src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwNone_GeomW3P1_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.
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3P1_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            None
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  79     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  80     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  81     real             velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     int              vfitab;
  84     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  85     real             *vftab;
  86
  87     x                = xx[0];
  88     f                = ff[0];
  89
  90     nri              = nlist->nri;
  91     iinr             = nlist->iinr;
  92     jindex           = nlist->jindex;
  93     jjnr             = nlist->jjnr;
  94     shiftidx         = nlist->shift;
  95     gid              = nlist->gid;
  96     shiftvec         = fr->shift_vec[0];
  97     fshift           = fr->fshift[0];
  98     facel            = fr->epsfac;
  99     charge           = mdatoms->chargeA;
 100
 101     vftab            = kernel_data->table_elec->data;
 102     vftabscale       = kernel_data->table_elec->scale;
 103
 104     /* Setup water-specific parameters */
 105     inr              = nlist->iinr[0];
 106     iq0              = facel*charge[inr+0];
 107     iq1              = facel*charge[inr+1];
 108     iq2              = facel*charge[inr+2];
 109
 110     outeriter        = 0;
 111     inneriter        = 0;
 112
 113     /* Start outer loop over neighborlists */
 114     for(iidx=0; iidx<nri; iidx++)
 115     {
 116         /* Load shift vector for this list */
 117         i_shift_offset   = DIM*shiftidx[iidx];
 118         shX              = shiftvec[i_shift_offset+XX];
 119         shY              = shiftvec[i_shift_offset+YY];
 120         shZ              = shiftvec[i_shift_offset+ZZ];
 121
 122         /* Load limits for loop over neighbors */
 123         j_index_start    = jindex[iidx];
 124         j_index_end      = jindex[iidx+1];
 125
 126         /* Get outer coordinate index */
 127         inr              = iinr[iidx];
 128         i_coord_offset   = DIM*inr;
 129
 130         /* Load i particle coords and add shift vector */
 131         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 132         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 133         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 134         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 135         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 136         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 137         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 138         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 139         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 140
 141         fix0             = 0.0;
 142         fiy0             = 0.0;
 143         fiz0             = 0.0;
 144         fix1             = 0.0;
 145         fiy1             = 0.0;
 146         fiz1             = 0.0;
 147         fix2             = 0.0;
 148         fiy2             = 0.0;
 149         fiz2             = 0.0;
 150
 151         /* Reset potential sums */
 152         velecsum         = 0.0;
 153
 154         /* Start inner kernel loop */
 155         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 156         {
 157             /* Get j neighbor index, and coordinate index */
 158             jnr              = jjnr[jidx];
 159             j_coord_offset   = DIM*jnr;
 160
 161             /* load j atom coordinates */
 162             jx0              = x[j_coord_offset+DIM*0+XX];
 163             jy0              = x[j_coord_offset+DIM*0+YY];
 164             jz0              = x[j_coord_offset+DIM*0+ZZ];
 165
 166             /* Calculate displacement vector */
 167             dx00             = ix0 - jx0;
 168             dy00             = iy0 - jy0;
 169             dz00             = iz0 - jz0;
 170             dx10             = ix1 - jx0;
 171             dy10             = iy1 - jy0;
 172             dz10             = iz1 - jz0;
 173             dx20             = ix2 - jx0;
 174             dy20             = iy2 - jy0;
 175             dz20             = iz2 - jz0;
 176
 177             /* Calculate squared distance and things based on it */
 178             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 179             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 180             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 181
 182             rinv00           = gmx_invsqrt(rsq00);
 183             rinv10           = gmx_invsqrt(rsq10);
 184             rinv20           = gmx_invsqrt(rsq20);
 185
 186             /* Load parameters for j particles */
 187             jq0              = charge[jnr+0];
