src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwCSTab_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.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     int              vfitab;
  90     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  91     real             *vftab;
  92
  93     x                = xx[0];
  94     f                = ff[0];
  95
  96     nri              = nlist->nri;
  97     iinr             = nlist->iinr;
  98     jindex           = nlist->jindex;
  99     jjnr             = nlist->jjnr;
 100     shiftidx         = nlist->shift;
 101     gid              = nlist->gid;
 102     shiftvec         = fr->shift_vec[0];
 103     fshift           = fr->fshift[0];
 104     facel            = fr->epsfac;
 105     charge           = mdatoms->chargeA;
 106     krf              = fr->ic->k_rf;
 107     krf2             = krf*2.0;
 108     crf              = fr->ic->c_rf;
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112
 113     vftab            = kernel_data->table_vdw->data;
 114     vftabscale       = kernel_data->table_vdw->scale;
 115
 116     /* Setup water-specific parameters */
 117     inr              = nlist->iinr[0];
 118     iq0              = facel*charge[inr+0];
 119     iq1              = facel*charge[inr+1];
 120     iq2              = facel*charge[inr+2];
 121     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 122
 123     outeriter        = 0;
 124     inneriter        = 0;
 125
 126     /* Start outer loop over neighborlists */
 127     for(iidx=0; iidx<nri; iidx++)
 128     {
 129         /* Load shift vector for this list */
 130         i_shift_offset   = DIM*shiftidx[iidx];
 131         shX              = shiftvec[i_shift_offset+XX];
 132         shY              = shiftvec[i_shift_offset+YY];
 133         shZ              = shiftvec[i_shift_offset+ZZ];
 134
 135         /* Load limits for loop over neighbors */
 136         j_index_start    = jindex[iidx];
 137         j_index_end      = jindex[iidx+1];
 138
 139         /* Get outer coordinate index */
 140         inr              = iinr[iidx];
 141         i_coord_offset   = DIM*inr;
 142
 143         /* Load i particle coords and add shift vector */
 144         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 145         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 146         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 147         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 148         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 149         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 150         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 151         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 152         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 153
 154         fix0             = 0.0;
 155         fiy0             = 0.0;
 156         fiz0             = 0.0;
 157         fix1             = 0.0;
 158         fiy1             = 0.0;
 159         fiz1             = 0.0;
 160         fix2             = 0.0;
 161         fiy2             = 0.0;
 162         fiz2             = 0.0;
 163
 164         /* Reset potential sums */
 165         velecsum         = 0.0;
 166         vvdwsum          = 0.0;
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 170         {
 171             /* Get j neighbor index, and coordinate index */
 172             jnr              = jjnr[jidx];
 173             j_coord_offset   = DIM*jnr;
 174
 175             /* load j atom coordinates */
 176             jx0              = x[j_coord_offset+DIM*0+XX];
 177             jy0              = x[j_coord_offset+DIM*0+YY];
 178             jz0              = x[j_coord_offset+DIM*0+ZZ];
 179
 180             /* Calculate displacement vector */
 181             dx00             = ix0 - jx0;
 182             dy00             = iy0 - jy0;
 183             dz00             = iz0 - jz0;
 184             dx10             = ix1 - jx0;
 185             dy10             = iy1 - jy0;
 186             dz10             = iz1 - jz0;
 187             dx20             = ix2 - jx0;
 188             dy20             = iy2 - jy0;
 189             dz20             = iz2 - jz0;
 190
 191             /* Calculate squared distance and things based on it */
 192             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 193             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 194             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 195
 196             rinv00           = gmx_invsqrt(rsq00);
 197             rinv10           = gmx_invsqrt(rsq10);
 198             rinv20           = gmx_invsqrt(rsq20);
 199
 200             rinvsq00         = rinv00*rinv00;
