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, 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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSh_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
  90     x                = xx[0];
  91     f                = ff[0];
  92
  93     nri              = nlist->nri;
  94     iinr             = nlist->iinr;
  95     jindex           = nlist->jindex;
  96     jjnr             = nlist->jjnr;
  97     shiftidx         = nlist->shift;
  98     gid              = nlist->gid;
  99     shiftvec         = fr->shift_vec[0];
 100     fshift           = fr->fshift[0];
 101     facel            = fr->epsfac;
 102     charge           = mdatoms->chargeA;
 103     krf              = fr->ic->k_rf;
 104     krf2             = krf*2.0;
 105     crf              = fr->ic->c_rf;
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     /* Setup water-specific parameters */
 111     inr              = nlist->iinr[0];
 112     iq0              = facel*charge[inr+0];
 113     iq1              = facel*charge[inr+1];
 114     iq2              = facel*charge[inr+2];
 115     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 116
 117     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 118     rcutoff          = fr->rcoulomb;
 119     rcutoff2         = rcutoff*rcutoff;
 120
 121     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 122     rvdw             = fr->rvdw;
 123
 124     outeriter        = 0;
 125     inneriter        = 0;
 126
 127     /* Start outer loop over neighborlists */
 128     for(iidx=0; iidx<nri; iidx++)
 129     {
 130         /* Load shift vector for this list */
 131         i_shift_offset   = DIM*shiftidx[iidx];
 132         shX              = shiftvec[i_shift_offset+XX];
 133         shY              = shiftvec[i_shift_offset+YY];
 134         shZ              = shiftvec[i_shift_offset+ZZ];
 135
 136         /* Load limits for loop over neighbors */
 137         j_index_start    = jindex[iidx];
 138         j_index_end      = jindex[iidx+1];
 139
 140         /* Get outer coordinate index */
 141         inr              = iinr[iidx];
 142         i_coord_offset   = DIM*inr;
 143
 144         /* Load i particle coords and add shift vector */
 145         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 146         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 147         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 148         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 149         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 150         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 151         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 152         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 153         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 154
 155         fix0             = 0.0;
 156         fiy0             = 0.0;
 157         fiz0             = 0.0;
 158         fix1             = 0.0;
 159         fiy1             = 0.0;
 160         fiz1             = 0.0;
 161         fix2             = 0.0;
 162         fiy2             = 0.0;
 163         fiz2             = 0.0;
 164
 165         /* Reset potential sums */
 166         velecsum         = 0.0;
 167         vvdwsum          = 0.0;
 168
 169         /* Start inner kernel loop */
 170         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 171         {
 172             /* Get j neighbor index, and coordinate index */
 173             jnr              = jjnr[jidx];
 174             j_coord_offset   = DIM*jnr;
 175
 176             /* load j atom coordinates */
 177             jx0              = x[j_coord_offset+DIM*0+XX];
 178             jy0              = x[j_coord_offset+DIM*0+YY];
 179             jz0              = x[j_coord_offset+DIM*0+ZZ];
 180
 181             /* Calculate displacement vector */
 182             dx00             = ix0 - jx0;
 183             dy00             = iy0 - jy0;
 184             dz00             = iz0 - jz0;
 185             dx10             = ix1 - jx0;
 186             dy10             = iy1 - jy0;
 187             dz10             = iz1 - jz0;
 188             dx20             = ix2 - jx0;
 189             dy20             = iy2 - jy0;
 190             dz20             = iz2 - jz0;
 191
 192             /* Calculate squared distance and things based on it */
 193             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 194             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 195             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 196
 197             rinv00           = gmx_invsqrt(rsq00);
 198             rinv10           = gmx_invsqrt(rsq10);
 199             rinv20           = gmx_invsqrt(rsq20);
 200
 201             rinvsq00         = rinv00*rinv00;
 202             rinvsq10         = rinv10*rinv10;
 203             rinvsq20         = rinv20*rinv20;
 204
 205             /* Load parameters for j particles */
 206             jq0              = charge[jnr+0];
 207             vdwjidx0         = 2*vdwtype[jnr+0];
 208
 209             /**************************
 210              * CALCULATE INTERACTIONS *
 211              **************************/
 212
 213             if (rsq00<rcutoff2)
 214             {
 215
 216             qq00             = iq0*jq0;
 217             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 218             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 219
 220             /* REACTION-FIELD ELECTROSTATICS */