 188
 189             /**************************
 190              * CALCULATE INTERACTIONS *
 191              **************************/
 192
 193             r00              = rsq00*rinv00;
 194
 195             qq00             = iq0*jq0;
 196
 197             /* Calculate table index by multiplying r with table scale and truncate to integer */
 198             rt               = r00*vftabscale;
 199             vfitab           = rt;
 200             vfeps            = rt-vfitab;
 201             vfitab           = 1*4*vfitab;
 202
 203             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 204             Y                = vftab[vfitab];
 205             F                = vftab[vfitab+1];
 206             Geps             = vfeps*vftab[vfitab+2];
 207             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 208             Fp               = F+Geps+Heps2;
 209             VV               = Y+vfeps*Fp;
 210             velec            = qq00*VV;
 211             FF               = Fp+Geps+2.0*Heps2;
 212             felec            = -qq00*FF*vftabscale*rinv00;
 213
 214             /* Update potential sums from outer loop */
 215             velecsum        += velec;
 216
 217             fscal            = felec;
 218
 219             /* Calculate temporary vectorial force */
 220             tx               = fscal*dx00;
 221             ty               = fscal*dy00;
 222             tz               = fscal*dz00;
 223
 224             /* Update vectorial force */
 225             fix0            += tx;
 226             fiy0            += ty;
 227             fiz0            += tz;
 228             f[j_coord_offset+DIM*0+XX] -= tx;
 229             f[j_coord_offset+DIM*0+YY] -= ty;
 230             f[j_coord_offset+DIM*0+ZZ] -= tz;
 231
 232             /**************************
 233              * CALCULATE INTERACTIONS *
 234              **************************/
 235
 236             r10              = rsq10*rinv10;
 237
 238             qq10             = iq1*jq0;
 239
 240             /* Calculate table index by multiplying r with table scale and truncate to integer */
 241             rt               = r10*vftabscale;
 242             vfitab           = rt;
 243             vfeps            = rt-vfitab;
 244             vfitab           = 1*4*vfitab;
 245
 246             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 247             Y                = vftab[vfitab];
 248             F                = vftab[vfitab+1];
 249             Geps             = vfeps*vftab[vfitab+2];
 250             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 251             Fp               = F+Geps+Heps2;
 252             VV               = Y+vfeps*Fp;
 253             velec            = qq10*VV;
 254             FF               = Fp+Geps+2.0*Heps2;
 255             felec            = -qq10*FF*vftabscale*rinv10;
 256
 257             /* Update potential sums from outer loop */
 258             velecsum        += velec;
 259
 260             fscal            = felec;
 261
 262             /* Calculate temporary vectorial force */
 263             tx               = fscal*dx10;
 264             ty               = fscal*dy10;
 265             tz               = fscal*dz10;
 266
 267             /* Update vectorial force */
 268             fix1            += tx;
 269             fiy1            += ty;
 270             fiz1            += tz;
 271             f[j_coord_offset+DIM*0+XX] -= tx;
 272             f[j_coord_offset+DIM*0+YY] -= ty;
 273             f[j_coord_offset+DIM*0+ZZ] -= tz;
 274
 275             /**************************
 276              * CALCULATE INTERACTIONS *
 277              **************************/
 278
 279             r20              = rsq20*rinv20;
 280
 281             qq20             = iq2*jq0;
 282
 283             /* Calculate table index by multiplying r with table scale and truncate to integer */
 284             rt               = r20*vftabscale;
 285             vfitab           = rt;
 286             vfeps            = rt-vfitab;
 287             vfitab           = 1*4*vfitab;
 288
 289             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 290             Y                = vftab[vfitab];
 291             F                = vftab[vfitab+1];
 292             Geps             = vfeps*vftab[vfitab+2];
 293             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 294             Fp               = F+Geps+Heps2;
 295             VV               = Y+vfeps*Fp;
 296             velec            = qq20*VV;
 297             FF               = Fp+Geps+2.0*Heps2;
 298             felec            = -qq20*FF*vftabscale*rinv20;
 299
 300             /* Update potential sums from outer loop */
 301             velecsum        += velec;
 302
 303             fscal            = felec;
 304
 305             /* Calculate temporary vectorial force */
