src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_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  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  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_GeomW4W4_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_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              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = fr->epsfac;
 117     charge           = mdatoms->chargeA;
 118     krf              = fr->ic->k_rf;
 119     krf2             = krf*2.0;
 120     crf              = fr->ic->c_rf;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq1              = facel*charge[inr+1];
 128     iq2              = facel*charge[inr+2];
 129     iq3              = facel*charge[inr+3];
 130     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 131
 132     jq1              = charge[inr+1];
 133     jq2              = charge[inr+2];
 134     jq3              = charge[inr+3];
 135     vdwjidx0         = 3*vdwtype[inr+0];
 136     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 137     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 138     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 139     qq11             = iq1*jq1;
 140     qq12             = iq1*jq2;
 141     qq13             = iq1*jq3;
 142     qq21             = iq2*jq1;
 143     qq22             = iq2*jq2;
 144     qq23             = iq2*jq3;
 145     qq31             = iq3*jq1;
 146     qq32             = iq3*jq2;
 147     qq33             = iq3*jq3;
 148
 149     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 150     rcutoff          = fr->rcoulomb;
 151     rcutoff2         = rcutoff*rcutoff;
 152
 153     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 154     rvdw             = fr->rvdw;
 155
 156     outeriter        = 0;
 157     inneriter        = 0;
 158
 159     /* Start outer loop over neighborlists */
 160     for(iidx=0; iidx<nri; iidx++)
 161     {
 162         /* Load shift vector for this list */
 163         i_shift_offset   = DIM*shiftidx[iidx];
 164         shX              = shiftvec[i_shift_offset+XX];
 165         shY              = shiftvec[i_shift_offset+YY];
 166         shZ              = shiftvec[i_shift_offset+ZZ];
 167
 168         /* Load limits for loop over neighbors */
 169         j_index_start    = jindex[iidx];
 170         j_index_end      = jindex[iidx+1];
 171
 172         /* Get outer coordinate index */
 173         inr              = iinr[iidx];
 174         i_coord_offset   = DIM*inr;
 175
 176         /* Load i particle coords and add shift vector */
 177         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 178         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 179         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 180         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 181         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 182         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 183         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 184         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 185         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 186         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 187         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 188         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 189
 190         fix0             = 0.0;
 191         fiy0             = 0.0;
 192         fiz0             = 0.0;
 193         fix1             = 0.0;
 194         fiy1             = 0.0;
 195         fiz1             = 0.0;
 196         fix2             = 0.0;
 197         fiy2             = 0.0;
 198         fiz2             = 0.0;
 199         fix3             = 0.0;
 200         fiy3             = 0.0;
 201         fiz3             = 0.0;
 202
 203         /* Reset potential sums */
 204         velecsum         = 0.0;
 205         vvdwsum          = 0.0;
 206
 207         /* Start inner kernel loop */
 208         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 209         {
 210             /* Get j neighbor index, and coordinate index */
 211             jnr              = jjnr[jidx];
 212             j_coord_offset   = DIM*jnr;
 213
 214             /* load j atom coordinates */
 215             jx0              = x[j_coord_offset+DIM*0+XX];
 216             jy0              = x[j_coord_offset+DIM*0+YY];
 217             jz0              = x[j_coord_offset+DIM*0+ZZ];
 218             jx1              = x[j_coord_offset+DIM*1+XX];
 219             jy1              = x[j_coord_offset+DIM*1+YY];
 220             jz1              = x[j_coord_offset+DIM*1+ZZ];
 221             jx2              = x[j_coord_offset+DIM*2+XX];
 222             jy2              = x[j_coord_offset+DIM*2+YY];
 223             jz2              = x[j_coord_offset+DIM*2+ZZ];
 224             jx3              = x[j_coord_offset+DIM*3+XX];
 225             jy3              = x[j_coord_offset+DIM*3+YY];
 226             jz3              = x[j_coord_offset+DIM*3+ZZ];
 227
 228             /* Calculate displacement vector */
 229             dx00             = ix0 - jx0;
 230             dy00             = iy0 - jy0;
 231             dz00             = iz0 - jz0;
 232             dx11             = ix1 - jx1;
 233             dy11             = iy1 - jy1;
 234             dz11             = iz1 - jz1;
 235             dx12             = ix1 - jx2;
 236             dy12             = iy1 - jy2;
