src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSw_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_VdwBhamSw_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      = 3*nvdwtype*vdwtype[inr+0];
 132
 133     jq1              = charge[inr+1];
 134     jq2              = charge[inr+2];
 135     jq3              = charge[inr+3];
 136     vdwjidx0         = 3*vdwtype[inr+0];
 137     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 138     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 139     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 140     qq11             = iq1*jq1;
 141     qq12             = iq1*jq2;
 142     qq13             = iq1*jq3;
 143     qq21             = iq2*jq1;
 144     qq22             = iq2*jq2;
 145     qq23             = iq2*jq3;
 146     qq31             = iq3*jq1;
 147     qq32             = iq3*jq2;
 148     qq33             = iq3*jq3;
 149
 150     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 151     rcutoff          = fr->rcoulomb;
 152     rcutoff2         = rcutoff*rcutoff;
 153
 154     rswitch          = fr->rvdw_switch;
 155     /* Setup switch parameters */
 156     d                = rcutoff-rswitch;
 157     swV3             = -10.0/(d*d*d);
 158     swV4             =  15.0/(d*d*d*d);
 159     swV5             =  -6.0/(d*d*d*d*d);
 160     swF2             = -30.0/(d*d*d);
 161     swF3             =  60.0/(d*d*d*d);
 162     swF4             = -30.0/(d*d*d*d*d);
 163
 164     outeriter        = 0;
 165     inneriter        = 0;
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172         shX              = shiftvec[i_shift_offset+XX];
 173         shY              = shiftvec[i_shift_offset+YY];
 174         shZ              = shiftvec[i_shift_offset+ZZ];
 175
 176         /* Load limits for loop over neighbors */
 177         j_index_start    = jindex[iidx];
 178         j_index_end      = jindex[iidx+1];
 179
 180         /* Get outer coordinate index */
 181         inr              = iinr[iidx];
 182         i_coord_offset   = DIM*inr;
 183
 184         /* Load i particle coords and add shift vector */
 185         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 186         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 187         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 188         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 189         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 190         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 191         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 192         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 193         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 194         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 195         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 196         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 197
 198         fix0             = 0.0;
 199         fiy0             = 0.0;
 200         fiz0             = 0.0;
 201         fix1             = 0.0;
 202         fiy1             = 0.0;
 203         fiz1             = 0.0;
 204         fix2             = 0.0;
 205         fiy2             = 0.0;
 206         fiz2             = 0.0;
 207         fix3             = 0.0;
 208         fiy3             = 0.0;
 209         fiz3             = 0.0;
 210
 211         /* Reset potential sums */
 212         velecsum         = 0.0;
 213         vvdwsum          = 0.0;
 214
 215         /* Start inner kernel loop */
 216         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 217         {
 218             /* Get j neighbor index, and coordinate index */
 219             jnr              = jjnr[jidx];
 220             j_coord_offset   = DIM*jnr;
 221
 222             /* load j atom coordinates */
 223             jx0              = x[j_coord_offset+DIM*0+XX];
 224             jy0              = x[j_coord_offset+DIM*0+YY];
 225             jz0              = x[j_coord_offset+DIM*0+ZZ];
 226             jx1              = x[j_coord_offset+DIM*1+XX];
 227             jy1              = x[j_coord_offset+DIM*1+YY];
 228             jz1              = x[j_coord_offset+DIM*1+ZZ];
 229             jx2              = x[j_coord_offset+DIM*2+XX];
 230             jy2              = x[j_coord_offset+DIM*2+YY];
 231             jz2              = x[j_coord_offset+DIM*2+ZZ];
 232             jx3              = x[j_coord_offset+DIM*3+XX];
 233             jy3              = x[j_coord_offset+DIM*3+YY];
 234             jz3              = x[j_coord_offset+DIM*3+ZZ];
 235
 236             /* Calculate displacement vector */
 237             dx00             = ix0 - jx0;
 238             dy00             = iy0 - jy0;
 239             dz00             = iz0 - jz0;
 240             dx11             = ix1 - jx1;
 241             dy11             = iy1 - jy1;
 242             dz11             = iz1 - jz1;
 243             dx12             = ix1 - jx2;
 244             dy12             = iy1 - jy2;
 245             dz12             = iz1 - jz2;
 246             dx13             = ix1 - jx3;
 247             dy13             = iy1 - jy3;
 248             dz13             = iz1 - jz3;
 249             dx21             = ix2 - jx1;
 250             dy21             = iy2 - jy1;
 251             dz21             = iz2 - jz1;
 252             dx22             = ix2 - jx2;
 253             dy22             = iy2 - jy2;
 254             dz22             = iz2 - jz2;
 255             dx23             = ix2 - jx3;
 256             dy23             = iy2 - jy3;
