src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_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_VdwBhamSh_GeomW3P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwBhamSh_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      = 3*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         = 3*vdwtype[jnr+0];
 206
 207             /**************************
 208              * CALCULATE INTERACTIONS *
 209              **************************/
 210
 211             if (rsq00<rcutoff2)
 212             {
 213
 214             r00              = rsq00*rinv00;
 215
 216             qq00             = iq0*jq0;
 217             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 218             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 219             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 220
 221             /* REACTION-FIELD ELECTROSTATICS */
 222             velec            = qq00*(rinv00+krf*rsq00-crf);
 223             felec            = qq00*(rinv00*rinvsq00-krf2);
 224
 225             /* BUCKINGHAM DISPERSION/REPULSION */
 226             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 227             vvdw6            = c6_00*rinvsix;
 228             br               = cexp2_00*r00;
 229             vvdwexp          = cexp1_00*exp(-br);
 230             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 231             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 232
 233             /* Update potential sums from outer loop */
 234             velecsum        += velec;
 235             vvdwsum         += vvdw;
 236
 237             fscal            = felec+fvdw;
 238
 239             /* Calculate temporary vectorial force */
 240             tx               = fscal*dx00;
 241             ty               = fscal*dy00;
 242             tz               = fscal*dz00;
 243
 244             /* Update vectorial force */
 245             fix0            += tx;
 246             fiy0            += ty;
 247             fiz0            += tz;
 248             f[j_coord_offset+DIM*0+XX] -= tx;
 249             f[j_coord_offset+DIM*0+YY] -= ty;
 250             f[j_coord_offset+DIM*0+ZZ] -= tz;
 251
 252             }
 253
 254             /**************************
 255              * CALCULATE INTERACTIONS *
 256              **************************/
 257
 258             if (rsq10<rcutoff2)
 259             {
 260
 261             qq10             = iq1*jq0;
 262
 263             /* REACTION-FIELD ELECTROSTATICS */
 264             velec            = qq10*(rinv10+krf*rsq10-crf);
 265             felec            = qq10*(rinv10*rinvsq10-krf2);
 266
 267             /* Update potential sums from outer loop */
 268             velecsum        += velec;
 269
 270             fscal            = felec;
 271
 272             /* Calculate temporary vectorial force */
 273             tx               = fscal*dx10;
 274             ty               = fscal*dy10;
 275             tz               = fscal*dz10;
 276
 277             /* Update vectorial force */
 278             fix1            += tx;
 279             fiy1            += ty;
 280             fiz1            += tz;
 281             f[j_coord_offset+DIM*0+XX] -= tx;
 282             f[j_coord_offset+DIM*0+YY] -= ty;
 283             f[j_coord_offset+DIM*0+ZZ] -= tz;
 284
 285             }
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             if (rsq20<rcutoff2)
 292             {
 293
 294             qq20             = iq2*jq0;
 295
 296             /* REACTION-FIELD ELECTROSTATICS */
 297             velec            = qq20*(rinv20+krf*rsq20-crf);
 298             felec            = qq20*(rinv20*rinvsq20-krf2);
 299
 300             /* Update potential sums from outer loop */
 301             velecsum        += velec;
 302
 303             fscal            = felec;
 304
 305             /* Calculate temporary vectorial force */
 306             tx               = fscal*dx20;
 307             ty               = fscal*dy20;
 308             tz               = fscal*dz20;
 309
 310             /* Update vectorial force */
 311             fix2            += tx;
 312             fiy2            += ty;
 313             fiz2            += tz;
 314             f[j_coord_offset+DIM*0+XX] -= tx;
 315             f[j_coord_offset+DIM*0+YY] -= ty;
 316             f[j_coord_offset+DIM*0+ZZ] -= tz;
 317
 318             }
 319
 320             /* Inner loop uses 166 flops */
 321         }
 322         /* End of innermost loop */
 323
 324         tx = ty = tz = 0;
 325         f[i_coord_offset+DIM*0+XX] += fix0;
 326         f[i_coord_offset+DIM*0+YY] += fiy0;
 327         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 328         tx                         += fix0;
 329         ty                         += fiy0;
 330         tz                         += fiz0;
 331         f[i_coord_offset+DIM*1+XX] += fix1;
 332         f[i_coord_offset+DIM*1+YY] += fiy1;
 333         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 334         tx                         += fix1;
 335         ty                         += fiy1;
 336         tz                         += fiz1;
 337         f[i_coord_offset+DIM*2+XX] += fix2;
 338         f[i_coord_offset+DIM*2+YY] += fiy2;
 339         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 340         tx                         += fix2;
 341         ty                         += fiy2;
 342         tz                         += fiz2;
 343         fshift[i_shift_offset+XX]  += tx;
 344         fshift[i_shift_offset+YY]  += ty;
 345         fshift[i_shift_offset+ZZ]  += tz;
 346
 347         ggid                        = gid[iidx];
 348         /* Update potential energies */
 349         kernel_data->energygrp_elec[ggid] += velecsum;
 350         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 351
 352         /* Increment number of inner iterations */
 353         inneriter                  += j_index_end - j_index_start;
 354
 355         /* Outer loop uses 32 flops */
 356     }
 357
 358     /* Increment number of outer iterations */
 359     outeriter        += nri;
