src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwLJSw_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #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_ElecEwSw_VdwLJSw_GeomW4W4_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEwSw_VdwLJSw_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     int              ewitab;
 103     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 104     real             *ewtab;
 105     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 106
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = fr->epsfac;
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     sh_ewald         = fr->ic->sh_ewald;
 125     ewtab            = fr->ic->tabq_coul_FDV0;
 126     ewtabscale       = fr->ic->tabq_scale;
 127     ewtabhalfspace   = 0.5/ewtabscale;
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq1              = facel*charge[inr+1];
 132     iq2              = facel*charge[inr+2];
 133     iq3              = facel*charge[inr+3];
 134     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136     jq1              = charge[inr+1];
 137     jq2              = charge[inr+2];
 138     jq3              = charge[inr+3];
 139     vdwjidx0         = 2*vdwtype[inr+0];
 140     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 141     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 142     qq11             = iq1*jq1;
 143     qq12             = iq1*jq2;
 144     qq13             = iq1*jq3;
 145     qq21             = iq2*jq1;
 146     qq22             = iq2*jq2;
 147     qq23             = iq2*jq3;
 148     qq31             = iq3*jq1;
 149     qq32             = iq3*jq2;
 150     qq33             = iq3*jq3;
 151
 152     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 153     rcutoff          = fr->rcoulomb;
 154     rcutoff2         = rcutoff*rcutoff;
 155
 156     rswitch          = fr->rcoulomb_switch;
 157     /* Setup switch parameters */
 158     d                = rcutoff-rswitch;
 159     swV3             = -10.0/(d*d*d);
 160     swV4             =  15.0/(d*d*d*d);
 161     swV5             =  -6.0/(d*d*d*d*d);
 162     swF2             = -30.0/(d*d*d);
 163     swF3             =  60.0/(d*d*d*d);
 164     swF4             = -30.0/(d*d*d*d*d);
 165
 166     outeriter        = 0;
 167     inneriter        = 0;
 168
 169     /* Start outer loop over neighborlists */
 170     for(iidx=0; iidx<nri; iidx++)
 171     {
 172         /* Load shift vector for this list */
 173         i_shift_offset   = DIM*shiftidx[iidx];
 174         shX              = shiftvec[i_shift_offset+XX];
 175         shY              = shiftvec[i_shift_offset+YY];
 176         shZ              = shiftvec[i_shift_offset+ZZ];
 177
 178         /* Load limits for loop over neighbors */
 179         j_index_start    = jindex[iidx];
 180         j_index_end      = jindex[iidx+1];
 181
 182         /* Get outer coordinate index */
 183         inr              = iinr[iidx];
 184         i_coord_offset   = DIM*inr;
 185
 186         /* Load i particle coords and add shift vector */
 187         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 188         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 189         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 190         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 191         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 192         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 193         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 194         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 195         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 196         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 197         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 198         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 199
 200         fix0             = 0.0;
 201         fiy0             = 0.0;
 202         fiz0             = 0.0;
 203         fix1             = 0.0;
 204         fiy1             = 0.0;
 205         fiz1             = 0.0;
 206         fix2             = 0.0;
 207         fiy2             = 0.0;
 208         fiz2             = 0.0;
 209         fix3             = 0.0;
 210         fiy3             = 0.0;
 211         fiz3             = 0.0;
 212
 213         /* Reset potential sums */
 214         velecsum         = 0.0;
 215         vvdwsum          = 0.0;
 216
 217         /* Start inner kernel loop */
 218         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 219         {
 220             /* Get j neighbor index, and coordinate index */
 221             jnr              = jjnr[jidx];
 222             j_coord_offset   = DIM*jnr;
 223
 224             /* load j atom coordinates */
 225             jx0              = x[j_coord_offset+DIM*0+XX];
 226             jy0              = x[j_coord_offset+DIM*0+YY];
 227             jz0              = x[j_coord_offset+DIM*0+ZZ];
 228             jx1              = x[j_coord_offset+DIM*1+XX];
 229             jy1              = x[j_coord_offset+DIM*1+YY];
 230             jz1              = x[j_coord_offset+DIM*1+ZZ];
 231             jx2              = x[j_coord_offset+DIM*2+XX];
 232             jy2              = x[j_coord_offset+DIM*2+YY];
 233             jz2              = x[j_coord_offset+DIM*2+ZZ];
 234             jx3              = x[j_coord_offset+DIM*3+XX];
 235             jy3              = x[j_coord_offset+DIM*3+YY];
 236             jz3              = x[j_coord_offset+DIM*3+ZZ];
 237
 238             /* Calculate displacement vector */
 239             dx00             = ix0 - jx0;
 240             dy00             = iy0 - jy0;
 241             dz00             = iz0 - jz0;
 242             dx11             = ix1 - jx1;
 243             dy11             = iy1 - jy1;
 244             dz11             = iz1 - jz1;
 245             dx12             = ix1 - jx2;
 246             dy12             = iy1 - jy2;
 247             dz12             = iz1 - jz2;
 248             dx13             = ix1 - jx3;
 249             dy13             = iy1 - jy3;
 250             dz13             = iz1 - jz3;
 251             dx21             = ix2 - jx1;
 252             dy21             = iy2 - jy1;
 253             dz21             = iz2 - jz1;
 254             dx22             = ix2 - jx2;
 255             dy22             = iy2 - jy2;
 256             dz22             = iz2 - jz2;
 257             dx23             = ix2 - jx3;
 258             dy23             = iy2 - jy3;
 259             dz23             = iz2 - jz3;
 260             dx31             = ix3 - jx1;
 261             dy31             = iy3 - jy1;
 262             dz31             = iz3 - jz1;
 263             dx32             = ix3 - jx2;
 264             dy32             = iy3 - jy2;
 265             dz32             = iz3 - jz2;
 266             dx33             = ix3 - jx3;
 267             dy33             = iy3 - jy3;
 268             dz33             = iz3 - jz3;
 269
 270             /* Calculate squared distance and things based on it */
 271             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 272             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 273             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 274             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 275             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 276             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 277             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 278             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 279             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 280             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 281
 282             rinv00           = gmx_invsqrt(rsq00);
 283             rinv11           = gmx_invsqrt(rsq11);