 237             dz12             = iz1 - jz2;
 238             dx13             = ix1 - jx3;
 239             dy13             = iy1 - jy3;
 240             dz13             = iz1 - jz3;
 241             dx21             = ix2 - jx1;
 242             dy21             = iy2 - jy1;
 243             dz21             = iz2 - jz1;
 244             dx22             = ix2 - jx2;
 245             dy22             = iy2 - jy2;
 246             dz22             = iz2 - jz2;
 247             dx23             = ix2 - jx3;
 248             dy23             = iy2 - jy3;
 249             dz23             = iz2 - jz3;
 250             dx31             = ix3 - jx1;
 251             dy31             = iy3 - jy1;
 252             dz31             = iz3 - jz1;
 253             dx32             = ix3 - jx2;
 254             dy32             = iy3 - jy2;
 255             dz32             = iz3 - jz2;
 256             dx33             = ix3 - jx3;
 257             dy33             = iy3 - jy3;
 258             dz33             = iz3 - jz3;
 259
 260             /* Calculate squared distance and things based on it */
 261             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 262             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 263             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 264             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 265             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 266             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 267             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 268             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 269             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 270             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 271
 272             rinv00           = gmx_invsqrt(rsq00);
 273             rinv11           = gmx_invsqrt(rsq11);
 274             rinv12           = gmx_invsqrt(rsq12);
 275             rinv13           = gmx_invsqrt(rsq13);
 276             rinv21           = gmx_invsqrt(rsq21);
 277             rinv22           = gmx_invsqrt(rsq22);
 278             rinv23           = gmx_invsqrt(rsq23);
 279             rinv31           = gmx_invsqrt(rsq31);
 280             rinv32           = gmx_invsqrt(rsq32);
 281             rinv33           = gmx_invsqrt(rsq33);
 282
 283             rinvsq00         = rinv00*rinv00;
 284             rinvsq11         = rinv11*rinv11;
 285             rinvsq12         = rinv12*rinv12;
 286             rinvsq13         = rinv13*rinv13;
 287             rinvsq21         = rinv21*rinv21;
 288             rinvsq22         = rinv22*rinv22;
 289             rinvsq23         = rinv23*rinv23;
 290             rinvsq31         = rinv31*rinv31;
 291             rinvsq32         = rinv32*rinv32;
 292             rinvsq33         = rinv33*rinv33;
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             if (rsq00<rcutoff2)
 299             {
 300
 301             r00              = rsq00*rinv00;
 302
 303             /* BUCKINGHAM DISPERSION/REPULSION */
 304             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 305             vvdw6            = c6_00*rinvsix;
 306             br               = cexp2_00*r00;
 307             vvdwexp          = cexp1_00*exp(-br);
 308             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 309             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 310
 311             /* Update potential sums from outer loop */
 312             vvdwsum         += vvdw;
 313
 314             fscal            = fvdw;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = fscal*dx00;
 318             ty               = fscal*dy00;
 319             tz               = fscal*dz00;
 320
 321             /* Update vectorial force */
 322             fix0            += tx;
 323             fiy0            += ty;
 324             fiz0            += tz;
 325             f[j_coord_offset+DIM*0+XX] -= tx;
 326             f[j_coord_offset+DIM*0+YY] -= ty;
 327             f[j_coord_offset+DIM*0+ZZ] -= tz;
 328
 329             }
 330
 331             /**************************
 332              * CALCULATE INTERACTIONS *
 333              **************************/
 334
 335             if (rsq11<rcutoff2)
 336             {
 337
 338             /* REACTION-FIELD ELECTROSTATICS */
 339             velec            = qq11*(rinv11+krf*rsq11-crf);
 340             felec            = qq11*(rinv11*rinvsq11-krf2);
 341
 342             /* Update potential sums from outer loop */
 343             velecsum        += velec;
 344
 345             fscal            = felec;
 346
 347             /* Calculate temporary vectorial force */
 348             tx               = fscal*dx11;
 349             ty               = fscal*dy11;
 350             tz               = fscal*dz11;
 351
 352             /* Update vectorial force */
 353             fix1            += tx;
 354             fiy1            += ty;
 355             fiz1            += tz;
 356             f[j_coord_offset+DIM*1+XX] -= tx;
 357             f[j_coord_offset+DIM*1+YY] -= ty;
 358             f[j_coord_offset+DIM*1+ZZ] -= tz;
 359
 360             }
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             if (rsq12<rcutoff2)
 367             {
 368
 369             /* REACTION-FIELD ELECTROSTATICS */
 370             velec            = qq12*(rinv12+krf*rsq12-crf);
