src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              nvdwtype;
  70     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  71     int              *vdwtype;
  72     real             *vdwparam;
  73
  74     x                = xx[0];
  75     f                = ff[0];
  76
  77     nri              = nlist->nri;
  78     iinr             = nlist->iinr;
  79     jindex           = nlist->jindex;
  80     jjnr             = nlist->jjnr;
  81     shiftidx         = nlist->shift;
  82     gid              = nlist->gid;
  83     shiftvec         = fr->shift_vec[0];
  84     fshift           = fr->fshift[0];
  85     facel            = fr->epsfac;
  86     charge           = mdatoms->chargeA;
  87     krf              = fr->ic->k_rf;
  88     krf2             = krf*2.0;
  89     crf              = fr->ic->c_rf;
  90     nvdwtype         = fr->ntype;
  91     vdwparam         = fr->nbfp;
  92     vdwtype          = mdatoms->typeA;
  93
  94     /* Setup water-specific parameters */
  95     inr              = nlist->iinr[0];
  96     iq0              = facel*charge[inr+0];
  97     iq1              = facel*charge[inr+1];
  98     iq2              = facel*charge[inr+2];
  99     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 100
 101     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 102     rcutoff          = fr->rcoulomb;
 103     rcutoff2         = rcutoff*rcutoff;
 104
 105     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 106     rvdw             = fr->rvdw;
 107
 108     outeriter        = 0;
 109     inneriter        = 0;
 110
 111     /* Start outer loop over neighborlists */
 112     for(iidx=0; iidx<nri; iidx++)
 113     {
 114         /* Load shift vector for this list */
 115         i_shift_offset   = DIM*shiftidx[iidx];
 116         shX              = shiftvec[i_shift_offset+XX];
 117         shY              = shiftvec[i_shift_offset+YY];
 118         shZ              = shiftvec[i_shift_offset+ZZ];
 119
 120         /* Load limits for loop over neighbors */
 121         j_index_start    = jindex[iidx];
 122         j_index_end      = jindex[iidx+1];
 123
 124         /* Get outer coordinate index */
 125         inr              = iinr[iidx];
 126         i_coord_offset   = DIM*inr;
 127
 128         /* Load i particle coords and add shift vector */
 129         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 130         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 131         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 132         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 133         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 134         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 135         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 136         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 137         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 138
 139         fix0             = 0.0;
 140         fiy0             = 0.0;
 141         fiz0             = 0.0;
 142         fix1             = 0.0;
 143         fiy1             = 0.0;
 144         fiz1             = 0.0;
 145         fix2             = 0.0;
 146         fiy2             = 0.0;
 147         fiz2             = 0.0;
 148
 149         /* Reset potential sums */
 150         velecsum         = 0.0;
 151         vvdwsum          = 0.0;
 152
 153         /* Start inner kernel loop */
 154         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 155         {
 156             /* Get j neighbor index, and coordinate index */
 157             jnr              = jjnr[jidx];
 158             j_coord_offset   = DIM*jnr;
 159
 160             /* load j atom coordinates */
 161             jx0              = x[j_coord_offset+DIM*0+XX];
 162             jy0              = x[j_coord_offset+DIM*0+YY];
 163             jz0              = x[j_coord_offset+DIM*0+ZZ];
 164
 165             /* Calculate displacement vector */
 166             dx00             = ix0 - jx0;
 167             dy00             = iy0 - jy0;
 168             dz00             = iz0 - jz0;
 169             dx10             = ix1 - jx0;
 170             dy10             = iy1 - jy0;
 171             dz10             = iz1 - jz0;
 172             dx20             = ix2 - jx0;
 173             dy20             = iy2 - jy0;
 174             dz20             = iz2 - jz0;
 175
 176             /* Calculate squared distance and things based on it */
 177             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 178             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 179             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 180
