src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwNone_GeomW4P1_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_GeomW4P1_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            None
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_VdwNone_GeomW4P1_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              vdwioffset1;
  57     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  58     int              vdwioffset2;
  59     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  60     int              vdwioffset3;
  61     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  65     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  66     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              vfitab;
  70     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  71     real             *vftab;
  72
  73     x                = xx[0];
  74     f                = ff[0];
  75
  76     nri              = nlist->nri;
  77     iinr             = nlist->iinr;
  78     jindex           = nlist->jindex;
  79     jjnr             = nlist->jjnr;
  80     shiftidx         = nlist->shift;
  81     gid              = nlist->gid;
  82     shiftvec         = fr->shift_vec[0];
  83     fshift           = fr->fshift[0];
  84     facel            = fr->epsfac;
  85     charge           = mdatoms->chargeA;
  86
  87     vftab            = kernel_data->table_elec->data;
  88     vftabscale       = kernel_data->table_elec->scale;
  89
  90     /* Setup water-specific parameters */
  91     inr              = nlist->iinr[0];
  92     iq1              = facel*charge[inr+1];
  93     iq2              = facel*charge[inr+2];
  94     iq3              = facel*charge[inr+3];
  95
  96     outeriter        = 0;
  97     inneriter        = 0;
  98
  99     /* Start outer loop over neighborlists */
 100     for(iidx=0; iidx<nri; iidx++)
 101     {
 102         /* Load shift vector for this list */
 103         i_shift_offset   = DIM*shiftidx[iidx];
 104         shX              = shiftvec[i_shift_offset+XX];
 105         shY              = shiftvec[i_shift_offset+YY];
 106         shZ              = shiftvec[i_shift_offset+ZZ];
 107
 108         /* Load limits for loop over neighbors */
 109         j_index_start    = jindex[iidx];
 110         j_index_end      = jindex[iidx+1];
 111
 112         /* Get outer coordinate index */
 113         inr              = iinr[iidx];
 114         i_coord_offset   = DIM*inr;
 115
 116         /* Load i particle coords and add shift vector */
 117         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 118         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 119         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 120         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 121         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 122         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 123         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 124         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 125         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 126
 127         fix1             = 0.0;
 128         fiy1             = 0.0;
 129         fiz1             = 0.0;
 130         fix2             = 0.0;
 131         fiy2             = 0.0;
 132         fiz2             = 0.0;
 133         fix3             = 0.0;
 134         fiy3             = 0.0;
 135         fiz3             = 0.0;
 136
 137         /* Reset potential sums */
 138         velecsum         = 0.0;
 139
 140         /* Start inner kernel loop */
 141         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 142         {
 143             /* Get j neighbor index, and coordinate index */
 144             jnr              = jjnr[jidx];
 145             j_coord_offset   = DIM*jnr;
 146
 147             /* load j atom coordinates */
 148             jx0              = x[j_coord_offset+DIM*0+XX];
 149             jy0              = x[j_coord_offset+DIM*0+YY];
 150             jz0              = x[j_coord_offset+DIM*0+ZZ];
 151
 152             /* Calculate displacement vector */
 153             dx10             = ix1 - jx0;
 154             dy10             = iy1 - jy0;
 155             dz10             = iz1 - jz0;
 156             dx20             = ix2 - jx0;
 157             dy20             = iy2 - jy0;
 158             dz20             = iz2 - jz0;
 159             dx30             = ix3 - jx0;
 160             dy30             = iy3 - jy0;
 161             dz30             = iz3 - jz0;
 162
 163             /* Calculate squared distance and things based on it */
 164             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 165             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 166             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 167
 168             rinv10           = gmx_invsqrt(rsq10);
 169             rinv20           = gmx_invsqrt(rsq20);
