src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_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_ElecRFCut_VdwLJSh_GeomW3P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              nvdwtype;
  70     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  71     int              *vdwtype;
  72     real             *vdwparam;
  73
  74     x                = xx[0];
  75     f                = ff[0];
  76
  77     nri              = nlist->nri;
  78     iinr             = nlist->iinr;
  79     jindex           = nlist->jindex;
  80     jjnr             = nlist->jjnr;
  81     shiftidx         = nlist->shift;
  82     gid              = nlist->gid;
  83     shiftvec         = fr->shift_vec[0];
  84     fshift           = fr->fshift[0];
  85     facel            = fr->epsfac;
  86     charge           = mdatoms->chargeA;
  87     krf              = fr->ic->k_rf;
  88     krf2             = krf*2.0;
  89     crf              = fr->ic->c_rf;
  90     nvdwtype         = fr->ntype;
  91     vdwparam         = fr->nbfp;
  92     vdwtype          = mdatoms->typeA;
  93
  94     /* Setup water-specific parameters */
  95     inr              = nlist->iinr[0];
  96     iq0              = facel*charge[inr+0];
  97     iq1              = facel*charge[inr+1];
  98     iq2              = facel*charge[inr+2];
  99     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 100
 101     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 102     rcutoff          = fr->rcoulomb;
 103     rcutoff2         = rcutoff*rcutoff;
 104
 105     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 106     rvdw             = fr->rvdw;
 107
 108     outeriter        = 0;
 109     inneriter        = 0;
 110
 111     /* Start outer loop over neighborlists */
 112     for(iidx=0; iidx<nri; iidx++)
 113     {
 114         /* Load shift vector for this list */
 115         i_shift_offset   = DIM*shiftidx[iidx];
 116         shX              = shiftvec[i_shift_offset+XX];
 117         shY              = shiftvec[i_shift_offset+YY];
 118         shZ              = shiftvec[i_shift_offset+ZZ];
 119
 120         /* Load limits for loop over neighbors */
 121         j_index_start    = jindex[iidx];
 122         j_index_end      = jindex[iidx+1];
 123
 124         /* Get outer coordinate index */
 125         inr              = iinr[iidx];
 126         i_coord_offset   = DIM*inr;
 127
 128         /* Load i particle coords and add shift vector */
 129         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 130         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 131         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 132         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 133         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 134         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 135         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 136         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 137         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 138
 139         fix0             = 0.0;
 140         fiy0             = 0.0;
 141         fiz0             = 0.0;
 142         fix1             = 0.0;
 143         fiy1             = 0.0;
 144         fiz1             = 0.0;
 145         fix2             = 0.0;
 146         fiy2             = 0.0;
 147         fiz2             = 0.0;
 148
 149         /* Reset potential sums */
 150         velecsum         = 0.0;
 151         vvdwsum          = 0.0;
 152
 153         /* Start inner kernel loop */
 154         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 155         {
 156             /* Get j neighbor index, and coordinate index */
 157             jnr              = jjnr[jidx];
 158             j_coord_offset   = DIM*jnr;
 159
 160             /* load j atom coordinates */
 161             jx0              = x[j_coord_offset+DIM*0+XX];
 162             jy0              = x[j_coord_offset+DIM*0+YY];
 163             jz0              = x[j_coord_offset+DIM*0+ZZ];
 164
 165             /* Calculate displacement vector */
 166             dx00             = ix0 - jx0;
 167             dy00             = iy0 - jy0;
 168             dz00             = iz0 - jz0;
 169             dx10             = ix1 - jx0;
 170             dy10             = iy1 - jy0;
 171             dz10             = iz1 - jz0;
 172             dx20             = ix2 - jx0;
 173             dy20             = iy2 - jy0;
 174             dz20             = iz2 - jz0;
 175
 176             /* Calculate squared distance and things based on it */
 177             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 178             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 179             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 180
 181             rinv00           = gmx_invsqrt(rsq00);
 182             rinv10           = gmx_invsqrt(rsq10);
 183             rinv20           = gmx_invsqrt(rsq20);
 184
 185             rinvsq00         = rinv00*rinv00;
 186             rinvsq10         = rinv10*rinv10;
 187             rinvsq20         = rinv20*rinv20;
 188
 189             /* Load parameters for j particles */
 190             jq0              = charge[jnr+0];