 221             velec            = qq00*(rinv00+krf*rsq00-crf);
 222             felec            = qq00*(rinv00*rinvsq00-krf2);
 223
 224             /* LENNARD-JONES DISPERSION/REPULSION */
 225
 226             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 227             vvdw6            = c6_00*rinvsix;
 228             vvdw12           = c12_00*rinvsix*rinvsix;
 229             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 230             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 231
 232             /* Update potential sums from outer loop */
 233             velecsum        += velec;
 234             vvdwsum         += vvdw;
 235
 236             fscal            = felec+fvdw;
 237
 238             /* Calculate temporary vectorial force */
 239             tx               = fscal*dx00;
 240             ty               = fscal*dy00;
 241             tz               = fscal*dz00;
 242
 243             /* Update vectorial force */
 244             fix0            += tx;
 245             fiy0            += ty;
 246             fiz0            += tz;
 247             f[j_coord_offset+DIM*0+XX] -= tx;
 248             f[j_coord_offset+DIM*0+YY] -= ty;
 249             f[j_coord_offset+DIM*0+ZZ] -= tz;
 250
 251             }
 252
 253             /**************************
 254              * CALCULATE INTERACTIONS *
 255              **************************/
 256
 257             if (rsq10<rcutoff2)
 258             {
 259
 260             qq10             = iq1*jq0;
 261
 262             /* REACTION-FIELD ELECTROSTATICS */
 263             velec            = qq10*(rinv10+krf*rsq10-crf);
 264             felec            = qq10*(rinv10*rinvsq10-krf2);
 265
 266             /* Update potential sums from outer loop */
 267             velecsum        += velec;
 268
 269             fscal            = felec;
 270
 271             /* Calculate temporary vectorial force */
 272             tx               = fscal*dx10;
 273             ty               = fscal*dy10;
 274             tz               = fscal*dz10;
 275
 276             /* Update vectorial force */
 277             fix1            += tx;
 278             fiy1            += ty;
 279             fiz1            += tz;
 280             f[j_coord_offset+DIM*0+XX] -= tx;
 281             f[j_coord_offset+DIM*0+YY] -= ty;
 282             f[j_coord_offset+DIM*0+ZZ] -= tz;
 283
 284             }
 285
 286             /**************************
 287              * CALCULATE INTERACTIONS *
 288              **************************/
 289
 290             if (rsq20<rcutoff2)
 291             {
 292
 293             qq20             = iq2*jq0;
 294
 295             /* REACTION-FIELD ELECTROSTATICS */
 296             velec            = qq20*(rinv20+krf*rsq20-crf);
 297             felec            = qq20*(rinv20*rinvsq20-krf2);
 298
 299             /* Update potential sums from outer loop */
 300             velecsum        += velec;
 301
 302             fscal            = felec;
 303
 304             /* Calculate temporary vectorial force */
 305             tx               = fscal*dx20;
 306             ty               = fscal*dy20;
 307             tz               = fscal*dz20;
 308
 309             /* Update vectorial force */
 310             fix2            += tx;
 311             fiy2            += ty;
 312             fiz2            += tz;
 313             f[j_coord_offset+DIM*0+XX] -= tx;
 314             f[j_coord_offset+DIM*0+YY] -= ty;
 315             f[j_coord_offset+DIM*0+ZZ] -= tz;
 316
 317             }
 318
 319             /* Inner loop uses 113 flops */
 320         }
 321         /* End of innermost loop */
 322
 323         tx = ty = tz = 0;
 324         f[i_coord_offset+DIM*0+XX] += fix0;
 325         f[i_coord_offset+DIM*0+YY] += fiy0;
 326         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 327         tx                         += fix0;
 328         ty                         += fiy0;
 329         tz                         += fiz0;
 330         f[i_coord_offset+DIM*1+XX] += fix1;
 331         f[i_coord_offset+DIM*1+YY] += fiy1;
 332         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 333         tx                         += fix1;
 334         ty                         += fiy1;
 335         tz                         += fiz1;
 336         f[i_coord_offset+DIM*2+XX] += fix2;
 337         f[i_coord_offset+DIM*2+YY] += fiy2;
 338         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 339         tx                         += fix2;
 340         ty                         += fiy2;
 341         tz                         += fiz2;
 342         fshift[i_shift_offset+XX]  += tx;
 343         fshift[i_shift_offset+YY]  += ty;
 344         fshift[i_shift_offset+ZZ]  += tz;
 345
 346         ggid                        = gid[iidx];
 347         /* Update potential energies */
 348         kernel_data->energygrp_elec[ggid] += velecsum;
 349         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 350
 351         /* Increment number of inner iterations */
 352         inneriter                  += j_index_end - j_index_start;
 353
 354         /* Outer loop uses 32 flops */
 355     }
 356
 357     /* Increment number of outer iterations */
 358     outeriter        += nri;
 359
 360     /* Update outer/inner flops */
 361
 362     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*113);
 363 }
 364 /*
 365  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_c