 170             rinv30           = gmx_invsqrt(rsq30);
 171
 172             /* Load parameters for j particles */
 173             jq0              = charge[jnr+0];
 174
 175             /**************************
 176              * CALCULATE INTERACTIONS *
 177              **************************/
 178
 179             r10              = rsq10*rinv10;
 180
 181             qq10             = iq1*jq0;
 182
 183             /* Calculate table index by multiplying r with table scale and truncate to integer */
 184             rt               = r10*vftabscale;
 185             vfitab           = rt;
 186             vfeps            = rt-vfitab;
 187             vfitab           = 1*4*vfitab;
 188
 189             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 190             Y                = vftab[vfitab];
 191             F                = vftab[vfitab+1];
 192             Geps             = vfeps*vftab[vfitab+2];
 193             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 194             Fp               = F+Geps+Heps2;
 195             VV               = Y+vfeps*Fp;
 196             velec            = qq10*VV;
 197             FF               = Fp+Geps+2.0*Heps2;
 198             felec            = -qq10*FF*vftabscale*rinv10;
 199
 200             /* Update potential sums from outer loop */
 201             velecsum        += velec;
 202
 203             fscal            = felec;
 204
 205             /* Calculate temporary vectorial force */
 206             tx               = fscal*dx10;
 207             ty               = fscal*dy10;
 208             tz               = fscal*dz10;
 209
 210             /* Update vectorial force */
 211             fix1            += tx;
 212             fiy1            += ty;
 213             fiz1            += tz;
 214             f[j_coord_offset+DIM*0+XX] -= tx;
 215             f[j_coord_offset+DIM*0+YY] -= ty;
 216             f[j_coord_offset+DIM*0+ZZ] -= tz;
 217
 218             /**************************
 219              * CALCULATE INTERACTIONS *
 220              **************************/
 221
 222             r20              = rsq20*rinv20;
 223
 224             qq20             = iq2*jq0;
 225
 226             /* Calculate table index by multiplying r with table scale and truncate to integer */
 227             rt               = r20*vftabscale;
 228             vfitab           = rt;
 229             vfeps            = rt-vfitab;
 230             vfitab           = 1*4*vfitab;
 231
 232             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 233             Y                = vftab[vfitab];
 234             F                = vftab[vfitab+1];
 235             Geps             = vfeps*vftab[vfitab+2];
 236             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 237             Fp               = F+Geps+Heps2;
 238             VV               = Y+vfeps*Fp;
 239             velec            = qq20*VV;
 240             FF               = Fp+Geps+2.0*Heps2;
 241             felec            = -qq20*FF*vftabscale*rinv20;
 242
 243             /* Update potential sums from outer loop */
 244             velecsum        += velec;
 245
 246             fscal            = felec;
 247
 248             /* Calculate temporary vectorial force */
 249             tx               = fscal*dx20;
 250             ty               = fscal*dy20;
 251             tz               = fscal*dz20;
 252
 253             /* Update vectorial force */
 254             fix2            += tx;
 255             fiy2            += ty;
 256             fiz2            += tz;
 257             f[j_coord_offset+DIM*0+XX] -= tx;
 258             f[j_coord_offset+DIM*0+YY] -= ty;
 259             f[j_coord_offset+DIM*0+ZZ] -= tz;
 260
 261             /**************************
 262              * CALCULATE INTERACTIONS *
 263              **************************/
 264
 265             r30              = rsq30*rinv30;
 266
 267             qq30             = iq3*jq0;
 268
 269             /* Calculate table index by multiplying r with table scale and truncate to integer */
 270             rt               = r30*vftabscale;
 271             vfitab           = rt;
 272             vfeps            = rt-vfitab;
 273             vfitab           = 1*4*vfitab;
 274
 275             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 276             Y                = vftab[vfitab];
 277             F                = vftab[vfitab+1];
 278             Geps             = vfeps*vftab[vfitab+2];
 279             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 280             Fp               = F+Geps+Heps2;
 281             VV               = Y+vfeps*Fp;
 282             velec            = qq30*VV;
 283             FF               = Fp+Geps+2.0*Heps2;
 284             felec            = -qq30*FF*vftabscale*rinv30;
 285
 286             /* Update potential sums from outer loop */