 201             rinvsq10         = rinv10*rinv10;
 202             rinvsq20         = rinv20*rinv20;
 203
 204             /* Load parameters for j particles */
 205             jq0              = charge[jnr+0];
 206             vdwjidx0         = 2*vdwtype[jnr+0];
 207
 208             /**************************
 209              * CALCULATE INTERACTIONS *
 210              **************************/
 211
 212             r00              = rsq00*rinv00;
 213
 214             qq00             = iq0*jq0;
 215             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 216             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 217
 218             /* Calculate table index by multiplying r with table scale and truncate to integer */
 219             rt               = r00*vftabscale;
 220             vfitab           = rt;
 221             vfeps            = rt-vfitab;
 222             vfitab           = 2*4*vfitab;
 223
 224             /* REACTION-FIELD ELECTROSTATICS */
 225             velec            = qq00*(rinv00+krf*rsq00-crf);
 226             felec            = qq00*(rinv00*rinvsq00-krf2);
 227
 228             /* CUBIC SPLINE TABLE DISPERSION */
 229             vfitab          += 0;
 230             Y                = vftab[vfitab];
 231             F                = vftab[vfitab+1];
 232             Geps             = vfeps*vftab[vfitab+2];
 233             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 234             Fp               = F+Geps+Heps2;
 235             VV               = Y+vfeps*Fp;
 236             vvdw6            = c6_00*VV;
 237             FF               = Fp+Geps+2.0*Heps2;
 238             fvdw6            = c6_00*FF;
 239
 240             /* CUBIC SPLINE TABLE REPULSION */
 241             Y                = vftab[vfitab+4];
 242             F                = vftab[vfitab+5];
 243             Geps             = vfeps*vftab[vfitab+6];
 244             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 245             Fp               = F+Geps+Heps2;
 246             VV               = Y+vfeps*Fp;
 247             vvdw12           = c12_00*VV;
 248             FF               = Fp+Geps+2.0*Heps2;
 249             fvdw12           = c12_00*FF;
 250             vvdw             = vvdw12+vvdw6;
 251             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 252
 253             /* Update potential sums from outer loop */
 254             velecsum        += velec;
 255             vvdwsum         += vvdw;
 256
 257             fscal            = felec+fvdw;
 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             qq10             = iq1*jq0;
 277
 278             /* REACTION-FIELD ELECTROSTATICS */
 279             velec            = qq10*(rinv10+krf*rsq10-crf);
 280             felec            = qq10*(rinv10*rinvsq10-krf2);
 281
 282             /* Update potential sums from outer loop */
 283             velecsum        += velec;
 284
 285             fscal            = felec;
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = fscal*dx10;
 289             ty               = fscal*dy10;
 290             tz               = fscal*dz10;
 291
 292             /* Update vectorial force */
 293             fix1            += tx;
 294             fiy1            += ty;
 295             fiz1            += tz;
 296             f[j_coord_offset+DIM*0+XX] -= tx;
 297             f[j_coord_offset+DIM*0+YY] -= ty;
 298             f[j_coord_offset+DIM*0+ZZ] -= tz;
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             qq20             = iq2*jq0;
 305
 306             /* REACTION-FIELD ELECTROSTATICS */
 307             velec            = qq20*(rinv20+krf*rsq20-crf);
 308             felec            = qq20*(rinv20*rinvsq20-krf2);
 309
 310             /* Update potential sums from outer loop */
 311             velecsum        += velec;
 312
 313             fscal            = felec;
 314
 315             /* Calculate temporary vectorial force */
 316             tx               = fscal*dx20;
 317             ty               = fscal*dy20;
 318             tz               = fscal*dz20;
 319
 320             /* Update vectorial force */
 321             fix2            += tx;
 322             fiy2            += ty;
 323             fiz2            += tz;
 324             f[j_coord_offset+DIM*0+XX] -= tx;
 325             f[j_coord_offset+DIM*0+YY] -= ty;
 326             f[j_coord_offset+DIM*0+ZZ] -= tz;
 327
 328             /* Inner loop uses 130 flops */
 329         }
 330         /* End of innermost loop */
 331
 332         tx = ty = tz = 0;
 333         f[i_coord_offset+DIM*0+XX] += fix0;
 334         f[i_coord_offset+DIM*0+YY] += fiy0;