 257             dz23             = iz2 - jz3;
 258             dx31             = ix3 - jx1;
 259             dy31             = iy3 - jy1;
 260             dz31             = iz3 - jz1;
 261             dx32             = ix3 - jx2;
 262             dy32             = iy3 - jy2;
 263             dz32             = iz3 - jz2;
 264             dx33             = ix3 - jx3;
 265             dy33             = iy3 - jy3;
 266             dz33             = iz3 - jz3;
 267
 268             /* Calculate squared distance and things based on it */
 269             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 270             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 271             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 272             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 273             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 274             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 275             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 276             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 277             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 278             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 279
 280             rinv00           = gmx_invsqrt(rsq00);
 281             rinv11           = gmx_invsqrt(rsq11);
 282             rinv12           = gmx_invsqrt(rsq12);
 283             rinv13           = gmx_invsqrt(rsq13);
 284             rinv21           = gmx_invsqrt(rsq21);
 285             rinv22           = gmx_invsqrt(rsq22);
 286             rinv23           = gmx_invsqrt(rsq23);
 287             rinv31           = gmx_invsqrt(rsq31);
 288             rinv32           = gmx_invsqrt(rsq32);
 289             rinv33           = gmx_invsqrt(rsq33);
 290
 291             rinvsq00         = rinv00*rinv00;
 292             rinvsq11         = rinv11*rinv11;
 293             rinvsq12         = rinv12*rinv12;
 294             rinvsq13         = rinv13*rinv13;
 295             rinvsq21         = rinv21*rinv21;
 296             rinvsq22         = rinv22*rinv22;
 297             rinvsq23         = rinv23*rinv23;
 298             rinvsq31         = rinv31*rinv31;
 299             rinvsq32         = rinv32*rinv32;
 300             rinvsq33         = rinv33*rinv33;
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             if (rsq00<rcutoff2)
 307             {
 308
 309             r00              = rsq00*rinv00;
 310
 311             /* BUCKINGHAM DISPERSION/REPULSION */
 312             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 313             vvdw6            = c6_00*rinvsix;
 314             br               = cexp2_00*r00;
 315             vvdwexp          = cexp1_00*exp(-br);
 316             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 317             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 318
 319             d                = r00-rswitch;
 320             d                = (d>0.0) ? d : 0.0;
 321             d2               = d*d;
 322             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 323
 324             dsw              = d2*(swF2+d*(swF3+d*swF4));
 325
 326             /* Evaluate switch function */
 327             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 328             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 329             vvdw            *= sw;
 330
 331             /* Update potential sums from outer loop */
 332             vvdwsum         += vvdw;
 333
 334             fscal            = fvdw;
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = fscal*dx00;
 338             ty               = fscal*dy00;
 339             tz               = fscal*dz00;
 340
 341             /* Update vectorial force */
 342             fix0            += tx;
 343             fiy0            += ty;
 344             fiz0            += tz;
 345             f[j_coord_offset+DIM*0+XX] -= tx;
 346             f[j_coord_offset+DIM*0+YY] -= ty;
 347             f[j_coord_offset+DIM*0+ZZ] -= tz;
 348
 349             }
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             if (rsq11<rcutoff2)
 356             {
 357
 358             /* REACTION-FIELD ELECTROSTATICS */
 359             velec            = qq11*(rinv11+krf*rsq11-crf);
 360             felec            = qq11*(rinv11*rinvsq11-krf2);
 361
 362             /* Update potential sums from outer loop */
 363             velecsum        += velec;
 364
 365             fscal            = felec;
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = fscal*dx11;
 369             ty               = fscal*dy11;
 370             tz               = fscal*dz11;
 371
 372             /* Update vectorial force */
 373             fix1            += tx;
 374             fiy1            += ty;
 375             fiz1            += tz;
 376             f[j_coord_offset+DIM*1+XX] -= tx;
 377             f[j_coord_offset+DIM*1+YY] -= ty;
 378             f[j_coord_offset+DIM*1+ZZ] -= tz;
 379
 380             }
 381
 382             /**************************
 383              * CALCULATE INTERACTIONS *
 384              **************************/
 385
 386             if (rsq12<rcutoff2)
 387             {
 388
 389             /* REACTION-FIELD ELECTROSTATICS */
 390             velec            = qq12*(rinv12+krf*rsq12-crf);
 391             felec            = qq12*(rinv12*rinvsq12-krf2);
 392
 393             /* Update potential sums from outer loop */
 394             velecsum        += velec;
 395
 396             fscal            = felec;