 287             velecsum        += velec;
 288
 289             fscal            = felec;
 290
 291             /* Calculate temporary vectorial force */
 292             tx               = fscal*dx30;
 293             ty               = fscal*dy30;
 294             tz               = fscal*dz30;
 295
 296             /* Update vectorial force */
 297             fix3            += tx;
 298             fiy3            += ty;
 299             fiz3            += tz;
 300             f[j_coord_offset+DIM*0+XX] -= tx;
 301             f[j_coord_offset+DIM*0+YY] -= ty;
 302             f[j_coord_offset+DIM*0+ZZ] -= tz;
 303
 304             /* Inner loop uses 126 flops */
 305         }
 306         /* End of innermost loop */
 307
 308         tx = ty = tz = 0;
 309         f[i_coord_offset+DIM*1+XX] += fix1;
 310         f[i_coord_offset+DIM*1+YY] += fiy1;
 311         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 312         tx                         += fix1;
 313         ty                         += fiy1;
 314         tz                         += fiz1;
 315         f[i_coord_offset+DIM*2+XX] += fix2;
 316         f[i_coord_offset+DIM*2+YY] += fiy2;
 317         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 318         tx                         += fix2;
 319         ty                         += fiy2;
 320         tz                         += fiz2;
 321         f[i_coord_offset+DIM*3+XX] += fix3;
 322         f[i_coord_offset+DIM*3+YY] += fiy3;
 323         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 324         tx                         += fix3;
 325         ty                         += fiy3;
 326         tz                         += fiz3;
 327         fshift[i_shift_offset+XX]  += tx;
 328         fshift[i_shift_offset+YY]  += ty;
 329         fshift[i_shift_offset+ZZ]  += tz;
 330
 331         ggid                        = gid[iidx];
 332         /* Update potential energies */
 333         kernel_data->energygrp_elec[ggid] += velecsum;
 334
 335         /* Increment number of inner iterations */
 336         inneriter                  += j_index_end - j_index_start;
 337
 338         /* Outer loop uses 31 flops */
 339     }
 340
 341     /* Increment number of outer iterations */
 342     outeriter        += nri;
 343
 344     /* Update outer/inner flops */
 345
 346     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*31 + inneriter*126);
 347 }
 348 /*
 349  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW4P1_F_c
 350  * Electrostatics interaction: CubicSplineTable
 351  * VdW interaction:            None
 352  * Geometry:                   Water4-Particle
 353  * Calculate force/pot:        Force
 354  */
 355 void
 356 nb_kernel_ElecCSTab_VdwNone_GeomW4P1_F_c
 357                     (t_nblist * gmx_restrict                nlist,
 358                      rvec * gmx_restrict                    xx,
 359                      rvec * gmx_restrict                    ff,
 360                      t_forcerec * gmx_restrict              fr,
 361                      t_mdatoms * gmx_restrict               mdatoms,
 362                      nb_kernel_data_t * gmx_restrict        kernel_data,
 363                      t_nrnb * gmx_restrict                  nrnb)
 364 {
 365     int              i_shift_offset,i_coord_offset,j_coord_offset;
 366     int              j_index_start,j_index_end;
 367     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 368     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 369     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 370     real             *shiftvec,*fshift,*x,*f;
 371     int              vdwioffset1;
 372     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 373     int              vdwioffset2;
 374     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 375     int              vdwioffset3;
 376     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 377     int              vdwjidx0;
 378     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 379     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 380     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 381     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 382     real             velec,felec,velecsum,facel,crf,krf,krf2;
 383     real             *charge;
 384     int              vfitab;
 385     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 386     real             *vftab;
 387
 388     x                = xx[0];
 389     f                = ff[0];
 390
 391     nri              = nlist->nri;
 392     iinr             = nlist->iinr;
 393     jindex           = nlist->jindex;
 394     jjnr             = nlist->jjnr;
 395     shiftidx         = nlist->shift;
 396     gid              = nlist->gid;
 397     shiftvec         = fr->shift_vec[0];
 398     fshift           = fr->fshift[0];
 399     facel            = fr->epsfac;
 400     charge           = mdatoms->chargeA;
 401
