src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSw_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,
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  17  * Lesser General Public License for more details.
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  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_VdwLJSw_GeomW4W4_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSw_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     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = fr->epsfac;
 118     charge           = mdatoms->chargeA;
 119     krf              = fr->ic->k_rf;
 120     krf2             = krf*2.0;
 121     crf              = fr->ic->c_rf;
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq1              = facel*charge[inr+1];
 129     iq2              = facel*charge[inr+2];
 130     iq3              = facel*charge[inr+3];
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     jq1              = charge[inr+1];
 134     jq2              = charge[inr+2];
 135     jq3              = charge[inr+3];
 136     vdwjidx0         = 2*vdwtype[inr+0];
 137     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 138     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 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     rswitch          = fr->rvdw_switch;
 154     /* Setup switch parameters */
 155     d                = rcutoff-rswitch;
 156     swV3             = -10.0/(d*d*d);
 157     swV4             =  15.0/(d*d*d*d);
 158     swV5             =  -6.0/(d*d*d*d*d);
 159     swF2             = -30.0/(d*d*d);
 160     swF3             =  60.0/(d*d*d*d);
 161     swF4             = -30.0/(d*d*d*d*d);
 162
 163     outeriter        = 0;
 164     inneriter        = 0;
 165
 166     /* Start outer loop over neighborlists */
 167     for(iidx=0; iidx<nri; iidx++)
 168     {
 169         /* Load shift vector for this list */
 170         i_shift_offset   = DIM*shiftidx[iidx];
 171         shX              = shiftvec[i_shift_offset+XX];
 172         shY              = shiftvec[i_shift_offset+YY];
 173         shZ              = shiftvec[i_shift_offset+ZZ];
 174
 175         /* Load limits for loop over neighbors */
 176         j_index_start    = jindex[iidx];
 177         j_index_end      = jindex[iidx+1];
 178
 179         /* Get outer coordinate index */
 180         inr              = iinr[iidx];
 181         i_coord_offset   = DIM*inr;
 182
 183         /* Load i particle coords and add shift vector */
 184         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 185         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 186         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 187         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 188         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 189         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 190         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 191         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 192         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 193         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 194         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 195         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 196
 197         fix0             = 0.0;
 198         fiy0             = 0.0;
 199         fiz0             = 0.0;
 200         fix1             = 0.0;
 201         fiy1             = 0.0;
 202         fiz1             = 0.0;
 203         fix2             = 0.0;
 204         fiy2             = 0.0;
 205         fiz2             = 0.0;
 206         fix3             = 0.0;
 207         fiy3             = 0.0;
 208         fiz3             = 0.0;
 209
 210         /* Reset potential sums */
 211         velecsum         = 0.0;
 212         vvdwsum          = 0.0;
 213
 214         /* Start inner kernel loop */
 215         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 216         {
 217             /* Get j neighbor index, and coordinate index */
 218             jnr              = jjnr[jidx];
 219             j_coord_offset   = DIM*jnr;
 220
 221             /* load j atom coordinates */
 222             jx0              = x[j_coord_offset+DIM*0+XX];
 223             jy0              = x[j_coord_offset+DIM*0+YY];
 224             jz0              = x[j_coord_offset+DIM*0+ZZ];
 225             jx1              = x[j_coord_offset+DIM*1+XX];
 226             jy1              = x[j_coord_offset+DIM*1+YY];
 227             jz1              = x[j_coord_offset+DIM*1+ZZ];
 228             jx2              = x[j_coord_offset+DIM*2+XX];
 229             jy2              = x[j_coord_offset+DIM*2+YY];
 230             jz2              = x[j_coord_offset+DIM*2+ZZ];
 231             jx3              = x[j_coord_offset+DIM*3+XX];
 232             jy3              = x[j_coord_offset+DIM*3+YY];
 233             jz3              = x[j_coord_offset+DIM*3+ZZ];
 234
 235             /* Calculate displacement vector */
 236             dx00             = ix0 - jx0;
 237             dy00             = iy0 - jy0;
 238             dz00             = iz0 - jz0;
 239             dx11             = ix1 - jx1;
 240             dy11             = iy1 - jy1;
 241             dz11             = iz1 - jz1;
 242             dx12             = ix1 - jx2;
 243             dy12             = iy1 - jy2;
 244             dz12             = iz1 - jz2;
 245             dx13             = ix1 - jx3;
 246             dy13             = iy1 - jy3;
 247             dz13             = iz1 - jz3;
 248             dx21             = ix2 - jx1;