 366  * Electrostatics interaction: ReactionField
 367  * VdW interaction:            LennardJones
 368  * Geometry:                   Water3-Particle
 369  * Calculate force/pot:        Force
 370  */
 371 void
 372 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_c
 373                     (t_nblist                    * gmx_restrict       nlist,
 374                      rvec                        * gmx_restrict          xx,
 375                      rvec                        * gmx_restrict          ff,
 376                      t_forcerec                  * gmx_restrict          fr,
 377                      t_mdatoms                   * gmx_restrict     mdatoms,
 378                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 379                      t_nrnb                      * gmx_restrict        nrnb)
 380 {
 381     int              i_shift_offset,i_coord_offset,j_coord_offset;
 382     int              j_index_start,j_index_end;
 383     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 384     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 385     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 386     real             *shiftvec,*fshift,*x,*f;
 387     int              vdwioffset0;
 388     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 389     int              vdwioffset1;
 390     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 391     int              vdwioffset2;
 392     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 393     int              vdwjidx0;
 394     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 395     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 396     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 397     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 398     real             velec,felec,velecsum,facel,crf,krf,krf2;
 399     real             *charge;
 400     int              nvdwtype;
 401     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 402     int              *vdwtype;
 403     real             *vdwparam;
 404
 405     x                = xx[0];
 406     f                = ff[0];
 407
 408     nri              = nlist->nri;
 409     iinr             = nlist->iinr;
 410     jindex           = nlist->jindex;
 411     jjnr             = nlist->jjnr;
 412     shiftidx         = nlist->shift;
 413     gid              = nlist->gid;
 414     shiftvec         = fr->shift_vec[0];
 415     fshift           = fr->fshift[0];
 416     facel            = fr->epsfac;
 417     charge           = mdatoms->chargeA;
 418     krf              = fr->ic->k_rf;
 419     krf2             = krf*2.0;
 420     crf              = fr->ic->c_rf;
 421     nvdwtype         = fr->ntype;
 422     vdwparam         = fr->nbfp;
 423     vdwtype          = mdatoms->typeA;
 424
 425     /* Setup water-specific parameters */
 426     inr              = nlist->iinr[0];
 427     iq0              = facel*charge[inr+0];
 428     iq1              = facel*charge[inr+1];
 429     iq2              = facel*charge[inr+2];
 430     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 431
 432     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 433     rcutoff          = fr->rcoulomb;
 434     rcutoff2         = rcutoff*rcutoff;
 435
 436     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 437     rvdw             = fr->rvdw;
 438
 439     outeriter        = 0;
 440     inneriter        = 0;
 441
 442     /* Start outer loop over neighborlists */
 443     for(iidx=0; iidx<nri; iidx++)
 444     {
 445         /* Load shift vector for this list */
 446         i_shift_offset   = DIM*shiftidx[iidx];
 447         shX              = shiftvec[i_shift_offset+XX];
 448         shY              = shiftvec[i_shift_offset+YY];
 449         shZ              = shiftvec[i_shift_offset+ZZ];
 450
 451         /* Load limits for loop over neighbors */
 452         j_index_start    = jindex[iidx];
 453         j_index_end      = jindex[iidx+1];
 454
 455         /* Get outer coordinate index */
 456         inr              = iinr[iidx];
 457         i_coord_offset   = DIM*inr;
 458
 459         /* Load i particle coords and add shift vector */
 460         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 461         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 462         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 463         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 464         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 465         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 466         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 467         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 468         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 469
 470         fix0             = 0.0;
 471         fiy0             = 0.0;
 472         fiz0             = 0.0;
 473         fix1             = 0.0;
 474         fiy1             = 0.0;
 475         fiz1             = 0.0;
 476         fix2             = 0.0;
 477         fiy2             = 0.0;
 478         fiz2             = 0.0;
 479
 480         /* Start inner kernel loop */
 481         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 482         {
 483             /* Get j neighbor index, and coordinate index */
 484             jnr              = jjnr[jidx];
 485             j_coord_offset   = DIM*jnr;
 486
 487             /* load j atom coordinates */
 488             jx0              = x[j_coord_offset+DIM*0+XX];
