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, 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_VdwBhamSh_GeomW3P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwBhamSh_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      = 3*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         = 3*vdwtype[jnr+0];
 208
 209             /**************************
 210              * CALCULATE INTERACTIONS *
 211              **************************/
 212
 213             if (rsq00<rcutoff2)
 214             {
 215
 216             r00              = rsq00*rinv00;
 217
 218             qq00             = iq0*jq0;
 219             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 220             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 221             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 222
 223             /* REACTION-FIELD ELECTROSTATICS */
 224             velec            = qq00*(rinv00+krf*rsq00-crf);
 225             felec            = qq00*(rinv00*rinvsq00-krf2);
 226
 227             /* BUCKINGHAM DISPERSION/REPULSION */
 228             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 229             vvdw6            = c6_00*rinvsix;
 230             br               = cexp2_00*r00;
 231             vvdwexp          = cexp1_00*exp(-br);
 232             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 233             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 234
 235             /* Update potential sums from outer loop */
 236             velecsum        += velec;
 237             vvdwsum         += vvdw;
 238
 239             fscal            = felec+fvdw;
 240
 241             /* Calculate temporary vectorial force */
 242             tx               = fscal*dx00;
 243             ty               = fscal*dy00;
 244             tz               = fscal*dz00;
 245
 246             /* Update vectorial force */
 247             fix0            += tx;
 248             fiy0            += ty;
 249             fiz0            += tz;
 250             f[j_coord_offset+DIM*0+XX] -= tx;
 251             f[j_coord_offset+DIM*0+YY] -= ty;
 252             f[j_coord_offset+DIM*0+ZZ] -= tz;
 253
 254             }
 255
 256             /**************************
 257              * CALCULATE INTERACTIONS *
 258              **************************/
 259
 260             if (rsq10<rcutoff2)
 261             {
 262
 263             qq10             = iq1*jq0;
 264
 265             /* REACTION-FIELD ELECTROSTATICS */
 266             velec            = qq10*(rinv10+krf*rsq10-crf);
 267             felec            = qq10*(rinv10*rinvsq10-krf2);
 268
 269             /* Update potential sums from outer loop */
 270             velecsum        += velec;
 271
 272             fscal            = felec;
 273
 274             /* Calculate temporary vectorial force */
 275             tx               = fscal*dx10;
 276             ty               = fscal*dy10;
 277             tz               = fscal*dz10;
 278
 279             /* Update vectorial force */
 280             fix1            += tx;
 281             fiy1            += ty;
 282             fiz1            += tz;
 283             f[j_coord_offset+DIM*0+XX] -= tx;
 284             f[j_coord_offset+DIM*0+YY] -= ty;
 285             f[j_coord_offset+DIM*0+ZZ] -= tz;
 286
 287             }
 288
 289             /**************************
 290              * CALCULATE INTERACTIONS *
 291              **************************/
 292
 293             if (rsq20<rcutoff2)
 294             {
 295
 296             qq20             = iq2*jq0;
 297
 298             /* REACTION-FIELD ELECTROSTATICS */
 299             velec            = qq20*(rinv20+krf*rsq20-crf);
 300             felec            = qq20*(rinv20*rinvsq20-krf2);
 301
 302             /* Update potential sums from outer loop */
 303             velecsum        += velec;
 304
 305             fscal            = felec;
 306
 307             /* Calculate temporary vectorial force */
 308             tx               = fscal*dx20;
 309             ty               = fscal*dy20;
 310             tz               = fscal*dz20;
 311
 312             /* Update vectorial force */
 313             fix2            += tx;
 314             fiy2            += ty;
 315             fiz2            += tz;
 316             f[j_coord_offset+DIM*0+XX] -= tx;
 317             f[j_coord_offset+DIM*0+YY] -= ty;
 318             f[j_coord_offset+DIM*0+ZZ] -= tz;
 319
 320             }
 321
 322             /* Inner loop uses 166 flops */
 323         }
 324         /* End of innermost loop */
 325
 326         tx = ty = tz = 0;
 327         f[i_coord_offset+DIM*0+XX] += fix0;
 328         f[i_coord_offset+DIM*0+YY] += fiy0;
 329         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 330         tx                         += fix0;
 331         ty                         += fiy0;
 332         tz                         += fiz0;
 333         f[i_coord_offset+DIM*1+XX] += fix1;
 334         f[i_coord_offset+DIM*1+YY] += fiy1;
 335         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 336         tx                         += fix1;
 337         ty                         += fiy1;
 338         tz                         += fiz1;
 339         f[i_coord_offset+DIM*2+XX] += fix2;
 340         f[i_coord_offset+DIM*2+YY] += fiy2;
 341         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 342         tx                         += fix2;
 343         ty                         += fiy2;
 344         tz                         += fiz2;
 345         fshift[i_shift_offset+XX]  += tx;
 346         fshift[i_shift_offset+YY]  += ty;
 347         fshift[i_shift_offset+ZZ]  += tz;
 348
 349         ggid                        = gid[iidx];
 350         /* Update potential energies */
 351         kernel_data->energygrp_elec[ggid] += velecsum;
 352         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 353
 354         /* Increment number of inner iterations */
 355         inneriter                  += j_index_end - j_index_start;
 356
 357         /* Outer loop uses 32 flops */
