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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  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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 103
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = fr->epsfac;
 116     charge           = mdatoms->chargeA;
 117     krf              = fr->ic->k_rf;
 118     krf2             = krf*2.0;
 119     crf              = fr->ic->c_rf;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq1              = facel*charge[inr+1];
 127     iq2              = facel*charge[inr+2];
 128     iq3              = facel*charge[inr+3];
 129     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 130
 131     jq1              = charge[inr+1];
 132     jq2              = charge[inr+2];
 133     jq3              = charge[inr+3];
 134     vdwjidx0         = 3*vdwtype[inr+0];
 135     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 136     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 137     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 138     qq11             = iq1*jq1;
 139     qq12             = iq1*jq2;
 140     qq13             = iq1*jq3;
 141     qq21             = iq2*jq1;
 142     qq22             = iq2*jq2;
 143     qq23             = iq2*jq3;
 144     qq31             = iq3*jq1;
 145     qq32             = iq3*jq2;
 146     qq33             = iq3*jq3;
 147
 148     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 149     rcutoff          = fr->rcoulomb;
 150     rcutoff2         = rcutoff*rcutoff;
 151
 152     rswitch          = fr->rvdw_switch;
 153     /* Setup switch parameters */
 154     d                = rcutoff-rswitch;
 155     swV3             = -10.0/(d*d*d);
 156     swV4             =  15.0/(d*d*d*d);
 157     swV5             =  -6.0/(d*d*d*d*d);
 158     swF2             = -30.0/(d*d*d);
 159     swF3             =  60.0/(d*d*d*d);
 160     swF4             = -30.0/(d*d*d*d*d);
 161
 162     outeriter        = 0;
 163     inneriter        = 0;
 164
 165     /* Start outer loop over neighborlists */
 166     for(iidx=0; iidx<nri; iidx++)
 167     {
 168         /* Load shift vector for this list */
 169         i_shift_offset   = DIM*shiftidx[iidx];
 170         shX              = shiftvec[i_shift_offset+XX];
 171         shY              = shiftvec[i_shift_offset+YY];
 172         shZ              = shiftvec[i_shift_offset+ZZ];
 173
 174         /* Load limits for loop over neighbors */
 175         j_index_start    = jindex[iidx];
 176         j_index_end      = jindex[iidx+1];
 177
 178         /* Get outer coordinate index */
 179         inr              = iinr[iidx];
 180         i_coord_offset   = DIM*inr;
 181
 182         /* Load i particle coords and add shift vector */
 183         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 184         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 185         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 186         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 187         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 188         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 189         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 190         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 191         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 192         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 193         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 194         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 195
 196         fix0             = 0.0;
 197         fiy0             = 0.0;
 198         fiz0             = 0.0;
 199         fix1             = 0.0;
 200         fiy1             = 0.0;
 201         fiz1             = 0.0;
 202         fix2             = 0.0;
 203         fiy2             = 0.0;
 204         fiz2             = 0.0;
 205         fix3             = 0.0;
 206         fiy3             = 0.0;
 207         fiz3             = 0.0;
 208
 209         /* Reset potential sums */
 210         velecsum         = 0.0;
 211         vvdwsum          = 0.0;
 212
 213         /* Start inner kernel loop */
 214         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 215         {
 216             /* Get j neighbor index, and coordinate index */
 217             jnr              = jjnr[jidx];
 218             j_coord_offset   = DIM*jnr;
 219
 220             /* load j atom coordinates */
 221             jx0              = x[j_coord_offset+DIM*0+XX];
 222             jy0              = x[j_coord_offset+DIM*0+YY];
 223             jz0              = x[j_coord_offset+DIM*0+ZZ];
 224             jx1              = x[j_coord_offset+DIM*1+XX];
 225             jy1              = x[j_coord_offset+DIM*1+YY];
 226             jz1              = x[j_coord_offset+DIM*1+ZZ];
 227             jx2              = x[j_coord_offset+DIM*2+XX];
 228             jy2              = x[j_coord_offset+DIM*2+YY];
 229             jz2              = x[j_coord_offset+DIM*2+ZZ];
 230             jx3              = x[j_coord_offset+DIM*3+XX];
 231             jy3              = x[j_coord_offset+DIM*3+YY];
 232             jz3              = x[j_coord_offset+DIM*3+ZZ];
 233
 234             /* Calculate displacement vector */
 235             dx00             = ix0 - jx0;
 236             dy00             = iy0 - jy0;