 489             jy0              = x[j_coord_offset+DIM*0+YY];
 490             jz0              = x[j_coord_offset+DIM*0+ZZ];
 491
 492             /* Calculate displacement vector */
 493             dx00             = ix0 - jx0;
 494             dy00             = iy0 - jy0;
 495             dz00             = iz0 - jz0;
 496             dx10             = ix1 - jx0;
 497             dy10             = iy1 - jy0;
 498             dz10             = iz1 - jz0;
 499             dx20             = ix2 - jx0;
 500             dy20             = iy2 - jy0;
 501             dz20             = iz2 - jz0;
 502
 503             /* Calculate squared distance and things based on it */
 504             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 505             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 506             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 507
 508             rinv00           = gmx_invsqrt(rsq00);
 509             rinv10           = gmx_invsqrt(rsq10);
 510             rinv20           = gmx_invsqrt(rsq20);
 511
 512             rinvsq00         = rinv00*rinv00;
 513             rinvsq10         = rinv10*rinv10;
 514             rinvsq20         = rinv20*rinv20;
 515
 516             /* Load parameters for j particles */
 517             jq0              = charge[jnr+0];
 518             vdwjidx0         = 2*vdwtype[jnr+0];
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             if (rsq00<rcutoff2)
 525             {
 526
 527             qq00             = iq0*jq0;
 528             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 529             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 530
 531             /* REACTION-FIELD ELECTROSTATICS */
 532             felec            = qq00*(rinv00*rinvsq00-krf2);
 533
 534             /* LENNARD-JONES DISPERSION/REPULSION */
 535
 536             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 537             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 538
 539             fscal            = felec+fvdw;
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = fscal*dx00;
 543             ty               = fscal*dy00;
 544             tz               = fscal*dz00;
 545
 546             /* Update vectorial force */
 547             fix0            += tx;
 548             fiy0            += ty;
 549             fiz0            += tz;
 550             f[j_coord_offset+DIM*0+XX] -= tx;
 551             f[j_coord_offset+DIM*0+YY] -= ty;
 552             f[j_coord_offset+DIM*0+ZZ] -= tz;
 553
 554             }
 555
 556             /**************************
 557              * CALCULATE INTERACTIONS *
 558              **************************/
 559
 560             if (rsq10<rcutoff2)
 561             {
 562
 563             qq10             = iq1*jq0;
 564
 565             /* REACTION-FIELD ELECTROSTATICS */
 566             felec            = qq10*(rinv10*rinvsq10-krf2);
 567
 568             fscal            = felec;
 569
 570             /* Calculate temporary vectorial force */
 571             tx               = fscal*dx10;
 572             ty               = fscal*dy10;
 573             tz               = fscal*dz10;
 574
 575             /* Update vectorial force */
 576             fix1            += tx;
 577             fiy1            += ty;
 578             fiz1            += tz;
 579             f[j_coord_offset+DIM*0+XX] -= tx;
 580             f[j_coord_offset+DIM*0+YY] -= ty;
 581             f[j_coord_offset+DIM*0+ZZ] -= tz;
 582
 583             }
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             if (rsq20<rcutoff2)
 590             {
 591
 592             qq20             = iq2*jq0;
 593
 594             /* REACTION-FIELD ELECTROSTATICS */
 595             felec            = qq20*(rinv20*rinvsq20-krf2);
 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             }
 613
 614             /* Inner loop uses 88 flops */
 615         }
 616         /* End of innermost loop */
 617
 618         tx = ty = tz = 0;
 619         f[i_coord_offset+DIM*0+XX] += fix0;
 620         f[i_coord_offset+DIM*0+YY] += fiy0;
 621         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 622         tx                         += fix0;
 623         ty                         += fiy0;
 624         tz                         += fiz0;
 625         f[i_coord_offset+DIM*1+XX] += fix1;
 626         f[i_coord_offset+DIM*1+YY] += fiy1;
 627         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 628         tx                         += fix1;
 629         ty                         += fiy1;
 630         tz                         += fiz1;
 631         f[i_coord_offset+DIM*2+XX] += fix2;
 632         f[i_coord_offset+DIM*2+YY] += fiy2;
 633         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 634         tx                         += fix2;
 635         ty                         += fiy2;
 636         tz                         += fiz2;
 637         fshift[i_shift_offset+XX]  += tx;
 638         fshift[i_shift_offset+YY]  += ty;
 639         fshift[i_shift_offset+ZZ]  += tz;
 640
 641         /* Increment number of inner iterations */
 642         inneriter                  += j_index_end - j_index_start;
 643
 644         /* Outer loop uses 30 flops */
 645     }
 646
 647     /* Increment number of outer iterations */
 648     outeriter        += nri;
 649
 650     /* Update outer/inner flops */
 651
 652     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*88);
 653 }