorial force */
1093             fix3            += tx;
1094             fiy3            += ty;
1095             fiz3            += tz;
1096             f[j_coord_offset+DIM*1+XX] -= tx;
1097             f[j_coord_offset+DIM*1+YY] -= ty;
1098             f[j_coord_offset+DIM*1+ZZ] -= tz;
1099
1100             /**************************
1101              * CALCULATE INTERACTIONS *
1102              **************************/
1103
1104             r32              = rsq32*rinv32;
1105
1106             /* Calculate table index by multiplying r with table scale and truncate to integer */
1107             rt               = r32*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            = -qq32*FF*vftabscale*rinv32;
1119
1120             fscal            = felec;
1121
1122             /* Calculate temporary vectorial force */
1123             tx               = fscal*dx32;
1124             ty               = fscal*dy32;
1125             tz               = fscal*dz32;
1126
1127             /* Update vectorial force */
1128             fix3            += tx;
1129             fiy3            += ty;
1130             fiz3            += tz;
1131             f[j_coord_offset+DIM*2+XX] -= tx;
1132             f[j_coord_offset+DIM*2+YY] -= ty;
1133             f[j_coord_offset+DIM*2+ZZ] -= tz;
1134
1135             /**************************
1136              * CALCULATE INTERACTIONS *
1137              **************************/
1138
1139             r33              = rsq33*rinv33;
1140
1141             /* Calculate table index by multiplying r with table scale and truncate to integer */
1142             rt               = r33*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            = -qq33*FF*vftabscale*rinv33;
1154
1155             fscal            = felec;
1156
1157             /* Calculate temporary vectorial force */
1158             tx               = fscal*dx33;
1159             ty               = fscal*dy33;
1160             tz               = fscal*dz33;
1161
1162             /* Update vectorial force */
1163             fix3            += tx;
1164             fiy3            += ty;
1165             fiz3            += tz;
1166             f[j_coord_offset+DIM*3+XX] -= tx;
1167             f[j_coord_offset+DIM*3+YY] -= ty;
1168             f[j_coord_offset+DIM*3+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*1+XX] += fix1;
1176         f[i_coord_offset+DIM*1+YY] += fiy1;
1177         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1178         tx                         += fix1;
1179         ty                         += fiy1;
1180         tz                         += fiz1;
1181         f[i_coord_offset+DIM*2+XX] += fix2;
1182         f[i_coord_offset+DIM*2+YY] += fiy2;
1183         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1184         tx                         += fix2;
1185         ty                         += fiy2;
1186         tz                         += fiz2;
1187         f[i_coord_offset+DIM*3+XX] += fix3;
1188         f[i_coord_offset+DIM*3+YY] += fiy3;
1189         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1190         tx                         += fix3;
1191         ty                         += fiy3;
1192         tz                         += fiz3;
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_W4W4_F,outeriter*30 + inneriter*333);
1209 }