 397
 398             /* Calculate temporary vectorial force */
 399             tx               = fscal*dx12;
 400             ty               = fscal*dy12;
 401             tz               = fscal*dz12;
 402
 403             /* Update vectorial force */
 404             fix1            += tx;
 405             fiy1            += ty;
 406             fiz1            += tz;
 407             f[j_coord_offset+DIM*2+XX] -= tx;
 408             f[j_coord_offset+DIM*2+YY] -= ty;
 409             f[j_coord_offset+DIM*2+ZZ] -= tz;
 410
 411             }
 412
 413             /**************************
 414              * CALCULATE INTERACTIONS *
 415              **************************/
 416
 417             if (rsq13<rcutoff2)
 418             {
 419
 420             /* REACTION-FIELD ELECTROSTATICS */
 421             velec            = qq13*(rinv13+krf*rsq13-crf);
 422             felec            = qq13*(rinv13*rinvsq13-krf2);
 423
 424             /* Update potential sums from outer loop */
 425             velecsum        += velec;
 426
 427             fscal            = felec;
 428
 429             /* Calculate temporary vectorial force */
 430             tx               = fscal*dx13;
 431             ty               = fscal*dy13;
 432             tz               = fscal*dz13;
 433
 434             /* Update vectorial force */
 435             fix1            += tx;
 436             fiy1            += ty;
 437             fiz1            += tz;
 438             f[j_coord_offset+DIM*3+XX] -= tx;
 439             f[j_coord_offset+DIM*3+YY] -= ty;
 440             f[j_coord_offset+DIM*3+ZZ] -= tz;
 441
 442             }
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             if (rsq21<rcutoff2)
 449             {
 450
 451             /* REACTION-FIELD ELECTROSTATICS */
 452             velec            = qq21*(rinv21+krf*rsq21-crf);
 453             felec            = qq21*(rinv21*rinvsq21-krf2);
 454
 455             /* Update potential sums from outer loop */
 456             velecsum        += velec;
 457
 458             fscal            = felec;
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = fscal*dx21;
 462             ty               = fscal*dy21;
 463             tz               = fscal*dz21;
 464
 465             /* Update vectorial force */
 466             fix2            += tx;
 467             fiy2            += ty;
 468             fiz2            += tz;
 469             f[j_coord_offset+DIM*1+XX] -= tx;
 470             f[j_coord_offset+DIM*1+YY] -= ty;
 471             f[j_coord_offset+DIM*1+ZZ] -= tz;
 472
 473             }
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             if (rsq22<rcutoff2)
 480             {
 481
 482             /* REACTION-FIELD ELECTROSTATICS */
 483             velec            = qq22*(rinv22+krf*rsq22-crf);
 484             felec            = qq22*(rinv22*rinvsq22-krf2);
 485
 486             /* Update potential sums from outer loop */
 487             velecsum        += velec;
 488
 489             fscal            = felec;
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = fscal*dx22;
 493             ty               = fscal*dy22;
 494             tz               = fscal*dz22;
 495
 496             /* Update vectorial force */
 497             fix2            += tx;
 498             fiy2            += ty;
 499             fiz2            += tz;
 500             f[j_coord_offset+DIM*2+XX] -= tx;
 501             f[j_coord_offset+DIM*2+YY] -= ty;
 502             f[j_coord_offset+DIM*2+ZZ] -= tz;
 503
 504             }
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             if (rsq23<rcutoff2)
 511             {
 512
 513             /* REACTION-FIELD ELECTROSTATICS */
 514             velec            = qq23*(rinv23+krf*rsq23-crf);
 515             felec            = qq23*(rinv23*rinvsq23-krf2);
 516
 517             /* Update potential sums from outer loop */
 518             velecsum        += velec;
 519
 520             fscal            = felec;
 521
 522             /* Calculate temporary vectorial force */
 523             tx               = fscal*dx23;
 524             ty               = fscal*dy23;
 525             tz               = fscal*dz23;
 526
 527             /* Update vectorial force */
 528             fix2            += tx;
 529             fiy2            += ty;
 530             fiz2            += tz;
 531             f[j_coord_offset+DIM*3+XX] -= tx;
 532             f[j_coord_offset+DIM*3+YY] -= ty;
 533             f[j_coord_offset+DIM*3+ZZ] -= tz;
 534
 535             }
 536
 537             /**************************
 538              * CALCULATE INTERACTIONS *
 539              **************************/
 540
 541             if (rsq31<rcutoff2)
 542             {
 543
 544             /* REACTION-FIELD ELECTROSTATICS */
 545             velec            = qq31*(rinv31+krf*rsq31-crf);
 546             felec            = qq31*(rinv31*rinvsq31-krf2);
 547
 548             /* Update potential sums from outer loop */
 549             velecsum        += velec;
 550
 551             fscal            = felec;
 552
 553             /* Calculate temporary vectorial force */
 554             tx               = fscal*dx31;
 555             ty               = fscal*dy31;
 556             tz               = fscal*dz31;
 557
 558             /* Update vectorial force */
 559             fix3            += tx;
 560             fiy3            += ty;
 561             fiz3            += tz;
 562             f[j_coord_offset+DIM*1+XX] -= tx;