 181             rinv00           = gmx_invsqrt(rsq00);
 182             rinv10           = gmx_invsqrt(rsq10);
 183             rinv20           = gmx_invsqrt(rsq20);
 184
 185             rinvsq00         = rinv00*rinv00;
 186             rinvsq10         = rinv10*rinv10;
 187             rinvsq20         = rinv20*rinv20;
 188
 189             /* Load parameters for j particles */
 190             jq0              = charge[jnr+0];
 191             vdwjidx0         = 3*vdwtype[jnr+0];
 192
 193             /**************************
 194              * CALCULATE INTERACTIONS *
 195              **************************/
 196
 197             if (rsq00<rcutoff2)
 198             {
 199
 200             r00              = rsq00*rinv00;
 201
 202             qq00             = iq0*jq0;
 203             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 204             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 205             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 206
 207             /* REACTION-FIELD ELECTROSTATICS */
 208             velec            = qq00*(rinv00+krf*rsq00-crf);
 209             felec            = qq00*(rinv00*rinvsq00-krf2);
 210
 211             /* BUCKINGHAM DISPERSION/REPULSION */
 212             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 213             vvdw6            = c6_00*rinvsix;
 214             br               = cexp2_00*r00;
 215             vvdwexp          = cexp1_00*exp(-br);
 216             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 217             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 218
 219             /* Update potential sums from outer loop */
 220             velecsum        += velec;
 221             vvdwsum         += vvdw;
 222
 223             fscal            = felec+fvdw;
 224
 225             /* Calculate temporary vectorial force */
 226             tx               = fscal*dx00;
 227             ty               = fscal*dy00;
 228             tz               = fscal*dz00;
 229
 230             /* Update vectorial force */
 231             fix0            += tx;
 232             fiy0            += ty;
 233             fiz0            += tz;
 234             f[j_coord_offset+DIM*0+XX] -= tx;
 235             f[j_coord_offset+DIM*0+YY] -= ty;
 236             f[j_coord_offset+DIM*0+ZZ] -= tz;
 237
 238             }
 239
 240             /**************************
 241              * CALCULATE INTERACTIONS *
 242              **************************/
 243
 244             if (rsq10<rcutoff2)
 245             {
 246
 247             qq10             = iq1*jq0;
 248
 249             /* REACTION-FIELD ELECTROSTATICS */
 250             velec            = qq10*(rinv10+krf*rsq10-crf);
 251             felec            = qq10*(rinv10*rinvsq10-krf2);
 252
 253             /* Update potential sums from outer loop */
 254             velecsum        += velec;
 255
 256             fscal            = felec;
 257
 258             /* Calculate temporary vectorial force */
 259             tx               = fscal*dx10;
 260             ty               = fscal*dy10;
 261             tz               = fscal*dz10;
 262
 263             /* Update vectorial force */
 264             fix1            += tx;
 265             fiy1            += ty;
 266             fiz1            += tz;
 267             f[j_coord_offset+DIM*0+XX] -= tx;
 268             f[j_coord_offset+DIM*0+YY] -= ty;
 269             f[j_coord_offset+DIM*0+ZZ] -= tz;
 270
 271             }
 272
 273             /**************************
 274              * CALCULATE INTERACTIONS *
 275              **************************/
 276
 277             if (rsq20<rcutoff2)
 278             {
 279
 280             qq20             = iq2*jq0;
 281
 282             /* REACTION-FIELD ELECTROSTATICS */
 283             velec            = qq20*(rinv20+krf*rsq20-crf);
 284             felec            = qq20*(rinv20*rinvsq20-krf2);
 285
 286             /* Update potential sums from outer loop */
 287             velecsum        += velec;
 288
 289             fscal            = felec;
 290
 291             /* Calculate temporary vectorial force */
 292             tx               = fscal*dx20;
 293             ty               = fscal*dy20;
 294             tz               = fscal*dz20;
 295
 296             /* Update vectorial force */
 297             fix2            += tx;
 298             fiy2            += ty;
 299             fiz2            += tz;
 300             f[j_coord_offset+DIM*0+XX] -= tx;
 301             f[j_coord_offset+DIM*0+YY] -= ty;