 371             felec            = qq12*(rinv12*rinvsq12-krf2);
 372
 373             /* Update potential sums from outer loop */
 374             velecsum        += velec;
 375
 376             fscal            = felec;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = fscal*dx12;
 380             ty               = fscal*dy12;
 381             tz               = fscal*dz12;
 382
 383             /* Update vectorial force */
 384             fix1            += tx;
 385             fiy1            += ty;
 386             fiz1            += tz;
 387             f[j_coord_offset+DIM*2+XX] -= tx;
 388             f[j_coord_offset+DIM*2+YY] -= ty;
 389             f[j_coord_offset+DIM*2+ZZ] -= tz;
 390
 391             }
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             if (rsq13<rcutoff2)
 398             {
 399
 400             /* REACTION-FIELD ELECTROSTATICS */
 401             velec            = qq13*(rinv13+krf*rsq13-crf);
 402             felec            = qq13*(rinv13*rinvsq13-krf2);
 403
 404             /* Update potential sums from outer loop */
 405             velecsum        += velec;
 406
 407             fscal            = felec;
 408
 409             /* Calculate temporary vectorial force */
 410             tx               = fscal*dx13;
 411             ty               = fscal*dy13;
 412             tz               = fscal*dz13;
 413
 414             /* Update vectorial force */
 415             fix1            += tx;
 416             fiy1            += ty;
 417             fiz1            += tz;
 418             f[j_coord_offset+DIM*3+XX] -= tx;
 419             f[j_coord_offset+DIM*3+YY] -= ty;
 420             f[j_coord_offset+DIM*3+ZZ] -= tz;
 421
 422             }
 423
 424             /**************************
 425              * CALCULATE INTERACTIONS *
 426              **************************/
 427
 428             if (rsq21<rcutoff2)
 429             {
 430
 431             /* REACTION-FIELD ELECTROSTATICS */
 432             velec            = qq21*(rinv21+krf*rsq21-crf);
 433             felec            = qq21*(rinv21*rinvsq21-krf2);
 434
 435             /* Update potential sums from outer loop */
 436             velecsum        += velec;
 437
 438             fscal            = felec;
 439
 440             /* Calculate temporary vectorial force */
 441             tx               = fscal*dx21;
 442             ty               = fscal*dy21;
 443             tz               = fscal*dz21;
 444
 445             /* Update vectorial force */
 446             fix2            += tx;
 447             fiy2            += ty;
 448             fiz2            += tz;
 449             f[j_coord_offset+DIM*1+XX] -= tx;
 450             f[j_coord_offset+DIM*1+YY] -= ty;
 451             f[j_coord_offset+DIM*1+ZZ] -= tz;
 452
 453             }
 454
 455             /**************************
 456              * CALCULATE INTERACTIONS *
 457              **************************/
 458
 459             if (rsq22<rcutoff2)
 460             {
 461
 462             /* REACTION-FIELD ELECTROSTATICS */
 463             velec            = qq22*(rinv22+krf*rsq22-crf);
 464             felec            = qq22*(rinv22*rinvsq22-krf2);
 465
 466             /* Update potential sums from outer loop */
 467             velecsum        += velec;
 468
 469             fscal            = felec;
 470
 471             /* Calculate temporary vectorial force */
 472             tx               = fscal*dx22;
 473             ty               = fscal*dy22;
 474             tz               = fscal*dz22;
 475
 476             /* Update vectorial force */
 477             fix2            += tx;
 478             fiy2            += ty;
 479             fiz2            += tz;
 480             f[j_coord_offset+DIM*2+XX] -= tx;
 481             f[j_coord_offset+DIM*2+YY] -= ty;
 482             f[j_coord_offset+DIM*2+ZZ] -= tz;
 483
 484             }
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             if (rsq23<rcutoff2)
 491             {
 492
 493             /* REACTION-FIELD ELECTROSTATICS */
 494             velec            = qq23*(rinv23+krf*rsq23-crf);
 495             felec            = qq23*(rinv23*rinvsq23-krf2);
 496
 497             /* Update potential sums from outer loop */
 498             velecsum        += velec;
 499
 500             fscal            = felec;
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = fscal*dx23;
 504             ty               = fscal*dy23;
 505             tz               = fscal*dz23;
 506
 507             /* Update vectorial force */
 508             fix2            += tx;
 509             fiy2            += ty;
 510             fiz2            += tz;
 511             f[j_coord_offset+DIM*3+XX] -= tx;
 512             f[j_coord_offset+DIM*3+YY] -= ty;
 513             f[j_coord_offset+DIM*3+ZZ] -= tz;
 514
 515             }
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             if (rsq31<rcutoff2)
 522             {
 523
 524             /* REACTION-FIELD ELECTROSTATICS */
 525             velec            = qq31*(rinv31+krf*rsq31-crf);
 526             felec            = qq31*(rinv31*rinvsq31-krf2);
 527
 528             /* Update potential sums from outer loop */
 529             velecsum        += velec;
 530
 531             fscal            = felec;
 532
 533             /* Calculate temporary vectorial force */
 534             tx               = fscal*dx31;
 535             ty               = fscal*dy31;
