src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwNone_GeomW3W3_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            None
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     int              vdwjidx1;
  65     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  66     int              vdwjidx2;
  67     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  68     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  69     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  70     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  71     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  72     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  73     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  74     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  75     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  76     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              vfitab;
  80     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  81     real             *vftab;
  82
  83     x                = xx[0];
  84     f                = ff[0];
  85
  86     nri              = nlist->nri;
  87     iinr             = nlist->iinr;
  88     jindex           = nlist->jindex;
  89     jjnr             = nlist->jjnr;
  90     shiftidx         = nlist->shift;
  91     gid              = nlist->gid;
  92     shiftvec         = fr->shift_vec[0];
  93     fshift           = fr->fshift[0];
  94     facel            = fr->epsfac;
  95     charge           = mdatoms->chargeA;
  96
  97     vftab            = kernel_data->table_elec->data;
  98     vftabscale       = kernel_data->table_elec->scale;
  99
 100     /* Setup water-specific parameters */
 101     inr              = nlist->iinr[0];
 102     iq0              = facel*charge[inr+0];
 103     iq1              = facel*charge[inr+1];
 104     iq2              = facel*charge[inr+2];
 105
 106     jq0              = charge[inr+0];
 107     jq1              = charge[inr+1];
 108     jq2              = charge[inr+2];
 109     qq00             = iq0*jq0;
 110     qq01             = iq0*jq1;
 111     qq02             = iq0*jq2;
 112     qq10             = iq1*jq0;
 113     qq11             = iq1*jq1;
 114     qq12             = iq1*jq2;
 115     qq20             = iq2*jq0;
 116     qq21             = iq2*jq1;
 117     qq22             = iq2*jq2;
 118
 119     outeriter        = 0;
 120     inneriter        = 0;
 121
 122     /* Start outer loop over neighborlists */
 123     for(iidx=0; iidx<nri; iidx++)
 124     {
 125         /* Load shift vector for this list */
 126         i_shift_offset   = DIM*shiftidx[iidx];
 127         shX              = shiftvec[i_shift_offset+XX];
 128         shY              = shiftvec[i_shift_offset+YY];
 129         shZ              = shiftvec[i_shift_offset+ZZ];
 130
 131         /* Load limits for loop over neighbors */
 132         j_index_start    = jindex[iidx];
 133         j_index_end      = jindex[iidx+1];
 134
 135         /* Get outer coordinate index */
 136         inr              = iinr[iidx];
 137         i_coord_offset   = DIM*inr;
 138
 139         /* Load i particle coords and add shift vector */
 140         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 141         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 142         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 143         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 144         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 145         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 146         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 147         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 148         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 149
 150         fix0             = 0.0;
 151         fiy0             = 0.0;
 152         fiz0             = 0.0;
 153         fix1             = 0.0;
 154         fiy1             = 0.0;
 155         fiz1             = 0.0;
 156         fix2             = 0.0;
 157         fiy2             = 0.0;
 158         fiz2             = 0.0;
 159
 160         /* Reset potential sums */
 161         velecsum         = 0.0;
 162
 163         /* Start inner kernel loop */
 164         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 165         {
 166             /* Get j neighbor index, and coordinate index */
 167             jnr              = jjnr[jidx];
 168             j_coord_offset   = DIM*jnr;
 169
 170             /* load j atom coordinates */
 171             jx0              = x[j_coord_offset+DIM*0+XX];
 172             jy0              = x[j_coord_offset+DIM*0+YY];
 173             jz0              = x[j_coord_offset+DIM*0+ZZ];
 174             jx1              = x[j_coord_offset+DIM*1+XX];
 175             jy1              = x[j_coord_offset+DIM*1+YY];
 176             jz1              = x[j_coord_offset+DIM*1+ZZ];
 177             jx2              = x[j_coord_offset+DIM*2+XX];
 178             jy2              = x[j_coord_offset+DIM*2+YY];
 179             jz2              = x[j_coord_offset+DIM*2+ZZ];
 180
 181             /* Calculate displacement vector */
 182             dx00             = ix0 - jx0;
 183             dy00             = iy0 - jy0;
 184             dz00             = iz0 - jz0;
 185             dx01             = ix0 - jx1;
 186             dy01             = iy0 - jy1;
 187             dz01             = iz0 - jz1;
 188             dx02             = ix0 - jx2;
 189             dy02             = iy0 - jy2;
 190             dz02             = iz0 - jz2;
 191             dx10             = ix1 - jx0;
 192             dy10             = iy1 - jy0;
 193             dz10             = iz1 - jz0;
 194             dx11             = ix1 - jx1;
 195             dy11             = iy1 - jy1;
 196             dz11             = iz1 - jz1;
 197             dx12             = ix1 - jx2;
 198             dy12             = iy1 - jy2;
 199             dz12             = iz1 - jz2;
