src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSh_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  *
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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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwLJSh_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              nvdwtype;
  84     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  85     int              *vdwtype;
  86     real             *vdwparam;
  87
  88     x                = xx[0];
  89     f                = ff[0];
  90
  91     nri              = nlist->nri;
  92     iinr             = nlist->iinr;
  93     jindex           = nlist->jindex;
  94     jjnr             = nlist->jjnr;
  95     shiftidx         = nlist->shift;
  96     gid              = nlist->gid;
  97     shiftvec         = fr->shift_vec[0];
  98     fshift           = fr->fshift[0];
  99     facel            = fr->epsfac;
 100     charge           = mdatoms->chargeA;
 101     krf              = fr->ic->k_rf;
 102     krf2             = krf*2.0;
 103     crf              = fr->ic->c_rf;
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     /* Setup water-specific parameters */
 109     inr              = nlist->iinr[0];
 110     iq0              = facel*charge[inr+0];
 111     iq1              = facel*charge[inr+1];
 112     iq2              = facel*charge[inr+2];
 113     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 114
 115     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 116     rcutoff          = fr->rcoulomb;
 117     rcutoff2         = rcutoff*rcutoff;
 118
 119     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 120     rvdw             = fr->rvdw;
 121
 122     outeriter        = 0;
 123     inneriter        = 0;
 124
 125     /* Start outer loop over neighborlists */
 126     for(iidx=0; iidx<nri; iidx++)
 127     {
 128         /* Load shift vector for this list */
 129         i_shift_offset   = DIM*shiftidx[iidx];
 130         shX              = shiftvec[i_shift_offset+XX];
 131         shY              = shiftvec[i_shift_offset+YY];
 132         shZ              = shiftvec[i_shift_offset+ZZ];
 133
 134         /* Load limits for loop over neighbors */
 135         j_index_start    = jindex[iidx];
 136         j_index_end      = jindex[iidx+1];
 137
 138         /* Get outer coordinate index */
 139         inr              = iinr[iidx];
 140         i_coord_offset   = DIM*inr;
 141
 142         /* Load i particle coords and add shift vector */
 143         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 144         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 145         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 146         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 147         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 148         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 149         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 150         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 151         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 152
 153         fix0             = 0.0;
 154         fiy0             = 0.0;
 155         fiz0             = 0.0;
 156         fix1             = 0.0;
 157         fiy1             = 0.0;
 158         fiz1             = 0.0;
 159         fix2             = 0.0;
 160         fiy2             = 0.0;
 161         fiz2             = 0.0;
 162
 163         /* Reset potential sums */
 164         velecsum         = 0.0;
 165         vvdwsum          = 0.0;
 166
 167         /* Start inner kernel loop */
 168         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 169         {
 170             /* Get j neighbor index, and coordinate index */
 171             jnr              = jjnr[jidx];
 172             j_coord_offset   = DIM*jnr;
 173
 174             /* load j atom coordinates */
 175             jx0              = x[j_coord_offset+DIM*0+XX];
 176             jy0              = x[j_coord_offset+DIM*0+YY];
 177             jz0              = x[j_coord_offset+DIM*0+ZZ];
 178
 179             /* Calculate displacement vector */
 180             dx00             = ix0 - jx0;
 181             dy00             = iy0 - jy0;
 182             dz00             = iz0 - jz0;
 183             dx10             = ix1 - jx0;
 184             dy10             = iy1 - jy0;
 185             dz10             = iz1 - jz0;
 186             dx20             = ix2 - jx0;
 187             dy20             = iy2 - jy0;
 188             dz20             = iz2 - jz0;
 189
 190             /* Calculate squared distance and things based on it */
 191             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 192             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 193             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 194
 195             rinv00           = gmx_invsqrt(rsq00);