 191             vdwjidx0         = 2*vdwtype[jnr+0];
 192
 193             /**************************
 194              * CALCULATE INTERACTIONS *
 195              **************************/
 196
 197             if (rsq00<rcutoff2)
 198             {
 199
 200             qq00             = iq0*jq0;
 201             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 202             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 203
 204             /* REACTION-FIELD ELECTROSTATICS */
 205             velec            = qq00*(rinv00+krf*rsq00-crf);
 206             felec            = qq00*(rinv00*rinvsq00-krf2);
 207
 208             /* LENNARD-JONES DISPERSION/REPULSION */
 209
 210             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 211             vvdw6            = c6_00*rinvsix;
 212             vvdw12           = c12_00*rinvsix*rinvsix;
 213             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 214             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 215
 216             /* Update potential sums from outer loop */
 217             velecsum        += velec;
 218             vvdwsum         += vvdw;
 219
 220             fscal            = felec+fvdw;
 221
 222             /* Calculate temporary vectorial force */
 223             tx               = fscal*dx00;
 224             ty               = fscal*dy00;
 225             tz               = fscal*dz00;
 226
 227             /* Update vectorial force */
 228             fix0            += tx;
 229             fiy0            += ty;
 230             fiz0            += tz;
 231             f[j_coord_offset+DIM*0+XX] -= tx;
 232             f[j_coord_offset+DIM*0+YY] -= ty;
 233             f[j_coord_offset+DIM*0+ZZ] -= tz;
 234
 235             }
 236
 237             /**************************
 238              * CALCULATE INTERACTIONS *
 239              **************************/
 240
 241             if (rsq10<rcutoff2)
 242             {
 243
 244             qq10             = iq1*jq0;
 245
 246             /* REACTION-FIELD ELECTROSTATICS */
 247             velec            = qq10*(rinv10+krf*rsq10-crf);
 248             felec            = qq10*(rinv10*rinvsq10-krf2);
 249
 250             /* Update potential sums from outer loop */
 251             velecsum        += velec;
 252
 253             fscal            = felec;
 254
 255             /* Calculate temporary vectorial force */
 256             tx               = fscal*dx10;
 257             ty               = fscal*dy10;
 258             tz               = fscal*dz10;
 259
 260             /* Update vectorial force */
 261             fix1            += tx;
 262             fiy1            += ty;
 263             fiz1            += tz;
 264             f[j_coord_offset+DIM*0+XX] -= tx;
 265             f[j_coord_offset+DIM*0+YY] -= ty;
 266             f[j_coord_offset+DIM*0+ZZ] -= tz;
 267
 268             }
 269
 270             /**************************
 271              * CALCULATE INTERACTIONS *
 272              **************************/
 273
 274             if (rsq20<rcutoff2)
 275             {
 276
 277             qq20             = iq2*jq0;
 278
 279             /* REACTION-FIELD ELECTROSTATICS */
 280             velec            = qq20*(rinv20+krf*rsq20-crf);
 281             felec            = qq20*(rinv20*rinvsq20-krf2);
 282
 283             /* Update potential sums from outer loop */
 284             velecsum        += velec;
 285
 286             fscal            = felec;
 287
 288             /* Calculate temporary vectorial force */
 289             tx               = fscal*dx20;
 290             ty               = fscal*dy20;
 291             tz               = fscal*dz20;
 292
 293             /* Update vectorial force */
 294             fix2            += tx;
 295             fiy2            += ty;
 296             fiz2            += tz;
 297             f[j_coord_offset+DIM*0+XX] -= tx;
 298             f[j_coord_offset+DIM*0+YY] -= ty;
 299             f[j_coord_offset+DIM*0+ZZ] -= tz;
 300
 301             }
 302
 303             /* Inner loop uses 113 flops */
 304         }
 305         /* End of innermost loop */
 306
 307         tx = ty = tz = 0;
 308         f[i_coord_offset+DIM*0+XX] += fix0;
 309         f[i_coord_offset+DIM*0+YY] += fiy0;
 310         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 311         tx                         += fix0;
 312         ty                         += fiy0;
 313         tz                         += fiz0;
 314         f[i_coord_offset+DIM*1+XX] += fix1;
 315         f[i_coord_offset+DIM*1+YY] += fiy1;
 316         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 317         tx                         += fix1;
 318         ty                         += fiy1;
 319         tz                         += fiz1;
 320         f[i_coord_offset+DIM*2+XX] += fix2;
 321         f[i_coord_offset+DIM*2+YY] += fiy2;
 322         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 323         tx                         += fix2;
 324         ty                         += fiy2;
 325         tz                         += fiz2;
 326         fshift[i_shift_offset+XX]  += tx;
 327         fshift[i_shift_offset+YY]  += ty;