 563             f[j_coord_offset+DIM*1+YY] -= ty;
 564             f[j_coord_offset+DIM*1+ZZ] -= tz;
 565
 566             }
 567
 568             /**************************
 569              * CALCULATE INTERACTIONS *
 570              **************************/
 571
 572             if (rsq32<rcutoff2)
 573             {
 574
 575             /* REACTION-FIELD ELECTROSTATICS */
 576             velec            = qq32*(rinv32+krf*rsq32-crf);
 577             felec            = qq32*(rinv32*rinvsq32-krf2);
 578
 579             /* Update potential sums from outer loop */
 580             velecsum        += velec;
 581
 582             fscal            = felec;
 583
 584             /* Calculate temporary vectorial force */
 585             tx               = fscal*dx32;
 586             ty               = fscal*dy32;
 587             tz               = fscal*dz32;
 588
 589             /* Update vectorial force */
 590             fix3            += tx;
 591             fiy3            += ty;
 592             fiz3            += tz;
 593             f[j_coord_offset+DIM*2+XX] -= tx;
 594             f[j_coord_offset+DIM*2+YY] -= ty;
 595             f[j_coord_offset+DIM*2+ZZ] -= tz;
 596
 597             }
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             if (rsq33<rcutoff2)
 604             {
 605
 606             /* REACTION-FIELD ELECTROSTATICS */
 607             velec            = qq33*(rinv33+krf*rsq33-crf);
 608             felec            = qq33*(rinv33*rinvsq33-krf2);
 609
 610             /* Update potential sums from outer loop */
 611             velecsum        += velec;
 612
 613             fscal            = felec;
 614
 615             /* Calculate temporary vectorial force */
 616             tx               = fscal*dx33;
 617             ty               = fscal*dy33;
 618             tz               = fscal*dz33;
 619
 620             /* Update vectorial force */
 621             fix3            += tx;
 622             fiy3            += ty;
 623             fiz3            += tz;
 624             f[j_coord_offset+DIM*3+XX] -= tx;
 625             f[j_coord_offset+DIM*3+YY] -= ty;
 626             f[j_coord_offset+DIM*3+ZZ] -= tz;
 627
 628             }
 629
 630             /* Inner loop uses 358 flops */
 631         }
 632         /* End of innermost loop */
 633
 634         tx = ty = tz = 0;
 635         f[i_coord_offset+DIM*0+XX] += fix0;
 636         f[i_coord_offset+DIM*0+YY] += fiy0;
 637         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 638         tx                         += fix0;
 639         ty                         += fiy0;
 640         tz                         += fiz0;
 641         f[i_coord_offset+DIM*1+XX] += fix1;
 642         f[i_coord_offset+DIM*1+YY] += fiy1;
 643         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 644         tx                         += fix1;
 645         ty                         += fiy1;
 646         tz                         += fiz1;
 647         f[i_coord_offset+DIM*2+XX] += fix2;
 648         f[i_coord_offset+DIM*2+YY] += fiy2;
 649         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 650         tx                         += fix2;
 651         ty                         += fiy2;
 652         tz                         += fiz2;
 653         f[i_coord_offset+DIM*3+XX] += fix3;
 654         f[i_coord_offset+DIM*3+YY] += fiy3;
 655         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 656         tx                         += fix3;
 657         ty                         += fiy3;
 658         tz                         += fiz3;
 659         fshift[i_shift_offset+XX]  += tx;
 660         fshift[i_shift_offset+YY]  += ty;
 661         fshift[i_shift_offset+ZZ]  += tz;
 662
 663         ggid                        = gid[iidx];
 664         /* Update potential energies */
 665         kernel_data->energygrp_elec[ggid] += velecsum;
 666         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 667
 668         /* Increment number of inner iterations */
 669         inneriter                  += j_index_end - j_index_start;
 670
 671         /* Outer loop uses 41 flops */
 672     }
 673
 674     /* Increment number of outer iterations */
 675     outeriter        += nri;
 676
 677     /* Update outer/inner flops */
 678
 679     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*358);
 680 }
 681 /*
 682  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_F_c
 683  * Electrostatics interaction: ReactionField
 684  * VdW interaction:            Buckingham
 685  * Geometry:                   Water4-Water4
 686  * Calculate force/pot:        Force
 687  */
 688 void
 689 nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_F_c
 690                     (t_nblist                    * gmx_restrict       nlist,
 691                      rvec                        * gmx_restrict          xx,
 692                      rvec                        * gmx_restrict          ff,
 693                      t_forcerec                  * gmx_restrict          fr,
 694                      t_mdatoms                   * gmx_restrict     mdatoms,
 695                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 696                      t_nrnb                      * gmx_restrict        nrnb)
 697 {
 698     int              i_shift_offset,i_coord_offset,j_coord_offset;
 699     int              j_index_start,j_index_end;
 700     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 701     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 702     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 703     real             *shiftvec,*fshift,*x,*f;