 249             dy21             = iy2 - jy1;
 250             dz21             = iz2 - jz1;
 251             dx22             = ix2 - jx2;
 252             dy22             = iy2 - jy2;
 253             dz22             = iz2 - jz2;
 254             dx23             = ix2 - jx3;
 255             dy23             = iy2 - jy3;
 256             dz23             = iz2 - jz3;
 257             dx31             = ix3 - jx1;
 258             dy31             = iy3 - jy1;
 259             dz31             = iz3 - jz1;
 260             dx32             = ix3 - jx2;
 261             dy32             = iy3 - jy2;
 262             dz32             = iz3 - jz2;
 263             dx33             = ix3 - jx3;
 264             dy33             = iy3 - jy3;
 265             dz33             = iz3 - jz3;
 266
 267             /* Calculate squared distance and things based on it */
 268             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 269             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 270             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 271             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 272             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 273             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 274             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 275             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 276             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 277             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 278
 279             rinv00           = gmx_invsqrt(rsq00);
 280             rinv11           = gmx_invsqrt(rsq11);
 281             rinv12           = gmx_invsqrt(rsq12);
 282             rinv13           = gmx_invsqrt(rsq13);
 283             rinv21           = gmx_invsqrt(rsq21);
 284             rinv22           = gmx_invsqrt(rsq22);
 285             rinv23           = gmx_invsqrt(rsq23);
 286             rinv31           = gmx_invsqrt(rsq31);
 287             rinv32           = gmx_invsqrt(rsq32);
 288             rinv33           = gmx_invsqrt(rsq33);
 289
 290             rinvsq00         = rinv00*rinv00;
 291             rinvsq11         = rinv11*rinv11;
 292             rinvsq12         = rinv12*rinv12;
 293             rinvsq13         = rinv13*rinv13;
 294             rinvsq21         = rinv21*rinv21;
 295             rinvsq22         = rinv22*rinv22;
 296             rinvsq23         = rinv23*rinv23;
 297             rinvsq31         = rinv31*rinv31;
 298             rinvsq32         = rinv32*rinv32;
 299             rinvsq33         = rinv33*rinv33;
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             if (rsq00<rcutoff2)
 306             {
 307
 308             r00              = rsq00*rinv00;
 309
 310             /* LENNARD-JONES DISPERSION/REPULSION */
 311
 312             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 313             vvdw6            = c6_00*rinvsix;
 314             vvdw12           = c12_00*rinvsix*rinvsix;
 315             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 316             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 317
 318             d                = r00-rswitch;
 319             d                = (d>0.0) ? d : 0.0;
 320             d2               = d*d;
 321             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 322
 323             dsw              = d2*(swF2+d*(swF3+d*swF4));
 324
 325             /* Evaluate switch function */
 326             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 327             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 328             vvdw            *= sw;
 329
 330             /* Update potential sums from outer loop */
 331             vvdwsum         += vvdw;
 332
 333             fscal            = fvdw;
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = fscal*dx00;
 337             ty               = fscal*dy00;
 338             tz               = fscal*dz00;
 339
 340             /* Update vectorial force */
 341             fix0            += tx;
 342             fiy0            += ty;
 343             fiz0            += tz;
 344             f[j_coord_offset+DIM*0+XX] -= tx;
 345             f[j_coord_offset+DIM*0+YY] -= ty;
 346             f[j_coord_offset+DIM*0+ZZ] -= tz;
 347
 348             }
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             if (rsq11<rcutoff2)
 355             {
 356
 357             /* REACTION-FIELD ELECTROSTATICS */
 358             velec            = qq11*(rinv11+krf*rsq11-crf);
 359             felec            = qq11*(rinv11*rinvsq11-krf2);
 360
 361             /* Update potential sums from outer loop */
 362             velecsum        += velec;
 363
 364             fscal            = felec;
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = fscal*dx11;
 368             ty               = fscal*dy11;
 369             tz               = fscal*dz11;
 370
 371             /* Update vectorial force */
 372             fix1            += tx;
 373             fiy1            += ty;
 374             fiz1            += tz;
 375             f[j_coord_offset+DIM*1+XX] -= tx;
 376             f[j_coord_offset+DIM*1+YY] -= ty;
 377             f[j_coord_offset+DIM*1+ZZ] -= tz;
 378
 379             }
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             if (rsq12<rcutoff2)
 386             {
 387
 388             /* REACTION-FIELD ELECTROSTATICS */
 389             velec            = qq12*(rinv12+krf*rsq12-crf);
 390             felec            = qq12*(rinv12*rinvsq12-krf2);