 306             tx               = fscal*dx20;
 307             ty               = fscal*dy20;
 308             tz               = fscal*dz20;
 309
 310             /* Update vectorial force */
 311             fix2            += tx;
 312             fiy2            += ty;
 313             fiz2            += tz;
 314             f[j_coord_offset+DIM*0+XX] -= tx;
 315             f[j_coord_offset+DIM*0+YY] -= ty;
 316             f[j_coord_offset+DIM*0+ZZ] -= tz;
 317
 318             /* Inner loop uses 126 flops */
 319         }
 320         /* End of innermost loop */
 321
 322         tx = ty = tz = 0;
 323         f[i_coord_offset+DIM*0+XX] += fix0;
 324         f[i_coord_offset+DIM*0+YY] += fiy0;
 325         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 326         tx                         += fix0;
 327         ty                         += fiy0;
 328         tz                         += fiz0;
 329         f[i_coord_offset+DIM*1+XX] += fix1;
 330         f[i_coord_offset+DIM*1+YY] += fiy1;
 331         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 332         tx                         += fix1;
 333         ty                         += fiy1;
 334         tz                         += fiz1;
 335         f[i_coord_offset+DIM*2+XX] += fix2;
 336         f[i_coord_offset+DIM*2+YY] += fiy2;
 337         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 338         tx                         += fix2;
 339         ty                         += fiy2;
 340         tz                         += fiz2;
 341         fshift[i_shift_offset+XX]  += tx;
 342         fshift[i_shift_offset+YY]  += ty;
 343         fshift[i_shift_offset+ZZ]  += tz;
 344
 345         ggid                        = gid[iidx];
 346         /* Update potential energies */
 347         kernel_data->energygrp_elec[ggid] += velecsum;
 348
 349         /* Increment number of inner iterations */
 350         inneriter                  += j_index_end - j_index_start;
 351
 352         /* Outer loop uses 31 flops */
 353     }
 354
 355     /* Increment number of outer iterations */
 356     outeriter        += nri;
 357
 358     /* Update outer/inner flops */
 359
 360     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*126);
 361 }
 362 /*
 363  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_c
 364  * Electrostatics interaction: CubicSplineTable
 365  * VdW interaction:            None
 366  * Geometry:                   Water3-Particle
 367  * Calculate force/pot:        Force
 368  */
 369 void
 370 nb_kernel_ElecCSTab_VdwNone_GeomW3P1_F_c
 371                     (t_nblist                    * gmx_restrict       nlist,
 372                      rvec                        * gmx_restrict          xx,
 373                      rvec                        * gmx_restrict          ff,
 374                      t_forcerec                  * gmx_restrict          fr,
 375                      t_mdatoms                   * gmx_restrict     mdatoms,
 376                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 377                      t_nrnb                      * gmx_restrict        nrnb)
 378 {
 379     int              i_shift_offset,i_coord_offset,j_coord_offset;
 380     int              j_index_start,j_index_end;
 381     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 382     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 383     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 384     real             *shiftvec,*fshift,*x,*f;
 385     int              vdwioffset0;
 386     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 387     int              vdwioffset1;
 388     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 389     int              vdwioffset2;
 390     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 391     int              vdwjidx0;
 392     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 393     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 394     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 395     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 396     real             velec,felec,velecsum,facel,crf,krf,krf2;
 397     real             *charge;
 398     int              vfitab;
 399     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 400     real             *vftab;
 401
 402     x                = xx[0];
 403     f                = ff[0];
 404
 405     nri              = nlist->nri;
 406     iinr             = nlist->iinr;
 407     jindex           = nlist->jindex;
 408     jjnr             = nlist->jjnr;
 409     shiftidx         = nlist->shift;
 410     gid              = nlist->gid;
 411     shiftvec         = fr->shift_vec[0];
 412     fshift           = fr->fshift[0];
 413     facel            = fr->epsfac;
 414     charge           = mdatoms->chargeA;
 415
 416     vftab            = kernel_data->table_elec->data;