 360
 361     /* Update outer/inner flops */
 362
 363     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*166);
 364 }
 365 /*
 366  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_F_c
 367  * Electrostatics interaction: ReactionField
 368  * VdW interaction:            Buckingham
 369  * Geometry:                   Water3-Particle
 370  * Calculate force/pot:        Force
 371  */
 372 void
 373 nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_F_c
 374                     (t_nblist                    * gmx_restrict       nlist,
 375                      rvec                        * gmx_restrict          xx,
 376                      rvec                        * gmx_restrict          ff,
 377                      t_forcerec                  * gmx_restrict          fr,
 378                      t_mdatoms                   * gmx_restrict     mdatoms,
 379                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 380                      t_nrnb                      * gmx_restrict        nrnb)
 381 {
 382     int              i_shift_offset,i_coord_offset,j_coord_offset;
 383     int              j_index_start,j_index_end;
 384     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 385     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 386     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 387     real             *shiftvec,*fshift,*x,*f;
 388     int              vdwioffset0;
 389     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 390     int              vdwioffset1;
 391     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 392     int              vdwioffset2;
 393     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 394     int              vdwjidx0;
 395     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 396     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 397     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 398     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 399     real             velec,felec,velecsum,facel,crf,krf,krf2;
 400     real             *charge;
 401     int              nvdwtype;
 402     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 403     int              *vdwtype;
 404     real             *vdwparam;
 405
 406     x                = xx[0];
 407     f                = ff[0];
 408
 409     nri              = nlist->nri;
 410     iinr             = nlist->iinr;
 411     jindex           = nlist->jindex;
 412     jjnr             = nlist->jjnr;
 413     shiftidx         = nlist->shift;
 414     gid              = nlist->gid;
 415     shiftvec         = fr->shift_vec[0];
 416     fshift           = fr->fshift[0];
 417     facel            = fr->epsfac;
 418     charge           = mdatoms->chargeA;
 419     krf              = fr->ic->k_rf;
 420     krf2             = krf*2.0;
 421     crf              = fr->ic->c_rf;
 422     nvdwtype         = fr->ntype;
 423     vdwparam         = fr->nbfp;
 424     vdwtype          = mdatoms->typeA;
 425
 426     /* Setup water-specific parameters */
 427     inr              = nlist->iinr[0];
 428     iq0              = facel*charge[inr+0];
 429     iq1              = facel*charge[inr+1];
 430     iq2              = facel*charge[inr+2];
 431     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 432
 433     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 434     rcutoff          = fr->rcoulomb;
 435     rcutoff2         = rcutoff*rcutoff;
 436
 437     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 438     rvdw             = fr->rvdw;
 439
 440     outeriter        = 0;
 441     inneriter        = 0;
 442
 443     /* Start outer loop over neighborlists */
 444     for(iidx=0; iidx<nri; iidx++)
 445     {
 446         /* Load shift vector for this list */
 447         i_shift_offset   = DIM*shiftidx[iidx];
 448         shX              = shiftvec[i_shift_offset+XX];
 449         shY              = shiftvec[i_shift_offset+YY];
 450         shZ              = shiftvec[i_shift_offset+ZZ];
 451
 452         /* Load limits for loop over neighbors */
 453         j_index_start    = jindex[iidx];
 454         j_index_end      = jindex[iidx+1];
 455
 456         /* Get outer coordinate index */
 457         inr              = iinr[iidx];
 458         i_coord_offset   = DIM*inr;
 459
 460         /* Load i particle coords and add shift vector */
 461         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 462         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 463         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 464         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 465         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 466         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 467         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 468         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 469         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 470
 471         fix0             = 0.0;
 472         fiy0             = 0.0;
 473         fiz0             = 0.0;
 474         fix1             = 0.0;
 475         fiy1             = 0.0;
 476         fiz1             = 0.0;
 477         fix2             = 0.0;
 478         fiy2             = 0.0;
 479         fiz2             = 0.0;
 480
 481         /* Start inner kernel loop */
 482         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 483         {
 484             /* Get j neighbor index, and coordinate index */
 485             jnr              = jjnr[jidx];
 486             j_coord_offset   = DIM*jnr;
 487
 488             /* load j atom coordinates */
 489             jx0              = x[j_coord_offset+DIM*0+XX];
 490             jy0              = x[j_coord_offset+DIM*0+YY];
 491             jz0              = x[j_coord_offset+DIM*0+ZZ];
 492
 493             /* Calculate displacement vector */
 494             dx00             = ix0 - jx0;
 495             dy00             = iy0 - jy0;
 496             dz00             = iz0 - jz0;
 497             dx10             = ix1 - jx0;
 498             dy10             = iy1 - jy0;
