src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  20  * License along with GROMACS; if not, see
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     int              ewitab;
 105     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 106     real             *ewtab;
 107     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 108
 109     x                = xx[0];
 110     f                = ff[0];
 111
 112     nri              = nlist->nri;
 113     iinr             = nlist->iinr;
 114     jindex           = nlist->jindex;
 115     jjnr             = nlist->jjnr;
 116     shiftidx         = nlist->shift;
 117     gid              = nlist->gid;
 118     shiftvec         = fr->shift_vec[0];
 119     fshift           = fr->fshift[0];
 120     facel            = fr->epsfac;
 121     charge           = mdatoms->chargeA;
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     sh_ewald         = fr->ic->sh_ewald;
 127     ewtab            = fr->ic->tabq_coul_FDV0;
 128     ewtabscale       = fr->ic->tabq_scale;
 129     ewtabhalfspace   = 0.5/ewtabscale;
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq1              = facel*charge[inr+1];
 134     iq2              = facel*charge[inr+2];
 135     iq3              = facel*charge[inr+3];
 136     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 137
 138     jq1              = charge[inr+1];
 139     jq2              = charge[inr+2];
 140     jq3              = charge[inr+3];
 141     vdwjidx0         = 3*vdwtype[inr+0];
 142     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 143     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 144     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 145     qq11             = iq1*jq1;
 146     qq12             = iq1*jq2;
 147     qq13             = iq1*jq3;
 148     qq21             = iq2*jq1;
 149     qq22             = iq2*jq2;
 150     qq23             = iq2*jq3;
 151     qq31             = iq3*jq1;
 152     qq32             = iq3*jq2;
 153     qq33             = iq3*jq3;
 154
 155     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 156     rcutoff          = fr->rcoulomb;
 157     rcutoff2         = rcutoff*rcutoff;
 158
 159     rswitch          = fr->rcoulomb_switch;
 160     /* Setup switch parameters */
 161     d                = rcutoff-rswitch;
 162     swV3             = -10.0/(d*d*d);
 163     swV4             =  15.0/(d*d*d*d);
 164     swV5             =  -6.0/(d*d*d*d*d);
 165     swF2             = -30.0/(d*d*d);
 166     swF3             =  60.0/(d*d*d*d);
 167     swF4             = -30.0/(d*d*d*d*d);
 168
 169     outeriter        = 0;
 170     inneriter        = 0;
 171
 172     /* Start outer loop over neighborlists */
 173     for(iidx=0; iidx<nri; iidx++)
 174     {
 175         /* Load shift vector for this list */
 176         i_shift_offset   = DIM*shiftidx[iidx];
 177         shX              = shiftvec[i_shift_offset+XX];
 178         shY              = shiftvec[i_shift_offset+YY];
 179         shZ              = shiftvec[i_shift_offset+ZZ];
 180
 181         /* Load limits for loop over neighbors */
 182         j_index_start    = jindex[iidx];
 183         j_index_end      = jindex[iidx+1];
 184
 185         /* Get outer coordinate index */
 186         inr              = iinr[iidx];
 187         i_coord_offset   = DIM*inr;
 188
 189         /* Load i particle coords and add shift vector */
 190         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 191         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 192         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 193         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 194         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 195         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 196         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 197         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 198         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 199         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 200         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 201         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 202
 203         fix0             = 0.0;
 204         fiy0             = 0.0;
 205         fiz0             = 0.0;
 206         fix1             = 0.0;
 207         fiy1             = 0.0;
 208         fiz1             = 0.0;
 209         fix2             = 0.0;
 210         fiy2             = 0.0;
 211         fiz2             = 0.0;
 212         fix3             = 0.0;
 213         fiy3             = 0.0;
 214         fiz3             = 0.0;
 215
 216         /* Reset potential sums */
 217         velecsum         = 0.0;
 218         vvdwsum          = 0.0;
 219
 220         /* Start inner kernel loop */
 221         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 222         {