 335         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 336         tx                         += fix0;
 337         ty                         += fiy0;
 338         tz                         += fiz0;
 339         f[i_coord_offset+DIM*1+XX] += fix1;
 340         f[i_coord_offset+DIM*1+YY] += fiy1;
 341         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 342         tx                         += fix1;
 343         ty                         += fiy1;
 344         tz                         += fiz1;
 345         f[i_coord_offset+DIM*2+XX] += fix2;
 346         f[i_coord_offset+DIM*2+YY] += fiy2;
 347         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 348         tx                         += fix2;
 349         ty                         += fiy2;
 350         tz                         += fiz2;
 351         fshift[i_shift_offset+XX]  += tx;
 352         fshift[i_shift_offset+YY]  += ty;
 353         fshift[i_shift_offset+ZZ]  += tz;
 354
 355         ggid                        = gid[iidx];
 356         /* Update potential energies */
 357         kernel_data->energygrp_elec[ggid] += velecsum;
 358         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 359
 360         /* Increment number of inner iterations */
 361         inneriter                  += j_index_end - j_index_start;
 362
 363         /* Outer loop uses 32 flops */
 364     }
 365
 366     /* Increment number of outer iterations */
 367     outeriter        += nri;
 368
 369     /* Update outer/inner flops */
 370
 371     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*130);
 372 }
 373 /*
 374  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_c
 375  * Electrostatics interaction: ReactionField
 376  * VdW interaction:            CubicSplineTable
 377  * Geometry:                   Water3-Particle
 378  * Calculate force/pot:        Force
 379  */
 380 void
 381 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_c
 382                     (t_nblist                    * gmx_restrict       nlist,
 383                      rvec                        * gmx_restrict          xx,
 384                      rvec                        * gmx_restrict          ff,
 385                      t_forcerec                  * gmx_restrict          fr,
 386                      t_mdatoms                   * gmx_restrict     mdatoms,
 387                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 388                      t_nrnb                      * gmx_restrict        nrnb)
 389 {
 390     int              i_shift_offset,i_coord_offset,j_coord_offset;
 391     int              j_index_start,j_index_end;
 392     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 393     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 394     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 395     real             *shiftvec,*fshift,*x,*f;
 396     int              vdwioffset0;
 397     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 398     int              vdwioffset1;
 399     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 400     int              vdwioffset2;
 401     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 402     int              vdwjidx0;
 403     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 404     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 405     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 406     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 407     real             velec,felec,velecsum,facel,crf,krf,krf2;
 408     real             *charge;
 409     int              nvdwtype;
 410     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 411     int              *vdwtype;
 412     real             *vdwparam;
 413     int              vfitab;
 414     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 415     real             *vftab;
 416
 417     x                = xx[0];
 418     f                = ff[0];
 419
 420     nri              = nlist->nri;
 421     iinr             = nlist->iinr;
 422     jindex           = nlist->jindex;
 423     jjnr             = nlist->jjnr;
 424     shiftidx         = nlist->shift;
 425     gid              = nlist->gid;
 426     shiftvec         = fr->shift_vec[0];
 427     fshift           = fr->fshift[0];
 428     facel            = fr->epsfac;
 429     charge           = mdatoms->chargeA;
 430     krf              = fr->ic->k_rf;
 431     krf2             = krf*2.0;
 432     crf              = fr->ic->c_rf;
 433     nvdwtype         = fr->ntype;
 434     vdwparam         = fr->nbfp;
 435     vdwtype          = mdatoms->typeA;
 436
 437     vftab            = kernel_data->table_vdw->data;