 196             rinv10           = gmx_invsqrt(rsq10);
 197             rinv20           = gmx_invsqrt(rsq20);
 198
 199             rinvsq00         = rinv00*rinv00;
 200             rinvsq10         = rinv10*rinv10;
 201             rinvsq20         = rinv20*rinv20;
 202
 203             /* Load parameters for j particles */
 204             jq0              = charge[jnr+0];
 205             vdwjidx0         = 2*vdwtype[jnr+0];
 206
 207             /**************************
 208              * CALCULATE INTERACTIONS *
 209              **************************/
 210
 211             if (rsq00<rcutoff2)
 212             {
 213
 214             qq00             = iq0*jq0;
 215             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 216             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 217
 218             /* REACTION-FIELD ELECTROSTATICS */
 219             velec            = qq00*(rinv00+krf*rsq00-crf);
 220             felec            = qq00*(rinv00*rinvsq00-krf2);
 221
 222             /* LENNARD-JONES DISPERSION/REPULSION */
 223
 224             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 225             vvdw6            = c6_00*rinvsix;
 226             vvdw12           = c12_00*rinvsix*rinvsix;
 227             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 228             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 229
 230             /* Update potential sums from outer loop */
 231             velecsum        += velec;
 232             vvdwsum         += vvdw;
 233
 234             fscal            = felec+fvdw;
 235
 236             /* Calculate temporary vectorial force */
 237             tx               = fscal*dx00;
 238             ty               = fscal*dy00;
 239             tz               = fscal*dz00;
 240
 241             /* Update vectorial force */
 242             fix0            += tx;
 243             fiy0            += ty;
 244             fiz0            += tz;
 245             f[j_coord_offset+DIM*0+XX] -= tx;
 246             f[j_coord_offset+DIM*0+YY] -= ty;
 247             f[j_coord_offset+DIM*0+ZZ] -= tz;
 248
 249             }
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             if (rsq10<rcutoff2)
 256             {
 257
 258             qq10             = iq1*jq0;
 259
 260             /* REACTION-FIELD ELECTROSTATICS */
 261             velec            = qq10*(rinv10+krf*rsq10-crf);
 262             felec            = qq10*(rinv10*rinvsq10-krf2);
 263
 264             /* Update potential sums from outer loop */
 265             velecsum        += velec;
 266
 267             fscal            = felec;
 268
 269             /* Calculate temporary vectorial force */
 270             tx               = fscal*dx10;
 271             ty               = fscal*dy10;
 272             tz               = fscal*dz10;
 273
 274             /* Update vectorial force */
 275             fix1            += tx;
 276             fiy1            += ty;
 277             fiz1            += tz;
 278             f[j_coord_offset+DIM*0+XX] -= tx;
 279             f[j_coord_offset+DIM*0+YY] -= ty;
 280             f[j_coord_offset+DIM*0+ZZ] -= tz;
 281
 282             }
 283
 284             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             if (rsq20<rcutoff2)
 289             {
 290
 291             qq20             = iq2*jq0;
 292
 293             /* REACTION-FIELD ELECTROSTATICS */
 294             velec            = qq20*(rinv20+krf*rsq20-crf);
 295             felec            = qq20*(rinv20*rinvsq20-krf2);
 296
 297             /* Update potential sums from outer loop */
 298             velecsum        += velec;
 299
 300             fscal            = felec;
 301
 302             /* Calculate temporary vectorial force */
 303             tx               = fscal*dx20;
 304             ty               = fscal*dy20;
 305             tz               = fscal*dz20;
 306
 307             /* Update vectorial force */
 308             fix2            += tx;
 309             fiy2            += ty;
 310             fiz2            += tz;
 311             f[j_coord_offset+DIM*0+XX] -= tx;
 312             f[j_coord_offset+DIM*0+YY] -= ty;
 313             f[j_coord_offset+DIM*0+ZZ] -= tz;
 314
 315             }
 316
 317             /* Inner loop uses 113 flops */
 318         }
 319         /* End of innermost loop */
 320
 321         tx = ty = tz = 0;
 322         f[i_coord_offset+DIM*0+XX] += fix0;
 323         f[i_coord_offset+DIM*0+YY] += fiy0;
 324         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 325         tx                         += fix0;
 326         ty                         += fiy0;
 327         tz                         += fiz0;
 328         f[i_coord_offset+DIM*1+XX] += fix1;
 329         f[i_coord_offset+DIM*1+YY] += fiy1;
 330         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 331         tx                         += fix1;