 284             rinv12           = gmx_invsqrt(rsq12);
 285             rinv13           = gmx_invsqrt(rsq13);
 286             rinv21           = gmx_invsqrt(rsq21);
 287             rinv22           = gmx_invsqrt(rsq22);
 288             rinv23           = gmx_invsqrt(rsq23);
 289             rinv31           = gmx_invsqrt(rsq31);
 290             rinv32           = gmx_invsqrt(rsq32);
 291             rinv33           = gmx_invsqrt(rsq33);
 292
 293             rinvsq00         = rinv00*rinv00;
 294             rinvsq11         = rinv11*rinv11;
 295             rinvsq12         = rinv12*rinv12;
 296             rinvsq13         = rinv13*rinv13;
 297             rinvsq21         = rinv21*rinv21;
 298             rinvsq22         = rinv22*rinv22;
 299             rinvsq23         = rinv23*rinv23;
 300             rinvsq31         = rinv31*rinv31;
 301             rinvsq32         = rinv32*rinv32;
 302             rinvsq33         = rinv33*rinv33;
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             if (rsq00<rcutoff2)
 309             {
 310
 311             r00              = rsq00*rinv00;
 312
 313             /* LENNARD-JONES DISPERSION/REPULSION */
 314
 315             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 316             vvdw6            = c6_00*rinvsix;
 317             vvdw12           = c12_00*rinvsix*rinvsix;
 318             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 319             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 320
 321             d                = r00-rswitch;
 322             d                = (d>0.0) ? d : 0.0;
 323             d2               = d*d;
 324             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 325
 326             dsw              = d2*(swF2+d*(swF3+d*swF4));
 327
 328             /* Evaluate switch function */
 329             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 330             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 331             vvdw            *= sw;
 332
 333             /* Update potential sums from outer loop */
 334             vvdwsum         += vvdw;
 335
 336             fscal            = fvdw;
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = fscal*dx00;
 340             ty               = fscal*dy00;
 341             tz               = fscal*dz00;
 342
 343             /* Update vectorial force */
 344             fix0            += tx;
 345             fiy0            += ty;
 346             fiz0            += tz;
 347             f[j_coord_offset+DIM*0+XX] -= tx;
 348             f[j_coord_offset+DIM*0+YY] -= ty;
 349             f[j_coord_offset+DIM*0+ZZ] -= tz;
 350
 351             }
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             if (rsq11<rcutoff2)
 358             {
 359
 360             r11              = rsq11*rinv11;
 361
 362             /* EWALD ELECTROSTATICS */
 363
 364             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 365             ewrt             = r11*ewtabscale;
 366             ewitab           = ewrt;
 367             eweps            = ewrt-ewitab;
 368             ewitab           = 4*ewitab;
 369             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 370             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 371             felec            = qq11*rinv11*(rinvsq11-felec);
 372
 373             d                = r11-rswitch;
 374             d                = (d>0.0) ? d : 0.0;
 375             d2               = d*d;
 376             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 377
 378             dsw              = d2*(swF2+d*(swF3+d*swF4));
 379
 380             /* Evaluate switch function */
 381             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 382             felec            = felec*sw - rinv11*velec*dsw;
 383             velec           *= sw;
 384
 385             /* Update potential sums from outer loop */
 386             velecsum        += velec;
 387
 388             fscal            = felec;
 389
 390             /* Calculate temporary vectorial force */
 391             tx               = fscal*dx11;
 392             ty               = fscal*dy11;
 393             tz               = fscal*dz11;
 394
 395             /* Update vectorial force */
 396             fix1            += tx;
 397             fiy1            += ty;
 398             fiz1            += tz;
 399             f[j_coord_offset+DIM*1+XX] -= tx;
 400             f[j_coord_offset+DIM*1+YY] -= ty;
 401             f[j_coord_offset+DIM*1+ZZ] -= tz;
 402
 403             }
 404
 405             /**************************
 406              * CALCULATE INTERACTIONS *
 407              **************************/
 408
 409             if (rsq12<rcutoff2)
 410             {
 411
 412             r12              = rsq12*rinv12;
 413
 414             /* EWALD ELECTROSTATICS */
 415
 416             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 417             ewrt             = r12*ewtabscale;
 418             ewitab           = ewrt;
 419             eweps            = ewrt-ewitab;
 420             ewitab           = 4*ewitab;
 421             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 422             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 423             felec            = qq12*rinv12*(rinvsq12-felec);
 424
 425             d                = r12-rswitch;
 426             d                = (d>0.0) ? d : 0.0;
 427             d2               = d*d;
 428             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 429
 430             dsw              = d2*(swF2+d*(swF3+d*swF4));
 431
 432             /* Evaluate switch function */
 433             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 434             felec            = felec*sw - rinv12*velec*dsw;
 435             velec           *= sw;
 436
 437             /* Update potential sums from outer loop */
 438             velecsum        += velec;
 439
 440             fscal            = felec;
 441
 442             /* Calculate temporary vectorial force */
 443             tx               = fscal*dx12;
 444             ty               = fscal*dy12;
 445             tz               = fscal*dz12;
 446
 447             /* Update vectorial force */
 448             fix1            += tx;
 449             fiy1            += ty;
 450             fiz1            += tz;
 451             f[j_coord_offset+DIM*2+XX] -= tx;
 452             f[j_coord_offset+DIM*2+YY] -= ty;
 453             f[j_coord_offset+DIM*2+ZZ] -= tz;
 454
 455             }
 456
 457             /**************************
 458              * CALCULATE INTERACTIONS *
 459              **************************/
 460
 461             if (rsq13<rcutoff2)
 462             {
 463
 464             r13              = rsq13*rinv13;
 465
 466             /* EWALD ELECTROSTATICS */
 467
 468             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 469             ewrt             = r13*ewtabscale;
 470             ewitab           = ewrt;
 471             eweps            = ewrt-ewitab;
 472             ewitab           = 4*ewitab;
 473             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 474             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 475             felec            = qq13*rinv13*(rinvsq13-felec);
 476
 477             d                = r13-rswitch;
 478             d                = (d>0.0) ? d : 0.0;
 479             d2               = d*d;
 480             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 481
 482             dsw              = d2*(swF2+d*(swF3+d*swF4));
 483
 484             /* Evaluate switch function */
 485             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 486             felec            = felec*sw - rinv13*velec*dsw;