 223             /* Get j neighbor index, and coordinate index */
 224             jnr              = jjnr[jidx];
 225             j_coord_offset   = DIM*jnr;
 226
 227             /* load j atom coordinates */
 228             jx0              = x[j_coord_offset+DIM*0+XX];
 229             jy0              = x[j_coord_offset+DIM*0+YY];
 230             jz0              = x[j_coord_offset+DIM*0+ZZ];
 231             jx1              = x[j_coord_offset+DIM*1+XX];
 232             jy1              = x[j_coord_offset+DIM*1+YY];
 233             jz1              = x[j_coord_offset+DIM*1+ZZ];
 234             jx2              = x[j_coord_offset+DIM*2+XX];
 235             jy2              = x[j_coord_offset+DIM*2+YY];
 236             jz2              = x[j_coord_offset+DIM*2+ZZ];
 237             jx3              = x[j_coord_offset+DIM*3+XX];
 238             jy3              = x[j_coord_offset+DIM*3+YY];
 239             jz3              = x[j_coord_offset+DIM*3+ZZ];
 240
 241             /* Calculate displacement vector */
 242             dx00             = ix0 - jx0;
 243             dy00             = iy0 - jy0;
 244             dz00             = iz0 - jz0;
 245             dx11             = ix1 - jx1;
 246             dy11             = iy1 - jy1;
 247             dz11             = iz1 - jz1;
 248             dx12             = ix1 - jx2;
 249             dy12             = iy1 - jy2;
 250             dz12             = iz1 - jz2;
 251             dx13             = ix1 - jx3;
 252             dy13             = iy1 - jy3;
 253             dz13             = iz1 - jz3;
 254             dx21             = ix2 - jx1;
 255             dy21             = iy2 - jy1;
 256             dz21             = iz2 - jz1;
 257             dx22             = ix2 - jx2;
 258             dy22             = iy2 - jy2;
 259             dz22             = iz2 - jz2;
 260             dx23             = ix2 - jx3;
 261             dy23             = iy2 - jy3;
 262             dz23             = iz2 - jz3;
 263             dx31             = ix3 - jx1;
 264             dy31             = iy3 - jy1;
 265             dz31             = iz3 - jz1;
 266             dx32             = ix3 - jx2;
 267             dy32             = iy3 - jy2;
 268             dz32             = iz3 - jz2;
 269             dx33             = ix3 - jx3;
 270             dy33             = iy3 - jy3;
 271             dz33             = iz3 - jz3;
 272
 273             /* Calculate squared distance and things based on it */
 274             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 275             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 276             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 277             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 278             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 279             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 280             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 281             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 282             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 283             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 284
 285             rinv00           = gmx_invsqrt(rsq00);
 286             rinv11           = gmx_invsqrt(rsq11);
 287             rinv12           = gmx_invsqrt(rsq12);
 288             rinv13           = gmx_invsqrt(rsq13);
 289             rinv21           = gmx_invsqrt(rsq21);
 290             rinv22           = gmx_invsqrt(rsq22);
 291             rinv23           = gmx_invsqrt(rsq23);
 292             rinv31           = gmx_invsqrt(rsq31);
 293             rinv32           = gmx_invsqrt(rsq32);
 294             rinv33           = gmx_invsqrt(rsq33);
 295
 296             rinvsq00         = rinv00*rinv00;
 297             rinvsq11         = rinv11*rinv11;
 298             rinvsq12         = rinv12*rinv12;
 299             rinvsq13         = rinv13*rinv13;
 300             rinvsq21         = rinv21*rinv21;
 301             rinvsq22         = rinv22*rinv22;
 302             rinvsq23         = rinv23*rinv23;
 303             rinvsq31         = rinv31*rinv31;
 304             rinvsq32         = rinv32*rinv32;
 305             rinvsq33         = rinv33*rinv33;
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             if (rsq00<rcutoff2)
 312             {
 313
 314             r00              = rsq00*rinv00;
 315
 316             /* BUCKINGHAM DISPERSION/REPULSION */
 317             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 318             vvdw6            = c6_00*rinvsix;
 319             br               = cexp2_00*r00;
 320             vvdwexp          = cexp1_00*exp(-br);
 321             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 322             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 323