 704     int              vdwioffset0;
 705     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 706     int              vdwioffset1;
 707     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 708     int              vdwioffset2;
 709     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 710     int              vdwioffset3;
 711     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 712     int              vdwjidx0;
 713     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 714     int              vdwjidx1;
 715     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 716     int              vdwjidx2;
 717     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 718     int              vdwjidx3;
 719     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 720     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 721     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 722     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 723     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 724     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 725     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 726     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 727     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 728     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 729     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 730     real             velec,felec,velecsum,facel,crf,krf,krf2;
 731     real             *charge;
 732     int              nvdwtype;
 733     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 734     int              *vdwtype;
 735     real             *vdwparam;
 736     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 737
 738     x                = xx[0];
 739     f                = ff[0];
 740
 741     nri              = nlist->nri;
 742     iinr             = nlist->iinr;
 743     jindex           = nlist->jindex;
 744     jjnr             = nlist->jjnr;
 745     shiftidx         = nlist->shift;
 746     gid              = nlist->gid;
 747     shiftvec         = fr->shift_vec[0];
 748     fshift           = fr->fshift[0];
 749     facel            = fr->epsfac;
 750     charge           = mdatoms->chargeA;
 751     krf              = fr->ic->k_rf;
 752     krf2             = krf*2.0;
 753     crf              = fr->ic->c_rf;
 754     nvdwtype         = fr->ntype;
 755     vdwparam         = fr->nbfp;
 756     vdwtype          = mdatoms->typeA;
 757
 758     /* Setup water-specific parameters */
 759     inr              = nlist->iinr[0];
 760     iq1              = facel*charge[inr+1];
 761     iq2              = facel*charge[inr+2];
 762     iq3              = facel*charge[inr+3];
 763     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 764
 765     jq1              = charge[inr+1];
 766     jq2              = charge[inr+2];
 767     jq3              = charge[inr+3];
 768     vdwjidx0         = 3*vdwtype[inr+0];
 769     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 770     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 771     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 772     qq11             = iq1*jq1;
 773     qq12             = iq1*jq2;
 774     qq13             = iq1*jq3;
 775     qq21             = iq2*jq1;
 776     qq22             = iq2*jq2;
 777     qq23             = iq2*jq3;
 778     qq31             = iq3*jq1;
 779     qq32             = iq3*jq2;
 780     qq33             = iq3*jq3;
 781
 782     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 783     rcutoff          = fr->rcoulomb;
 784     rcutoff2         = rcutoff*rcutoff;
 785
 786     rswitch          = fr->rvdw_switch;
 787     /* Setup switch parameters */
 788     d                = rcutoff-rswitch;
 789     swV3             = -10.0/(d*d*d);
 790     swV4             =  15.0/(d*d*d*d);
 791     swV5             =  -6.0/(d*d*d*d*d);
 792     swF2             = -30.0/(d*d*d);
 793     swF3             =  60.0/(d*d*d*d);
 794     swF4             = -30.0/(d*d*d*d*d);
 795
 796     outeriter        = 0;
 797     inneriter        = 0;
 798
 799     /* Start outer loop over neighborlists */
 800     for(iidx=0; iidx<nri; iidx++)
 801     {
 802         /* Load shift vector for this list */
 803         i_shift_offset   = DIM*shiftidx[iidx];
 804         shX              = shiftvec[i_shift_offset+XX];
 805         shY              = shiftvec[i_shift_offset+YY];
 806         shZ              = shiftvec[i_shift_offset+ZZ];
 807
 808         /* Load limits for loop over neighbors */
 809         j_index_start    = jindex[iidx];
 810         j_index_end      = jindex[iidx+1];
 811
 812         /* Get outer coordinate index */
 813         inr              = iinr[iidx];
 814         i_coord_offset   = DIM*inr;
 815
 816         /* Load i particle coords and add shift vector */
 817         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 818         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 819         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 820         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 821         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 822         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 823         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 824         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 825         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 826         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 827         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 828         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 829