 487             velec           *= sw;
 488
 489             /* Update potential sums from outer loop */
 490             velecsum        += velec;
 491
 492             fscal            = felec;
 493
 494             /* Calculate temporary vectorial force */
 495             tx               = fscal*dx13;
 496             ty               = fscal*dy13;
 497             tz               = fscal*dz13;
 498
 499             /* Update vectorial force */
 500             fix1            += tx;
 501             fiy1            += ty;
 502             fiz1            += tz;
 503             f[j_coord_offset+DIM*3+XX] -= tx;
 504             f[j_coord_offset+DIM*3+YY] -= ty;
 505             f[j_coord_offset+DIM*3+ZZ] -= tz;
 506
 507             }
 508
 509             /**************************
 510              * CALCULATE INTERACTIONS *
 511              **************************/
 512
 513             if (rsq21<rcutoff2)
 514             {
 515
 516             r21              = rsq21*rinv21;
 517
 518             /* EWALD ELECTROSTATICS */
 519
 520             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 521             ewrt             = r21*ewtabscale;
 522             ewitab           = ewrt;
 523             eweps            = ewrt-ewitab;
 524             ewitab           = 4*ewitab;
 525             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 526             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 527             felec            = qq21*rinv21*(rinvsq21-felec);
 528
 529             d                = r21-rswitch;
 530             d                = (d>0.0) ? d : 0.0;
 531             d2               = d*d;
 532             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 533
 534             dsw              = d2*(swF2+d*(swF3+d*swF4));
 535
 536             /* Evaluate switch function */
 537             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 538             felec            = felec*sw - rinv21*velec*dsw;
 539             velec           *= sw;
 540
 541             /* Update potential sums from outer loop */
 542             velecsum        += velec;
 543
 544             fscal            = felec;
 545
 546             /* Calculate temporary vectorial force */
 547             tx               = fscal*dx21;
 548             ty               = fscal*dy21;
 549             tz               = fscal*dz21;
 550
 551             /* Update vectorial force */
 552             fix2            += tx;
 553             fiy2            += ty;
 554             fiz2            += tz;
 555             f[j_coord_offset+DIM*1+XX] -= tx;
 556             f[j_coord_offset+DIM*1+YY] -= ty;
 557             f[j_coord_offset+DIM*1+ZZ] -= tz;
 558
 559             }
 560
 561             /**************************
 562              * CALCULATE INTERACTIONS *
 563              **************************/
 564
 565             if (rsq22<rcutoff2)
 566             {
 567
 568             r22              = rsq22*rinv22;
 569
 570             /* EWALD ELECTROSTATICS */
 571
 572             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 573             ewrt             = r22*ewtabscale;
 574             ewitab           = ewrt;
 575             eweps            = ewrt-ewitab;
 576             ewitab           = 4*ewitab;
 577             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 578             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 579             felec            = qq22*rinv22*(rinvsq22-felec);
 580
 581             d                = r22-rswitch;
 582             d                = (d>0.0) ? d : 0.0;
 583             d2               = d*d;
 584             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 585
 586             dsw              = d2*(swF2+d*(swF3+d*swF4));
 587
 588             /* Evaluate switch function */
 589             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 590             felec            = felec*sw - rinv22*velec*dsw;
 591             velec           *= sw;
 592
 593             /* Update potential sums from outer loop */
 594             velecsum        += velec;
 595
 596             fscal            = felec;
 597
 598             /* Calculate temporary vectorial force */
 599             tx               = fscal*dx22;
 600             ty               = fscal*dy22;
 601             tz               = fscal*dz22;
 602
 603             /* Update vectorial force */
 604             fix2            += tx;
 605             fiy2            += ty;
 606             fiz2            += tz;
 607             f[j_coord_offset+DIM*2+XX] -= tx;
 608             f[j_coord_offset+DIM*2+YY] -= ty;
 609             f[j_coord_offset+DIM*2+ZZ] -= tz;
 610
 611             }
 612
 613             /**************************
 614              * CALCULATE INTERACTIONS *
 615              **************************/
 616
 617             if (rsq23<rcutoff2)
 618             {
 619
 620             r23              = rsq23*rinv23;
 621
 622             /* EWALD ELECTROSTATICS */
 623
 624             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 625             ewrt             = r23*ewtabscale;
 626             ewitab           = ewrt;
 627             eweps            = ewrt-ewitab;
 628             ewitab           = 4*ewitab;
 629             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 630             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 631             felec            = qq23*rinv23*(rinvsq23-felec);
 632
 633             d                = r23-rswitch;
 634             d                = (d>0.0) ? d : 0.0;
 635             d2               = d*d;
 636             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 637
 638             dsw              = d2*(swF2+d*(swF3+d*swF4));
 639
 640             /* Evaluate switch function */
 641             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 642             felec            = felec*sw - rinv23*velec*dsw;
 643             velec           *= sw;
 644
 645             /* Update potential sums from outer loop */
 646             velecsum        += velec;
 647
 648             fscal            = felec;
 649
 650             /* Calculate temporary vectorial force */
 651             tx               = fscal*dx23;
 652             ty               = fscal*dy23;
 653             tz               = fscal*dz23;
 654
 655             /* Update vectorial force */
 656             fix2            += tx;
 657             fiy2            += ty;
 658             fiz2            += tz;
 659             f[j_coord_offset+DIM*3+XX] -= tx;
 660             f[j_coord_offset+DIM*3+YY] -= ty;
 661             f[j_coord_offset+DIM*3+ZZ] -= tz;
 662
 663             }
 664
 665             /**************************
 666              * CALCULATE INTERACTIONS *
 667              **************************/
 668
 669             if (rsq31<rcutoff2)
 670             {
 671
 672             r31              = rsq31*rinv31;
 673
 674             /* EWALD ELECTROSTATICS */
 675
 676             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 677             ewrt             = r31*ewtabscale;
 678             ewitab           = ewrt;
 679             eweps            = ewrt-ewitab;
 680             ewitab           = 4*ewitab;
 681             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 682             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 683             felec            = qq31*rinv31*(rinvsq31-felec);
 684
 685             d                = r31-rswitch;
 686             d                = (d>0.0) ? d : 0.0;
 687             d2               = d*d;
 688             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 689
 690             dsw              = d2*(swF2+d*(swF3+d*swF4));
 691
 692             /* Evaluate switch function */