 200             dx20             = ix2 - jx0;
 201             dy20             = iy2 - jy0;
 202             dz20             = iz2 - jz0;
 203             dx21             = ix2 - jx1;
 204             dy21             = iy2 - jy1;
 205             dz21             = iz2 - jz1;
 206             dx22             = ix2 - jx2;
 207             dy22             = iy2 - jy2;
 208             dz22             = iz2 - jz2;
 209
 210             /* Calculate squared distance and things based on it */
 211             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 212             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 213             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 214             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 215             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 216             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 217             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 218             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 219             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 220
 221             rinv00           = gmx_invsqrt(rsq00);
 222             rinv01           = gmx_invsqrt(rsq01);
 223             rinv02           = gmx_invsqrt(rsq02);
 224             rinv10           = gmx_invsqrt(rsq10);
 225             rinv11           = gmx_invsqrt(rsq11);
 226             rinv12           = gmx_invsqrt(rsq12);
 227             rinv20           = gmx_invsqrt(rsq20);
 228             rinv21           = gmx_invsqrt(rsq21);
 229             rinv22           = gmx_invsqrt(rsq22);
 230
 231             /**************************
 232              * CALCULATE INTERACTIONS *
 233              **************************/
 234
 235             r00              = rsq00*rinv00;
 236
 237             /* Calculate table index by multiplying r with table scale and truncate to integer */
 238             rt               = r00*vftabscale;
 239             vfitab           = rt;
 240             vfeps            = rt-vfitab;
 241             vfitab           = 1*4*vfitab;
 242
 243             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 244             Y                = vftab[vfitab];
 245             F                = vftab[vfitab+1];
 246             Geps             = vfeps*vftab[vfitab+2];
 247             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 248             Fp               = F+Geps+Heps2;
 249             VV               = Y+vfeps*Fp;
 250             velec            = qq00*VV;
 251             FF               = Fp+Geps+2.0*Heps2;
 252             felec            = -qq00*FF*vftabscale*rinv00;
 253
 254             /* Update potential sums from outer loop */
 255             velecsum        += velec;
 256
 257             fscal            = felec;
 258
 259             /* Calculate temporary vectorial force */
 260             tx               = fscal*dx00;
 261             ty               = fscal*dy00;
 262             tz               = fscal*dz00;
 263
 264             /* Update vectorial force */
 265             fix0            += tx;
 266             fiy0            += ty;
 267             fiz0            += tz;
 268             f[j_coord_offset+DIM*0+XX] -= tx;
 269             f[j_coord_offset+DIM*0+YY] -= ty;
 270             f[j_coord_offset+DIM*0+ZZ] -= tz;
 271
 272             /**************************
 273              * CALCULATE INTERACTIONS *
 274              **************************/
 275
 276             r01              = rsq01*rinv01;
 277
 278             /* Calculate table index by multiplying r with table scale and truncate to integer */
 279             rt               = r01*vftabscale;
 280             vfitab           = rt;
 281             vfeps            = rt-vfitab;
 282             vfitab           = 1*4*vfitab;
 283
 284             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 285             Y                = vftab[vfitab];
 286             F                = vftab[vfitab+1];
 287             Geps             = vfeps*vftab[vfitab+2];
 288             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 289             Fp               = F+Geps+Heps2;
 290             VV               = Y+vfeps*Fp;
 291             velec            = qq01*VV;
 292             FF               = Fp+Geps+2.0*Heps2;
 293             felec            = -qq01*FF*vftabscale*rinv01;
 294
 295             /* Update potential sums from outer loop */
 296             velecsum        += velec;
 297
 298             fscal            = felec;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx01;
 302             ty               = fscal*dy01;
 303             tz               = fscal*dz01;
 304
 305             /* Update vectorial force */
 306             fix0            += tx;
 307             fiy0            += ty;
 308             fiz0            += tz;
 309             f[j_coord_offset+DIM*1+XX] -= tx;
 310             f[j_coord_offset+DIM*1+YY] -= ty;
 311             f[j_coord_offset+DIM*1+ZZ] -= tz;
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             r02              = rsq02*rinv02;
 318
 319             /* Calculate table index by multiplying r with table scale and truncate to integer */
 320             rt               = r02*vftabscale;
 321             vfitab           = rt;
 322             vfeps            = rt-vfitab;
 323             vfitab           = 1*4*vfitab;
 324
 325             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 326             Y                = vftab[vfitab];
 327             F                = vftab[vfitab+1];
 328             Geps             = vfeps*vftab[vfitab+2];
 329             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 330             Fp               = F+Geps+Heps2;
 331             VV               = Y+vfeps*Fp;
 332             velec            = qq02*VV;
 333             FF               = Fp+Geps+2.0*Heps2;
 334             felec            = -qq02*FF*vftabscale*rinv02;
 335