 438     vftabscale       = kernel_data->table_vdw->scale;
 439
 440     /* Setup water-specific parameters */
 441     inr              = nlist->iinr[0];
 442     iq0              = facel*charge[inr+0];
 443     iq1              = facel*charge[inr+1];
 444     iq2              = facel*charge[inr+2];
 445     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 446
 447     outeriter        = 0;
 448     inneriter        = 0;
 449
 450     /* Start outer loop over neighborlists */
 451     for(iidx=0; iidx<nri; iidx++)
 452     {
 453         /* Load shift vector for this list */
 454         i_shift_offset   = DIM*shiftidx[iidx];
 455         shX              = shiftvec[i_shift_offset+XX];
 456         shY              = shiftvec[i_shift_offset+YY];
 457         shZ              = shiftvec[i_shift_offset+ZZ];
 458
 459         /* Load limits for loop over neighbors */
 460         j_index_start    = jindex[iidx];
 461         j_index_end      = jindex[iidx+1];
 462
 463         /* Get outer coordinate index */
 464         inr              = iinr[iidx];
 465         i_coord_offset   = DIM*inr;
 466
 467         /* Load i particle coords and add shift vector */
 468         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 469         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 470         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 471         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 472         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 473         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 474         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 475         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 476         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 477
 478         fix0             = 0.0;
 479         fiy0             = 0.0;
 480         fiz0             = 0.0;
 481         fix1             = 0.0;
 482         fiy1             = 0.0;
 483         fiz1             = 0.0;
 484         fix2             = 0.0;
 485         fiy2             = 0.0;
 486         fiz2             = 0.0;
 487
 488         /* Start inner kernel loop */
 489         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 490         {
 491             /* Get j neighbor index, and coordinate index */
 492             jnr              = jjnr[jidx];
 493             j_coord_offset   = DIM*jnr;
 494
 495             /* load j atom coordinates */
 496             jx0              = x[j_coord_offset+DIM*0+XX];
 497             jy0              = x[j_coord_offset+DIM*0+YY];
 498             jz0              = x[j_coord_offset+DIM*0+ZZ];
 499
 500             /* Calculate displacement vector */
 501             dx00             = ix0 - jx0;
 502             dy00             = iy0 - jy0;
 503             dz00             = iz0 - jz0;
 504             dx10             = ix1 - jx0;
 505             dy10             = iy1 - jy0;
 506             dz10             = iz1 - jz0;
 507             dx20             = ix2 - jx0;
 508             dy20             = iy2 - jy0;
 509             dz20             = iz2 - jz0;
 510
 511             /* Calculate squared distance and things based on it */
 512             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 513             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 514             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 515
 516             rinv00           = gmx_invsqrt(rsq00);
 517             rinv10           = gmx_invsqrt(rsq10);
 518             rinv20           = gmx_invsqrt(rsq20);
 519
 520             rinvsq00         = rinv00*rinv00;
 521             rinvsq10         = rinv10*rinv10;
 522             rinvsq20         = rinv20*rinv20;
 523
 524             /* Load parameters for j particles */
 525             jq0              = charge[jnr+0];
 526             vdwjidx0         = 2*vdwtype[jnr+0];
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             r00              = rsq00*rinv00;
 533
 534             qq00             = iq0*jq0;
 535             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 536             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 537
 538             /* Calculate table index by multiplying r with table scale and truncate to integer */
 539             rt               = r00*vftabscale;
 540             vfitab           = rt;
 541             vfeps            = rt-vfitab;
 542             vfitab           = 2*4*vfitab;
 543
 544             /* REACTION-FIELD ELECTROSTATICS */
 545             felec            = qq00*(rinv00*rinvsq00-krf2);
 546
 547             /* CUBIC SPLINE TABLE DISPERSION */
 548             vfitab          += 0;
 549             F                = vftab[vfitab+1];