 693             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 694             felec            = felec*sw - rinv31*velec*dsw;
 695             velec           *= sw;
 696
 697             /* Update potential sums from outer loop */
 698             velecsum        += velec;
 699
 700             fscal            = felec;
 701
 702             /* Calculate temporary vectorial force */
 703             tx               = fscal*dx31;
 704             ty               = fscal*dy31;
 705             tz               = fscal*dz31;
 706
 707             /* Update vectorial force */
 708             fix3            += tx;
 709             fiy3            += ty;
 710             fiz3            += tz;
 711             f[j_coord_offset+DIM*1+XX] -= tx;
 712             f[j_coord_offset+DIM*1+YY] -= ty;
 713             f[j_coord_offset+DIM*1+ZZ] -= tz;
 714
 715             }
 716
 717             /**************************
 718              * CALCULATE INTERACTIONS *
 719              **************************/
 720
 721             if (rsq32<rcutoff2)
 722             {
 723
 724             r32              = rsq32*rinv32;
 725
 726             /* EWALD ELECTROSTATICS */
 727
 728             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 729             ewrt             = r32*ewtabscale;
 730             ewitab           = ewrt;
 731             eweps            = ewrt-ewitab;
 732             ewitab           = 4*ewitab;
 733             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 734             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 735             felec            = qq32*rinv32*(rinvsq32-felec);
 736
 737             d                = r32-rswitch;
 738             d                = (d>0.0) ? d : 0.0;
 739             d2               = d*d;
 740             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 741
 742             dsw              = d2*(swF2+d*(swF3+d*swF4));
 743
 744             /* Evaluate switch function */
 745             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 746             felec            = felec*sw - rinv32*velec*dsw;
 747             velec           *= sw;
 748
 749             /* Update potential sums from outer loop */
 750             velecsum        += velec;
 751
 752             fscal            = felec;
 753
 754             /* Calculate temporary vectorial force */
 755             tx               = fscal*dx32;
 756             ty               = fscal*dy32;
 757             tz               = fscal*dz32;
 758
 759             /* Update vectorial force */
 760             fix3            += tx;
 761             fiy3            += ty;
 762             fiz3            += tz;
 763             f[j_coord_offset+DIM*2+XX] -= tx;
 764             f[j_coord_offset+DIM*2+YY] -= ty;
 765             f[j_coord_offset+DIM*2+ZZ] -= tz;
 766
 767             }
 768
 769             /**************************
 770              * CALCULATE INTERACTIONS *
 771              **************************/
 772
 773             if (rsq33<rcutoff2)
 774             {
 775
 776             r33              = rsq33*rinv33;
 777
 778             /* EWALD ELECTROSTATICS */
 779
 780             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 781             ewrt             = r33*ewtabscale;
 782             ewitab           = ewrt;
 783             eweps            = ewrt-ewitab;
 784             ewitab           = 4*ewitab;
 785             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 786             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 787             felec            = qq33*rinv33*(rinvsq33-felec);
 788
 789             d                = r33-rswitch;
 790             d                = (d>0.0) ? d : 0.0;
 791             d2               = d*d;
 792             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 793
 794             dsw              = d2*(swF2+d*(swF3+d*swF4));
 795
 796             /* Evaluate switch function */
 797             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 798             felec            = felec*sw - rinv33*velec*dsw;
 799             velec           *= sw;
 800
 801             /* Update potential sums from outer loop */
 802             velecsum        += velec;
 803
 804             fscal            = felec;
 805
 806             /* Calculate temporary vectorial force */
 807             tx               = fscal*dx33;
 808             ty               = fscal*dy33;
 809             tz               = fscal*dz33;
 810
 811             /* Update vectorial force */
 812             fix3            += tx;
 813             fiy3            += ty;
 814             fiz3            += tz;
 815             f[j_coord_offset+DIM*3+XX] -= tx;
 816             f[j_coord_offset+DIM*3+YY] -= ty;
 817             f[j_coord_offset+DIM*3+ZZ] -= tz;
 818
 819             }
 820
 821             /* Inner loop uses 575 flops */
 822         }
 823         /* End of innermost loop */
 824
 825         tx = ty = tz = 0;
 826         f[i_coord_offset+DIM*0+XX] += fix0;
 827         f[i_coord_offset+DIM*0+YY] += fiy0;
 828         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 829         tx                         += fix0;
 830         ty                         += fiy0;
 831         tz                         += fiz0;
 832         f[i_coord_offset+DIM*1+XX] += fix1;
 833         f[i_coord_offset+DIM*1+YY] += fiy1;
 834         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 835         tx                         += fix1;
 836         ty                         += fiy1;
 837         tz                         += fiz1;
 838         f[i_coord_offset+DIM*2+XX] += fix2;
 839         f[i_coord_offset+DIM*2+YY] += fiy2;
 840         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 841         tx                         += fix2;
 842         ty                         += fiy2;
 843         tz                         += fiz2;
 844         f[i_coord_offset+DIM*3+XX] += fix3;
 845         f[i_coord_offset+DIM*3+YY] += fiy3;
 846         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 847         tx                         += fix3;
 848         ty                         += fiy3;
 849         tz                         += fiz3;
 850         fshift[i_shift_offset+XX]  += tx;
 851         fshift[i_shift_offset+YY]  += ty;
 852         fshift[i_shift_offset+ZZ]  += tz;
 853
 854         ggid                        = gid[iidx];
 855         /* Update potential energies */
 856         kernel_data->energygrp_elec[ggid] += velecsum;
 857         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 858
 859         /* Increment number of inner iterations */
 860         inneriter                  += j_index_end - j_index_start;
 861
 862         /* Outer loop uses 41 flops */
 863     }
 864
 865     /* Increment number of outer iterations */
 866     outeriter        += nri;
 867
 868     /* Update outer/inner flops */
 869
 870     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*575);
 871 }
 872 /*
 873  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_c
 874  * Electrostatics interaction: Ewald
 875  * VdW interaction:            LennardJones
 876  * Geometry:                   Water4-Water4
 877  * Calculate force/pot:        Force
 878  */
 879 void
 880 nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_c
 881                     (t_nblist                    * gmx_restrict       nlist,
 882                      rvec                        * gmx_restrict          xx,
 883                      rvec                        * gmx_restrict          ff,
 884                      t_forcerec                  * gmx_restrict          fr,
 885                      t_mdatoms                   * gmx_restrict     mdatoms,