 302             f[j_coord_offset+DIM*0+ZZ] -= tz;
 303
 304             }
 305
 306             /* Inner loop uses 166 flops */
 307         }
 308         /* End of innermost loop */
 309
 310         tx = ty = tz = 0;
 311         f[i_coord_offset+DIM*0+XX] += fix0;
 312         f[i_coord_offset+DIM*0+YY] += fiy0;
 313         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 314         tx                         += fix0;
 315         ty                         += fiy0;
 316         tz                         += fiz0;
 317         f[i_coord_offset+DIM*1+XX] += fix1;
 318         f[i_coord_offset+DIM*1+YY] += fiy1;
 319         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 320         tx                         += fix1;
 321         ty                         += fiy1;
 322         tz                         += fiz1;
 323         f[i_coord_offset+DIM*2+XX] += fix2;
 324         f[i_coord_offset+DIM*2+YY] += fiy2;
 325         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 326         tx                         += fix2;
 327         ty                         += fiy2;
 328         tz                         += fiz2;
 329         fshift[i_shift_offset+XX]  += tx;
 330         fshift[i_shift_offset+YY]  += ty;
 331         fshift[i_shift_offset+ZZ]  += tz;
 332
 333         ggid                        = gid[iidx];
 334         /* Update potential energies */
 335         kernel_data->energygrp_elec[ggid] += velecsum;
 336         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 337
 338         /* Increment number of inner iterations */
 339         inneriter                  += j_index_end - j_index_start;
 340
 341         /* Outer loop uses 32 flops */
 342     }
 343
 344     /* Increment number of outer iterations */
 345     outeriter        += nri;
 346
 347     /* Update outer/inner flops */
 348
 349     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*166);
 350 }
 351 /*
 352  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_F_c
 353  * Electrostatics interaction: ReactionField
 354  * VdW interaction:            Buckingham
 355  * Geometry:                   Water3-Particle
 356  * Calculate force/pot:        Force
 357  */
 358 void
 359 nb_kernel_ElecRFCut_VdwBhamSh_GeomW3P1_F_c
 360                     (t_nblist * gmx_restrict                nlist,
 361                      rvec * gmx_restrict                    xx,
 362                      rvec * gmx_restrict                    ff,
 363                      t_forcerec * gmx_restrict              fr,
 364                      t_mdatoms * gmx_restrict               mdatoms,
 365                      nb_kernel_data_t * gmx_restrict        kernel_data,
 366                      t_nrnb * gmx_restrict                  nrnb)
 367 {
 368     int              i_shift_offset,i_coord_offset,j_coord_offset;
 369     int              j_index_start,j_index_end;
 370     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 371     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 372     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 373     real             *shiftvec,*fshift,*x,*f;
 374     int              vdwioffset0;
 375     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 376     int              vdwioffset1;
 377     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 378     int              vdwioffset2;
 379     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 380     int              vdwjidx0;
 381     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 382     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 383     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 384     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 385     real             velec,felec,velecsum,facel,crf,krf,krf2;
 386     real             *charge;
 387     int              nvdwtype;
 388     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 389     int              *vdwtype;
 390     real             *vdwparam;
 391
 392     x                = xx[0];
 393     f                = ff[0];
 394
 395     nri              = nlist->nri;
 396     iinr             = nlist->iinr;
 397     jindex           = nlist->jindex;
 398     jjnr             = nlist->jjnr;
 399     shiftidx         = nlist->shift;
 400     gid              = nlist->gid;
 401     shiftvec         = fr->shift_vec[0];
 402     fshift           = fr->fshift[0];
 403     facel            = fr->epsfac;
 404     charge           = mdatoms->chargeA;
 405     krf              = fr->ic->k_rf;
 406     krf2             = krf*2.0;
 407     crf              = fr->ic->c_rf;
 408     nvdwtype         = fr->ntype;