 536             tz               = fscal*dz31;
 537
 538             /* Update vectorial force */
 539             fix3            += tx;
 540             fiy3            += ty;
 541             fiz3            += tz;
 542             f[j_coord_offset+DIM*1+XX] -= tx;
 543             f[j_coord_offset+DIM*1+YY] -= ty;
 544             f[j_coord_offset+DIM*1+ZZ] -= tz;
 545
 546             }
 547
 548             /**************************
 549              * CALCULATE INTERACTIONS *
 550              **************************/
 551
 552             if (rsq32<rcutoff2)
 553             {
 554
 555             /* REACTION-FIELD ELECTROSTATICS */
 556             velec            = qq32*(rinv32+krf*rsq32-crf);
 557             felec            = qq32*(rinv32*rinvsq32-krf2);
 558
 559             /* Update potential sums from outer loop */
 560             velecsum        += velec;
 561
 562             fscal            = felec;
 563
 564             /* Calculate temporary vectorial force */
 565             tx               = fscal*dx32;
 566             ty               = fscal*dy32;
 567             tz               = fscal*dz32;
 568
 569             /* Update vectorial force */
 570             fix3            += tx;
 571             fiy3            += ty;
 572             fiz3            += tz;
 573             f[j_coord_offset+DIM*2+XX] -= tx;
 574             f[j_coord_offset+DIM*2+YY] -= ty;
 575             f[j_coord_offset+DIM*2+ZZ] -= tz;
 576
 577             }
 578
 579             /**************************
 580              * CALCULATE INTERACTIONS *
 581              **************************/
 582
 583             if (rsq33<rcutoff2)
 584             {
 585
 586             /* REACTION-FIELD ELECTROSTATICS */
 587             velec            = qq33*(rinv33+krf*rsq33-crf);
 588             felec            = qq33*(rinv33*rinvsq33-krf2);
 589
 590             /* Update potential sums from outer loop */
 591             velecsum        += velec;
 592
 593             fscal            = felec;
 594
 595             /* Calculate temporary vectorial force */
 596             tx               = fscal*dx33;
 597             ty               = fscal*dy33;
 598             tz               = fscal*dz33;
 599
 600             /* Update vectorial force */
 601             fix3            += tx;
 602             fiy3            += ty;
 603             fiz3            += tz;
 604             f[j_coord_offset+DIM*3+XX] -= tx;
 605             f[j_coord_offset+DIM*3+YY] -= ty;
 606             f[j_coord_offset+DIM*3+ZZ] -= tz;
 607
 608             }
 609
 610             /* Inner loop uses 371 flops */
 611         }
 612         /* End of innermost loop */
 613
 614         tx = ty = tz = 0;
 615         f[i_coord_offset+DIM*0+XX] += fix0;
 616         f[i_coord_offset+DIM*0+YY] += fiy0;
 617         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 618         tx                         += fix0;
 619         ty                         += fiy0;
 620         tz                         += fiz0;
 621         f[i_coord_offset+DIM*1+XX] += fix1;
 622         f[i_coord_offset+DIM*1+YY] += fiy1;
 623         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 624         tx                         += fix1;
 625         ty                         += fiy1;
 626         tz                         += fiz1;
 627         f[i_coord_offset+DIM*2+XX] += fix2;
 628         f[i_coord_offset+DIM*2+YY] += fiy2;
 629         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 630         tx                         += fix2;
 631         ty                         += fiy2;
 632         tz                         += fiz2;
 633         f[i_coord_offset+DIM*3+XX] += fix3;
 634         f[i_coord_offset+DIM*3+YY] += fiy3;
 635         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 636         tx                         += fix3;
 637         ty                         += fiy3;
 638         tz                         += fiz3;
 639         fshift[i_shift_offset+XX]  += tx;
 640         fshift[i_shift_offset+YY]  += ty;
 641         fshift[i_shift_offset+ZZ]  += tz;
 642
 643         ggid                        = gid[iidx];
 644         /* Update potential energies */
 645         kernel_data->energygrp_elec[ggid] += velecsum;
 646         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 647
 648         /* Increment number of inner iterations */
 649         inneriter                  += j_index_end - j_index_start;
 650
 651         /* Outer loop uses 41 flops */
 652     }
 653
 654     /* Increment number of outer iterations */
 655     outeriter        += nri;
 656
 657     /* Update outer/inner flops */
 658
 659     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*371);
 660 }
 661 /*
 662  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_F_c
 663  * Electrostatics interaction: ReactionField
 664  * VdW interaction:            Buckingham
 665  * Geometry:                   Water4-Water4
 666  * Calculate force/pot:        Force
 667  */
 668 void
 669 nb_kernel_ElecRFCut_VdwBhamSh_GeomW4W4_F_c
 670                     (t_nblist                    * gmx_restrict       nlist,
 671                      rvec                        * gmx_restrict          xx,
 672                      rvec                        * gmx_restrict          ff,
 673                      t_forcerec                  * gmx_restrict          fr,
 674                      t_mdatoms                   * gmx_restrict     mdatoms,