 324             d                = r00-rswitch;
 325             d                = (d>0.0) ? d : 0.0;
 326             d2               = d*d;
 327             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 328
 329             dsw              = d2*(swF2+d*(swF3+d*swF4));
 330
 331             /* Evaluate switch function */
 332             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 333             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 334             vvdw            *= sw;
 335
 336             /* Update potential sums from outer loop */
 337             vvdwsum         += vvdw;
 338
 339             fscal            = fvdw;
 340
 341             /* Calculate temporary vectorial force */
 342             tx               = fscal*dx00;
 343             ty               = fscal*dy00;
 344             tz               = fscal*dz00;
 345
 346             /* Update vectorial force */
 347             fix0            += tx;
 348             fiy0            += ty;
 349             fiz0            += tz;
 350             f[j_coord_offset+DIM*0+XX] -= tx;
 351             f[j_coord_offset+DIM*0+YY] -= ty;
 352             f[j_coord_offset+DIM*0+ZZ] -= tz;
 353
 354             }
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             if (rsq11<rcutoff2)
 361             {
 362
 363             r11              = rsq11*rinv11;
 364
 365             /* EWALD ELECTROSTATICS */
 366
 367             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 368             ewrt             = r11*ewtabscale;
 369             ewitab           = ewrt;
 370             eweps            = ewrt-ewitab;
 371             ewitab           = 4*ewitab;
 372             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 373             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 374             felec            = qq11*rinv11*(rinvsq11-felec);
 375
 376             d                = r11-rswitch;
 377             d                = (d>0.0) ? d : 0.0;
 378             d2               = d*d;
 379             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 380
 381             dsw              = d2*(swF2+d*(swF3+d*swF4));
 382
 383             /* Evaluate switch function */
 384             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 385             felec            = felec*sw - rinv11*velec*dsw;
 386             velec           *= sw;
 387
 388             /* Update potential sums from outer loop */
 389             velecsum        += velec;
 390
 391             fscal            = felec;
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = fscal*dx11;
 395             ty               = fscal*dy11;
 396             tz               = fscal*dz11;
 397
 398             /* Update vectorial force */
 399             fix1            += tx;
 400             fiy1            += ty;
 401             fiz1            += tz;
 402             f[j_coord_offset+DIM*1+XX] -= tx;
 403             f[j_coord_offset+DIM*1+YY] -= ty;
 404             f[j_coord_offset+DIM*1+ZZ] -= tz;
 405
 406             }
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             if (rsq12<rcutoff2)
 413             {
 414
 415             r12              = rsq12*rinv12;
 416
 417             /* EWALD ELECTROSTATICS */
 418
 419             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 420             ewrt             = r12*ewtabscale;
 421             ewitab           = ewrt;
 422             eweps            = ewrt-ewitab;
 423             ewitab           = 4*ewitab;
 424             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 425             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 426             felec            = qq12*rinv12*(rinvsq12-felec);
 427
 428             d                = r12-rswitch;
 429             d                = (d>0.0) ? d : 0.0;
 430             d2               = d*d;
 431             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 432
 433             dsw              = d2*(swF2+d*(swF3+d*swF4));
 434
 435             /* Evaluate switch function */
 436             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 437             felec            = felec*sw - rinv12*velec*dsw;
 438             velec           *= sw;
 439
 440             /* Update potential sums from outer loop */
 441             velecsum        += velec;
 442
 443             fscal            = felec;
 444
 445             /* Calculate temporary vectorial force */
 446             tx               = fscal*dx12;
 447             ty               = fscal*dy12;
 448             tz               = fscal*dz12;
 449
 450             /* Update vectorial force */
 451             fix1            += tx;
 452             fiy1            += ty;
 453             fiz1            += tz;
 454             f[j_coord_offset+DIM*2+XX] -= tx;
 455             f[j_coord_offset+DIM*2+YY] -= ty;