 237             dz00             = iz0 - jz0;
 238             dx11             = ix1 - jx1;
 239             dy11             = iy1 - jy1;
 240             dz11             = iz1 - jz1;
 241             dx12             = ix1 - jx2;
 242             dy12             = iy1 - jy2;
 243             dz12             = iz1 - jz2;
 244             dx13             = ix1 - jx3;
 245             dy13             = iy1 - jy3;
 246             dz13             = iz1 - jz3;
 247             dx21             = ix2 - jx1;
 248             dy21             = iy2 - jy1;
 249             dz21             = iz2 - jz1;
 250             dx22             = ix2 - jx2;
 251             dy22             = iy2 - jy2;
 252             dz22             = iz2 - jz2;
 253             dx23             = ix2 - jx3;
 254             dy23             = iy2 - jy3;
 255             dz23             = iz2 - jz3;
 256             dx31             = ix3 - jx1;
 257             dy31             = iy3 - jy1;
 258             dz31             = iz3 - jz1;
 259             dx32             = ix3 - jx2;
 260             dy32             = iy3 - jy2;
 261             dz32             = iz3 - jz2;
 262             dx33             = ix3 - jx3;
 263             dy33             = iy3 - jy3;
 264             dz33             = iz3 - jz3;
 265
 266             /* Calculate squared distance and things based on it */
 267             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 268             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 269             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 270             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 271             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 272             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 273             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 274             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 275             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 276             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 277
 278             rinv00           = gmx_invsqrt(rsq00);
 279             rinv11           = gmx_invsqrt(rsq11);
 280             rinv12           = gmx_invsqrt(rsq12);
 281             rinv13           = gmx_invsqrt(rsq13);
 282             rinv21           = gmx_invsqrt(rsq21);
 283             rinv22           = gmx_invsqrt(rsq22);
 284             rinv23           = gmx_invsqrt(rsq23);
 285             rinv31           = gmx_invsqrt(rsq31);
 286             rinv32           = gmx_invsqrt(rsq32);
 287             rinv33           = gmx_invsqrt(rsq33);
 288
 289             rinvsq00         = rinv00*rinv00;
 290             rinvsq11         = rinv11*rinv11;
 291             rinvsq12         = rinv12*rinv12;
 292             rinvsq13         = rinv13*rinv13;
 293             rinvsq21         = rinv21*rinv21;
 294             rinvsq22         = rinv22*rinv22;
 295             rinvsq23         = rinv23*rinv23;
 296             rinvsq31         = rinv31*rinv31;
 297             rinvsq32         = rinv32*rinv32;
 298             rinvsq33         = rinv33*rinv33;
 299
 300             /**************************
 301              * CALCULATE INTERACTIONS *
 302              **************************/
 303
 304             if (rsq00<rcutoff2)
 305             {
 306
 307             r00              = rsq00*rinv00;
 308
 309             /* BUCKINGHAM DISPERSION/REPULSION */
 310             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 311             vvdw6            = c6_00*rinvsix;
 312             br               = cexp2_00*r00;
 313             vvdwexp          = cexp1_00*exp(-br);
 314             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 315             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 316
 317             d                = r00-rswitch;
 318             d                = (d>0.0) ? d : 0.0;
 319             d2               = d*d;
 320             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 321
 322             dsw              = d2*(swF2+d*(swF3+d*swF4));
 323
 324             /* Evaluate switch function */
 325             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 326             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 327             vvdw            *= sw;
 328
 329             /* Update potential sums from outer loop */
 330             vvdwsum         += vvdw;
 331
 332             fscal            = fvdw;
 333
 334             /* Calculate temporary vectorial force */
 335             tx               = fscal*dx00;
 336             ty               = fscal*dy00;
 337             tz               = fscal*dz00;
 338
 339             /* Update vectorial force */
 340             fix0            += tx;
 341             fiy0            += ty;
 342             fiz0            += tz;
 343             f[j_coord_offset+DIM*0+XX] -= tx;
 344             f[j_coord_offset+DIM*0+YY] -= ty;
 345             f[j_coord_offset+DIM*0+ZZ] -= tz;
 346
 347             }
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             if (rsq11<rcutoff2)
 354             {
 355
 356             /* REACTION-FIELD ELECTROSTATICS */
 357             velec            = qq11*(rinv11+krf*rsq11-crf);
 358             felec            = qq11*(rinv11*rinvsq11-krf2);
 359
 360             /* Update potential sums from outer loop */