 675                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 676                      t_nrnb                      * gmx_restrict        nrnb)
 677 {
 678     int              i_shift_offset,i_coord_offset,j_coord_offset;
 679     int              j_index_start,j_index_end;
 680     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 681     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 682     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 683     real             *shiftvec,*fshift,*x,*f;
 684     int              vdwioffset0;
 685     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 686     int              vdwioffset1;
 687     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 688     int              vdwioffset2;
 689     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 690     int              vdwioffset3;
 691     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 692     int              vdwjidx0;
 693     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 694     int              vdwjidx1;
 695     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 696     int              vdwjidx2;
 697     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 698     int              vdwjidx3;
 699     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 700     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 701     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 702     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 703     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 704     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 705     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 706     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 707     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 708     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 709     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 710     real             velec,felec,velecsum,facel,crf,krf,krf2;
 711     real             *charge;
 712     int              nvdwtype;
 713     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 714     int              *vdwtype;
 715     real             *vdwparam;
 716
 717     x                = xx[0];
 718     f                = ff[0];
 719
 720     nri              = nlist->nri;
 721     iinr             = nlist->iinr;
 722     jindex           = nlist->jindex;
 723     jjnr             = nlist->jjnr;
 724     shiftidx         = nlist->shift;
 725     gid              = nlist->gid;
 726     shiftvec         = fr->shift_vec[0];
 727     fshift           = fr->fshift[0];
 728     facel            = fr->epsfac;
 729     charge           = mdatoms->chargeA;
 730     krf              = fr->ic->k_rf;
 731     krf2             = krf*2.0;
 732     crf              = fr->ic->c_rf;
 733     nvdwtype         = fr->ntype;
 734     vdwparam         = fr->nbfp;
 735     vdwtype          = mdatoms->typeA;
 736
 737     /* Setup water-specific parameters */
 738     inr              = nlist->iinr[0];
 739     iq1              = facel*charge[inr+1];
 740     iq2              = facel*charge[inr+2];
 741     iq3              = facel*charge[inr+3];
 742     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 743
 744     jq1              = charge[inr+1];
 745     jq2              = charge[inr+2];
 746     jq3              = charge[inr+3];
 747     vdwjidx0         = 3*vdwtype[inr+0];
 748     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 749     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 750     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 751     qq11             = iq1*jq1;
 752     qq12             = iq1*jq2;
 753     qq13             = iq1*jq3;
 754     qq21             = iq2*jq1;
 755     qq22             = iq2*jq2;
 756     qq23             = iq2*jq3;
 757     qq31             = iq3*jq1;
 758     qq32             = iq3*jq2;
 759     qq33             = iq3*jq3;
 760
 761     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 762     rcutoff          = fr->rcoulomb;
 763     rcutoff2         = rcutoff*rcutoff;
 764
 765     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 766     rvdw             = fr->rvdw;
 767
 768     outeriter        = 0;
 769     inneriter        = 0;
 770
 771     /* Start outer loop over neighborlists */
 772     for(iidx=0; iidx<nri; iidx++)
 773     {
 774         /* Load shift vector for this list */
 775         i_shift_offset   = DIM*shiftidx[iidx];
 776         shX              = shiftvec[i_shift_offset+XX];
 777         shY              = shiftvec[i_shift_offset+YY];
 778         shZ              = shiftvec[i_shift_offset+ZZ];
 779
 780         /* Load limits for loop over neighbors */
 781         j_index_start    = jindex[iidx];
 782         j_index_end      = jindex[iidx+1];
 783
 784         /* Get outer coordinate index */
 785         inr              = iinr[iidx];
 786         i_coord_offset   = DIM*inr;
 787
 788         /* Load i particle coords and add shift vector */
 789         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 790         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 791         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 792         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 793         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 794         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 795         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 796         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 797         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 798         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 799         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 800         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 801