 456             f[j_coord_offset+DIM*2+ZZ] -= tz;
 457
 458             }
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             if (rsq13<rcutoff2)
 465             {
 466
 467             r13              = rsq13*rinv13;
 468
 469             /* EWALD ELECTROSTATICS */
 470
 471             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 472             ewrt             = r13*ewtabscale;
 473             ewitab           = ewrt;
 474             eweps            = ewrt-ewitab;
 475             ewitab           = 4*ewitab;
 476             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 477             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 478             felec            = qq13*rinv13*(rinvsq13-felec);
 479
 480             d                = r13-rswitch;
 481             d                = (d>0.0) ? d : 0.0;
 482             d2               = d*d;
 483             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 484
 485             dsw              = d2*(swF2+d*(swF3+d*swF4));
 486
 487             /* Evaluate switch function */
 488             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 489             felec            = felec*sw - rinv13*velec*dsw;
 490             velec           *= sw;
 491
 492             /* Update potential sums from outer loop */
 493             velecsum        += velec;
 494
 495             fscal            = felec;
 496
 497             /* Calculate temporary vectorial force */
 498             tx               = fscal*dx13;
 499             ty               = fscal*dy13;
 500             tz               = fscal*dz13;
 501
 502             /* Update vectorial force */
 503             fix1            += tx;
 504             fiy1            += ty;
 505             fiz1            += tz;
 506             f[j_coord_offset+DIM*3+XX] -= tx;
 507             f[j_coord_offset+DIM*3+YY] -= ty;
 508             f[j_coord_offset+DIM*3+ZZ] -= tz;
 509
 510             }
 511
 512             /**************************
 513              * CALCULATE INTERACTIONS *
 514              **************************/
 515
 516             if (rsq21<rcutoff2)
 517             {
 518
 519             r21              = rsq21*rinv21;
 520
 521             /* EWALD ELECTROSTATICS */
 522
 523             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 524             ewrt             = r21*ewtabscale;
 525             ewitab           = ewrt;
 526             eweps            = ewrt-ewitab;
 527             ewitab           = 4*ewitab;
 528             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 529             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 530             felec            = qq21*rinv21*(rinvsq21-felec);
 531
 532             d                = r21-rswitch;
 533             d                = (d>0.0) ? d : 0.0;
 534             d2               = d*d;
 535             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 536
 537             dsw              = d2*(swF2+d*(swF3+d*swF4));
 538
 539             /* Evaluate switch function */
 540             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 541             felec            = felec*sw - rinv21*velec*dsw;
 542             velec           *= sw;
 543
 544             /* Update potential sums from outer loop */
 545             velecsum        += velec;
 546
 547             fscal            = felec;
 548
 549             /* Calculate temporary vectorial force */
 550             tx               = fscal*dx21;
 551             ty               = fscal*dy21;
 552             tz               = fscal*dz21;
 553
 554             /* Update vectorial force */
 555             fix2            += tx;
 556             fiy2            += ty;
 557             fiz2            += tz;
 558             f[j_coord_offset+DIM*1+XX] -= tx;
 559             f[j_coord_offset+DIM*1+YY] -= ty;
 560             f[j_coord_offset+DIM*1+ZZ] -= tz;
 561
 562             }
 563
 564             /**************************
 565              * CALCULATE INTERACTIONS *
 566              **************************/
 567
 568             if (rsq22<rcutoff2)
 569             {
 570
 571             r22              = rsq22*rinv22;
 572
 573             /* EWALD ELECTROSTATICS */
 574
 575             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 576             ewrt             = r22*ewtabscale;
 577             ewitab           = ewrt;
 578             eweps            = ewrt-ewitab;
 579             ewitab           = 4*ewitab;
 580             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 581             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 582             felec            = qq22*rinv22*(rinvsq22-felec);
 583
 584             d                = r22-rswitch;
 585             d                = (d>0.0) ? d : 0.0;