 336             /* Update potential sums from outer loop */
 337             velecsum        += velec;
 338
 339             fscal            = felec;
 340
 341             /* Calculate temporary vectorial force */
 342             tx               = fscal*dx02;
 343             ty               = fscal*dy02;
 344             tz               = fscal*dz02;
 345
 346             /* Update vectorial force */
 347             fix0            += tx;
 348             fiy0            += ty;
 349             fiz0            += tz;
 350             f[j_coord_offset+DIM*2+XX] -= tx;
 351             f[j_coord_offset+DIM*2+YY] -= ty;
 352             f[j_coord_offset+DIM*2+ZZ] -= tz;
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             r10              = rsq10*rinv10;
 359
 360             /* Calculate table index by multiplying r with table scale and truncate to integer */
 361             rt               = r10*vftabscale;
 362             vfitab           = rt;
 363             vfeps            = rt-vfitab;
 364             vfitab           = 1*4*vfitab;
 365
 366             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 367             Y                = vftab[vfitab];
 368             F                = vftab[vfitab+1];
 369             Geps             = vfeps*vftab[vfitab+2];
 370             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 371             Fp               = F+Geps+Heps2;
 372             VV               = Y+vfeps*Fp;
 373             velec            = qq10*VV;
 374             FF               = Fp+Geps+2.0*Heps2;
 375             felec            = -qq10*FF*vftabscale*rinv10;
 376
 377             /* Update potential sums from outer loop */
 378             velecsum        += velec;
 379
 380             fscal            = felec;
 381
 382             /* Calculate temporary vectorial force */
 383             tx               = fscal*dx10;
 384             ty               = fscal*dy10;
 385             tz               = fscal*dz10;
 386
 387             /* Update vectorial force */
 388             fix1            += tx;
 389             fiy1            += ty;
 390             fiz1            += tz;
 391             f[j_coord_offset+DIM*0+XX] -= tx;
 392             f[j_coord_offset+DIM*0+YY] -= ty;
 393             f[j_coord_offset+DIM*0+ZZ] -= tz;
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             r11              = rsq11*rinv11;
 400
 401             /* Calculate table index by multiplying r with table scale and truncate to integer */
 402             rt               = r11*vftabscale;
 403             vfitab           = rt;
 404             vfeps            = rt-vfitab;
 405             vfitab           = 1*4*vfitab;
 406
 407             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 408             Y                = vftab[vfitab];
 409             F                = vftab[vfitab+1];
 410             Geps             = vfeps*vftab[vfitab+2];
 411             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 412             Fp               = F+Geps+Heps2;
 413             VV               = Y+vfeps*Fp;
 414             velec            = qq11*VV;
 415             FF               = Fp+Geps+2.0*Heps2;
 416             felec            = -qq11*FF*vftabscale*rinv11;
 417
 418             /* Update potential sums from outer loop */
 419             velecsum        += velec;
 420
 421             fscal            = felec;
 422
 423             /* Calculate temporary vectorial force */
 424             tx               = fscal*dx11;
 425             ty               = fscal*dy11;
 426             tz               = fscal*dz11;
 427
 428             /* Update vectorial force */
 429             fix1            += tx;
 430             fiy1            += ty;
 431             fiz1            += tz;
 432             f[j_coord_offset+DIM*1+XX] -= tx;
 433             f[j_coord_offset+DIM*1+YY] -= ty;
 434             f[j_coord_offset+DIM*1+ZZ] -= tz;
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             r12              = rsq12*rinv12;
 441
 442             /* Calculate table index by multiplying r with table scale and truncate to integer */
 443             rt               = r12*vftabscale;
 444             vfitab           = rt;
 445             vfeps            = rt-vfitab;
 446             vfitab           = 1*4*vfitab;
 447
 448             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 449             Y                = vftab[vfitab];
 450             F                = vftab[vfitab+1];
 451             Geps             = vfeps*vftab[vfitab+2];
 452             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 453             Fp               = F+Geps+Heps2;
 454             VV               = Y+vfeps*Fp;
 455             velec            = qq12*VV;
 456             FF               = Fp+Geps+2.0*Heps2;
 457             felec            = -qq12*FF*vftabscale*rinv12;
 458
 459             /* Update potential sums from outer loop */
 460             velecsum        += velec;
 461
 462             fscal            = felec;
 463
 464             /* Calculate temporary vectorial force */
 465             tx               = fscal*dx12;
 466             ty               = fscal*dy12;
 467             tz               = fscal*dz12;
 468
 469             /* Update vectorial force */
 470             fix1            += tx;
 471             fiy1            += ty;
 472             fiz1            += tz;
 473             f[j_coord_offset+DIM*2+XX] -= tx;
 474             f[j_coord_offset+DIM*2+YY] -= ty;
 475             f[j_coord_offset+DIM*2+ZZ] -= tz;
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             r20              = rsq20*rinv20;
 482
 483             /* Calculate table index by multiplying r with table scale and truncate to integer */
 484             rt               = r20*vftabscale;
 485             vfitab           = rt;
 486             vfeps            = rt-vfitab;
 487             vfitab           = 1*4*vfitab;
 488