 886                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 887                      t_nrnb                      * gmx_restrict        nrnb)
 888 {
 889     int              i_shift_offset,i_coord_offset,j_coord_offset;
 890     int              j_index_start,j_index_end;
 891     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 892     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 893     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 894     real             *shiftvec,*fshift,*x,*f;
 895     int              vdwioffset0;
 896     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 897     int              vdwioffset1;
 898     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 899     int              vdwioffset2;
 900     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 901     int              vdwioffset3;
 902     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 903     int              vdwjidx0;
 904     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 905     int              vdwjidx1;
 906     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 907     int              vdwjidx2;
 908     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 909     int              vdwjidx3;
 910     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 911     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 912     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 913     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 914     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 915     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 916     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 917     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 918     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 919     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 920     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 921     real             velec,felec,velecsum,facel,crf,krf,krf2;
 922     real             *charge;
 923     int              nvdwtype;
 924     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 925     int              *vdwtype;
 926     real             *vdwparam;
 927     int              ewitab;
 928     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 929     real             *ewtab;
 930     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 931
 932     x                = xx[0];
 933     f                = ff[0];
 934
 935     nri              = nlist->nri;
 936     iinr             = nlist->iinr;
 937     jindex           = nlist->jindex;
 938     jjnr             = nlist->jjnr;
 939     shiftidx         = nlist->shift;
 940     gid              = nlist->gid;
 941     shiftvec         = fr->shift_vec[0];
 942     fshift           = fr->fshift[0];
 943     facel            = fr->epsfac;
 944     charge           = mdatoms->chargeA;
 945     nvdwtype         = fr->ntype;
 946     vdwparam         = fr->nbfp;
 947     vdwtype          = mdatoms->typeA;
 948
 949     sh_ewald         = fr->ic->sh_ewald;
 950     ewtab            = fr->ic->tabq_coul_FDV0;
 951     ewtabscale       = fr->ic->tabq_scale;
 952     ewtabhalfspace   = 0.5/ewtabscale;
 953
 954     /* Setup water-specific parameters */
 955     inr              = nlist->iinr[0];
 956     iq1              = facel*charge[inr+1];
 957     iq2              = facel*charge[inr+2];
 958     iq3              = facel*charge[inr+3];
 959     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 960
 961     jq1              = charge[inr+1];
 962     jq2              = charge[inr+2];
 963     jq3              = charge[inr+3];
 964     vdwjidx0         = 2*vdwtype[inr+0];
 965     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 966     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 967     qq11             = iq1*jq1;
 968     qq12             = iq1*jq2;
 969     qq13             = iq1*jq3;
 970     qq21             = iq2*jq1;
 971     qq22             = iq2*jq2;
 972     qq23             = iq2*jq3;
 973     qq31             = iq3*jq1;
 974     qq32             = iq3*jq2;
 975     qq33             = iq3*jq3;
 976
 977     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 978     rcutoff          = fr->rcoulomb;
 979     rcutoff2         = rcutoff*rcutoff;
 980
 981     rswitch          = fr->rcoulomb_switch;
 982     /* Setup switch parameters */
 983     d                = rcutoff-rswitch;
 984     swV3             = -10.0/(d*d*d);
 985     swV4             =  15.0/(d*d*d*d);
 986     swV5             =  -6.0/(d*d*d*d*d);
 987     swF2             = -30.0/(d*d*d);
 988     swF3             =  60.0/(d*d*d*d);
 989     swF4             = -30.0/(d*d*d*d*d);
 990
 991     outeriter        = 0;
 992     inneriter        = 0;
 993
 994     /* Start outer loop over neighborlists */
 995     for(iidx=0; iidx<nri; iidx++)
 996     {
 997         /* Load shift vector for this list */
 998         i_shift_offset   = DIM*shiftidx[iidx];
 999         shX              = shiftvec[i_shift_offset+XX];
1000         shY              = shiftvec[i_shift_offset+YY];
1001         shZ              = shiftvec[i_shift_offset+ZZ];
1002
1003         /* Load limits for loop over neighbors */
1004         j_index_start    = jindex[iidx];
1005         j_index_end      = jindex[iidx+1];
1006
1007         /* Get outer coordinate index */
1008         inr              = iinr[iidx];
1009         i_coord_offset   = DIM*inr;
1010
1011         /* Load i particle coords and add shift vector */
1012         ix0              = shX + x[i_coord_offset+DIM*0+XX];
1013         iy0              = shY + x[i_coord_offset+DIM*0+YY];
1014         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
1015         ix1              = shX + x[i_coord_offset+DIM*1+XX];
1016         iy1              = shY + x[i_coord_offset+DIM*1+YY];
1017         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
1018         ix2              = shX + x[i_coord_offset+DIM*2+XX];
1019         iy2              = shY + x[i_coord_offset+DIM*2+YY];
1020         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
1021         ix3              = shX + x[i_coord_offset+DIM*3+XX];
1022         iy3              = shY + x[i_coord_offset+DIM*3+YY];
1023         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
1024
1025         fix0             = 0.0;
1026         fiy0             = 0.0;
1027         fiz0             = 0.0;
1028         fix1             = 0.0;
1029         fiy1             = 0.0;
1030         fiz1             = 0.0;
1031         fix2             = 0.0;
1032         fiy2             = 0.0;
1033         fiz2             = 0.0;
1034         fix3             = 0.0;
1035         fiy3             = 0.0;
1036         fiz3             = 0.0;
1037
1038         /* Start inner kernel loop */
1039         for(jidx=j_index_start; jidx<j_index_end; jidx++)
1040         {
1041             /* Get j neighbor index, and coordinate index */
1042             jnr              = jjnr[jidx];
1043             j_coord_offset   = DIM*jnr;
1044
1045             /* load j atom coordinates */
1046             jx0              = x[j_coord_offset+DIM*0+XX];
1047             jy0              = x[j_coord_offset+DIM*0+YY];
1048             jz0              = x[j_coord_offset+DIM*0+ZZ];
1049             jx1              = x[j_coord_offset+DIM*1+XX];
1050             jy1              = x[j_coord_offset+DIM*1+YY];
1051             jz1              = x[j_coord_offset+DIM*1+ZZ];
1052             jx2              = x[j_coord_offset+DIM*2+XX];
1053             jy2              = x[j_coord_offset+DIM*2+YY];
1054             jz2              = x[j_coord_offset+DIM*2+ZZ];
1055             jx3              = x[j_coord_offset+DIM*3+XX];
1056             jy3              = x[j_coord_offset+DIM*3+YY];
1057             jz3              = x[j_coord_offset+DIM*3+ZZ];
1058
1059             /* Calculate displacement vector */