 391
 392             /* Update potential sums from outer loop */
 393             velecsum        += velec;
 394
 395             fscal            = felec;
 396
 397             /* Calculate temporary vectorial force */
 398             tx               = fscal*dx12;
 399             ty               = fscal*dy12;
 400             tz               = fscal*dz12;
 401
 402             /* Update vectorial force */
 403             fix1            += tx;
 404             fiy1            += ty;
 405             fiz1            += tz;
 406             f[j_coord_offset+DIM*2+XX] -= tx;
 407             f[j_coord_offset+DIM*2+YY] -= ty;
 408             f[j_coord_offset+DIM*2+ZZ] -= tz;
 409
 410             }
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             if (rsq13<rcutoff2)
 417             {
 418
 419             /* REACTION-FIELD ELECTROSTATICS */
 420             velec            = qq13*(rinv13+krf*rsq13-crf);
 421             felec            = qq13*(rinv13*rinvsq13-krf2);
 422
 423             /* Update potential sums from outer loop */
 424             velecsum        += velec;
 425
 426             fscal            = felec;
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = fscal*dx13;
 430             ty               = fscal*dy13;
 431             tz               = fscal*dz13;
 432
 433             /* Update vectorial force */
 434             fix1            += tx;
 435             fiy1            += ty;
 436             fiz1            += tz;
 437             f[j_coord_offset+DIM*3+XX] -= tx;
 438             f[j_coord_offset+DIM*3+YY] -= ty;
 439             f[j_coord_offset+DIM*3+ZZ] -= tz;
 440
 441             }
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             if (rsq21<rcutoff2)
 448             {
 449
 450             /* REACTION-FIELD ELECTROSTATICS */
 451             velec            = qq21*(rinv21+krf*rsq21-crf);
 452             felec            = qq21*(rinv21*rinvsq21-krf2);
 453
 454             /* Update potential sums from outer loop */
 455             velecsum        += velec;
 456
 457             fscal            = felec;
 458
 459             /* Calculate temporary vectorial force */
 460             tx               = fscal*dx21;
 461             ty               = fscal*dy21;
 462             tz               = fscal*dz21;
 463
 464             /* Update vectorial force */
 465             fix2            += tx;
 466             fiy2            += ty;
 467             fiz2            += tz;
 468             f[j_coord_offset+DIM*1+XX] -= tx;
 469             f[j_coord_offset+DIM*1+YY] -= ty;
 470             f[j_coord_offset+DIM*1+ZZ] -= tz;
 471
 472             }
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             if (rsq22<rcutoff2)
 479             {
 480
 481             /* REACTION-FIELD ELECTROSTATICS */
 482             velec            = qq22*(rinv22+krf*rsq22-crf);
 483             felec            = qq22*(rinv22*rinvsq22-krf2);
 484
 485             /* Update potential sums from outer loop */
 486             velecsum        += velec;
 487
 488             fscal            = felec;
 489
 490             /* Calculate temporary vectorial force */
 491             tx               = fscal*dx22;
 492             ty               = fscal*dy22;
 493             tz               = fscal*dz22;
 494
 495             /* Update vectorial force */
 496             fix2            += tx;
 497             fiy2            += ty;
 498             fiz2            += tz;
 499             f[j_coord_offset+DIM*2+XX] -= tx;
 500             f[j_coord_offset+DIM*2+YY] -= ty;
 501             f[j_coord_offset+DIM*2+ZZ] -= tz;
 502
 503             }
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             if (rsq23<rcutoff2)
 510             {
 511
 512             /* REACTION-FIELD ELECTROSTATICS */
 513             velec            = qq23*(rinv23+krf*rsq23-crf);
 514             felec            = qq23*(rinv23*rinvsq23-krf2);
 515
 516             /* Update potential sums from outer loop */
 517             velecsum        += velec;
 518
 519             fscal            = felec;
 520
 521             /* Calculate temporary vectorial force */
 522             tx               = fscal*dx23;
 523             ty               = fscal*dy23;
 524             tz               = fscal*dz23;
 525
 526             /* Update vectorial force */
 527             fix2            += tx;
 528             fiy2            += ty;
 529             fiz2            += tz;
 530             f[j_coord_offset+DIM*3+XX] -= tx;
 531             f[j_coord_offset+DIM*3+YY] -= ty;
 532             f[j_coord_offset+DIM*3+ZZ] -= tz;
 533
 534             }
 535
 536             /**************************
 537              * CALCULATE INTERACTIONS *
 538              **************************/
 539
 540             if (rsq31<rcutoff2)
 541             {
 542
 543             /* REACTION-FIELD ELECTROSTATICS */
 544             velec            = qq31*(rinv31+krf*rsq31-crf);
 545             felec            = qq31*(rinv31*rinvsq31-krf2);
 546
 547             /* Update potential sums from outer loop */
 548             velecsum        += velec;
 549
 550             fscal            = felec;
 551
 552             /* Calculate temporary vectorial force */
 553             tx               = fscal*dx31;
 554             ty               = fscal*dy31;
 555             tz               = fscal*dz31;
 556
 557             /* Update vectorial force */
 558             fix3            += tx;
 559             fiy3            += ty;
 560             fiz3            += tz;