 830         fix0             = 0.0;
 831         fiy0             = 0.0;
 832         fiz0             = 0.0;
 833         fix1             = 0.0;
 834         fiy1             = 0.0;
 835         fiz1             = 0.0;
 836         fix2             = 0.0;
 837         fiy2             = 0.0;
 838         fiz2             = 0.0;
 839         fix3             = 0.0;
 840         fiy3             = 0.0;
 841         fiz3             = 0.0;
 842
 843         /* Start inner kernel loop */
 844         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 845         {
 846             /* Get j neighbor index, and coordinate index */
 847             jnr              = jjnr[jidx];
 848             j_coord_offset   = DIM*jnr;
 849
 850             /* load j atom coordinates */
 851             jx0              = x[j_coord_offset+DIM*0+XX];
 852             jy0              = x[j_coord_offset+DIM*0+YY];
 853             jz0              = x[j_coord_offset+DIM*0+ZZ];
 854             jx1              = x[j_coord_offset+DIM*1+XX];
 855             jy1              = x[j_coord_offset+DIM*1+YY];
 856             jz1              = x[j_coord_offset+DIM*1+ZZ];
 857             jx2              = x[j_coord_offset+DIM*2+XX];
 858             jy2              = x[j_coord_offset+DIM*2+YY];
 859             jz2              = x[j_coord_offset+DIM*2+ZZ];
 860             jx3              = x[j_coord_offset+DIM*3+XX];
 861             jy3              = x[j_coord_offset+DIM*3+YY];
 862             jz3              = x[j_coord_offset+DIM*3+ZZ];
 863
 864             /* Calculate displacement vector */
 865             dx00             = ix0 - jx0;
 866             dy00             = iy0 - jy0;
 867             dz00             = iz0 - jz0;
 868             dx11             = ix1 - jx1;
 869             dy11             = iy1 - jy1;
 870             dz11             = iz1 - jz1;
 871             dx12             = ix1 - jx2;
 872             dy12             = iy1 - jy2;
 873             dz12             = iz1 - jz2;
 874             dx13             = ix1 - jx3;
 875             dy13             = iy1 - jy3;
 876             dz13             = iz1 - jz3;
 877             dx21             = ix2 - jx1;
 878             dy21             = iy2 - jy1;
 879             dz21             = iz2 - jz1;
 880             dx22             = ix2 - jx2;
 881             dy22             = iy2 - jy2;
 882             dz22             = iz2 - jz2;
 883             dx23             = ix2 - jx3;
 884             dy23             = iy2 - jy3;
 885             dz23             = iz2 - jz3;
 886             dx31             = ix3 - jx1;
 887             dy31             = iy3 - jy1;
 888             dz31             = iz3 - jz1;
 889             dx32             = ix3 - jx2;
 890             dy32             = iy3 - jy2;
 891             dz32             = iz3 - jz2;
 892             dx33             = ix3 - jx3;
 893             dy33             = iy3 - jy3;
 894             dz33             = iz3 - jz3;
 895
 896             /* Calculate squared distance and things based on it */
 897             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 898             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 899             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 900             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 901             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 902             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 903             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 904             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 905             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 906             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 907
 908             rinv00           = gmx_invsqrt(rsq00);
 909             rinv11           = gmx_invsqrt(rsq11);
 910             rinv12           = gmx_invsqrt(rsq12);
 911             rinv13           = gmx_invsqrt(rsq13);
 912             rinv21           = gmx_invsqrt(rsq21);
 913             rinv22           = gmx_invsqrt(rsq22);
 914             rinv23           = gmx_invsqrt(rsq23);
 915             rinv31           = gmx_invsqrt(rsq31);
 916             rinv32           = gmx_invsqrt(rsq32);
 917             rinv33           = gmx_invsqrt(rsq33);
 918
 919             rinvsq00         = rinv00*rinv00;
 920             rinvsq11         = rinv11*rinv11;
 921             rinvsq12         = rinv12*rinv12;
 922             rinvsq13         = rinv13*rinv13;
 923             rinvsq21         = rinv21*rinv21;
 924             rinvsq22         = rinv22*rinv22;
 925             rinvsq23         = rinv23*rinv23;
 926             rinvsq31         = rinv31*rinv31;
 927             rinvsq32         = rinv32*rinv32;
 928             rinvsq33         = rinv33*rinv33;
 929
 930             /**************************
 931              * CALCULATE INTERACTIONS *
 932              **************************/
 933
 934             if (rsq00<rcutoff2)
 935             {
 936
 937             r00              = rsq00*rinv00;
 938
 939             /* BUCKINGHAM DISPERSION/REPULSION */
 940             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 941             vvdw6            = c6_00*rinvsix;
 942             br               = cexp2_00*r00;
 943             vvdwexp          = cexp1_00*exp(-br);