 358     }
 359
 360     /* Increment number of outer iterations */
 361     outeriter        += nri;
 362
 363     /* Update outer/inner flops */
 364
 365     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*166);
 366 }
 367 /*
 368  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_F_c
 369  * Electrostatics interaction: ReactionField
 370  * VdW interaction:            Buckingham
 371  * Geometry:                   Water3-Particle
 372  * Calculate force/pot:        Force
 373  */
 374 void
 375 nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_F_c
 376                     (t_nblist                    * gmx_restrict       nlist,
 377                      rvec                        * gmx_restrict          xx,
 378                      rvec                        * gmx_restrict          ff,
 379                      t_forcerec                  * gmx_restrict          fr,
 380                      t_mdatoms                   * gmx_restrict     mdatoms,
 381                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 382                      t_nrnb                      * gmx_restrict        nrnb)
 383 {
 384     int              i_shift_offset,i_coord_offset,j_coord_offset;
 385     int              j_index_start,j_index_end;
 386     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 387     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 388     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 389     real             *shiftvec,*fshift,*x,*f;
 390     int              vdwioffset0;
 391     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 392     int              vdwioffset1;
 393     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 394     int              vdwioffset2;
 395     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 396     int              vdwjidx0;
 397     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 398     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 399     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 400     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 401     real             velec,felec,velecsum,facel,crf,krf,krf2;
 402     real             *charge;
 403     int              nvdwtype;
 404     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 405     int              *vdwtype;
 406     real             *vdwparam;
 407
 408     x                = xx[0];
 409     f                = ff[0];
 410
 411     nri              = nlist->nri;
 412     iinr             = nlist->iinr;
 413     jindex           = nlist->jindex;
 414     jjnr             = nlist->jjnr;
 415     shiftidx         = nlist->shift;
 416     gid              = nlist->gid;
 417     shiftvec         = fr->shift_vec[0];
 418     fshift           = fr->fshift[0];
 419     facel            = fr->epsfac;
 420     charge           = mdatoms->chargeA;
 421     krf              = fr->ic->k_rf;
 422     krf2             = krf*2.0;
 423     crf              = fr->ic->c_rf;
 424     nvdwtype         = fr->ntype;
 425     vdwparam         = fr->nbfp;
 426     vdwtype          = mdatoms->typeA;
 427
 428     /* Setup water-specific parameters */
 429     inr              = nlist->iinr[0];
 430     iq0              = facel*charge[inr+0];
 431     iq1              = facel*charge[inr+1];
 432     iq2              = facel*charge[inr+2];
 433     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 434
 435     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 436     rcutoff          = fr->rcoulomb;
 437     rcutoff2         = rcutoff*rcutoff;
 438
 439     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 440     rvdw             = fr->rvdw;
 441
 442     outeriter        = 0;
 443     inneriter        = 0;
 444
 445     /* Start outer loop over neighborlists */
 446     for(iidx=0; iidx<nri; iidx++)
 447     {
 448         /* Load shift vector for this list */
 449         i_shift_offset   = DIM*shiftidx[iidx];
 450         shX              = shiftvec[i_shift_offset+XX];
 451         shY              = shiftvec[i_shift_offset+YY];
 452         shZ              = shiftvec[i_shift_offset+ZZ];
 453
 454         /* Load limits for loop over neighbors */
 455         j_index_start    = jindex[iidx];
 456         j_index_end      = jindex[iidx+1];
 457
 458         /* Get outer coordinate index */
 459         inr              = iinr[iidx];
 460         i_coord_offset   = DIM*inr;
 461
 462         /* Load i particle coords and add shift vector */
 463         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 464         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 465         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 466         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 467         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 468         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 469         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 470         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 471         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 472
 473         fix0             = 0.0;
 474         fiy0             = 0.0;
 475         fiz0             = 0.0;
 476         fix1             = 0.0;
 477         fiy1             = 0.0;
 478         fiz1             = 0.0;
 479         fix2             = 0.0;
 480         fiy2             = 0.0;
 481         fiz2             = 0.0;
 482
 483         /* Start inner kernel loop */
 484         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 485         {
 486             /* Get j neighbor index, and coordinate index */
 487             jnr              = jjnr[jidx];
 488             j_coord_offset   = DIM*jnr;
 489
 490             /* load j atom coordinates */
 491             jx0              = x[j_coord_offset+DIM*0+XX];
 492             jy0              = x[j_coord_offset+DIM*0+YY];
 493             jz0              = x[j_coord_offset+DIM*0+ZZ];
 494
 495             /* Calculate displacement vector */
 496             dx00             = ix0 - jx0;
 497             dy00             = iy0 - jy0;
 498             dz00             = iz0 - jz0;