 802         fix0             = 0.0;
 803         fiy0             = 0.0;
 804         fiz0             = 0.0;
 805         fix1             = 0.0;
 806         fiy1             = 0.0;
 807         fiz1             = 0.0;
 808         fix2             = 0.0;
 809         fiy2             = 0.0;
 810         fiz2             = 0.0;
 811         fix3             = 0.0;
 812         fiy3             = 0.0;
 813         fiz3             = 0.0;
 814
 815         /* Start inner kernel loop */
 816         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 817         {
 818             /* Get j neighbor index, and coordinate index */
 819             jnr              = jjnr[jidx];
 820             j_coord_offset   = DIM*jnr;
 821
 822             /* load j atom coordinates */
 823             jx0              = x[j_coord_offset+DIM*0+XX];
 824             jy0              = x[j_coord_offset+DIM*0+YY];
 825             jz0              = x[j_coord_offset+DIM*0+ZZ];
 826             jx1              = x[j_coord_offset+DIM*1+XX];
 827             jy1              = x[j_coord_offset+DIM*1+YY];
 828             jz1              = x[j_coord_offset+DIM*1+ZZ];
 829             jx2              = x[j_coord_offset+DIM*2+XX];
 830             jy2              = x[j_coord_offset+DIM*2+YY];
 831             jz2              = x[j_coord_offset+DIM*2+ZZ];
 832             jx3              = x[j_coord_offset+DIM*3+XX];
 833             jy3              = x[j_coord_offset+DIM*3+YY];
 834             jz3              = x[j_coord_offset+DIM*3+ZZ];
 835
 836             /* Calculate displacement vector */
 837             dx00             = ix0 - jx0;
 838             dy00             = iy0 - jy0;
 839             dz00             = iz0 - jz0;
 840             dx11             = ix1 - jx1;
 841             dy11             = iy1 - jy1;
 842             dz11             = iz1 - jz1;
 843             dx12             = ix1 - jx2;
 844             dy12             = iy1 - jy2;
 845             dz12             = iz1 - jz2;
 846             dx13             = ix1 - jx3;
 847             dy13             = iy1 - jy3;
 848             dz13             = iz1 - jz3;
 849             dx21             = ix2 - jx1;
 850             dy21             = iy2 - jy1;
 851             dz21             = iz2 - jz1;
 852             dx22             = ix2 - jx2;
 853             dy22             = iy2 - jy2;
 854             dz22             = iz2 - jz2;
 855             dx23             = ix2 - jx3;
 856             dy23             = iy2 - jy3;
 857             dz23             = iz2 - jz3;
 858             dx31             = ix3 - jx1;
 859             dy31             = iy3 - jy1;
 860             dz31             = iz3 - jz1;
 861             dx32             = ix3 - jx2;
 862             dy32             = iy3 - jy2;
 863             dz32             = iz3 - jz2;
 864             dx33             = ix3 - jx3;
 865             dy33             = iy3 - jy3;
 866             dz33             = iz3 - jz3;
 867
 868             /* Calculate squared distance and things based on it */
 869             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 870             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 871             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 872             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 873             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 874             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 875             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 876             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 877             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 878             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 879
 880             rinv00           = gmx_invsqrt(rsq00);
 881             rinv11           = gmx_invsqrt(rsq11);
 882             rinv12           = gmx_invsqrt(rsq12);
 883             rinv13           = gmx_invsqrt(rsq13);
 884             rinv21           = gmx_invsqrt(rsq21);
 885             rinv22           = gmx_invsqrt(rsq22);
 886             rinv23           = gmx_invsqrt(rsq23);
 887             rinv31           = gmx_invsqrt(rsq31);
 888             rinv32           = gmx_invsqrt(rsq32);
 889             rinv33           = gmx_invsqrt(rsq33);
 890
 891             rinvsq00         = rinv00*rinv00;
 892             rinvsq11         = rinv11*rinv11;
 893             rinvsq12         = rinv12*rinv12;
 894             rinvsq13         = rinv13*rinv13;
 895             rinvsq21         = rinv21*rinv21;
 896             rinvsq22         = rinv22*rinv22;
 897             rinvsq23         = rinv23*rinv23;
 898             rinvsq31         = rinv31*rinv31;
 899             rinvsq32         = rinv32*rinv32;
 900             rinvsq33         = rinv33*rinv33;
 901
 902             /**************************
 903              * CALCULATE INTERACTIONS *
 904              **************************/
 905
 906             if (rsq00<rcutoff2)
 907             {
 908
 909             r00              = rsq00*rinv00;
 910
 911             /* BUCKINGHAM DISPERSION/REPULSION */