 561             f[j_coord_offset+DIM*1+XX] -= tx;
 562             f[j_coord_offset+DIM*1+YY] -= ty;
 563             f[j_coord_offset+DIM*1+ZZ] -= tz;
 564
 565             }
 566
 567             /**************************
 568              * CALCULATE INTERACTIONS *
 569              **************************/
 570
 571             if (rsq32<rcutoff2)
 572             {
 573
 574             /* REACTION-FIELD ELECTROSTATICS */
 575             velec            = qq32*(rinv32+krf*rsq32-crf);
 576             felec            = qq32*(rinv32*rinvsq32-krf2);
 577
 578             /* Update potential sums from outer loop */
 579             velecsum        += velec;
 580
 581             fscal            = felec;
 582
 583             /* Calculate temporary vectorial force */
 584             tx               = fscal*dx32;
 585             ty               = fscal*dy32;
 586             tz               = fscal*dz32;
 587
 588             /* Update vectorial force */
 589             fix3            += tx;
 590             fiy3            += ty;
 591             fiz3            += tz;
 592             f[j_coord_offset+DIM*2+XX] -= tx;
 593             f[j_coord_offset+DIM*2+YY] -= ty;
 594             f[j_coord_offset+DIM*2+ZZ] -= tz;
 595
 596             }
 597
 598             /**************************
 599              * CALCULATE INTERACTIONS *
 600              **************************/
 601
 602             if (rsq33<rcutoff2)
 603             {
 604
 605             /* REACTION-FIELD ELECTROSTATICS */
 606             velec            = qq33*(rinv33+krf*rsq33-crf);
 607             felec            = qq33*(rinv33*rinvsq33-krf2);
 608
 609             /* Update potential sums from outer loop */
 610             velecsum        += velec;
 611
 612             fscal            = felec;
 613
 614             /* Calculate temporary vectorial force */
 615             tx               = fscal*dx33;
 616             ty               = fscal*dy33;
 617             tz               = fscal*dz33;
 618
 619             /* Update vectorial force */
 620             fix3            += tx;
 621             fiy3            += ty;
 622             fiz3            += tz;
 623             f[j_coord_offset+DIM*3+XX] -= tx;
 624             f[j_coord_offset+DIM*3+YY] -= ty;
 625             f[j_coord_offset+DIM*3+ZZ] -= tz;
 626
 627             }
 628
 629             /* Inner loop uses 332 flops */
 630         }
 631         /* End of innermost loop */
 632
 633         tx = ty = tz = 0;
 634         f[i_coord_offset+DIM*0+XX] += fix0;
 635         f[i_coord_offset+DIM*0+YY] += fiy0;
 636         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 637         tx                         += fix0;
 638         ty                         += fiy0;
 639         tz                         += fiz0;
 640         f[i_coord_offset+DIM*1+XX] += fix1;
 641         f[i_coord_offset+DIM*1+YY] += fiy1;
 642         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 643         tx                         += fix1;
 644         ty                         += fiy1;
 645         tz                         += fiz1;
 646         f[i_coord_offset+DIM*2+XX] += fix2;
 647         f[i_coord_offset+DIM*2+YY] += fiy2;
 648         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 649         tx                         += fix2;
 650         ty                         += fiy2;
 651         tz                         += fiz2;
 652         f[i_coord_offset+DIM*3+XX] += fix3;
 653         f[i_coord_offset+DIM*3+YY] += fiy3;
 654         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 655         tx                         += fix3;
 656         ty                         += fiy3;
 657         tz                         += fiz3;
 658         fshift[i_shift_offset+XX]  += tx;
 659         fshift[i_shift_offset+YY]  += ty;
 660         fshift[i_shift_offset+ZZ]  += tz;
 661
 662         ggid                        = gid[iidx];
 663         /* Update potential energies */
 664         kernel_data->energygrp_elec[ggid] += velecsum;
 665         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 666
 667         /* Increment number of inner iterations */
 668         inneriter                  += j_index_end - j_index_start;
 669
 670         /* Outer loop uses 41 flops */
 671     }
 672
 673     /* Increment number of outer iterations */
 674     outeriter        += nri;
 675
 676     /* Update outer/inner flops */
 677
 678     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*332);
 679 }
 680 /*
 681  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_c
 682  * Electrostatics interaction: ReactionField
 683  * VdW interaction:            LennardJones
 684  * Geometry:                   Water4-Water4
 685  * Calculate force/pot:        Force
 686  */
 687 void
 688 nb_kernel_ElecRFCut_VdwLJSw_GeomW4W4_F_c
 689                     (t_nblist                    * gmx_restrict       nlist,
 690                      rvec                        * gmx_restrict          xx,
 691                      rvec                        * gmx_restrict          ff,
 692                      t_forcerec                  * gmx_restrict          fr,
 693                      t_mdatoms                   * gmx_restrict     mdatoms,
 694                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 695                      t_nrnb                      * gmx_restrict        nrnb)
 696 {
 697     int              i_shift_offset,i_coord_offset,j_coord_offset;
 698     int              j_index_start,j_index_end;