 332         ty                         += fiy1;
 333         tz                         += fiz1;
 334         f[i_coord_offset+DIM*2+XX] += fix2;
 335         f[i_coord_offset+DIM*2+YY] += fiy2;
 336         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 337         tx                         += fix2;
 338         ty                         += fiy2;
 339         tz                         += fiz2;
 340         fshift[i_shift_offset+XX]  += tx;
 341         fshift[i_shift_offset+YY]  += ty;
 342         fshift[i_shift_offset+ZZ]  += tz;
 343
 344         ggid                        = gid[iidx];
 345         /* Update potential energies */
 346         kernel_data->energygrp_elec[ggid] += velecsum;
 347         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 348
 349         /* Increment number of inner iterations */
 350         inneriter                  += j_index_end - j_index_start;
 351
 352         /* Outer loop uses 32 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_VDW_W3_VF,outeriter*32 + inneriter*113);
 361 }
 362 /*
 363  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_c
 364  * Electrostatics interaction: ReactionField
 365  * VdW interaction:            LennardJones
 366  * Geometry:                   Water3-Particle
 367  * Calculate force/pot:        Force
 368  */
 369 void
 370 nb_kernel_ElecRFCut_VdwLJSh_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              nvdwtype;
 399     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 400     int              *vdwtype;
 401     real             *vdwparam;
 402
 403     x                = xx[0];
 404     f                = ff[0];
 405
 406     nri              = nlist->nri;
 407     iinr             = nlist->iinr;
 408     jindex           = nlist->jindex;
 409     jjnr             = nlist->jjnr;
 410     shiftidx         = nlist->shift;
 411     gid              = nlist->gid;
 412     shiftvec         = fr->shift_vec[0];
 413     fshift           = fr->fshift[0];
 414     facel            = fr->epsfac;
 415     charge           = mdatoms->chargeA;
 416     krf              = fr->ic->k_rf;
 417     krf2             = krf*2.0;
 418     crf              = fr->ic->c_rf;
 419     nvdwtype         = fr->ntype;
 420     vdwparam         = fr->nbfp;
 421     vdwtype          = mdatoms->typeA;
 422
 423     /* Setup water-specific parameters */
 424     inr              = nlist->iinr[0];
 425     iq0              = facel*charge[inr+0];
 426     iq1              = facel*charge[inr+1];
 427     iq2              = facel*charge[inr+2];
 428     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 429
 430     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 431     rcutoff          = fr->rcoulomb;
 432     rcutoff2         = rcutoff*rcutoff;
 433
 434     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 435     rvdw             = fr->rvdw;
 436
 437     outeriter        = 0;
 438     inneriter        = 0;
 439
 440     /* Start outer loop over neighborlists */
 441     for(iidx=0; iidx<nri; iidx++)
 442     {
 443         /* Load shift vector for this list */
 444         i_shift_offset   = DIM*shiftidx[iidx];
 445         shX              = shiftvec[i_shift_offset+XX];
 446         shY              = shiftvec[i_shift_offset+YY];
 447         shZ              = shiftvec[i_shift_offset+ZZ];
 448
 449         /* Load limits for loop over neighbors */
 450         j_index_start    = jindex[iidx];
 451         j_index_end      = jindex[iidx+1];
 452
 453         /* Get outer coordinate index */
 454         inr              = iinr[iidx];
 455         i_coord_offset   = DIM*inr;
 456
 457         /* Load i particle coords and add shift vector */
 458         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 459         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 460         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 461         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 462         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 463         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 464         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 465         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 466         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 467
 468         fix0             = 0.0;
 469         fiy0             = 0.0;
 470         fiz0             = 0.0;
 471         fix1             = 0.0;
 472         fiy1             = 0.0;
 473         fiz1             = 0.0;
 474         fix2             = 0.0;
 475         fiy2             = 0.0;
 476         fiz2             = 0.0;
 477
 478         /* Start inner kernel loop */
 479         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 480         {
 481             /* Get j neighbor index, and coordinate index */
 482             jnr              = jjnr[jidx];
 483             j_coord_offset   = DIM*jnr;