 944             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 945             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 946
 947             d                = r00-rswitch;
 948             d                = (d>0.0) ? d : 0.0;
 949             d2               = d*d;
 950             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 951
 952             dsw              = d2*(swF2+d*(swF3+d*swF4));
 953
 954             /* Evaluate switch function */
 955             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 956             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 957
 958             fscal            = fvdw;
 959
 960             /* Calculate temporary vectorial force */
 961             tx               = fscal*dx00;
 962             ty               = fscal*dy00;
 963             tz               = fscal*dz00;
 964
 965             /* Update vectorial force */
 966             fix0            += tx;
 967             fiy0            += ty;
 968             fiz0            += tz;
 969             f[j_coord_offset+DIM*0+XX] -= tx;
 970             f[j_coord_offset+DIM*0+YY] -= ty;
 971             f[j_coord_offset+DIM*0+ZZ] -= tz;
 972
 973             }
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             if (rsq11<rcutoff2)
 980             {
 981
 982             /* REACTION-FIELD ELECTROSTATICS */
 983             felec            = qq11*(rinv11*rinvsq11-krf2);
 984
 985             fscal            = felec;
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = fscal*dx11;
 989             ty               = fscal*dy11;
 990             tz               = fscal*dz11;
 991
 992             /* Update vectorial force */
 993             fix1            += tx;
 994             fiy1            += ty;
 995             fiz1            += tz;
 996             f[j_coord_offset+DIM*1+XX] -= tx;
 997             f[j_coord_offset+DIM*1+YY] -= ty;
 998             f[j_coord_offset+DIM*1+ZZ] -= tz;
 999
1000             }
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             if (rsq12<rcutoff2)
1007             {
1008
1009             /* REACTION-FIELD ELECTROSTATICS */
1010             felec            = qq12*(rinv12*rinvsq12-krf2);
1011
1012             fscal            = felec;
1013
1014             /* Calculate temporary vectorial force */
1015             tx               = fscal*dx12;
1016             ty               = fscal*dy12;
1017             tz               = fscal*dz12;
1018
1019             /* Update vectorial force */
1020             fix1            += tx;
1021             fiy1            += ty;
1022             fiz1            += tz;
1023             f[j_coord_offset+DIM*2+XX] -= tx;
1024             f[j_coord_offset+DIM*2+YY] -= ty;
1025             f[j_coord_offset+DIM*2+ZZ] -= tz;
1026
1027             }
1028
1029             /**************************
1030              * CALCULATE INTERACTIONS *
1031              **************************/
1032
1033             if (rsq13<rcutoff2)
1034             {
1035
1036             /* REACTION-FIELD ELECTROSTATICS */
1037             felec            = qq13*(rinv13*rinvsq13-krf2);
1038
1039             fscal            = felec;
1040
1041             /* Calculate temporary vectorial force */
1042             tx               = fscal*dx13;
1043             ty               = fscal*dy13;
1044             tz               = fscal*dz13;
1045
1046             /* Update vectorial force */
1047             fix1            += tx;
1048             fiy1            += ty;
1049             fiz1            += tz;
1050             f[j_coord_offset+DIM*3+XX] -= tx;
1051             f[j_coord_offset+DIM*3+YY] -= ty;
1052             f[j_coord_offset+DIM*3+ZZ] -= tz;
1053
1054             }
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             if (rsq21<rcutoff2)
1061             {
1062
1063             /* REACTION-FIELD ELECTROSTATICS */
1064             felec            = qq21*(rinv21*rinvsq21-krf2);
1065
1066             fscal            = felec;
1067
1068             /* Calculate temporary vectorial force */
1069             tx               = fscal*dx21;
1070             ty               = fscal*dy21;
1071             tz               = fscal*dz21;
1072
1073             /* Update vectorial force */
1074             fix2            += tx;
1075             fiy2            += ty;
1076             fiz2            += tz;
1077             f[j_coord_offset+DIM*1+XX] -= tx;
1078             f[j_coord_offset+DIM*1+YY] -= ty;
1079             f[j_coord_offset+DIM*1+ZZ] -= tz;
1080
1081             }
1082
1083             /**************************
1084              * CALCULATE INTERACTIONS *
1085              **************************/
1086
1087             if (rsq22<rcutoff2)
1088             {
1089
1090             /* REACTION-FIELD ELECTROSTATICS */
1091             felec            = qq22*(rinv22*rinvsq22-krf2);
1092
1093             fscal            = felec;
1094
1095             /* Calculate temporary vectorial force */
1096             tx               = fscal*dx22;
1097             ty               = fscal*dy22;
1098             tz               = fscal*dz22;
1099
1100             /* Update vectorial force */
1101             fix2            += tx;
1102             fiy2            += ty;
1103             fiz2            += tz;
1104             f[j_coord_offset+DIM*2+XX] -= tx;
1105             f[j_coord_offset+DIM*2+YY] -= ty;
1106             f[j_coord_offset+DIM*2+ZZ] -= tz;
1107
1108             }
1109
1110             /**************************