1060             dx00             = ix0 - jx0;
1061             dy00             = iy0 - jy0;
1062             dz00             = iz0 - jz0;
1063             dx11             = ix1 - jx1;
1064             dy11             = iy1 - jy1;
1065             dz11             = iz1 - jz1;
1066             dx12             = ix1 - jx2;
1067             dy12             = iy1 - jy2;
1068             dz12             = iz1 - jz2;
1069             dx13             = ix1 - jx3;
1070             dy13             = iy1 - jy3;
1071             dz13             = iz1 - jz3;
1072             dx21             = ix2 - jx1;
1073             dy21             = iy2 - jy1;
1074             dz21             = iz2 - jz1;
1075             dx22             = ix2 - jx2;
1076             dy22             = iy2 - jy2;
1077             dz22             = iz2 - jz2;
1078             dx23             = ix2 - jx3;
1079             dy23             = iy2 - jy3;
1080             dz23             = iz2 - jz3;
1081             dx31             = ix3 - jx1;
1082             dy31             = iy3 - jy1;
1083             dz31             = iz3 - jz1;
1084             dx32             = ix3 - jx2;
1085             dy32             = iy3 - jy2;
1086             dz32             = iz3 - jz2;
1087             dx33             = ix3 - jx3;
1088             dy33             = iy3 - jy3;
1089             dz33             = iz3 - jz3;
1090
1091             /* Calculate squared distance and things based on it */
1092             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
1093             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
1094             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
1095             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
1096             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
1097             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
1098             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
1099             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
1100             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
1101             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
1102
1103             rinv00           = gmx_invsqrt(rsq00);
1104             rinv11           = gmx_invsqrt(rsq11);
1105             rinv12           = gmx_invsqrt(rsq12);
1106             rinv13           = gmx_invsqrt(rsq13);
1107             rinv21           = gmx_invsqrt(rsq21);
1108             rinv22           = gmx_invsqrt(rsq22);
1109             rinv23           = gmx_invsqrt(rsq23);
1110             rinv31           = gmx_invsqrt(rsq31);
1111             rinv32           = gmx_invsqrt(rsq32);
1112             rinv33           = gmx_invsqrt(rsq33);
1113
1114             rinvsq00         = rinv00*rinv00;
1115             rinvsq11         = rinv11*rinv11;
1116             rinvsq12         = rinv12*rinv12;
1117             rinvsq13         = rinv13*rinv13;
1118             rinvsq21         = rinv21*rinv21;
1119             rinvsq22         = rinv22*rinv22;
1120             rinvsq23         = rinv23*rinv23;
1121             rinvsq31         = rinv31*rinv31;
1122             rinvsq32         = rinv32*rinv32;
1123             rinvsq33         = rinv33*rinv33;
1124
1125             /**************************
1126              * CALCULATE INTERACTIONS *
1127              **************************/
1128
1129             if (rsq00<rcutoff2)
1130             {
1131
1132             r00              = rsq00*rinv00;
1133
1134             /* LENNARD-JONES DISPERSION/REPULSION */
1135
1136             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
1137             vvdw6            = c6_00*rinvsix;
1138             vvdw12           = c12_00*rinvsix*rinvsix;
1139             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
1140             fvdw             = (vvdw12-vvdw6)*rinvsq00;
1141
1142             d                = r00-rswitch;
1143             d                = (d>0.0) ? d : 0.0;
1144             d2               = d*d;
1145             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1146
1147             dsw              = d2*(swF2+d*(swF3+d*swF4));
1148
1149             /* Evaluate switch function */
1150             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1151             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
1152
1153             fscal            = fvdw;
1154
1155             /* Calculate temporary vectorial force */
1156             tx               = fscal*dx00;
1157             ty               = fscal*dy00;
1158             tz               = fscal*dz00;
1159
1160             /* Update vectorial force */
1161             fix0            += tx;
1162             fiy0            += ty;
1163             fiz0            += tz;
1164             f[j_coord_offset+DIM*0+XX] -= tx;
1165             f[j_coord_offset+DIM*0+YY] -= ty;
1166             f[j_coord_offset+DIM*0+ZZ] -= tz;
1167
1168             }
1169
1170             /**************************
1171              * CALCULATE INTERACTIONS *
1172              **************************/
1173
1174             if (rsq11<rcutoff2)
1175             {
1176
1177             r11              = rsq11*rinv11;
1178
1179             /* EWALD ELECTROSTATICS */
1180
1181             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1182             ewrt             = r11*ewtabscale;
1183             ewitab           = ewrt;
1184             eweps            = ewrt-ewitab;
1185             ewitab           = 4*ewitab;
1186             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1187             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1188             felec            = qq11*rinv11*(rinvsq11-felec);
1189
1190             d                = r11-rswitch;
1191             d                = (d>0.0) ? d : 0.0;
1192             d2               = d*d;
1193             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1194
1195             dsw              = d2*(swF2+d*(swF3+d*swF4));
1196
1197             /* Evaluate switch function */
1198             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1199             felec            = felec*sw - rinv11*velec*dsw;
1200
1201             fscal            = felec;
1202
1203             /* Calculate temporary vectorial force */
1204             tx               = fscal*dx11;
1205             ty               = fscal*dy11;
1206             tz               = fscal*dz11;
1207
1208             /* Update vectorial force */
1209             fix1            += tx;
1210             fiy1            += ty;
1211             fiz1            += tz;
1212             f[j_coord_offset+DIM*1+XX] -= tx;
1213             f[j_coord_offset+DIM*1+YY] -= ty;
1214             f[j_coord_offset+DIM*1+ZZ] -= tz;
1215
1216             }
1217
1218             /**************************
1219              * CALCULATE INTERACTIONS *
1220              **************************/
1221
1222             if (rsq12<rcutoff2)
1223             {
1224
1225             r12              = rsq12*rinv12;
1226
1227             /* EWALD ELECTROSTATICS */
1228
1229             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1230             ewrt             = r12*ewtabscale;
1231             ewitab           = ewrt;
1232             eweps            = ewrt-ewitab;
1233             ewitab           = 4*ewitab;
1234             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1235             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1236             felec            = qq12*rinv12*(rinvsq12-felec);
1237
1238             d                = r12-rswitch;
1239             d                = (d>0.0) ? d : 0.0;
1240             d2               = d*d;
1241             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1242