 409     vdwparam         = fr->nbfp;
 410     vdwtype          = mdatoms->typeA;
 411
 412     /* Setup water-specific parameters */
 413     inr              = nlist->iinr[0];
 414     iq0              = facel*charge[inr+0];
 415     iq1              = facel*charge[inr+1];
 416     iq2              = facel*charge[inr+2];
 417     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 418
 419     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 420     rcutoff          = fr->rcoulomb;
 421     rcutoff2         = rcutoff*rcutoff;
 422
 423     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 424     rvdw             = fr->rvdw;
 425
 426     outeriter        = 0;
 427     inneriter        = 0;
 428
 429     /* Start outer loop over neighborlists */
 430     for(iidx=0; iidx<nri; iidx++)
 431     {
 432         /* Load shift vector for this list */
 433         i_shift_offset   = DIM*shiftidx[iidx];
 434         shX              = shiftvec[i_shift_offset+XX];
 435         shY              = shiftvec[i_shift_offset+YY];
 436         shZ              = shiftvec[i_shift_offset+ZZ];
 437
 438         /* Load limits for loop over neighbors */
 439         j_index_start    = jindex[iidx];
 440         j_index_end      = jindex[iidx+1];
 441
 442         /* Get outer coordinate index */
 443         inr              = iinr[iidx];
 444         i_coord_offset   = DIM*inr;
 445
 446         /* Load i particle coords and add shift vector */
 447         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 448         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 449         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 450         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 451         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 452         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 453         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 454         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 455         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 456
 457         fix0             = 0.0;
 458         fiy0             = 0.0;
 459         fiz0             = 0.0;
 460         fix1             = 0.0;
 461         fiy1             = 0.0;
 462         fiz1             = 0.0;
 463         fix2             = 0.0;
 464         fiy2             = 0.0;
 465         fiz2             = 0.0;
 466
 467         /* Start inner kernel loop */
 468         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 469         {
 470             /* Get j neighbor index, and coordinate index */
 471             jnr              = jjnr[jidx];
 472             j_coord_offset   = DIM*jnr;
 473
 474             /* load j atom coordinates */
 475             jx0              = x[j_coord_offset+DIM*0+XX];
 476             jy0              = x[j_coord_offset+DIM*0+YY];
 477             jz0              = x[j_coord_offset+DIM*0+ZZ];
 478
 479             /* Calculate displacement vector */
 480             dx00             = ix0 - jx0;
 481             dy00             = iy0 - jy0;
 482             dz00             = iz0 - jz0;
 483             dx10             = ix1 - jx0;
 484             dy10             = iy1 - jy0;
 485             dz10             = iz1 - jz0;
 486             dx20             = ix2 - jx0;
 487             dy20             = iy2 - jy0;
 488             dz20             = iz2 - jz0;
 489
 490             /* Calculate squared distance and things based on it */
 491             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 492             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 493             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 494
 495             rinv00           = gmx_invsqrt(rsq00);
 496             rinv10           = gmx_invsqrt(rsq10);
 497             rinv20           = gmx_invsqrt(rsq20);
 498
 499             rinvsq00         = rinv00*rinv00;
 500             rinvsq10         = rinv10*rinv10;
 501             rinvsq20         = rinv20*rinv20;
 502
 503             /* Load parameters for j particles */
 504             jq0              = charge[jnr+0];
 505             vdwjidx0         = 3*vdwtype[jnr+0];
 506
 507             /**************************
 508              * CALCULATE INTERACTIONS *
 509              **************************/
 510
 511             if (rsq00<rcutoff2)
 512             {
 513
 514             r00              = rsq00*rinv00;
 515
 516             qq00             = iq0*jq0;
 517             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 518             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 519             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 520