 489             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 490             Y                = vftab[vfitab];
 491             F                = vftab[vfitab+1];
 492             Geps             = vfeps*vftab[vfitab+2];
 493             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 494             Fp               = F+Geps+Heps2;
 495             VV               = Y+vfeps*Fp;
 496             velec            = qq20*VV;
 497             FF               = Fp+Geps+2.0*Heps2;
 498             felec            = -qq20*FF*vftabscale*rinv20;
 499
 500             /* Update potential sums from outer loop */
 501             velecsum        += velec;
 502
 503             fscal            = felec;
 504
 505             /* Calculate temporary vectorial force */
 506             tx               = fscal*dx20;
 507             ty               = fscal*dy20;
 508             tz               = fscal*dz20;
 509
 510             /* Update vectorial force */
 511             fix2            += tx;
 512             fiy2            += ty;
 513             fiz2            += tz;
 514             f[j_coord_offset+DIM*0+XX] -= tx;
 515             f[j_coord_offset+DIM*0+YY] -= ty;
 516             f[j_coord_offset+DIM*0+ZZ] -= tz;
 517
 518             /**************************
 519              * CALCULATE INTERACTIONS *
 520              **************************/
 521
 522             r21              = rsq21*rinv21;
 523
 524             /* Calculate table index by multiplying r with table scale and truncate to integer */
 525             rt               = r21*vftabscale;
 526             vfitab           = rt;
 527             vfeps            = rt-vfitab;
 528             vfitab           = 1*4*vfitab;
 529
 530             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 531             Y                = vftab[vfitab];
 532             F                = vftab[vfitab+1];
 533             Geps             = vfeps*vftab[vfitab+2];
 534             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 535             Fp               = F+Geps+Heps2;
 536             VV               = Y+vfeps*Fp;
 537             velec            = qq21*VV;
 538             FF               = Fp+Geps+2.0*Heps2;
 539             felec            = -qq21*FF*vftabscale*rinv21;
 540
 541             /* Update potential sums from outer loop */
 542             velecsum        += velec;
 543
 544             fscal            = felec;
 545
 546             /* Calculate temporary vectorial force */
 547             tx               = fscal*dx21;
 548             ty               = fscal*dy21;
 549             tz               = fscal*dz21;
 550
 551             /* Update vectorial force */
 552             fix2            += tx;
 553             fiy2            += ty;
 554             fiz2            += tz;
 555             f[j_coord_offset+DIM*1+XX] -= tx;
 556             f[j_coord_offset+DIM*1+YY] -= ty;
 557             f[j_coord_offset+DIM*1+ZZ] -= tz;
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             r22              = rsq22*rinv22;
 564
 565             /* Calculate table index by multiplying r with table scale and truncate to integer */
 566             rt               = r22*vftabscale;
 567             vfitab           = rt;
 568             vfeps            = rt-vfitab;
 569             vfitab           = 1*4*vfitab;
 570
 571             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 572             Y                = vftab[vfitab];
 573             F                = vftab[vfitab+1];
 574             Geps             = vfeps*vftab[vfitab+2];
 575             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 576             Fp               = F+Geps+Heps2;
 577             VV               = Y+vfeps*Fp;
 578             velec            = qq22*VV;
 579             FF               = Fp+Geps+2.0*Heps2;
 580             felec            = -qq22*FF*vftabscale*rinv22;
 581
 582             /* Update potential sums from outer loop */
 583             velecsum        += velec;
 584
 585             fscal            = felec;
 586
 587             /* Calculate temporary vectorial force */
 588             tx               = fscal*dx22;
 589             ty               = fscal*dy22;
 590             tz               = fscal*dz22;
 591
 592             /* Update vectorial force */
 593             fix2            += tx;
 594             fiy2            += ty;
 595             fiz2            += tz;
 596             f[j_coord_offset+DIM*2+XX] -= tx;
 597             f[j_coord_offset+DIM*2+YY] -= ty;
 598             f[j_coord_offset+DIM*2+ZZ] -= tz;
 599
 600             /* Inner loop uses 369 flops */
 601         }
 602         /* End of innermost loop */
 603
 604         tx = ty = tz = 0;
 605         f[i_coord_offset+DIM*0+XX] += fix0;
 606         f[i_coord_offset+DIM*0+YY] += fiy0;
 607         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 608         tx                         += fix0;
 609         ty                         += fiy0;
 610         tz                         += fiz0;
 611         f[i_coord_offset+DIM*1+XX] += fix1;
 612         f[i_coord_offset+DIM*1+YY] += fiy1;
 613         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 614         tx                         += fix1;
 615         ty                         += fiy1;
 616         tz                         += fiz1;
 617         f[i_coord_offset+DIM*2+XX] += fix2;
 618         f[i_coord_offset+DIM*2+YY] += fiy2;
 619         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 620         tx                         += fix2;
 621         ty                         += fiy2;
 622         tz                         += fiz2;
 623         fshift[i_shift_offset+XX]  += tx;
 624         fshift[i_shift_offset+YY]  += ty;
 625         fshift[i_shift_offset+ZZ]  += tz;
 626
 627         ggid                        = gid[iidx];
 628         /* Update potential energies */
 629         kernel_data->energygrp_elec[ggid] += velecsum;
 630
 631         /* Increment number of inner iterations */