1243             dsw              = d2*(swF2+d*(swF3+d*swF4));
1244
1245             /* Evaluate switch function */
1246             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1247             felec            = felec*sw - rinv12*velec*dsw;
1248
1249             fscal            = felec;
1250
1251             /* Calculate temporary vectorial force */
1252             tx               = fscal*dx12;
1253             ty               = fscal*dy12;
1254             tz               = fscal*dz12;
1255
1256             /* Update vectorial force */
1257             fix1            += tx;
1258             fiy1            += ty;
1259             fiz1            += tz;
1260             f[j_coord_offset+DIM*2+XX] -= tx;
1261             f[j_coord_offset+DIM*2+YY] -= ty;
1262             f[j_coord_offset+DIM*2+ZZ] -= tz;
1263
1264             }
1265
1266             /**************************
1267              * CALCULATE INTERACTIONS *
1268              **************************/
1269
1270             if (rsq13<rcutoff2)
1271             {
1272
1273             r13              = rsq13*rinv13;
1274
1275             /* EWALD ELECTROSTATICS */
1276
1277             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1278             ewrt             = r13*ewtabscale;
1279             ewitab           = ewrt;
1280             eweps            = ewrt-ewitab;
1281             ewitab           = 4*ewitab;
1282             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1283             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1284             felec            = qq13*rinv13*(rinvsq13-felec);
1285
1286             d                = r13-rswitch;
1287             d                = (d>0.0) ? d : 0.0;
1288             d2               = d*d;
1289             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1290
1291             dsw              = d2*(swF2+d*(swF3+d*swF4));
1292
1293             /* Evaluate switch function */
1294             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1295             felec            = felec*sw - rinv13*velec*dsw;
1296
1297             fscal            = felec;
1298
1299             /* Calculate temporary vectorial force */
1300             tx               = fscal*dx13;
1301             ty               = fscal*dy13;
1302             tz               = fscal*dz13;
1303
1304             /* Update vectorial force */
1305             fix1            += tx;
1306             fiy1            += ty;
1307             fiz1            += tz;
1308             f[j_coord_offset+DIM*3+XX] -= tx;
1309             f[j_coord_offset+DIM*3+YY] -= ty;
1310             f[j_coord_offset+DIM*3+ZZ] -= tz;
1311
1312             }
1313
1314             /**************************
1315              * CALCULATE INTERACTIONS *
1316              **************************/
1317
1318             if (rsq21<rcutoff2)
1319             {
1320
1321             r21              = rsq21*rinv21;
1322
1323             /* EWALD ELECTROSTATICS */
1324
1325             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1326             ewrt             = r21*ewtabscale;
1327             ewitab           = ewrt;
1328             eweps            = ewrt-ewitab;
1329             ewitab           = 4*ewitab;
1330             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1331             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1332             felec            = qq21*rinv21*(rinvsq21-felec);
1333
1334             d                = r21-rswitch;
1335             d                = (d>0.0) ? d : 0.0;
1336             d2               = d*d;
1337             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1338
1339             dsw              = d2*(swF2+d*(swF3+d*swF4));
1340
1341             /* Evaluate switch function */
1342             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1343             felec            = felec*sw - rinv21*velec*dsw;
1344
1345             fscal            = felec;
1346
1347             /* Calculate temporary vectorial force */
1348             tx               = fscal*dx21;
1349             ty               = fscal*dy21;
1350             tz               = fscal*dz21;
1351
1352             /* Update vectorial force */
1353             fix2            += tx;
1354             fiy2            += ty;
1355             fiz2            += tz;
1356             f[j_coord_offset+DIM*1+XX] -= tx;
1357             f[j_coord_offset+DIM*1+YY] -= ty;
1358             f[j_coord_offset+DIM*1+ZZ] -= tz;
1359
1360             }
1361
1362             /**************************
1363              * CALCULATE INTERACTIONS *
1364              **************************/
1365
1366             if (rsq22<rcutoff2)
1367             {
1368
1369             r22              = rsq22*rinv22;
1370
1371             /* EWALD ELECTROSTATICS */
1372
1373             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1374             ewrt             = r22*ewtabscale;
1375             ewitab           = ewrt;
1376             eweps            = ewrt-ewitab;
1377             ewitab           = 4*ewitab;
1378             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1379             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1380             felec            = qq22*rinv22*(rinvsq22-felec);
1381
1382             d                = r22-rswitch;
1383             d                = (d>0.0) ? d : 0.0;
1384             d2               = d*d;
1385             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1386
1387             dsw              = d2*(swF2+d*(swF3+d*swF4));
1388
1389             /* Evaluate switch function */
1390             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1391             felec            = felec*sw - rinv22*velec*dsw;
1392
1393             fscal            = felec;
1394
1395             /* Calculate temporary vectorial force */
1396             tx               = fscal*dx22;
1397             ty               = fscal*dy22;
1398             tz               = fscal*dz22;
1399
1400             /* Update vectorial force */
1401             fix2            += tx;
1402             fiy2            += ty;
1403             fiz2            += tz;
1404             f[j_coord_offset+DIM*2+XX] -= tx;
1405             f[j_coord_offset+DIM*2+YY] -= ty;
1406             f[j_coord_offset+DIM*2+ZZ] -= tz;
1407
1408             }
1409
1410             /**************************
1411              * CALCULATE INTERACTIONS *
1412              **************************/
1413
1414             if (rsq23<rcutoff2)
1415             {
1416
1417             r23              = rsq23*rinv23;
1418
1419             /* EWALD ELECTROSTATICS */
1420
1421             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1422             ewrt             = r23*ewtabscale;
1423             ewitab           = ewrt;
1424             eweps            = ewrt-ewitab;
1425             ewitab           = 4*ewitab;
1426             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1427             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1428             felec            = qq23*rinv23*(rinvsq23-felec);
1429
1430             d                = r23-rswitch;
1431             d                = (d>0.0) ? d : 0.0;
1432             d2               = d*d;
1433             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1434
1435             dsw              = d2*(swF2+d*(swF3+d*swF4));
1436
1437             /* Evaluate switch function */
1438             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1439             felec            = felec*sw - rinv23*velec*dsw;
1440
1441             fscal            = felec;
1442
1443             /* Calculate temporary vectorial force */
1444             tx               = fscal*dx23;
1445             ty               = fscal*dy23;