 699     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 700     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 701     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 702     real             *shiftvec,*fshift,*x,*f;
 703     int              vdwioffset0;
 704     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 705     int              vdwioffset1;
 706     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 707     int              vdwioffset2;
 708     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 709     int              vdwioffset3;
 710     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 711     int              vdwjidx0;
 712     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 713     int              vdwjidx1;
 714     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 715     int              vdwjidx2;
 716     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 717     int              vdwjidx3;
 718     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 719     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 720     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 721     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 722     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 723     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 724     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 725     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 726     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 727     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 728     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 729     real             velec,felec,velecsum,facel,crf,krf,krf2;
 730     real             *charge;
 731     int              nvdwtype;
 732     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 733     int              *vdwtype;
 734     real             *vdwparam;
 735     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 736
 737     x                = xx[0];
 738     f                = ff[0];
 739
 740     nri              = nlist->nri;
 741     iinr             = nlist->iinr;
 742     jindex           = nlist->jindex;
 743     jjnr             = nlist->jjnr;
 744     shiftidx         = nlist->shift;
 745     gid              = nlist->gid;
 746     shiftvec         = fr->shift_vec[0];
 747     fshift           = fr->fshift[0];
 748     facel            = fr->epsfac;
 749     charge           = mdatoms->chargeA;
 750     krf              = fr->ic->k_rf;
 751     krf2             = krf*2.0;
 752     crf              = fr->ic->c_rf;
 753     nvdwtype         = fr->ntype;
 754     vdwparam         = fr->nbfp;
 755     vdwtype          = mdatoms->typeA;
 756
 757     /* Setup water-specific parameters */
 758     inr              = nlist->iinr[0];
 759     iq1              = facel*charge[inr+1];
 760     iq2              = facel*charge[inr+2];
 761     iq3              = facel*charge[inr+3];
 762     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 763
 764     jq1              = charge[inr+1];
 765     jq2              = charge[inr+2];
 766     jq3              = charge[inr+3];
 767     vdwjidx0         = 2*vdwtype[inr+0];
 768     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 769     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 770     qq11             = iq1*jq1;
 771     qq12             = iq1*jq2;
 772     qq13             = iq1*jq3;
 773     qq21             = iq2*jq1;
 774     qq22             = iq2*jq2;
 775     qq23             = iq2*jq3;
 776     qq31             = iq3*jq1;
 777     qq32             = iq3*jq2;
 778     qq33             = iq3*jq3;
 779
 780     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 781     rcutoff          = fr->rcoulomb;
 782     rcutoff2         = rcutoff*rcutoff;
 783
 784     rswitch          = fr->rvdw_switch;
 785     /* Setup switch parameters */
 786     d                = rcutoff-rswitch;
 787     swV3             = -10.0/(d*d*d);
 788     swV4             =  15.0/(d*d*d*d);
 789     swV5             =  -6.0/(d*d*d*d*d);
 790     swF2             = -30.0/(d*d*d);
 791     swF3             =  60.0/(d*d*d*d);
 792     swF4             = -30.0/(d*d*d*d*d);
 793
 794     outeriter        = 0;
 795     inneriter        = 0;
 796
 797     /* Start outer loop over neighborlists */
 798     for(iidx=0; iidx<nri; iidx++)
 799     {
 800         /* Load shift vector for this list */
 801         i_shift_offset   = DIM*shiftidx[iidx];
 802         shX              = shiftvec[i_shift_offset+XX];
 803         shY              = shiftvec[i_shift_offset+YY];
 804         shZ              = shiftvec[i_shift_offset+ZZ];
 805
 806         /* Load limits for loop over neighbors */
 807         j_index_start    = jindex[iidx];
 808         j_index_end      = jindex[iidx+1];
 809
 810         /* Get outer coordinate index */
 811         inr              = iinr[iidx];
 812         i_coord_offset   = DIM*inr;
 813
 814         /* Load i particle coords and add shift vector */
 815         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 816         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 817         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 818         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 819         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 820         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 821         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 822         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 823         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 824         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 825         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 826         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 827