 632         inneriter                  += j_index_end - j_index_start;
 633
 634         /* Outer loop uses 31 flops */
 635     }
 636
 637     /* Increment number of outer iterations */
 638     outeriter        += nri;
 639
 640     /* Update outer/inner flops */
 641
 642     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*369);
 643 }
 644 /*
 645  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_c
 646  * Electrostatics interaction: CubicSplineTable
 647  * VdW interaction:            None
 648  * Geometry:                   Water3-Water3
 649  * Calculate force/pot:        Force
 650  */
 651 void
 652 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_c
 653                     (t_nblist * gmx_restrict                nlist,
 654                      rvec * gmx_restrict                    xx,
 655                      rvec * gmx_restrict                    ff,
 656                      t_forcerec * gmx_restrict              fr,
 657                      t_mdatoms * gmx_restrict               mdatoms,
 658                      nb_kernel_data_t * gmx_restrict        kernel_data,
 659                      t_nrnb * gmx_restrict                  nrnb)
 660 {
 661     int              i_shift_offset,i_coord_offset,j_coord_offset;
 662     int              j_index_start,j_index_end;
 663     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 664     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 665     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 666     real             *shiftvec,*fshift,*x,*f;
 667     int              vdwioffset0;
 668     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 669     int              vdwioffset1;
 670     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 671     int              vdwioffset2;
 672     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 673     int              vdwjidx0;
 674     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 675     int              vdwjidx1;
 676     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 677     int              vdwjidx2;
 678     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 679     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 680     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 681     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 682     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 683     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 684     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 685     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 686     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 687     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 688     real             velec,felec,velecsum,facel,crf,krf,krf2;
 689     real             *charge;
 690     int              vfitab;
 691     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 692     real             *vftab;
 693
 694     x                = xx[0];
 695     f                = ff[0];
 696
 697     nri              = nlist->nri;
 698     iinr             = nlist->iinr;
 699     jindex           = nlist->jindex;
 700     jjnr             = nlist->jjnr;
 701     shiftidx         = nlist->shift;
 702     gid              = nlist->gid;
 703     shiftvec         = fr->shift_vec[0];
 704     fshift           = fr->fshift[0];
 705     facel            = fr->epsfac;
 706     charge           = mdatoms->chargeA;
 707
 708     vftab            = kernel_data->table_elec->data;
 709     vftabscale       = kernel_data->table_elec->scale;
 710
 711     /* Setup water-specific parameters */
 712     inr              = nlist->iinr[0];
 713     iq0              = facel*charge[inr+0];
 714     iq1              = facel*charge[inr+1];
 715     iq2              = facel*charge[inr+2];
 716
 717     jq0              = charge[inr+0];
 718     jq1              = charge[inr+1];
 719     jq2              = charge[inr+2];
 720     qq00             = iq0*jq0;
 721     qq01             = iq0*jq1;
 722     qq02             = iq0*jq2;
 723     qq10             = iq1*jq0;
 724     qq11             = iq1*jq1;
 725     qq12             = iq1*jq2;
 726     qq20             = iq2*jq0;
 727     qq21             = iq2*jq1;
 728     qq22             = iq2*jq2;
 729
 730     outeriter        = 0;
 731     inneriter        = 0;
 732
 733     /* Start outer loop over neighborlists */
 734     for(iidx=0; iidx<nri; iidx++)
 735     {
 736         /* Load shift vector for this list */
 737         i_shift_offset   = DIM*shiftidx[iidx];
 738         shX              = shiftvec[i_shift_offset+XX];
 739         shY              = shiftvec[i_shift_offset+YY];
 740         shZ              = shiftvec[i_shift_offset+ZZ];
 741
 742         /* Load limits for loop over neighbors */
 743         j_index_start    = jindex[iidx];
 744         j_index_end      = jindex[iidx+1];
 745
 746         /* Get outer coordinate index */
 747         inr              = iinr[iidx];
 748         i_coord_offset   = DIM*inr;
 749
 750         /* Load i particle coords and add shift vector */
 751         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 752         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 753         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 754         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 755         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 756         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 757         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 758         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 759         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 760
 761         fix0             = 0.0;
 762         fiy0             = 0.0;
 763         fiz0             = 0.0;
 764         fix1             = 0.0;
 765         fiy1             = 0.0;
 766         fiz1             = 0.0;
 767         fix2             = 0.0;
 768         fiy2             = 0.0;
 769         fiz2             = 0.0;
 770
 771         /* Start inner kernel loop */