1446             tz               = fscal*dz23;
1447
1448             /* Update vectorial force */
1449             fix2            += tx;
1450             fiy2            += ty;
1451             fiz2            += tz;
1452             f[j_coord_offset+DIM*3+XX] -= tx;
1453             f[j_coord_offset+DIM*3+YY] -= ty;
1454             f[j_coord_offset+DIM*3+ZZ] -= tz;
1455
1456             }
1457
1458             /**************************
1459              * CALCULATE INTERACTIONS *
1460              **************************/
1461
1462             if (rsq31<rcutoff2)
1463             {
1464
1465             r31              = rsq31*rinv31;
1466
1467             /* EWALD ELECTROSTATICS */
1468
1469             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1470             ewrt             = r31*ewtabscale;
1471             ewitab           = ewrt;
1472             eweps            = ewrt-ewitab;
1473             ewitab           = 4*ewitab;
1474             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1475             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1476             felec            = qq31*rinv31*(rinvsq31-felec);
1477
1478             d                = r31-rswitch;
1479             d                = (d>0.0) ? d : 0.0;
1480             d2               = d*d;
1481             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1482
1483             dsw              = d2*(swF2+d*(swF3+d*swF4));
1484
1485             /* Evaluate switch function */
1486             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1487             felec            = felec*sw - rinv31*velec*dsw;
1488
1489             fscal            = felec;
1490
1491             /* Calculate temporary vectorial force */
1492             tx               = fscal*dx31;
1493             ty               = fscal*dy31;
1494             tz               = fscal*dz31;
1495
1496             /* Update vectorial force */
1497             fix3            += tx;
1498             fiy3            += ty;
1499             fiz3            += tz;
1500             f[j_coord_offset+DIM*1+XX] -= tx;
1501             f[j_coord_offset+DIM*1+YY] -= ty;
1502             f[j_coord_offset+DIM*1+ZZ] -= tz;
1503
1504             }
1505
1506             /**************************
1507              * CALCULATE INTERACTIONS *
1508              **************************/
1509
1510             if (rsq32<rcutoff2)
1511             {
1512
1513             r32              = rsq32*rinv32;
1514
1515             /* EWALD ELECTROSTATICS */
1516
1517             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1518             ewrt             = r32*ewtabscale;
1519             ewitab           = ewrt;
1520             eweps            = ewrt-ewitab;
1521             ewitab           = 4*ewitab;
1522             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1523             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1524             felec            = qq32*rinv32*(rinvsq32-felec);
1525
1526             d                = r32-rswitch;
1527             d                = (d>0.0) ? d : 0.0;
1528             d2               = d*d;
1529             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1530
1531             dsw              = d2*(swF2+d*(swF3+d*swF4));
1532
1533             /* Evaluate switch function */
1534             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1535             felec            = felec*sw - rinv32*velec*dsw;
1536
1537             fscal            = felec;
1538
1539             /* Calculate temporary vectorial force */
1540             tx               = fscal*dx32;
1541             ty               = fscal*dy32;
1542             tz               = fscal*dz32;
1543
1544             /* Update vectorial force */
1545             fix3            += tx;
1546             fiy3            += ty;
1547             fiz3            += tz;
1548             f[j_coord_offset+DIM*2+XX] -= tx;
1549             f[j_coord_offset+DIM*2+YY] -= ty;
1550             f[j_coord_offset+DIM*2+ZZ] -= tz;
1551
1552             }
1553
1554             /**************************
1555              * CALCULATE INTERACTIONS *
1556              **************************/
1557
1558             if (rsq33<rcutoff2)
1559             {
1560
1561             r33              = rsq33*rinv33;
1562
1563             /* EWALD ELECTROSTATICS */
1564
1565             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1566             ewrt             = r33*ewtabscale;
1567             ewitab           = ewrt;
1568             eweps            = ewrt-ewitab;
1569             ewitab           = 4*ewitab;
1570             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1571             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1572             felec            = qq33*rinv33*(rinvsq33-felec);
1573
1574             d                = r33-rswitch;
1575             d                = (d>0.0) ? d : 0.0;
1576             d2               = d*d;
1577             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1578
1579             dsw              = d2*(swF2+d*(swF3+d*swF4));
1580
1581             /* Evaluate switch function */
1582             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1583             felec            = felec*sw - rinv33*velec*dsw;
1584
1585             fscal            = felec;
1586
1587             /* Calculate temporary vectorial force */
1588             tx               = fscal*dx33;
1589             ty               = fscal*dy33;
1590             tz               = fscal*dz33;
1591
1592             /* Update vectorial force */
1593             fix3            += tx;
1594             fiy3            += ty;
1595             fiz3            += tz;
1596             f[j_coord_offset+DIM*3+XX] -= tx;
1597             f[j_coord_offset+DIM*3+YY] -= ty;
1598             f[j_coord_offset+DIM*3+ZZ] -= tz;
1599
1600             }
1601
1602             /* Inner loop uses 555 flops */
1603         }
1604         /* End of innermost loop */
1605
1606         tx = ty = tz = 0;
1607         f[i_coord_offset+DIM*0+XX] += fix0;
1608         f[i_coord_offset+DIM*0+YY] += fiy0;
1609         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1610         tx                         += fix0;
1611         ty                         += fiy0;
1612         tz                         += fiz0;
1613         f[i_coord_offset+DIM*1+XX] += fix1;
1614         f[i_coord_offset+DIM*1+YY] += fiy1;
1615         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1616         tx                         += fix1;
1617         ty                         += fiy1;
1618         tz                         += fiz1;
1619         f[i_coord_offset+DIM*2+XX] += fix2;
1620         f[i_coord_offset+DIM*2+YY] += fiy2;
1621         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1622         tx                         += fix2;
1623         ty                         += fiy2;
1624         tz                         += fiz2;
1625         f[i_coord_offset+DIM*3+XX] += fix3;
1626         f[i_coord_offset+DIM*3+YY] += fiy3;
1627         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1628         tx                         += fix3;
1629         ty                         += fiy3;
1630         tz                         += fiz3;
1631         fshift[i_shift_offset+XX]  += tx;
1632         fshift[i_shift_offset+YY]  += ty;
1633         fshift[i_shift_offset+ZZ]  += tz;
1634
1635         /* Increment number of inner iterations */
1636         inneriter                  += j_index_end - j_index_start;
1637
1638         /* Outer loop uses 39 flops */
1639     }
1640
1641     /* Increment number of outer iterations */
1642     outeriter        += nri;
1643
1644     /* Update outer/inner flops */
1645
1646     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*555);
1647 }