 499             dz10             = iz1 - jz0;
 500             dx20             = ix2 - jx0;
 501             dy20             = iy2 - jy0;
 502             dz20             = iz2 - jz0;
 503
 504             /* Calculate squared distance and things based on it */
 505             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 506             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 507             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 508
 509             rinv00           = gmx_invsqrt(rsq00);
 510             rinv10           = gmx_invsqrt(rsq10);
 511             rinv20           = gmx_invsqrt(rsq20);
 512
 513             rinvsq00         = rinv00*rinv00;
 514             rinvsq10         = rinv10*rinv10;
 515             rinvsq20         = rinv20*rinv20;
 516
 517             /* Load parameters for j particles */
 518             jq0              = charge[jnr+0];
 519             vdwjidx0         = 3*vdwtype[jnr+0];
 520
 521             /**************************
 522              * CALCULATE INTERACTIONS *
 523              **************************/
 524
 525             if (rsq00<rcutoff2)
 526             {
 527
 528             r00              = rsq00*rinv00;
 529
 530             qq00             = iq0*jq0;
 531             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 532             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 533             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 534
 535             /* REACTION-FIELD ELECTROSTATICS */
 536             felec            = qq00*(rinv00*rinvsq00-krf2);
 537
 538             /* BUCKINGHAM DISPERSION/REPULSION */
 539             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 540             vvdw6            = c6_00*rinvsix;
 541             br               = cexp2_00*r00;
 542             vvdwexp          = cexp1_00*exp(-br);
 543             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 544
 545             fscal            = felec+fvdw;
 546
 547             /* Calculate temporary vectorial force */
 548             tx               = fscal*dx00;
 549             ty               = fscal*dy00;
 550             tz               = fscal*dz00;
 551
 552             /* Update vectorial force */
 553             fix0            += tx;
 554             fiy0            += ty;
 555             fiz0            += tz;
 556             f[j_coord_offset+DIM*0+XX] -= tx;
 557             f[j_coord_offset+DIM*0+YY] -= ty;
 558             f[j_coord_offset+DIM*0+ZZ] -= tz;
 559
 560             }
 561
 562             /**************************
 563              * CALCULATE INTERACTIONS *
 564              **************************/
 565
 566             if (rsq10<rcutoff2)
 567             {
 568
 569             qq10             = iq1*jq0;
 570
 571             /* REACTION-FIELD ELECTROSTATICS */
 572             felec            = qq10*(rinv10*rinvsq10-krf2);
 573
 574             fscal            = felec;
 575
 576             /* Calculate temporary vectorial force */
 577             tx               = fscal*dx10;
 578             ty               = fscal*dy10;
 579             tz               = fscal*dz10;
 580
 581             /* Update vectorial force */
 582             fix1            += tx;
 583             fiy1            += ty;
 584             fiz1            += tz;
 585             f[j_coord_offset+DIM*0+XX] -= tx;
 586             f[j_coord_offset+DIM*0+YY] -= ty;
 587             f[j_coord_offset+DIM*0+ZZ] -= tz;
 588
 589             }
 590
 591             /**************************
 592              * CALCULATE INTERACTIONS *
 593              **************************/
 594
 595             if (rsq20<rcutoff2)
 596             {
 597
 598             qq20             = iq2*jq0;
 599
 600             /* REACTION-FIELD ELECTROSTATICS */
 601             felec            = qq20*(rinv20*rinvsq20-krf2);
 602
 603             fscal            = felec;
 604
 605             /* Calculate temporary vectorial force */
 606             tx               = fscal*dx20;
 607             ty               = fscal*dy20;
 608             tz               = fscal*dz20;
 609
 610             /* Update vectorial force */
 611             fix2            += tx;
 612             fiy2            += ty;
 613             fiz2            += tz;
 614             f[j_coord_offset+DIM*0+XX] -= tx;
 615             f[j_coord_offset+DIM*0+YY] -= ty;
 616             f[j_coord_offset+DIM*0+ZZ] -= tz;
 617
 618             }
 619
 620             /* Inner loop uses 117 flops */
 621         }
 622         /* End of innermost loop */
 623
 624         tx = ty = tz = 0;
 625         f[i_coord_offset+DIM*0+XX] += fix0;
 626         f[i_coord_offset+DIM*0+YY] += fiy0;
 627         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 628         tx                         += fix0;
 629         ty                         += fiy0;
 630         tz                         += fiz0;
 631         f[i_coord_offset+DIM*1+XX] += fix1;
 632         f[i_coord_offset+DIM*1+YY] += fiy1;
 633         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 634         tx                         += fix1;
 635         ty                         += fiy1;
 636         tz                         += fiz1;
 637         f[i_coord_offset+DIM*2+XX] += fix2;
 638         f[i_coord_offset+DIM*2+YY] += fiy2;
 639         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 640         tx                         += fix2;
 641         ty                         += fiy2;
 642         tz                         += fiz2;
 643         fshift[i_shift_offset+XX]  += tx;
 644         fshift[i_shift_offset+YY]  += ty;
 645         fshift[i_shift_offset+ZZ]  += tz;
 646
 647         /* Increment number of inner iterations */
 648         inneriter                  += j_index_end - j_index_start;
 649
 650         /* Outer loop uses 30 flops */
 651     }
 652
 653     /* Increment number of outer iterations */
 654     outeriter        += nri;
 655
 656     /* Update outer/inner flops */
 657
 658     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117);
 659 }