 772         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 773         {
 774             /* Get j neighbor index, and coordinate index */
 775             jnr              = jjnr[jidx];
 776             j_coord_offset   = DIM*jnr;
 777
 778             /* load j atom coordinates */
 779             jx0              = x[j_coord_offset+DIM*0+XX];
 780             jy0              = x[j_coord_offset+DIM*0+YY];
 781             jz0              = x[j_coord_offset+DIM*0+ZZ];
 782             jx1              = x[j_coord_offset+DIM*1+XX];
 783             jy1              = x[j_coord_offset+DIM*1+YY];
 784             jz1              = x[j_coord_offset+DIM*1+ZZ];
 785             jx2              = x[j_coord_offset+DIM*2+XX];
 786             jy2              = x[j_coord_offset+DIM*2+YY];
 787             jz2              = x[j_coord_offset+DIM*2+ZZ];
 788
 789             /* Calculate displacement vector */
 790             dx00             = ix0 - jx0;
 791             dy00             = iy0 - jy0;
 792             dz00             = iz0 - jz0;
 793             dx01             = ix0 - jx1;
 794             dy01             = iy0 - jy1;
 795             dz01             = iz0 - jz1;
 796             dx02             = ix0 - jx2;
 797             dy02             = iy0 - jy2;
 798             dz02             = iz0 - jz2;
 799             dx10             = ix1 - jx0;
 800             dy10             = iy1 - jy0;
 801             dz10             = iz1 - jz0;
 802             dx11             = ix1 - jx1;
 803             dy11             = iy1 - jy1;
 804             dz11             = iz1 - jz1;
 805             dx12             = ix1 - jx2;
 806             dy12             = iy1 - jy2;
 807             dz12             = iz1 - jz2;
 808             dx20             = ix2 - jx0;
 809             dy20             = iy2 - jy0;
 810             dz20             = iz2 - jz0;
 811             dx21             = ix2 - jx1;
 812             dy21             = iy2 - jy1;
 813             dz21             = iz2 - jz1;
 814             dx22             = ix2 - jx2;
 815             dy22             = iy2 - jy2;
 816             dz22             = iz2 - jz2;
 817
 818             /* Calculate squared distance and things based on it */
 819             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 820             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 821             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 822             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 823             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 824             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 825             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 826             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 827             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 828
 829             rinv00           = gmx_invsqrt(rsq00);
 830             rinv01           = gmx_invsqrt(rsq01);
 831             rinv02           = gmx_invsqrt(rsq02);
 832             rinv10           = gmx_invsqrt(rsq10);
 833             rinv11           = gmx_invsqrt(rsq11);
 834             rinv12           = gmx_invsqrt(rsq12);
 835             rinv20           = gmx_invsqrt(rsq20);
 836             rinv21           = gmx_invsqrt(rsq21);
 837             rinv22           = gmx_invsqrt(rsq22);
 838
 839             /**************************
 840              * CALCULATE INTERACTIONS *
 841              **************************/
 842
 843             r00              = rsq00*rinv00;
 844
 845             /* Calculate table index by multiplying r with table scale and truncate to integer */
 846             rt               = r00*vftabscale;
 847             vfitab           = rt;
 848             vfeps            = rt-vfitab;
 849             vfitab           = 1*4*vfitab;
 850
 851             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 852             F                = vftab[vfitab+1];
 853             Geps             = vfeps*vftab[vfitab+2];
 854             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 855             Fp               = F+Geps+Heps2;
 856             FF               = Fp+Geps+2.0*Heps2;
 857             felec            = -qq00*FF*vftabscale*rinv00;
 858
 859             fscal            = felec;
 860
 861             /* Calculate temporary vectorial force */
 862             tx               = fscal*dx00;
 863             ty               = fscal*dy00;
 864             tz               = fscal*dz00;
 865
 866             /* Update vectorial force */
 867             fix0            += tx;
 868             fiy0            += ty;
 869             fiz0            += tz;
 870             f[j_coord_offset+DIM*0+XX] -= tx;
 871             f[j_coord_offset+DIM*0+YY] -= ty;
 872             f[j_coord_offset+DIM*0+ZZ] -= tz;
 873
 874             /**************************
 875              * CALCULATE INTERACTIONS *
 876              **************************/
 877
 878             r01              = rsq01*rinv01;
 879
 880             /* Calculate table index by multiplying r with table scale and truncate to integer */
 881             rt               = r01*vftabscale;
 882             vfitab           = rt;
 883             vfeps            = rt-vfitab;
 884             vfitab           = 1*4*vfitab;
 885
 886             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 887             F                = vftab[vfitab+1];
 888             Geps             = vfeps*vftab[vfitab+2];
 889             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 890             Fp               = F+Geps+Heps2;
 891             FF               = Fp+Geps+2.0*Heps2;
 892             felec            = -qq01*FF*vftabscale*rinv01;
 893
 894             fscal            = felec;
 895
 896             /* Calculate temporary vectorial force */
 897             tx               = fscal*dx01;
 898             ty               = fscal*dy01;