 521             /* REACTION-FIELD ELECTROSTATICS */
 522             felec            = qq00*(rinv00*rinvsq00-krf2);
 523
 524             /* BUCKINGHAM DISPERSION/REPULSION */
 525             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 526             vvdw6            = c6_00*rinvsix;
 527             br               = cexp2_00*r00;
 528             vvdwexp          = cexp1_00*exp(-br);
 529             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 530
 531             fscal            = felec+fvdw;
 532
 533             /* Calculate temporary vectorial force */
 534             tx               = fscal*dx00;
 535             ty               = fscal*dy00;
 536             tz               = fscal*dz00;
 537
 538             /* Update vectorial force */
 539             fix0            += tx;
 540             fiy0            += ty;
 541             fiz0            += tz;
 542             f[j_coord_offset+DIM*0+XX] -= tx;
 543             f[j_coord_offset+DIM*0+YY] -= ty;
 544             f[j_coord_offset+DIM*0+ZZ] -= tz;
 545
 546             }
 547
 548             /**************************
 549              * CALCULATE INTERACTIONS *
 550              **************************/
 551
 552             if (rsq10<rcutoff2)
 553             {
 554
 555             qq10             = iq1*jq0;
 556
 557             /* REACTION-FIELD ELECTROSTATICS */
 558             felec            = qq10*(rinv10*rinvsq10-krf2);
 559
 560             fscal            = felec;
 561
 562             /* Calculate temporary vectorial force */
 563             tx               = fscal*dx10;
 564             ty               = fscal*dy10;
 565             tz               = fscal*dz10;
 566
 567             /* Update vectorial force */
 568             fix1            += tx;
 569             fiy1            += ty;
 570             fiz1            += tz;
 571             f[j_coord_offset+DIM*0+XX] -= tx;
 572             f[j_coord_offset+DIM*0+YY] -= ty;
 573             f[j_coord_offset+DIM*0+ZZ] -= tz;
 574
 575             }
 576
 577             /**************************
 578              * CALCULATE INTERACTIONS *
 579              **************************/
 580
 581             if (rsq20<rcutoff2)
 582             {
 583
 584             qq20             = iq2*jq0;
 585
 586             /* REACTION-FIELD ELECTROSTATICS */
 587             felec            = qq20*(rinv20*rinvsq20-krf2);
 588
 589             fscal            = felec;
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = fscal*dx20;
 593             ty               = fscal*dy20;
 594             tz               = fscal*dz20;
 595
 596             /* Update vectorial force */
 597             fix2            += tx;
 598             fiy2            += ty;
 599             fiz2            += tz;
 600             f[j_coord_offset+DIM*0+XX] -= tx;
 601             f[j_coord_offset+DIM*0+YY] -= ty;
 602             f[j_coord_offset+DIM*0+ZZ] -= tz;
 603
 604             }
 605
 606             /* Inner loop uses 117 flops */
 607         }
 608         /* End of innermost loop */
 609
 610         tx = ty = tz = 0;
 611         f[i_coord_offset+DIM*0+XX] += fix0;
 612         f[i_coord_offset+DIM*0+YY] += fiy0;
 613         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 614         tx                         += fix0;
 615         ty                         += fiy0;
 616         tz                         += fiz0;
 617         f[i_coord_offset+DIM*1+XX] += fix1;
 618         f[i_coord_offset+DIM*1+YY] += fiy1;
 619         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 620         tx                         += fix1;
 621         ty                         += fiy1;
 622         tz                         += fiz1;
 623         f[i_coord_offset+DIM*2+XX] += fix2;
 624         f[i_coord_offset+DIM*2+YY] += fiy2;
 625         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 626         tx                         += fix2;
 627         ty                         += fiy2;
 628         tz                         += fiz2;
 629         fshift[i_shift_offset+XX]  += tx;
 630         fshift[i_shift_offset+YY]  += ty;
 631         fshift[i_shift_offset+ZZ]  += tz;
 632
 633         /* Increment number of inner iterations */
 634         inneriter                  += j_index_end - j_index_start;
 635
 636         /* Outer loop uses 30 flops */
 637     }
 638
 639     /* Increment number of outer iterations */
 640     outeriter        += nri;
 641
 642     /* Update outer/inner flops */
 643
 644     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*117);
 645 }