 328         fshift[i_shift_offset+ZZ]  += tz;
 329
 330         ggid                        = gid[iidx];
 331         /* Update potential energies */
 332         kernel_data->energygrp_elec[ggid] += velecsum;
 333         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 334
 335         /* Increment number of inner iterations */
 336         inneriter                  += j_index_end - j_index_start;
 337
 338         /* Outer loop uses 32 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_VDW_W3_VF,outeriter*32 + inneriter*113);
 347 }
 348 /*
 349  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_c
 350  * Electrostatics interaction: ReactionField
 351  * VdW interaction:            LennardJones
 352  * Geometry:                   Water3-Particle
 353  * Calculate force/pot:        Force
 354  */
 355 void
 356 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_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              vdwioffset0;
 372     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 373     int              vdwioffset1;
 374     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 375     int              vdwioffset2;
 376     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 377     int              vdwjidx0;
 378     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 379     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 380     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 381     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 382     real             velec,felec,velecsum,facel,crf,krf,krf2;
 383     real             *charge;
 384     int              nvdwtype;
 385     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 386     int              *vdwtype;
 387     real             *vdwparam;
 388
 389     x                = xx[0];
 390     f                = ff[0];
 391
 392     nri              = nlist->nri;
 393     iinr             = nlist->iinr;
 394     jindex           = nlist->jindex;
 395     jjnr             = nlist->jjnr;
 396     shiftidx         = nlist->shift;
 397     gid              = nlist->gid;
 398     shiftvec         = fr->shift_vec[0];
 399     fshift           = fr->fshift[0];
 400     facel            = fr->epsfac;
 401     charge           = mdatoms->chargeA;
 402     krf              = fr->ic->k_rf;
 403     krf2             = krf*2.0;
 404     crf              = fr->ic->c_rf;
 405     nvdwtype         = fr->ntype;
 406     vdwparam         = fr->nbfp;
 407     vdwtype          = mdatoms->typeA;
 408
 409     /* Setup water-specific parameters */
 410     inr              = nlist->iinr[0];
 411     iq0              = facel*charge[inr+0];
 412     iq1              = facel*charge[inr+1];
 413     iq2              = facel*charge[inr+2];
 414     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 415
 416     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 417     rcutoff          = fr->rcoulomb;
 418     rcutoff2         = rcutoff*rcutoff;
 419
 420     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 421     rvdw             = fr->rvdw;
 422
 423     outeriter        = 0;
 424     inneriter        = 0;
 425
 426     /* Start outer loop over neighborlists */
 427     for(iidx=0; iidx<nri; iidx++)
 428     {
 429         /* Load shift vector for this list */
 430         i_shift_offset   = DIM*shiftidx[iidx];
 431         shX              = shiftvec[i_shift_offset+XX];
 432         shY              = shiftvec[i_shift_offset+YY];
 433         shZ              = shiftvec[i_shift_offset+ZZ];
 434
 435         /* Load limits for loop over neighbors */
 436         j_index_start    = jindex[iidx];
 437         j_index_end      = jindex[iidx+1];
 438
 439         /* Get outer coordinate index */
 440         inr              = iinr[iidx];
 441         i_coord_offset   = DIM*inr;
 442
 443         /* Load i particle coords and add shift vector */
 444         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 445         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 446         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 447         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 448         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 449         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 450         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 451         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 452         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 453
 454         fix0             = 0.0;
 455         fiy0             = 0.0;
 456         fiz0             = 0.0;
 457         fix1             = 0.0;
 458         fiy1             = 0.0;
 459         fiz1             = 0.0;
 460         fix2             = 0.0;
 461         fiy2             = 0.0;
 462         fiz2             = 0.0;
 463
 464         /* Start inner kernel loop */
 465         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 466         {
 467             /* Get j neighbor index, and coordinate index */
 468             jnr              = jjnr[jidx];
 469             j_coord_offset   = DIM*jnr;
 470
 471             /* load j atom coordinates */
 472             jx0              = x[j_coord_offset+DIM*0+XX];