 361             velecsum        += velec;
 362
 363             fscal            = felec;
 364
 365             /* Calculate temporary vectorial force */
 366             tx               = fscal*dx11;
 367             ty               = fscal*dy11;
 368             tz               = fscal*dz11;
 369
 370             /* Update vectorial force */
 371             fix1            += tx;
 372             fiy1            += ty;
 373             fiz1            += tz;
 374             f[j_coord_offset+DIM*1+XX] -= tx;
 375             f[j_coord_offset+DIM*1+YY] -= ty;
 376             f[j_coord_offset+DIM*1+ZZ] -= tz;
 377
 378             }
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             if (rsq12<rcutoff2)
 385             {
 386
 387             /* REACTION-FIELD ELECTROSTATICS */
 388             velec            = qq12*(rinv12+krf*rsq12-crf);
 389             felec            = qq12*(rinv12*rinvsq12-krf2);
 390
 391             /* Update potential sums from outer loop */
 392             velecsum        += velec;
 393
 394             fscal            = felec;
 395
 396             /* Calculate temporary vectorial force */
 397             tx               = fscal*dx12;
 398             ty               = fscal*dy12;
 399             tz               = fscal*dz12;
 400
 401             /* Update vectorial force */
 402             fix1            += tx;
 403             fiy1            += ty;
 404             fiz1            += tz;
 405             f[j_coord_offset+DIM*2+XX] -= tx;
 406             f[j_coord_offset+DIM*2+YY] -= ty;
 407             f[j_coord_offset+DIM*2+ZZ] -= tz;
 408
 409             }
 410
 411             /**************************
 412              * CALCULATE INTERACTIONS *
 413              **************************/
 414
 415             if (rsq13<rcutoff2)
 416             {
 417
 418             /* REACTION-FIELD ELECTROSTATICS */
 419             velec            = qq13*(rinv13+krf*rsq13-crf);
 420             felec            = qq13*(rinv13*rinvsq13-krf2);
 421
 422             /* Update potential sums from outer loop */
 423             velecsum        += velec;
 424
 425             fscal            = felec;
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = fscal*dx13;
 429             ty               = fscal*dy13;
 430             tz               = fscal*dz13;
 431
 432             /* Update vectorial force */
 433             fix1            += tx;
 434             fiy1            += ty;
 435             fiz1            += tz;
 436             f[j_coord_offset+DIM*3+XX] -= tx;
 437             f[j_coord_offset+DIM*3+YY] -= ty;
 438             f[j_coord_offset+DIM*3+ZZ] -= tz;
 439
 440             }
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             if (rsq21<rcutoff2)
 447             {
 448
 449             /* REACTION-FIELD ELECTROSTATICS */
 450             velec            = qq21*(rinv21+krf*rsq21-crf);
 451             felec            = qq21*(rinv21*rinvsq21-krf2);
 452
 453             /* Update potential sums from outer loop */
 454             velecsum        += velec;
 455
 456             fscal            = felec;
 457
 458             /* Calculate temporary vectorial force */
 459             tx               = fscal*dx21;
 460             ty               = fscal*dy21;
 461             tz               = fscal*dz21;
 462
 463             /* Update vectorial force */
 464             fix2            += tx;
 465             fiy2            += ty;
 466             fiz2            += tz;
 467             f[j_coord_offset+DIM*1+XX] -= tx;
 468             f[j_coord_offset+DIM*1+YY] -= ty;
 469             f[j_coord_offset+DIM*1+ZZ] -= tz;
 470
 471             }
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             if (rsq22<rcutoff2)
 478             {
 479
 480             /* REACTION-FIELD ELECTROSTATICS */
 481             velec            = qq22*(rinv22+krf*rsq22-crf);
 482             felec            = qq22*(rinv22*rinvsq22-krf2);
 483
 484             /* Update potential sums from outer loop */
 485             velecsum        += velec;
 486
 487             fscal            = felec;
 488
 489             /* Calculate temporary vectorial force */
 490             tx               = fscal*dx22;
 491             ty               = fscal*dy22;
 492             tz               = fscal*dz22;
 493
 494             /* Update vectorial force */
 495             fix2            += tx;
 496             fiy2            += ty;
 497             fiz2            += tz;
 498             f[j_coord_offset+DIM*2+XX] -= tx;
 499             f[j_coord_offset+DIM*2+YY] -= ty;
 500             f[j_coord_offset+DIM*2+ZZ] -= tz;
 501
 502             }
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             if (rsq23<rcutoff2)
 509             {
 510
 511             /* REACTION-FIELD ELECTROSTATICS */
 512             velec            = qq23*(rinv23+krf*rsq23-crf);
 513             felec            = qq23*(rinv23*rinvsq23-krf2);
 514
 515             /* Update potential sums from outer loop */
 516             velecsum        += velec;
 517
 518             fscal            = felec;
 519
 520             /* Calculate temporary vectorial force */
 521             tx               = fscal*dx23;
 522             ty               = fscal*dy23;
 523             tz               = fscal*dz23;
 524