 828         fix0             = 0.0;
 829         fiy0             = 0.0;
 830         fiz0             = 0.0;
 831         fix1             = 0.0;
 832         fiy1             = 0.0;
 833         fiz1             = 0.0;
 834         fix2             = 0.0;
 835         fiy2             = 0.0;
 836         fiz2             = 0.0;
 837         fix3             = 0.0;
 838         fiy3             = 0.0;
 839         fiz3             = 0.0;
 840
 841         /* Start inner kernel loop */
 842         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 843         {
 844             /* Get j neighbor index, and coordinate index */
 845             jnr              = jjnr[jidx];
 846             j_coord_offset   = DIM*jnr;
 847
 848             /* load j atom coordinates */
 849             jx0              = x[j_coord_offset+DIM*0+XX];
 850             jy0              = x[j_coord_offset+DIM*0+YY];
 851             jz0              = x[j_coord_offset+DIM*0+ZZ];
 852             jx1              = x[j_coord_offset+DIM*1+XX];
 853             jy1              = x[j_coord_offset+DIM*1+YY];
 854             jz1              = x[j_coord_offset+DIM*1+ZZ];
 855             jx2              = x[j_coord_offset+DIM*2+XX];
 856             jy2              = x[j_coord_offset+DIM*2+YY];
 857             jz2              = x[j_coord_offset+DIM*2+ZZ];
 858             jx3              = x[j_coord_offset+DIM*3+XX];
 859             jy3              = x[j_coord_offset+DIM*3+YY];
 860             jz3              = x[j_coord_offset+DIM*3+ZZ];
 861
 862             /* Calculate displacement vector */
 863             dx00             = ix0 - jx0;
 864             dy00             = iy0 - jy0;
 865             dz00             = iz0 - jz0;
 866             dx11             = ix1 - jx1;
 867             dy11             = iy1 - jy1;
 868             dz11             = iz1 - jz1;
 869             dx12             = ix1 - jx2;
 870             dy12             = iy1 - jy2;
 871             dz12             = iz1 - jz2;
 872             dx13             = ix1 - jx3;
 873             dy13             = iy1 - jy3;
 874             dz13             = iz1 - jz3;
 875             dx21             = ix2 - jx1;
 876             dy21             = iy2 - jy1;
 877             dz21             = iz2 - jz1;
 878             dx22             = ix2 - jx2;
 879             dy22             = iy2 - jy2;
 880             dz22             = iz2 - jz2;
 881             dx23             = ix2 - jx3;
 882             dy23             = iy2 - jy3;
 883             dz23             = iz2 - jz3;
 884             dx31             = ix3 - jx1;
 885             dy31             = iy3 - jy1;
 886             dz31             = iz3 - jz1;
 887             dx32             = ix3 - jx2;
 888             dy32             = iy3 - jy2;
 889             dz32             = iz3 - jz2;
 890             dx33             = ix3 - jx3;
 891             dy33             = iy3 - jy3;
 892             dz33             = iz3 - jz3;
 893
 894             /* Calculate squared distance and things based on it */
 895             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 896             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 897             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 898             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 899             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 900             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 901             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 902             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 903             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 904             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 905
 906             rinv00           = gmx_invsqrt(rsq00);
 907             rinv11           = gmx_invsqrt(rsq11);
 908             rinv12           = gmx_invsqrt(rsq12);
 909             rinv13           = gmx_invsqrt(rsq13);
 910             rinv21           = gmx_invsqrt(rsq21);
 911             rinv22           = gmx_invsqrt(rsq22);
 912             rinv23           = gmx_invsqrt(rsq23);
 913             rinv31           = gmx_invsqrt(rsq31);
 914             rinv32           = gmx_invsqrt(rsq32);
 915             rinv33           = gmx_invsqrt(rsq33);
 916
 917             rinvsq00         = rinv00*rinv00;
 918             rinvsq11         = rinv11*rinv11;
 919             rinvsq12         = rinv12*rinv12;
 920             rinvsq13         = rinv13*rinv13;
 921             rinvsq21         = rinv21*rinv21;
 922             rinvsq22         = rinv22*rinv22;
 923             rinvsq23         = rinv23*rinv23;
 924             rinvsq31         = rinv31*rinv31;
 925             rinvsq32         = rinv32*rinv32;
 926             rinvsq33         = rinv33*rinv33;
 927
 928             /**************************
 929              * CALCULATE INTERACTIONS *
 930              **************************/
 931
 932             if (rsq00<rcutoff2)
 933             {
 934
 935             r00              = rsq00*rinv00;
 936
 937             /* LENNARD-JONES DISPERSION/REPULSION */
 938
 939             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 940             vvdw6            = c6_00*rinvsix;
 941             vvdw12           = c12_00*rinvsix*rinvsix;
 942             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 943             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 944