 912             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 913             vvdw6            = c6_00*rinvsix;
 914             br               = cexp2_00*r00;
 915             vvdwexp          = cexp1_00*exp(-br);
 916             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 917
 918             fscal            = fvdw;
 919
 920             /* Calculate temporary vectorial force */
 921             tx               = fscal*dx00;
 922             ty               = fscal*dy00;
 923             tz               = fscal*dz00;
 924
 925             /* Update vectorial force */
 926             fix0            += tx;
 927             fiy0            += ty;
 928             fiz0            += tz;
 929             f[j_coord_offset+DIM*0+XX] -= tx;
 930             f[j_coord_offset+DIM*0+YY] -= ty;
 931             f[j_coord_offset+DIM*0+ZZ] -= tz;
 932
 933             }
 934
 935             /**************************
 936              * CALCULATE INTERACTIONS *
 937              **************************/
 938
 939             if (rsq11<rcutoff2)
 940             {
 941
 942             /* REACTION-FIELD ELECTROSTATICS */
 943             felec            = qq11*(rinv11*rinvsq11-krf2);
 944
 945             fscal            = felec;
 946
 947             /* Calculate temporary vectorial force */
 948             tx               = fscal*dx11;
 949             ty               = fscal*dy11;
 950             tz               = fscal*dz11;
 951
 952             /* Update vectorial force */
 953             fix1            += tx;
 954             fiy1            += ty;
 955             fiz1            += tz;
 956             f[j_coord_offset+DIM*1+XX] -= tx;
 957             f[j_coord_offset+DIM*1+YY] -= ty;
 958             f[j_coord_offset+DIM*1+ZZ] -= tz;
 959
 960             }
 961
 962             /**************************
 963              * CALCULATE INTERACTIONS *
 964              **************************/
 965
 966             if (rsq12<rcutoff2)
 967             {
 968
 969             /* REACTION-FIELD ELECTROSTATICS */
 970             felec            = qq12*(rinv12*rinvsq12-krf2);
 971
 972             fscal            = felec;
 973
 974             /* Calculate temporary vectorial force */
 975             tx               = fscal*dx12;
 976             ty               = fscal*dy12;
 977             tz               = fscal*dz12;
 978
 979             /* Update vectorial force */
 980             fix1            += tx;
 981             fiy1            += ty;
 982             fiz1            += tz;
 983             f[j_coord_offset+DIM*2+XX] -= tx;
 984             f[j_coord_offset+DIM*2+YY] -= ty;
 985             f[j_coord_offset+DIM*2+ZZ] -= tz;
 986
 987             }
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             if (rsq13<rcutoff2)
 994             {
 995
 996             /* REACTION-FIELD ELECTROSTATICS */
 997             felec            = qq13*(rinv13*rinvsq13-krf2);
 998
 999             fscal            = felec;
1000
1001             /* Calculate temporary vectorial force */
1002             tx               = fscal*dx13;
1003             ty               = fscal*dy13;
1004             tz               = fscal*dz13;
1005
1006             /* Update vectorial force */
1007             fix1            += tx;
1008             fiy1            += ty;
1009             fiz1            += tz;
1010             f[j_coord_offset+DIM*3+XX] -= tx;
1011             f[j_coord_offset+DIM*3+YY] -= ty;
1012             f[j_coord_offset+DIM*3+ZZ] -= tz;
1013
1014             }
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             if (rsq21<rcutoff2)
1021             {
1022
1023             /* REACTION-FIELD ELECTROSTATICS */
1024             felec            = qq21*(rinv21*rinvsq21-krf2);
1025
1026             fscal            = felec;
1027
1028             /* Calculate temporary vectorial force */
1029             tx               = fscal*dx21;
1030             ty               = fscal*dy21;
1031             tz               = fscal*dz21;
1032
1033             /* Update vectorial force */
1034             fix2            += tx;
1035             fiy2            += ty;
1036             fiz2            += tz;
1037             f[j_coord_offset+DIM*1+XX] -= tx;
1038             f[j_coord_offset+DIM*1+YY] -= ty;
1039             f[j_coord_offset+DIM*1+ZZ] -= tz;
1040
1041             }
1042
1043             /**************************
1044              * CALCULATE INTERACTIONS *
1045              **************************/
1046
1047             if (rsq22<rcutoff2)
1048             {
1049
1050             /* REACTION-FIELD ELECTROSTATICS */
1051             felec            = qq22*(rinv22*rinvsq22-krf2);
1052
1053             fscal            = felec;
1054
1055             /* Calculate temporary vectorial force */
1056             tx               = fscal*dx22;
1057             ty               = fscal*dy22;
1058             tz               = fscal*dz22;
1059
1060             /* Update vectorial force */
1061             fix2            += tx;
1062             fiy2            += ty;
1063             fiz2            += tz;
1064             f[j_coord_offset+DIM*2+XX] -= tx;
1065             f[j_coord_offset+DIM*2+YY] -= ty;
1066             f[j_coord_offset+DIM*2+ZZ] -= tz;
1067
1068             }
1069
1070             /**************************
1071              * CALCULATE INTERACTIONS *
1072              **************************/
1073