 899             tz               = fscal*dz01;
 900
 901             /* Update vectorial force */
 902             fix0            += tx;
 903             fiy0            += ty;
 904             fiz0            += tz;
 905             f[j_coord_offset+DIM*1+XX] -= tx;
 906             f[j_coord_offset+DIM*1+YY] -= ty;
 907             f[j_coord_offset+DIM*1+ZZ] -= tz;
 908
 909             /**************************
 910              * CALCULATE INTERACTIONS *
 911              **************************/
 912
 913             r02              = rsq02*rinv02;
 914
 915             /* Calculate table index by multiplying r with table scale and truncate to integer */
 916             rt               = r02*vftabscale;
 917             vfitab           = rt;
 918             vfeps            = rt-vfitab;
 919             vfitab           = 1*4*vfitab;
 920
 921             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 922             F                = vftab[vfitab+1];
 923             Geps             = vfeps*vftab[vfitab+2];
 924             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 925             Fp               = F+Geps+Heps2;
 926             FF               = Fp+Geps+2.0*Heps2;
 927             felec            = -qq02*FF*vftabscale*rinv02;
 928
 929             fscal            = felec;
 930
 931             /* Calculate temporary vectorial force */
 932             tx               = fscal*dx02;
 933             ty               = fscal*dy02;
 934             tz               = fscal*dz02;
 935
 936             /* Update vectorial force */
 937             fix0            += tx;
 938             fiy0            += ty;
 939             fiz0            += tz;
 940             f[j_coord_offset+DIM*2+XX] -= tx;
 941             f[j_coord_offset+DIM*2+YY] -= ty;
 942             f[j_coord_offset+DIM*2+ZZ] -= tz;
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             r10              = rsq10*rinv10;
 949
 950             /* Calculate table index by multiplying r with table scale and truncate to integer */
 951             rt               = r10*vftabscale;
 952             vfitab           = rt;
 953             vfeps            = rt-vfitab;
 954             vfitab           = 1*4*vfitab;
 955
 956             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 957             F                = vftab[vfitab+1];
 958             Geps             = vfeps*vftab[vfitab+2];
 959             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 960             Fp               = F+Geps+Heps2;
 961             FF               = Fp+Geps+2.0*Heps2;
 962             felec            = -qq10*FF*vftabscale*rinv10;
 963
 964             fscal            = felec;
 965
 966             /* Calculate temporary vectorial force */
 967             tx               = fscal*dx10;
 968             ty               = fscal*dy10;
 969             tz               = fscal*dz10;
 970
 971             /* Update vectorial force */
 972             fix1            += tx;
 973             fiy1            += ty;
 974             fiz1            += tz;
 975             f[j_coord_offset+DIM*0+XX] -= tx;
 976             f[j_coord_offset+DIM*0+YY] -= ty;
 977             f[j_coord_offset+DIM*0+ZZ] -= tz;
 978
 979             /**************************
 980              * CALCULATE INTERACTIONS *
 981              **************************/
 982
 983             r11              = rsq11*rinv11;
 984
 985             /* Calculate table index by multiplying r with table scale and truncate to integer */
 986             rt               = r11*vftabscale;
 987             vfitab           = rt;
 988             vfeps            = rt-vfitab;
 989             vfitab           = 1*4*vfitab;
 990
 991             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 992             F                = vftab[vfitab+1];
 993             Geps             = vfeps*vftab[vfitab+2];
 994             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 995             Fp               = F+Geps+Heps2;
 996             FF               = Fp+Geps+2.0*Heps2;
 997             felec            = -qq11*FF*vftabscale*rinv11;
 998
 999             fscal            = felec;
1000
1001             /* Calculate temporary vectorial force */
1002             tx               = fscal*dx11;
1003             ty               = fscal*dy11;
1004             tz               = fscal*dz11;
1005
1006             /* Update vectorial force */
1007             fix1            += tx;
1008             fiy1            += ty;
1009             fiz1            += tz;
1010             f[j_coord_offset+DIM*1+XX] -= tx;
1011             f[j_coord_offset+DIM*1+YY] -= ty;
1012             f[j_coord_offset+DIM*1+ZZ] -= tz;
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             r12              = rsq12*rinv12;
1019
1020             /* Calculate table index by multiplying r with table scale and truncate to integer */
1021             rt               = r12*vftabscale;
1022             vfitab           = rt;
1023             vfeps            = rt-vfitab;
1024             vfitab           = 1*4*vfitab;
1025
1026             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1027             F                = vftab[vfitab+1];
1028             Geps             = vfeps*vftab[vfitab+2];
1029             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1030             Fp               = F+Geps+Heps2;
1031             FF               = Fp+Geps+2.0*Heps2;
1032             felec            = -qq12*FF*vftabscale*rinv12;
1033
1034             fscal            = felec;
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = fscal*dx12;
1038             ty               = fscal*dy12;
1039             tz               = fscal*dz12;
1040
1041             /* Update vectorial force */
1042             fix1            += tx;
1043             fiy1            += ty;
1044             fiz1            += tz;
1045             f[j_coord_offset+DIM*2+XX] -= tx;
1046             f[j_coord_offset+DIM*2+YY] -= ty;