 473             jy0              = x[j_coord_offset+DIM*0+YY];
 474             jz0              = x[j_coord_offset+DIM*0+ZZ];
 475
 476             /* Calculate displacement vector */
 477             dx00             = ix0 - jx0;
 478             dy00             = iy0 - jy0;
 479             dz00             = iz0 - jz0;
 480             dx10             = ix1 - jx0;
 481             dy10             = iy1 - jy0;
 482             dz10             = iz1 - jz0;
 483             dx20             = ix2 - jx0;
 484             dy20             = iy2 - jy0;
 485             dz20             = iz2 - jz0;
 486
 487             /* Calculate squared distance and things based on it */
 488             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 489             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 490             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 491
 492             rinv00           = gmx_invsqrt(rsq00);
 493             rinv10           = gmx_invsqrt(rsq10);
 494             rinv20           = gmx_invsqrt(rsq20);
 495
 496             rinvsq00         = rinv00*rinv00;
 497             rinvsq10         = rinv10*rinv10;
 498             rinvsq20         = rinv20*rinv20;
 499
 500             /* Load parameters for j particles */
 501             jq0              = charge[jnr+0];
 502             vdwjidx0         = 2*vdwtype[jnr+0];
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             if (rsq00<rcutoff2)
 509             {
 510
 511             qq00             = iq0*jq0;
 512             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 513             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 514
 515             /* REACTION-FIELD ELECTROSTATICS */
 516             felec            = qq00*(rinv00*rinvsq00-krf2);
 517
 518             /* LENNARD-JONES DISPERSION/REPULSION */
 519
 520             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 521             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 522
 523             fscal            = felec+fvdw;
 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
 540             /**************************
 541              * CALCULATE INTERACTIONS *
 542              **************************/
 543
 544             if (rsq10<rcutoff2)
 545             {
 546
 547             qq10             = iq1*jq0;
 548
 549             /* REACTION-FIELD ELECTROSTATICS */
 550             felec            = qq10*(rinv10*rinvsq10-krf2);
 551
 552             fscal            = felec;
 553
 554             /* Calculate temporary vectorial force */
 555             tx               = fscal*dx10;
 556             ty               = fscal*dy10;
 557             tz               = fscal*dz10;
 558
 559             /* Update vectorial force */
 560             fix1            += tx;
 561             fiy1            += ty;
 562             fiz1            += tz;
 563             f[j_coord_offset+DIM*0+XX] -= tx;
 564             f[j_coord_offset+DIM*0+YY] -= ty;
 565             f[j_coord_offset+DIM*0+ZZ] -= tz;
 566
 567             }
 568
 569             /**************************
 570              * CALCULATE INTERACTIONS *
 571              **************************/
 572
 573             if (rsq20<rcutoff2)
 574             {
 575
 576             qq20             = iq2*jq0;
 577
 578             /* REACTION-FIELD ELECTROSTATICS */
 579             felec            = qq20*(rinv20*rinvsq20-krf2);
 580
 581             fscal            = felec;
 582
 583             /* Calculate temporary vectorial force */
 584             tx               = fscal*dx20;
 585             ty               = fscal*dy20;
 586             tz               = fscal*dz20;
 587
 588             /* Update vectorial force */
 589             fix2            += tx;
 590             fiy2            += ty;
 591             fiz2            += tz;
 592             f[j_coord_offset+DIM*0+XX] -= tx;
 593             f[j_coord_offset+DIM*0+YY] -= ty;
 594             f[j_coord_offset+DIM*0+ZZ] -= tz;
 595
 596             }
 597
 598             /* Inner loop uses 88 flops */
 599         }
 600         /* End of innermost loop */
 601
 602         tx = ty = tz = 0;
 603         f[i_coord_offset+DIM*0+XX] += fix0;
 604         f[i_coord_offset+DIM*0+YY] += fiy0;
 605         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 606         tx                         += fix0;
 607         ty                         += fiy0;
 608         tz                         += fiz0;
 609         f[i_coord_offset+DIM*1+XX] += fix1;
 610         f[i_coord_offset+DIM*1+YY] += fiy1;
 611         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 612         tx                         += fix1;
 613         ty                         += fiy1;
 614         tz                         += fiz1;
 615         f[i_coord_offset+DIM*2+XX] += fix2;
 616         f[i_coord_offset+DIM*2+YY] += fiy2;
 617         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 618         tx                         += fix2;
 619         ty                         += fiy2;
 620         tz                         += fiz2;
 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_VDW_W3_F,outeriter*30 + inneriter*88);
 637 }