 402     vftab            = kernel_data->table_elec->data;
 403     vftabscale       = kernel_data->table_elec->scale;
 404
 405     /* Setup water-specific parameters */
 406     inr              = nlist->iinr[0];
 407     iq1              = facel*charge[inr+1];
 408     iq2              = facel*charge[inr+2];
 409     iq3              = facel*charge[inr+3];
 410
 411     outeriter        = 0;
 412     inneriter        = 0;
 413
 414     /* Start outer loop over neighborlists */
 415     for(iidx=0; iidx<nri; iidx++)
 416     {
 417         /* Load shift vector for this list */
 418         i_shift_offset   = DIM*shiftidx[iidx];
 419         shX              = shiftvec[i_shift_offset+XX];
 420         shY              = shiftvec[i_shift_offset+YY];
 421         shZ              = shiftvec[i_shift_offset+ZZ];
 422
 423         /* Load limits for loop over neighbors */
 424         j_index_start    = jindex[iidx];
 425         j_index_end      = jindex[iidx+1];
 426
 427         /* Get outer coordinate index */
 428         inr              = iinr[iidx];
 429         i_coord_offset   = DIM*inr;
 430
 431         /* Load i particle coords and add shift vector */
 432         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 433         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 434         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 435         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 436         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 437         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 438         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 439         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 440         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 441
 442         fix1             = 0.0;
 443         fiy1             = 0.0;
 444         fiz1             = 0.0;
 445         fix2             = 0.0;
 446         fiy2             = 0.0;
 447         fiz2             = 0.0;
 448         fix3             = 0.0;
 449         fiy3             = 0.0;
 450         fiz3             = 0.0;
 451
 452         /* Start inner kernel loop */
 453         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 454         {
 455             /* Get j neighbor index, and coordinate index */
 456             jnr              = jjnr[jidx];
 457             j_coord_offset   = DIM*jnr;
 458
 459             /* load j atom coordinates */
 460             jx0              = x[j_coord_offset+DIM*0+XX];
 461             jy0              = x[j_coord_offset+DIM*0+YY];
 462             jz0              = x[j_coord_offset+DIM*0+ZZ];
 463
 464             /* Calculate displacement vector */
 465             dx10             = ix1 - jx0;
 466             dy10             = iy1 - jy0;
 467             dz10             = iz1 - jz0;
 468             dx20             = ix2 - jx0;
 469             dy20             = iy2 - jy0;
 470             dz20             = iz2 - jz0;
 471             dx30             = ix3 - jx0;
 472             dy30             = iy3 - jy0;
 473             dz30             = iz3 - jz0;
 474
 475             /* Calculate squared distance and things based on it */
 476             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 477             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 478             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 479
 480             rinv10           = gmx_invsqrt(rsq10);
 481             rinv20           = gmx_invsqrt(rsq20);
 482             rinv30           = gmx_invsqrt(rsq30);
 483
 484             /* Load parameters for j particles */
 485             jq0              = charge[jnr+0];
 486
 487             /**************************
 488              * CALCULATE INTERACTIONS *
 489              **************************/
 490
 491             r10              = rsq10*rinv10;
 492
 493             qq10             = iq1*jq0;
 494
 495             /* Calculate table index by multiplying r with table scale and truncate to integer */
 496             rt               = r10*vftabscale;
 497             vfitab           = rt;
 498             vfeps            = rt-vfitab;
 499             vfitab           = 1*4*vfitab;
 500
 501             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 502             F                = vftab[vfitab+1];
 503             Geps             = vfeps*vftab[vfitab+2];
 504             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 505             Fp               = F+Geps+Heps2;
 506             FF               = Fp+Geps+2.0*Heps2;
 507             felec            = -qq10*FF*vftabscale*rinv10;
 508
 509             fscal            = felec;
 510
 511             /* Calculate temporary vectorial force */
 512             tx               = fscal*dx10;
 513             ty               = fscal*dy10;
 514             tz               = fscal*dz10;
 515
 516             /* Update vectorial force */