1074             if (rsq23<rcutoff2)
1075             {
1076
1077             /* REACTION-FIELD ELECTROSTATICS */
1078             felec            = qq23*(rinv23*rinvsq23-krf2);
1079
1080             fscal            = felec;
1081
1082             /* Calculate temporary vectorial force */
1083             tx               = fscal*dx23;
1084             ty               = fscal*dy23;
1085             tz               = fscal*dz23;
1086
1087             /* Update vectorial force */
1088             fix2            += tx;
1089             fiy2            += ty;
1090             fiz2            += tz;
1091             f[j_coord_offset+DIM*3+XX] -= tx;
1092             f[j_coord_offset+DIM*3+YY] -= ty;
1093             f[j_coord_offset+DIM*3+ZZ] -= tz;
1094
1095             }
1096
1097             /**************************
1098              * CALCULATE INTERACTIONS *
1099              **************************/
1100
1101             if (rsq31<rcutoff2)
1102             {
1103
1104             /* REACTION-FIELD ELECTROSTATICS */
1105             felec            = qq31*(rinv31*rinvsq31-krf2);
1106
1107             fscal            = felec;
1108
1109             /* Calculate temporary vectorial force */
1110             tx               = fscal*dx31;
1111             ty               = fscal*dy31;
1112             tz               = fscal*dz31;
1113
1114             /* Update vectorial force */
1115             fix3            += tx;
1116             fiy3            += ty;
1117             fiz3            += tz;
1118             f[j_coord_offset+DIM*1+XX] -= tx;
1119             f[j_coord_offset+DIM*1+YY] -= ty;
1120             f[j_coord_offset+DIM*1+ZZ] -= tz;
1121
1122             }
1123
1124             /**************************
1125              * CALCULATE INTERACTIONS *
1126              **************************/
1127
1128             if (rsq32<rcutoff2)
1129             {
1130
1131             /* REACTION-FIELD ELECTROSTATICS */
1132             felec            = qq32*(rinv32*rinvsq32-krf2);
1133
1134             fscal            = felec;
1135
1136             /* Calculate temporary vectorial force */
1137             tx               = fscal*dx32;
1138             ty               = fscal*dy32;
1139             tz               = fscal*dz32;
1140
1141             /* Update vectorial force */
1142             fix3            += tx;
1143             fiy3            += ty;
1144             fiz3            += tz;
1145             f[j_coord_offset+DIM*2+XX] -= tx;
1146             f[j_coord_offset+DIM*2+YY] -= ty;
1147             f[j_coord_offset+DIM*2+ZZ] -= tz;
1148
1149             }
1150
1151             /**************************
1152              * CALCULATE INTERACTIONS *
1153              **************************/
1154
1155             if (rsq33<rcutoff2)
1156             {
1157
1158             /* REACTION-FIELD ELECTROSTATICS */
1159             felec            = qq33*(rinv33*rinvsq33-krf2);
1160
1161             fscal            = felec;
1162
1163             /* Calculate temporary vectorial force */
1164             tx               = fscal*dx33;
1165             ty               = fscal*dy33;
1166             tz               = fscal*dz33;
1167
1168             /* Update vectorial force */
1169             fix3            += tx;
1170             fiy3            += ty;
1171             fiz3            += tz;
1172             f[j_coord_offset+DIM*3+XX] -= tx;
1173             f[j_coord_offset+DIM*3+YY] -= ty;
1174             f[j_coord_offset+DIM*3+ZZ] -= tz;
1175
1176             }
1177
1178             /* Inner loop uses 292 flops */
1179         }
1180         /* End of innermost loop */
1181
1182         tx = ty = tz = 0;
1183         f[i_coord_offset+DIM*0+XX] += fix0;
1184         f[i_coord_offset+DIM*0+YY] += fiy0;
1185         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1186         tx                         += fix0;
1187         ty                         += fiy0;
1188         tz                         += fiz0;
1189         f[i_coord_offset+DIM*1+XX] += fix1;
1190         f[i_coord_offset+DIM*1+YY] += fiy1;
1191         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1192         tx                         += fix1;
1193         ty                         += fiy1;
1194         tz                         += fiz1;
1195         f[i_coord_offset+DIM*2+XX] += fix2;
1196         f[i_coord_offset+DIM*2+YY] += fiy2;
1197         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1198         tx                         += fix2;
1199         ty                         += fiy2;
1200         tz                         += fiz2;
1201         f[i_coord_offset+DIM*3+XX] += fix3;
1202         f[i_coord_offset+DIM*3+YY] += fiy3;
1203         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1204         tx                         += fix3;
1205         ty                         += fiy3;
1206         tz                         += fiz3;
1207         fshift[i_shift_offset+XX]  += tx;
1208         fshift[i_shift_offset+YY]  += ty;
1209         fshift[i_shift_offset+ZZ]  += tz;
1210
1211         /* Increment number of inner iterations */
1212         inneriter                  += j_index_end - j_index_start;
1213
1214         /* Outer loop uses 39 flops */
1215     }
1216
1217     /* Increment number of outer iterations */
1218     outeriter        += nri;
1219
1220     /* Update outer/inner flops */
1221
1222     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*292);
1223 }