 525             /* Update vectorial force */
 526             fix2            += tx;
 527             fiy2            += ty;
 528             fiz2            += tz;
 529             f[j_coord_offset+DIM*3+XX] -= tx;
 530             f[j_coord_offset+DIM*3+YY] -= ty;
 531             f[j_coord_offset+DIM*3+ZZ] -= tz;
 532
 533             }
 534
 535             /**************************
 536              * CALCULATE INTERACTIONS *
 537              **************************/
 538
 539             if (rsq31<rcutoff2)
 540             {
 541
 542             /* REACTION-FIELD ELECTROSTATICS */
 543             velec            = qq31*(rinv31+krf*rsq31-crf);
 544             felec            = qq31*(rinv31*rinvsq31-krf2);
 545
 546             /* Update potential sums from outer loop */
 547             velecsum        += velec;
 548
 549             fscal            = felec;
 550
 551             /* Calculate temporary vectorial force */
 552             tx               = fscal*dx31;
 553             ty               = fscal*dy31;
 554             tz               = fscal*dz31;
 555
 556             /* Update vectorial force */
 557             fix3            += tx;
 558             fiy3            += ty;
 559             fiz3            += tz;
 560             f[j_coord_offset+DIM*1+XX] -= tx;
 561             f[j_coord_offset+DIM*1+YY] -= ty;
 562             f[j_coord_offset+DIM*1+ZZ] -= tz;
 563
 564             }
 565
 566             /**************************
 567              * CALCULATE INTERACTIONS *
 568              **************************/
 569
 570             if (rsq32<rcutoff2)
 571             {
 572
 573             /* REACTION-FIELD ELECTROSTATICS */
 574             velec            = qq32*(rinv32+krf*rsq32-crf);
 575             felec            = qq32*(rinv32*rinvsq32-krf2);
 576
 577             /* Update potential sums from outer loop */
 578             velecsum        += velec;
 579
 580             fscal            = felec;
 581
 582             /* Calculate temporary vectorial force */
 583             tx               = fscal*dx32;
 584             ty               = fscal*dy32;
 585             tz               = fscal*dz32;
 586
 587             /* Update vectorial force */
 588             fix3            += tx;
 589             fiy3            += ty;
 590             fiz3            += tz;
 591             f[j_coord_offset+DIM*2+XX] -= tx;
 592             f[j_coord_offset+DIM*2+YY] -= ty;
 593             f[j_coord_offset+DIM*2+ZZ] -= tz;
 594
 595             }
 596
 597             /**************************
 598              * CALCULATE INTERACTIONS *
 599              **************************/
 600
 601             if (rsq33<rcutoff2)
 602             {
 603
 604             /* REACTION-FIELD ELECTROSTATICS */
 605             velec            = qq33*(rinv33+krf*rsq33-crf);
 606             felec            = qq33*(rinv33*rinvsq33-krf2);
 607
 608             /* Update potential sums from outer loop */
 609             velecsum        += velec;
 610
 611             fscal            = felec;
 612
 613             /* Calculate temporary vectorial force */
 614             tx               = fscal*dx33;
 615             ty               = fscal*dy33;
 616             tz               = fscal*dz33;
 617
 618             /* Update vectorial force */
 619             fix3            += tx;
 620             fiy3            += ty;
 621             fiz3            += tz;
 622             f[j_coord_offset+DIM*3+XX] -= tx;
 623             f[j_coord_offset+DIM*3+YY] -= ty;
 624             f[j_coord_offset+DIM*3+ZZ] -= tz;
 625
 626             }
 627
 628             /* Inner loop uses 358 flops */
 629         }
 630         /* End of innermost loop */
 631
 632         tx = ty = tz = 0;
 633         f[i_coord_offset+DIM*0+XX] += fix0;
 634         f[i_coord_offset+DIM*0+YY] += fiy0;
 635         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 636         tx                         += fix0;
 637         ty                         += fiy0;
 638         tz                         += fiz0;
 639         f[i_coord_offset+DIM*1+XX] += fix1;
 640         f[i_coord_offset+DIM*1+YY] += fiy1;
 641         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 642         tx                         += fix1;
 643         ty                         += fiy1;
 644         tz                         += fiz1;
 645         f[i_coord_offset+DIM*2+XX] += fix2;
 646         f[i_coord_offset+DIM*2+YY] += fiy2;
 647         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 648         tx                         += fix2;
 649         ty                         += fiy2;
 650         tz                         += fiz2;
 651         f[i_coord_offset+DIM*3+XX] += fix3;
 652         f[i_coord_offset+DIM*3+YY] += fiy3;
 653         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 654         tx                         += fix3;
 655         ty                         += fiy3;
 656         tz                         += fiz3;
 657         fshift[i_shift_offset+XX]  += tx;
 658         fshift[i_shift_offset+YY]  += ty;
 659         fshift[i_shift_offset+ZZ]  += tz;
 660
 661         ggid                        = gid[iidx];
 662         /* Update potential energies */
 663         kernel_data->energygrp_elec[ggid] += velecsum;
 664         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 665