 550             Geps             = vfeps*vftab[vfitab+2];
 551             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 552             Fp               = F+Geps+Heps2;
 553             FF               = Fp+Geps+2.0*Heps2;
 554             fvdw6            = c6_00*FF;
 555
 556             /* CUBIC SPLINE TABLE REPULSION */
 557             F                = vftab[vfitab+5];
 558             Geps             = vfeps*vftab[vfitab+6];
 559             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 560             Fp               = F+Geps+Heps2;
 561             FF               = Fp+Geps+2.0*Heps2;
 562             fvdw12           = c12_00*FF;
 563             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 564
 565             fscal            = felec+fvdw;
 566
 567             /* Calculate temporary vectorial force */
 568             tx               = fscal*dx00;
 569             ty               = fscal*dy00;
 570             tz               = fscal*dz00;
 571
 572             /* Update vectorial force */
 573             fix0            += tx;
 574             fiy0            += ty;
 575             fiz0            += tz;
 576             f[j_coord_offset+DIM*0+XX] -= tx;
 577             f[j_coord_offset+DIM*0+YY] -= ty;
 578             f[j_coord_offset+DIM*0+ZZ] -= tz;
 579
 580             /**************************
 581              * CALCULATE INTERACTIONS *
 582              **************************/
 583
 584             qq10             = iq1*jq0;
 585
 586             /* REACTION-FIELD ELECTROSTATICS */
 587             felec            = qq10*(rinv10*rinvsq10-krf2);
 588
 589             fscal            = felec;
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = fscal*dx10;
 593             ty               = fscal*dy10;
 594             tz               = fscal*dz10;
 595
 596             /* Update vectorial force */
 597             fix1            += tx;
 598             fiy1            += ty;
 599             fiz1            += tz;
 600             f[j_coord_offset+DIM*0+XX] -= tx;
 601             f[j_coord_offset+DIM*0+YY] -= ty;
 602             f[j_coord_offset+DIM*0+ZZ] -= tz;
 603
 604             /**************************
 605              * CALCULATE INTERACTIONS *
 606              **************************/
 607
 608             qq20             = iq2*jq0;
 609
 610             /* REACTION-FIELD ELECTROSTATICS */
 611             felec            = qq20*(rinv20*rinvsq20-krf2);
 612
 613             fscal            = felec;
 614
 615             /* Calculate temporary vectorial force */
 616             tx               = fscal*dx20;
 617             ty               = fscal*dy20;
 618             tz               = fscal*dz20;
 619
 620             /* Update vectorial force */
 621             fix2            += tx;
 622             fiy2            += ty;
 623             fiz2            += tz;
 624             f[j_coord_offset+DIM*0+XX] -= tx;
 625             f[j_coord_offset+DIM*0+YY] -= ty;
 626             f[j_coord_offset+DIM*0+ZZ] -= tz;
 627
 628             /* Inner loop uses 107 flops */
 629         }
 630         /* End of innermost loop */
 631
 632         tx = ty = tz = 0;
 633         f[i_coord_offset+DIM*0+XX] += fix0;
 634         f[i_coord_offset+DIM*0+YY] += fiy0;
 635         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 636         tx                         += fix0;
 637         ty                         += fiy0;
 638         tz                         += fiz0;
 639         f[i_coord_offset+DIM*1+XX] += fix1;
 640         f[i_coord_offset+DIM*1+YY] += fiy1;
 641         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 642         tx                         += fix1;
 643         ty                         += fiy1;
 644         tz                         += fiz1;
 645         f[i_coord_offset+DIM*2+XX] += fix2;
 646         f[i_coord_offset+DIM*2+YY] += fiy2;
 647         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 648         tx                         += fix2;
 649         ty                         += fiy2;
 650         tz                         += fiz2;
 651         fshift[i_shift_offset+XX]  += tx;
 652         fshift[i_shift_offset+YY]  += ty;
 653         fshift[i_shift_offset+ZZ]  += tz;
 654
 655         /* Increment number of inner iterations */
 656         inneriter                  += j_index_end - j_index_start;
 657
 658         /* Outer loop uses 30 flops */
 659     }
 660
 661     /* Increment number of outer iterations */
 662     outeriter        += nri;
 663
 664     /* Update outer/inner flops */
 665
 666     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*107);
 667 }