 417     vftabscale       = kernel_data->table_elec->scale;
 418
 419     /* Setup water-specific parameters */
 420     inr              = nlist->iinr[0];
 421     iq0              = facel*charge[inr+0];
 422     iq1              = facel*charge[inr+1];
 423     iq2              = facel*charge[inr+2];
 424
 425     outeriter        = 0;
 426     inneriter        = 0;
 427
 428     /* Start outer loop over neighborlists */
 429     for(iidx=0; iidx<nri; iidx++)
 430     {
 431         /* Load shift vector for this list */
 432         i_shift_offset   = DIM*shiftidx[iidx];
 433         shX              = shiftvec[i_shift_offset+XX];
 434         shY              = shiftvec[i_shift_offset+YY];
 435         shZ              = shiftvec[i_shift_offset+ZZ];
 436
 437         /* Load limits for loop over neighbors */
 438         j_index_start    = jindex[iidx];
 439         j_index_end      = jindex[iidx+1];
 440
 441         /* Get outer coordinate index */
 442         inr              = iinr[iidx];
 443         i_coord_offset   = DIM*inr;
 444
 445         /* Load i particle coords and add shift vector */
 446         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 447         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 448         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 449         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 450         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 451         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 452         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 453         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 454         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 455
 456         fix0             = 0.0;
 457         fiy0             = 0.0;
 458         fiz0             = 0.0;
 459         fix1             = 0.0;
 460         fiy1             = 0.0;
 461         fiz1             = 0.0;
 462         fix2             = 0.0;
 463         fiy2             = 0.0;
 464         fiz2             = 0.0;
 465
 466         /* Start inner kernel loop */
 467         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 468         {
 469             /* Get j neighbor index, and coordinate index */
 470             jnr              = jjnr[jidx];
 471             j_coord_offset   = DIM*jnr;
 472
 473             /* load j atom coordinates */
 474             jx0              = x[j_coord_offset+DIM*0+XX];
 475             jy0              = x[j_coord_offset+DIM*0+YY];
 476             jz0              = x[j_coord_offset+DIM*0+ZZ];
 477
 478             /* Calculate displacement vector */
 479             dx00             = ix0 - jx0;
 480             dy00             = iy0 - jy0;
 481             dz00             = iz0 - jz0;
 482             dx10             = ix1 - jx0;
 483             dy10             = iy1 - jy0;
 484             dz10             = iz1 - jz0;
 485             dx20             = ix2 - jx0;
 486             dy20             = iy2 - jy0;
 487             dz20             = iz2 - jz0;
 488
 489             /* Calculate squared distance and things based on it */
 490             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 491             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 492             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 493
 494             rinv00           = gmx_invsqrt(rsq00);
 495             rinv10           = gmx_invsqrt(rsq10);
 496             rinv20           = gmx_invsqrt(rsq20);
 497
 498             /* Load parameters for j particles */
 499             jq0              = charge[jnr+0];
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             r00              = rsq00*rinv00;
 506
 507             qq00             = iq0*jq0;
 508
 509             /* Calculate table index by multiplying r with table scale and truncate to integer */
 510             rt               = r00*vftabscale;
 511             vfitab           = rt;
 512             vfeps            = rt-vfitab;
 513             vfitab           = 1*4*vfitab;
 514
 515             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 516             F                = vftab[vfitab+1];
 517             Geps             = vfeps*vftab[vfitab+2];
 518             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 519             Fp               = F+Geps+Heps2;
 520             FF               = Fp+Geps+2.0*Heps2;
 521             felec            = -qq00*FF*vftabscale*rinv00;
 522
 523             fscal            = felec;
 524
 525             /* Calculate temporary vectorial force */
 526             tx               = fscal*dx00;
 527             ty               = fscal*dy00;
 528             tz               = fscal*dz00;
 529
 530             /* Update vectorial force */
 531             fix0            += tx;
 532             fiy0            += ty;