 945             d                = r00-rswitch;
 946             d                = (d>0.0) ? d : 0.0;
 947             d2               = d*d;
 948             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 949
 950             dsw              = d2*(swF2+d*(swF3+d*swF4));
 951
 952             /* Evaluate switch function */
 953             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 954             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 955
 956             fscal            = fvdw;
 957
 958             /* Calculate temporary vectorial force */
 959             tx               = fscal*dx00;
 960             ty               = fscal*dy00;
 961             tz               = fscal*dz00;
 962
 963             /* Update vectorial force */
 964             fix0            += tx;
 965             fiy0            += ty;
 966             fiz0            += tz;
 967             f[j_coord_offset+DIM*0+XX] -= tx;
 968             f[j_coord_offset+DIM*0+YY] -= ty;
 969             f[j_coord_offset+DIM*0+ZZ] -= tz;
 970
 971             }
 972
 973             /**************************
 974              * CALCULATE INTERACTIONS *
 975              **************************/
 976
 977             if (rsq11<rcutoff2)
 978             {
 979
 980             /* REACTION-FIELD ELECTROSTATICS */
 981             felec            = qq11*(rinv11*rinvsq11-krf2);
 982
 983             fscal            = felec;
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = fscal*dx11;
 987             ty               = fscal*dy11;
 988             tz               = fscal*dz11;
 989
 990             /* Update vectorial force */
 991             fix1            += tx;
 992             fiy1            += ty;
 993             fiz1            += tz;
 994             f[j_coord_offset+DIM*1+XX] -= tx;
 995             f[j_coord_offset+DIM*1+YY] -= ty;
 996             f[j_coord_offset+DIM*1+ZZ] -= tz;
 997
 998             }
 999
1000             /**************************
1001              * CALCULATE INTERACTIONS *
1002              **************************/
1003
1004             if (rsq12<rcutoff2)
1005             {
1006
1007             /* REACTION-FIELD ELECTROSTATICS */
1008             felec            = qq12*(rinv12*rinvsq12-krf2);
1009
1010             fscal            = felec;
1011
1012             /* Calculate temporary vectorial force */
1013             tx               = fscal*dx12;
1014             ty               = fscal*dy12;
1015             tz               = fscal*dz12;
1016
1017             /* Update vectorial force */
1018             fix1            += tx;
1019             fiy1            += ty;
1020             fiz1            += tz;
1021             f[j_coord_offset+DIM*2+XX] -= tx;
1022             f[j_coord_offset+DIM*2+YY] -= ty;
1023             f[j_coord_offset+DIM*2+ZZ] -= tz;
1024
1025             }
1026
1027             /**************************
1028              * CALCULATE INTERACTIONS *
1029              **************************/
1030
1031             if (rsq13<rcutoff2)
1032             {
1033
1034             /* REACTION-FIELD ELECTROSTATICS */
1035             felec            = qq13*(rinv13*rinvsq13-krf2);
1036
1037             fscal            = felec;
1038
1039             /* Calculate temporary vectorial force */
1040             tx               = fscal*dx13;
1041             ty               = fscal*dy13;
1042             tz               = fscal*dz13;
1043
1044             /* Update vectorial force */
1045             fix1            += tx;
1046             fiy1            += ty;
1047             fiz1            += tz;
1048             f[j_coord_offset+DIM*3+XX] -= tx;
1049             f[j_coord_offset+DIM*3+YY] -= ty;
1050             f[j_coord_offset+DIM*3+ZZ] -= tz;
1051
1052             }
1053
1054             /**************************
1055              * CALCULATE INTERACTIONS *
1056              **************************/
1057
1058             if (rsq21<rcutoff2)
1059             {
1060
1061             /* REACTION-FIELD ELECTROSTATICS */
1062             felec            = qq21*(rinv21*rinvsq21-krf2);
1063
1064             fscal            = felec;
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = fscal*dx21;
1068             ty               = fscal*dy21;
1069             tz               = fscal*dz21;
1070
1071             /* Update vectorial force */
1072             fix2            += tx;
1073             fiy2            += ty;
1074             fiz2            += tz;
1075             f[j_coord_offset+DIM*1+XX] -= tx;
1076             f[j_coord_offset+DIM*1+YY] -= ty;
1077             f[j_coord_offset+DIM*1+ZZ] -= tz;
1078
1079             }
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             if (rsq22<rcutoff2)
1086             {
1087
1088             /* REACTION-FIELD ELECTROSTATICS */
1089             felec            = qq22*(rinv22*rinvsq22-krf2);
1090
1091             fscal            = felec;
1092
1093             /* Calculate temporary vectorial force */
1094             tx               = fscal*dx22;
1095             ty               = fscal*dy22;
1096             tz               = fscal*dz22;
1097
1098             /* Update vectorial force */
1099             fix2            += tx;
1100             fiy2            += ty;
1101             fiz2            += tz;
1102             f[j_coord_offset+DIM*2+XX] -= tx;
1103             f[j_coord_offset+DIM*2+YY] -= ty;
1104             f[j_coord_offset+DIM*2+ZZ] -= tz;
1105
1106             }
1107