 499             dx10             = ix1 - jx0;
 500             dy10             = iy1 - jy0;
 501             dz10             = iz1 - jz0;
 502             dx20             = ix2 - jx0;
 503             dy20             = iy2 - jy0;
 504             dz20             = iz2 - jz0;
 505
 506             /* Calculate squared distance and things based on it */
 507             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 508             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 509             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 510
 511             rinv00           = gmx_invsqrt(rsq00);
 512             rinv10           = gmx_invsqrt(rsq10);
 513             rinv20           = gmx_invsqrt(rsq20);
 514
 515             rinvsq00         = rinv00*rinv00;
 516             rinvsq10         = rinv10*rinv10;
 517             rinvsq20         = rinv20*rinv20;
 518
 519             /* Load parameters for j particles */
 520             jq0              = charge[jnr+0];
 521             vdwjidx0         = 3*vdwtype[jnr+0];
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             if (rsq00<rcutoff2)
 528             {
 529
 530             r00              = rsq00*rinv00;
 531
 532             qq00             = iq0*jq0;
 533             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 534             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 535             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 536
 537             /* REACTION-FIELD ELECTROSTATICS */
 538             felec            = qq00*(rinv00*rinvsq00-krf2);
 539
 540             /* BUCKINGHAM DISPERSION/REPULSION */
 541             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 542             vvdw6            = c6_00*rinvsix;
 543             br               = cexp2_00*r00;
 544             vvdwexp          = cexp1_00*exp(-br);
 545             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 546
 547             fscal            = felec+fvdw;
 548
 549             /* Calculate temporary vectorial force */
 550             tx               = fscal*dx00;
 551             ty               = fscal*dy00;
 552             tz               = fscal*dz00;
 553
 554             /* Update vectorial force */
 555             fix0            += tx;
 556             fiy0            += ty;
 557             fiz0            += tz;
 558             f[j_coord_offset+DIM*0+XX] -= tx;
 559             f[j_coord_offset+DIM*0+YY] -= ty;
 560             f[j_coord_offset+DIM*0+ZZ] -= tz;
 561
 562             }
 563
 564             /**************************
 565              * CALCULATE INTERACTIONS *
 566              **************************/
 567
 568             if (rsq10<rcutoff2)
 569             {
 570
 571             qq10             = iq1*jq0;
 572
 573             /* REACTION-FIELD ELECTROSTATICS */
 574             felec            = qq10*(rinv10*rinvsq10-krf2);
 575
 576             fscal            = felec;
 577
 578             /* Calculate temporary vectorial force */
 579             tx               = fscal*dx10;
 580             ty               = fscal*dy10;
 581             tz               = fscal*dz10;
 582
 583             /* Update vectorial force */
 584             fix1            += tx;
 585             fiy1            += ty;
 586             fiz1            += tz;
 587             f[j_coord_offset+DIM*0+XX] -= tx;
 588             f[j_coord_offset+DIM*0+YY] -= ty;
 589             f[j_coord_offset+DIM*0+ZZ] -= tz;
 590
 591             }
 592
 593             /**************************
 594              * CALCULATE INTERACTIONS *
 595              **************************/
 596
 597             if (rsq20<rcutoff2)
 598             {
 599
 600             qq20             = iq2*jq0;
 601
 602             /* REACTION-FIELD ELECTROSTATICS */
 603             felec            = qq20*(rinv20*rinvsq20-krf2);
 604
 605             fscal            = felec;
 606
 607             /* Calculate temporary vectorial force */
 608             tx               = fscal*dx20;
 609             ty               = fscal*dy20;
 610             tz               = fscal*dz20;
 611
 612             /* Update vectorial force */
 613             fix2            += tx;
 614             fiy2            += ty;
 615             fiz2            += tz;
 616             f[j_coord_offset+DIM*0+XX] -= tx;
 617             f[j_coord_offset+DIM*0+YY] -= ty;
 618             f[j_coord_offset+DIM*0+ZZ] -= tz;
 619
 620             }
 621
 622             /* Inner loop uses 117 flops */
 623         }
 624         /* End of innermost loop */
 625
 626         tx = ty = tz = 0;
 627         f[i_coord_offset+DIM*0+XX] += fix0;
 628         f[i_coord_offset+DIM*0+YY] += fiy0;
 629         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 630         tx                         += fix0;
 631         ty                         += fiy0;
 632         tz                         += fiz0;
 633         f[i_coord_offset+DIM*1+XX] += fix1;
 634         f[i_coord_offset+DIM*1+YY] += fiy1;
 635         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 636         tx                         += fix1;
 637         ty                         += fiy1;
 638         tz                         += fiz1;
 639         f[i_coord_offset+DIM*2+XX] += fix2;
 640         f[i_coord_offset+DIM*2+YY] += fiy2;
 641         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 642         tx                         += fix2;
 643         ty                         += fiy2;
 644         tz                         += fiz2;
 645         fshift[i_shift_offset+XX]  += tx;
 646         fshift[i_shift_offset+YY]  += ty;
 647         fshift[i_shift_offset+ZZ]  += tz;
 648
 649         /* Increment number of inner iterations */
 650         inneriter                  += j_index_end - j_index_start;
 651
 652         /* Outer loop uses 30 flops */
 653     }
 654
 655     /* Increment number of outer iterations */
 656     outeriter        += nri;
 657
 658     /* Update outer/inner flops */
 659
 660     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117);
 661 }