 533             fiz0            += tz;
 534             f[j_coord_offset+DIM*0+XX] -= tx;
 535             f[j_coord_offset+DIM*0+YY] -= ty;
 536             f[j_coord_offset+DIM*0+ZZ] -= tz;
 537
 538             /**************************
 539              * CALCULATE INTERACTIONS *
 540              **************************/
 541
 542             r10              = rsq10*rinv10;
 543
 544             qq10             = iq1*jq0;
 545
 546             /* Calculate table index by multiplying r with table scale and truncate to integer */
 547             rt               = r10*vftabscale;
 548             vfitab           = rt;
 549             vfeps            = rt-vfitab;
 550             vfitab           = 1*4*vfitab;
 551
 552             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 553             F                = vftab[vfitab+1];
 554             Geps             = vfeps*vftab[vfitab+2];
 555             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 556             Fp               = F+Geps+Heps2;
 557             FF               = Fp+Geps+2.0*Heps2;
 558             felec            = -qq10*FF*vftabscale*rinv10;
 559
 560             fscal            = felec;
 561
 562             /* Calculate temporary vectorial force */
 563             tx               = fscal*dx10;
 564             ty               = fscal*dy10;
 565             tz               = fscal*dz10;
 566
 567             /* Update vectorial force */
 568             fix1            += tx;
 569             fiy1            += ty;
 570             fiz1            += tz;
 571             f[j_coord_offset+DIM*0+XX] -= tx;
 572             f[j_coord_offset+DIM*0+YY] -= ty;
 573             f[j_coord_offset+DIM*0+ZZ] -= tz;
 574
 575             /**************************
 576              * CALCULATE INTERACTIONS *
 577              **************************/
 578
 579             r20              = rsq20*rinv20;
 580
 581             qq20             = iq2*jq0;
 582
 583             /* Calculate table index by multiplying r with table scale and truncate to integer */
 584             rt               = r20*vftabscale;
 585             vfitab           = rt;
 586             vfeps            = rt-vfitab;
 587             vfitab           = 1*4*vfitab;
 588
 589             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 590             F                = vftab[vfitab+1];
 591             Geps             = vfeps*vftab[vfitab+2];
 592             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 593             Fp               = F+Geps+Heps2;
 594             FF               = Fp+Geps+2.0*Heps2;
 595             felec            = -qq20*FF*vftabscale*rinv20;
 596
 597             fscal            = felec;
 598
 599             /* Calculate temporary vectorial force */
 600             tx               = fscal*dx20;
 601             ty               = fscal*dy20;
 602             tz               = fscal*dz20;
 603
 604             /* Update vectorial force */
 605             fix2            += tx;
 606             fiy2            += ty;
 607             fiz2            += tz;
 608             f[j_coord_offset+DIM*0+XX] -= tx;
 609             f[j_coord_offset+DIM*0+YY] -= ty;
 610             f[j_coord_offset+DIM*0+ZZ] -= tz;
 611
 612             /* Inner loop uses 114 flops */
 613         }
 614         /* End of innermost loop */
 615
 616         tx = ty = tz = 0;
 617         f[i_coord_offset+DIM*0+XX] += fix0;
 618         f[i_coord_offset+DIM*0+YY] += fiy0;
 619         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 620         tx                         += fix0;
 621         ty                         += fiy0;
 622         tz                         += fiz0;
 623         f[i_coord_offset+DIM*1+XX] += fix1;
 624         f[i_coord_offset+DIM*1+YY] += fiy1;
 625         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 626         tx                         += fix1;
 627         ty                         += fiy1;
 628         tz                         += fiz1;
 629         f[i_coord_offset+DIM*2+XX] += fix2;
 630         f[i_coord_offset+DIM*2+YY] += fiy2;
 631         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 632         tx                         += fix2;
 633         ty                         += fiy2;
 634         tz                         += fiz2;
 635         fshift[i_shift_offset+XX]  += tx;
 636         fshift[i_shift_offset+YY]  += ty;
 637         fshift[i_shift_offset+ZZ]  += tz;
 638
 639         /* Increment number of inner iterations */
 640         inneriter                  += j_index_end - j_index_start;
 641
 642         /* Outer loop uses 30 flops */
 643     }
 644
 645     /* Increment number of outer iterations */
 646     outeriter        += nri;
 647
 648     /* Update outer/inner flops */
 649
 650     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*114);
 651 }