 666         /* Increment number of inner iterations */
 667         inneriter                  += j_index_end - j_index_start;
 668
 669         /* Outer loop uses 41 flops */
 670     }
 671
 672     /* Increment number of outer iterations */
 673     outeriter        += nri;
 674
 675     /* Update outer/inner flops */
 676
 677     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*358);
 678 }
 679 /*
 680  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_F_c
 681  * Electrostatics interaction: ReactionField
 682  * VdW interaction:            Buckingham
 683  * Geometry:                   Water4-Water4
 684  * Calculate force/pot:        Force
 685  */
 686 void
 687 nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_F_c
 688                     (t_nblist                    * gmx_restrict       nlist,
 689                      rvec                        * gmx_restrict          xx,
 690                      rvec                        * gmx_restrict          ff,
 691                      t_forcerec                  * gmx_restrict          fr,
 692                      t_mdatoms                   * gmx_restrict     mdatoms,
 693                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 694                      t_nrnb                      * gmx_restrict        nrnb)
 695 {
 696     int              i_shift_offset,i_coord_offset,j_coord_offset;
 697     int              j_index_start,j_index_end;
 698     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 699     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 700     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 701     real             *shiftvec,*fshift,*x,*f;
 702     int              vdwioffset0;
 703     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 704     int              vdwioffset1;
 705     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 706     int              vdwioffset2;
 707     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 708     int              vdwioffset3;
 709     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 710     int              vdwjidx0;
 711     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 712     int              vdwjidx1;
 713     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 714     int              vdwjidx2;
 715     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 716     int              vdwjidx3;
 717     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 718     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 719     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 720     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 721     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 722     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 723     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 724     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 725     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 726     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 727     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 728     real             velec,felec,velecsum,facel,crf,krf,krf2;
 729     real             *charge;
 730     int              nvdwtype;
 731     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 732     int              *vdwtype;
 733     real             *vdwparam;
 734     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 735
 736     x                = xx[0];
 737     f                = ff[0];
 738
 739     nri              = nlist->nri;
 740     iinr             = nlist->iinr;
 741     jindex           = nlist->jindex;
 742     jjnr             = nlist->jjnr;
 743     shiftidx         = nlist->shift;
 744     gid              = nlist->gid;
 745     shiftvec         = fr->shift_vec[0];
 746     fshift           = fr->fshift[0];
 747     facel            = fr->epsfac;
 748     charge           = mdatoms->chargeA;
 749     krf              = fr->ic->k_rf;
 750     krf2             = krf*2.0;
 751     crf              = fr->ic->c_rf;
 752     nvdwtype         = fr->ntype;
 753     vdwparam         = fr->nbfp;
 754     vdwtype          = mdatoms->typeA;
 755
 756     /* Setup water-specific parameters */
 757     inr              = nlist->iinr[0];
 758     iq1              = facel*charge[inr+1];
 759     iq2              = facel*charge[inr+2];
 760     iq3              = facel*charge[inr+3];
 761     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 762
 763     jq1              = charge[inr+1];
 764     jq2              = charge[inr+2];
 765     jq3              = charge[inr+3];
 766     vdwjidx0         = 3*vdwtype[inr+0];
 767     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 768     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 769     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 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             /* BUCKINGHAM DISPERSION/REPULSION */
 938             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 939             vvdw6            = c6_00*rinvsix;
 940             br               = cexp2_00*r00;
 941             vvdwexp          = cexp1_00*exp(-br);
 942             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 943             fvdw             = (br*vvdwexp-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 311 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*311);
1261 }