1108             /**************************
1109              * CALCULATE INTERACTIONS *
1110              **************************/
1111
1112             if (rsq23<rcutoff2)
1113             {
1114
1115             /* REACTION-FIELD ELECTROSTATICS */
1116             felec            = qq23*(rinv23*rinvsq23-krf2);
1117
1118             fscal            = felec;
1119
1120             /* Calculate temporary vectorial force */
1121             tx               = fscal*dx23;
1122             ty               = fscal*dy23;
1123             tz               = fscal*dz23;
1124
1125             /* Update vectorial force */
1126             fix2            += tx;
1127             fiy2            += ty;
1128             fiz2            += tz;
1129             f[j_coord_offset+DIM*3+XX] -= tx;
1130             f[j_coord_offset+DIM*3+YY] -= ty;
1131             f[j_coord_offset+DIM*3+ZZ] -= tz;
1132
1133             }
1134
1135             /**************************
1136              * CALCULATE INTERACTIONS *
1137              **************************/
1138
1139             if (rsq31<rcutoff2)
1140             {
1141
1142             /* REACTION-FIELD ELECTROSTATICS */
1143             felec            = qq31*(rinv31*rinvsq31-krf2);
1144
1145             fscal            = felec;
1146
1147             /* Calculate temporary vectorial force */
1148             tx               = fscal*dx31;
1149             ty               = fscal*dy31;
1150             tz               = fscal*dz31;
1151
1152             /* Update vectorial force */
1153             fix3            += tx;
1154             fiy3            += ty;
1155             fiz3            += tz;
1156             f[j_coord_offset+DIM*1+XX] -= tx;
1157             f[j_coord_offset+DIM*1+YY] -= ty;
1158             f[j_coord_offset+DIM*1+ZZ] -= tz;
1159
1160             }
1161
1162             /**************************
1163              * CALCULATE INTERACTIONS *
1164              **************************/
1165
1166             if (rsq32<rcutoff2)
1167             {
1168
1169             /* REACTION-FIELD ELECTROSTATICS */
1170             felec            = qq32*(rinv32*rinvsq32-krf2);
1171
1172             fscal            = felec;
1173
1174             /* Calculate temporary vectorial force */
1175             tx               = fscal*dx32;
1176             ty               = fscal*dy32;
1177             tz               = fscal*dz32;
1178
1179             /* Update vectorial force */
1180             fix3            += tx;
1181             fiy3            += ty;
1182             fiz3            += tz;
1183             f[j_coord_offset+DIM*2+XX] -= tx;
1184             f[j_coord_offset+DIM*2+YY] -= ty;
1185             f[j_coord_offset+DIM*2+ZZ] -= tz;
1186
1187             }
1188
1189             /**************************
1190              * CALCULATE INTERACTIONS *
1191              **************************/
1192
1193             if (rsq33<rcutoff2)
1194             {
1195
1196             /* REACTION-FIELD ELECTROSTATICS */
1197             felec            = qq33*(rinv33*rinvsq33-krf2);
1198
1199             fscal            = felec;
1200
1201             /* Calculate temporary vectorial force */
1202             tx               = fscal*dx33;
1203             ty               = fscal*dy33;
1204             tz               = fscal*dz33;
1205
1206             /* Update vectorial force */
1207             fix3            += tx;
1208             fiy3            += ty;
1209             fiz3            += tz;
1210             f[j_coord_offset+DIM*3+XX] -= tx;
1211             f[j_coord_offset+DIM*3+YY] -= ty;
1212             f[j_coord_offset+DIM*3+ZZ] -= tz;
1213
1214             }
1215
1216             /* Inner loop uses 285 flops */
1217         }
1218         /* End of innermost loop */
1219
1220         tx = ty = tz = 0;
1221         f[i_coord_offset+DIM*0+XX] += fix0;
1222         f[i_coord_offset+DIM*0+YY] += fiy0;
1223         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1224         tx                         += fix0;
1225         ty                         += fiy0;
1226         tz                         += fiz0;
1227         f[i_coord_offset+DIM*1+XX] += fix1;
1228         f[i_coord_offset+DIM*1+YY] += fiy1;
1229         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1230         tx                         += fix1;
1231         ty                         += fiy1;
1232         tz                         += fiz1;
1233         f[i_coord_offset+DIM*2+XX] += fix2;
1234         f[i_coord_offset+DIM*2+YY] += fiy2;
1235         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1236         tx                         += fix2;
1237         ty                         += fiy2;
1238         tz                         += fiz2;
1239         f[i_coord_offset+DIM*3+XX] += fix3;
1240         f[i_coord_offset+DIM*3+YY] += fiy3;
1241         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1242         tx                         += fix3;
1243         ty                         += fiy3;
1244         tz                         += fiz3;
1245         fshift[i_shift_offset+XX]  += tx;
1246         fshift[i_shift_offset+YY]  += ty;
1247         fshift[i_shift_offset+ZZ]  += tz;
1248
1249         /* Increment number of inner iterations */
1250         inneriter                  += j_index_end - j_index_start;
1251
1252         /* Outer loop uses 39 flops */
1253     }
1254
1255     /* Increment number of outer iterations */
1256     outeriter        += nri;
1257
1258     /* Update outer/inner flops */
1259
1260     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*285);
1261 }