 484
 485             /* load j atom coordinates */
 486             jx0              = x[j_coord_offset+DIM*0+XX];
 487             jy0              = x[j_coord_offset+DIM*0+YY];
 488             jz0              = x[j_coord_offset+DIM*0+ZZ];
 489
 490             /* Calculate displacement vector */
 491             dx00             = ix0 - jx0;
 492             dy00             = iy0 - jy0;
 493             dz00             = iz0 - jz0;
 494             dx10             = ix1 - jx0;
 495             dy10             = iy1 - jy0;
 496             dz10             = iz1 - jz0;
 497             dx20             = ix2 - jx0;
 498             dy20             = iy2 - jy0;
 499             dz20             = iz2 - jz0;
 500
 501             /* Calculate squared distance and things based on it */
 502             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 503             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 504             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 505
 506             rinv00           = gmx_invsqrt(rsq00);
 507             rinv10           = gmx_invsqrt(rsq10);
 508             rinv20           = gmx_invsqrt(rsq20);
 509
 510             rinvsq00         = rinv00*rinv00;
 511             rinvsq10         = rinv10*rinv10;
 512             rinvsq20         = rinv20*rinv20;
 513
 514             /* Load parameters for j particles */
 515             jq0              = charge[jnr+0];
 516             vdwjidx0         = 2*vdwtype[jnr+0];
 517
 518             /**************************
 519              * CALCULATE INTERACTIONS *
 520              **************************/
 521
 522             if (rsq00<rcutoff2)
 523             {
 524
 525             qq00             = iq0*jq0;
 526             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 527             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 528
 529             /* REACTION-FIELD ELECTROSTATICS */
 530             felec            = qq00*(rinv00*rinvsq00-krf2);
 531
 532             /* LENNARD-JONES DISPERSION/REPULSION */
 533
 534             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 535             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 536
 537             fscal            = felec+fvdw;
 538
 539             /* Calculate temporary vectorial force */
 540             tx               = fscal*dx00;
 541             ty               = fscal*dy00;
 542             tz               = fscal*dz00;
 543
 544             /* Update vectorial force */
 545             fix0            += tx;
 546             fiy0            += ty;
 547             fiz0            += tz;
 548             f[j_coord_offset+DIM*0+XX] -= tx;
 549             f[j_coord_offset+DIM*0+YY] -= ty;
 550             f[j_coord_offset+DIM*0+ZZ] -= tz;
 551
 552             }
 553
 554             /**************************
 555              * CALCULATE INTERACTIONS *
 556              **************************/
 557
 558             if (rsq10<rcutoff2)
 559             {
 560
 561             qq10             = iq1*jq0;
 562
 563             /* REACTION-FIELD ELECTROSTATICS */
 564             felec            = qq10*(rinv10*rinvsq10-krf2);
 565
 566             fscal            = felec;
 567
 568             /* Calculate temporary vectorial force */
 569             tx               = fscal*dx10;
 570             ty               = fscal*dy10;
 571             tz               = fscal*dz10;
 572
 573             /* Update vectorial force */
 574             fix1            += tx;
 575             fiy1            += ty;
 576             fiz1            += tz;
 577             f[j_coord_offset+DIM*0+XX] -= tx;
 578             f[j_coord_offset+DIM*0+YY] -= ty;
 579             f[j_coord_offset+DIM*0+ZZ] -= tz;
 580
 581             }
 582
 583             /**************************
 584              * CALCULATE INTERACTIONS *
 585              **************************/
 586
 587             if (rsq20<rcutoff2)
 588             {
 589
 590             qq20             = iq2*jq0;
 591
 592             /* REACTION-FIELD ELECTROSTATICS */
 593             felec            = qq20*(rinv20*rinvsq20-krf2);
 594
 595             fscal            = felec;
 596
 597             /* Calculate temporary vectorial force */
 598             tx               = fscal*dx20;
 599             ty               = fscal*dy20;
 600             tz               = fscal*dz20;
 601
 602             /* Update vectorial force */
 603             fix2            += tx;
 604             fiy2            += ty;
 605             fiz2            += tz;
 606             f[j_coord_offset+DIM*0+XX] -= tx;
 607             f[j_coord_offset+DIM*0+YY] -= ty;
 608             f[j_coord_offset+DIM*0+ZZ] -= tz;
 609
 610             }
 611
 612             /* Inner loop uses 88 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_VDW_W3_F,outeriter*30 + inneriter*88);
 651 }