1047             f[j_coord_offset+DIM*2+ZZ] -= tz;
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             r20              = rsq20*rinv20;
1054
1055             /* Calculate table index by multiplying r with table scale and truncate to integer */
1056             rt               = r20*vftabscale;
1057             vfitab           = rt;
1058             vfeps            = rt-vfitab;
1059             vfitab           = 1*4*vfitab;
1060
1061             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1062             F                = vftab[vfitab+1];
1063             Geps             = vfeps*vftab[vfitab+2];
1064             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1065             Fp               = F+Geps+Heps2;
1066             FF               = Fp+Geps+2.0*Heps2;
1067             felec            = -qq20*FF*vftabscale*rinv20;
1068
1069             fscal            = felec;
1070
1071             /* Calculate temporary vectorial force */
1072             tx               = fscal*dx20;
1073             ty               = fscal*dy20;
1074             tz               = fscal*dz20;
1075
1076             /* Update vectorial force */
1077             fix2            += tx;
1078             fiy2            += ty;
1079             fiz2            += tz;
1080             f[j_coord_offset+DIM*0+XX] -= tx;
1081             f[j_coord_offset+DIM*0+YY] -= ty;
1082             f[j_coord_offset+DIM*0+ZZ] -= tz;
1083
1084             /**************************
1085              * CALCULATE INTERACTIONS *
1086              **************************/
1087
1088             r21              = rsq21*rinv21;
1089
1090             /* Calculate table index by multiplying r with table scale and truncate to integer */
1091             rt               = r21*vftabscale;
1092             vfitab           = rt;
1093             vfeps            = rt-vfitab;
1094             vfitab           = 1*4*vfitab;
1095
1096             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1097             F                = vftab[vfitab+1];
1098             Geps             = vfeps*vftab[vfitab+2];
1099             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1100             Fp               = F+Geps+Heps2;
1101             FF               = Fp+Geps+2.0*Heps2;
1102             felec            = -qq21*FF*vftabscale*rinv21;
1103
1104             fscal            = felec;
1105
1106             /* Calculate temporary vectorial force */
1107             tx               = fscal*dx21;
1108             ty               = fscal*dy21;
1109             tz               = fscal*dz21;
1110
1111             /* Update vectorial force */
1112             fix2            += tx;
1113             fiy2            += ty;
1114             fiz2            += tz;
1115             f[j_coord_offset+DIM*1+XX] -= tx;
1116             f[j_coord_offset+DIM*1+YY] -= ty;
1117             f[j_coord_offset+DIM*1+ZZ] -= tz;
1118
1119             /**************************
1120              * CALCULATE INTERACTIONS *
1121              **************************/
1122
1123             r22              = rsq22*rinv22;
1124
1125             /* Calculate table index by multiplying r with table scale and truncate to integer */
1126             rt               = r22*vftabscale;
1127             vfitab           = rt;
1128             vfeps            = rt-vfitab;
1129             vfitab           = 1*4*vfitab;
1130
1131             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1132             F                = vftab[vfitab+1];
1133             Geps             = vfeps*vftab[vfitab+2];
1134             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1135             Fp               = F+Geps+Heps2;
1136             FF               = Fp+Geps+2.0*Heps2;
1137             felec            = -qq22*FF*vftabscale*rinv22;
1138
1139             fscal            = felec;
1140
1141             /* Calculate temporary vectorial force */
1142             tx               = fscal*dx22;
1143             ty               = fscal*dy22;
1144             tz               = fscal*dz22;
1145
1146             /* Update vectorial force */
1147             fix2            += tx;
1148             fiy2            += ty;
1149             fiz2            += tz;
1150             f[j_coord_offset+DIM*2+XX] -= tx;
1151             f[j_coord_offset+DIM*2+YY] -= ty;
1152             f[j_coord_offset+DIM*2+ZZ] -= tz;
1153
1154             /* Inner loop uses 333 flops */
1155         }
1156         /* End of innermost loop */
1157
1158         tx = ty = tz = 0;
1159         f[i_coord_offset+DIM*0+XX] += fix0;
1160         f[i_coord_offset+DIM*0+YY] += fiy0;
1161         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1162         tx                         += fix0;
1163         ty                         += fiy0;
1164         tz                         += fiz0;
1165         f[i_coord_offset+DIM*1+XX] += fix1;
1166         f[i_coord_offset+DIM*1+YY] += fiy1;
1167         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1168         tx                         += fix1;
1169         ty                         += fiy1;
1170         tz                         += fiz1;
1171         f[i_coord_offset+DIM*2+XX] += fix2;
1172         f[i_coord_offset+DIM*2+YY] += fiy2;
1173         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1174         tx                         += fix2;
1175         ty                         += fiy2;
1176         tz                         += fiz2;
1177         fshift[i_shift_offset+XX]  += tx;
1178         fshift[i_shift_offset+YY]  += ty;
1179         fshift[i_shift_offset+ZZ]  += tz;
1180
1181         /* Increment number of inner iterations */
1182         inneriter                  += j_index_end - j_index_start;
1183
1184         /* Outer loop uses 30 flops */
1185     }
1186
1187     /* Increment number of outer iterations */
1188     outeriter        += nri;
1189
1190     /* Update outer/inner flops */
1191
1192     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*333);
1193 }