1111              * CALCULATE INTERACTIONS *
1112              **************************/
1113
1114             if (rsq23<rcutoff2)
1115             {
1116
1117             /* REACTION-FIELD ELECTROSTATICS */
1118             felec            = qq23*(rinv23*rinvsq23-krf2);
1119
1120             fscal            = felec;
1121
1122             /* Calculate temporary vectorial force */
1123             tx               = fscal*dx23;
1124             ty               = fscal*dy23;
1125             tz               = fscal*dz23;
1126
1127             /* Update vectorial force */
1128             fix2            += tx;
1129             fiy2            += ty;
1130             fiz2            += tz;
1131             f[j_coord_offset+DIM*3+XX] -= tx;
1132             f[j_coord_offset+DIM*3+YY] -= ty;
1133             f[j_coord_offset+DIM*3+ZZ] -= tz;
1134
1135             }
1136
1137             /**************************
1138              * CALCULATE INTERACTIONS *
1139              **************************/
1140
1141             if (rsq31<rcutoff2)
1142             {
1143
1144             /* REACTION-FIELD ELECTROSTATICS */
1145             felec            = qq31*(rinv31*rinvsq31-krf2);
1146
1147             fscal            = felec;
1148
1149             /* Calculate temporary vectorial force */
1150             tx               = fscal*dx31;
1151             ty               = fscal*dy31;
1152             tz               = fscal*dz31;
1153
1154             /* Update vectorial force */
1155             fix3            += tx;
1156             fiy3            += ty;
1157             fiz3            += tz;
1158             f[j_coord_offset+DIM*1+XX] -= tx;
1159             f[j_coord_offset+DIM*1+YY] -= ty;
1160             f[j_coord_offset+DIM*1+ZZ] -= tz;
1161
1162             }
1163
1164             /**************************
1165              * CALCULATE INTERACTIONS *
1166              **************************/
1167
1168             if (rsq32<rcutoff2)
1169             {
1170
1171             /* REACTION-FIELD ELECTROSTATICS */
1172             felec            = qq32*(rinv32*rinvsq32-krf2);
1173
1174             fscal            = felec;
1175
1176             /* Calculate temporary vectorial force */
1177             tx               = fscal*dx32;
1178             ty               = fscal*dy32;
1179             tz               = fscal*dz32;
1180
1181             /* Update vectorial force */
1182             fix3            += tx;
1183             fiy3            += ty;
1184             fiz3            += tz;
1185             f[j_coord_offset+DIM*2+XX] -= tx;
1186             f[j_coord_offset+DIM*2+YY] -= ty;
1187             f[j_coord_offset+DIM*2+ZZ] -= tz;
1188
1189             }
1190
1191             /**************************
1192              * CALCULATE INTERACTIONS *
1193              **************************/
1194
1195             if (rsq33<rcutoff2)
1196             {
1197
1198             /* REACTION-FIELD ELECTROSTATICS */
1199             felec            = qq33*(rinv33*rinvsq33-krf2);
1200
1201             fscal            = felec;
1202
1203             /* Calculate temporary vectorial force */
1204             tx               = fscal*dx33;
1205             ty               = fscal*dy33;
1206             tz               = fscal*dz33;
1207
1208             /* Update vectorial force */
1209             fix3            += tx;
1210             fiy3            += ty;
1211             fiz3            += tz;
1212             f[j_coord_offset+DIM*3+XX] -= tx;
1213             f[j_coord_offset+DIM*3+YY] -= ty;
1214             f[j_coord_offset+DIM*3+ZZ] -= tz;
1215
1216             }
1217
1218             /* Inner loop uses 311 flops */
1219         }
1220         /* End of innermost loop */
1221
1222         tx = ty = tz = 0;
1223         f[i_coord_offset+DIM*0+XX] += fix0;
1224         f[i_coord_offset+DIM*0+YY] += fiy0;
1225         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1226         tx                         += fix0;
1227         ty                         += fiy0;
1228         tz                         += fiz0;
1229         f[i_coord_offset+DIM*1+XX] += fix1;
1230         f[i_coord_offset+DIM*1+YY] += fiy1;
1231         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1232         tx                         += fix1;
1233         ty                         += fiy1;
1234         tz                         += fiz1;
1235         f[i_coord_offset+DIM*2+XX] += fix2;
1236         f[i_coord_offset+DIM*2+YY] += fiy2;
1237         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1238         tx                         += fix2;
1239         ty                         += fiy2;
1240         tz                         += fiz2;
1241         f[i_coord_offset+DIM*3+XX] += fix3;
1242         f[i_coord_offset+DIM*3+YY] += fiy3;
1243         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1244         tx                         += fix3;
1245         ty                         += fiy3;
1246         tz                         += fiz3;
1247         fshift[i_shift_offset+XX]  += tx;
1248         fshift[i_shift_offset+YY]  += ty;
1249         fshift[i_shift_offset+ZZ]  += tz;
1250
1251         /* Increment number of inner iterations */
1252         inneriter                  += j_index_end - j_index_start;
1253
1254         /* Outer loop uses 39 flops */
1255     }
1256
1257     /* Increment number of outer iterations */
1258     outeriter        += nri;
1259
1260     /* Update outer/inner flops */
1261
1262     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*311);
1263 }