 517             fix1            += tx;
 518             fiy1            += ty;
 519             fiz1            += tz;
 520             f[j_coord_offset+DIM*0+XX] -= tx;
 521             f[j_coord_offset+DIM*0+YY] -= ty;
 522             f[j_coord_offset+DIM*0+ZZ] -= tz;
 523
 524             /**************************
 525              * CALCULATE INTERACTIONS *
 526              **************************/
 527
 528             r20              = rsq20*rinv20;
 529
 530             qq20             = iq2*jq0;
 531
 532             /* Calculate table index by multiplying r with table scale and truncate to integer */
 533             rt               = r20*vftabscale;
 534             vfitab           = rt;
 535             vfeps            = rt-vfitab;
 536             vfitab           = 1*4*vfitab;
 537
 538             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 539             F                = vftab[vfitab+1];
 540             Geps             = vfeps*vftab[vfitab+2];
 541             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 542             Fp               = F+Geps+Heps2;
 543             FF               = Fp+Geps+2.0*Heps2;
 544             felec            = -qq20*FF*vftabscale*rinv20;
 545
 546             fscal            = felec;
 547
 548             /* Calculate temporary vectorial force */
 549             tx               = fscal*dx20;
 550             ty               = fscal*dy20;
 551             tz               = fscal*dz20;
 552
 553             /* Update vectorial force */
 554             fix2            += tx;
 555             fiy2            += ty;
 556             fiz2            += tz;
 557             f[j_coord_offset+DIM*0+XX] -= tx;
 558             f[j_coord_offset+DIM*0+YY] -= ty;
 559             f[j_coord_offset+DIM*0+ZZ] -= tz;
 560
 561             /**************************
 562              * CALCULATE INTERACTIONS *
 563              **************************/
 564
 565             r30              = rsq30*rinv30;
 566
 567             qq30             = iq3*jq0;
 568
 569             /* Calculate table index by multiplying r with table scale and truncate to integer */
 570             rt               = r30*vftabscale;
 571             vfitab           = rt;
 572             vfeps            = rt-vfitab;
 573             vfitab           = 1*4*vfitab;
 574
 575             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 576             F                = vftab[vfitab+1];
 577             Geps             = vfeps*vftab[vfitab+2];
 578             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 579             Fp               = F+Geps+Heps2;
 580             FF               = Fp+Geps+2.0*Heps2;
 581             felec            = -qq30*FF*vftabscale*rinv30;
 582
 583             fscal            = felec;
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = fscal*dx30;
 587             ty               = fscal*dy30;
 588             tz               = fscal*dz30;
 589
 590             /* Update vectorial force */
 591             fix3            += tx;
 592             fiy3            += ty;
 593             fiz3            += tz;
 594             f[j_coord_offset+DIM*0+XX] -= tx;
 595             f[j_coord_offset+DIM*0+YY] -= ty;
 596             f[j_coord_offset+DIM*0+ZZ] -= tz;
 597
 598             /* Inner loop uses 114 flops */
 599         }
 600         /* End of innermost loop */
 601
 602         tx = ty = tz = 0;
 603         f[i_coord_offset+DIM*1+XX] += fix1;
 604         f[i_coord_offset+DIM*1+YY] += fiy1;
 605         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 606         tx                         += fix1;
 607         ty                         += fiy1;
 608         tz                         += fiz1;
 609         f[i_coord_offset+DIM*2+XX] += fix2;
 610         f[i_coord_offset+DIM*2+YY] += fiy2;
 611         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 612         tx                         += fix2;
 613         ty                         += fiy2;
 614         tz                         += fiz2;
 615         f[i_coord_offset+DIM*3+XX] += fix3;
 616         f[i_coord_offset+DIM*3+YY] += fiy3;
 617         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 618         tx                         += fix3;
 619         ty                         += fiy3;
 620         tz                         += fiz3;
 621         fshift[i_shift_offset+XX]  += tx;
 622         fshift[i_shift_offset+YY]  += ty;
 623         fshift[i_shift_offset+ZZ]  += tz;
 624
 625         /* Increment number of inner iterations */
 626         inneriter                  += j_index_end - j_index_start;
 627
 628         /* Outer loop uses 30 flops */
 629     }
 630
 631     /* Increment number of outer iterations */
 632     outeriter        += nri;
 633
 634     /* Update outer/inner flops */
 635
 636     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*30 + inneriter*114);
 637 }