 586             d2               = d*d;
 587             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 588
 589             dsw              = d2*(swF2+d*(swF3+d*swF4));
 590
 591             /* Evaluate switch function */
 592             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 593             felec            = felec*sw - rinv22*velec*dsw;
 594             velec           *= sw;
 595
 596             /* Update potential sums from outer loop */
 597             velecsum        += velec;
 598
 599             fscal            = felec;
 600
 601             /* Calculate temporary vectorial force */
 602             tx               = fscal*dx22;
 603             ty               = fscal*dy22;
 604             tz               = fscal*dz22;
 605
 606             /* Update vectorial force */
 607             fix2            += tx;
 608             fiy2            += ty;
 609             fiz2            += tz;
 610             f[j_coord_offset+DIM*2+XX] -= tx;
 611             f[j_coord_offset+DIM*2+YY] -= ty;
 612             f[j_coord_offset+DIM*2+ZZ] -= tz;
 613
 614             }
 615
 616             /**************************
 617              * CALCULATE INTERACTIONS *
 618              **************************/
 619
 620             if (rsq23<rcutoff2)
 621             {
 622
 623             r23              = rsq23*rinv23;
 624
 625             /* EWALD ELECTROSTATICS */
 626
 627             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 628             ewrt             = r23*ewtabscale;
 629             ewitab           = ewrt;
 630             eweps            = ewrt-ewitab;
 631             ewitab           = 4*ewitab;
 632             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 633             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 634             felec            = qq23*rinv23*(rinvsq23-felec);
 635
 636             d                = r23-rswitch;
 637             d                = (d>0.0) ? d : 0.0;
 638             d2               = d*d;
 639             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 640
 641             dsw              = d2*(swF2+d*(swF3+d*swF4));
 642
 643             /* Evaluate switch function */
 644             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 645             felec            = felec*sw - rinv23*velec*dsw;
 646             velec           *= sw;
 647
 648             /* Update potential sums from outer loop */
 649             velecsum        += velec;
 650
 651             fscal            = felec;
 652
 653             /* Calculate temporary vectorial force */
 654             tx               = fscal*dx23;
 655             ty               = fscal*dy23;
 656             tz               = fscal*dz23;
 657
 658             /* Update vectorial force */
 659             fix2            += tx;
 660             fiy2            += ty;
 661             fiz2            += tz;
 662             f[j_coord_offset+DIM*3+XX] -= tx;
 663             f[j_coord_offset+DIM*3+YY] -= ty;
 664             f[j_coord_offset+DIM*3+ZZ] -= tz;
 665
 666             }
 667
 668             /**************************
 669              * CALCULATE INTERACTIONS *
 670              **************************/
 671
 672             if (rsq31<rcutoff2)
 673             {
 674
 675             r31              = rsq31*rinv31;
 676
 677             /* EWALD ELECTROSTATICS */
 678
 679             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 680             ewrt             = r31*ewtabscale;
 681             ewitab           = ewrt;
 682             eweps            = ewrt-ewitab;
 683             ewitab           = 4*ewitab;
 684             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 685             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 686             felec            = qq31*rinv31*(rinvsq31-felec);
 687
 688             d                = r31-rswitch;
 689             d                = (d>0.0) ? d : 0.0;
 690             d2               = d*d;
 691             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 692
 693             dsw              = d2*(swF2+d*(swF3+d*swF4));
 694
 695             /* Evaluate switch function */
 696             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 697             felec            = felec*sw - rinv31*velec*dsw;
 698             velec           *= sw;
 699
 700             /* Update potential sums from outer loop */
 701             velecsum        += velec;
 702
 703             fscal            = felec;
 704
 705             /* Calculate temporary vectorial force */
 706             tx               = fscal*dx31;
 707             ty               = fscal*dy31;
 708             tz               = fscal*dz31;
 709
 710             /* Update vectorial force */
 711             fix3            += tx;
 712             fiy3            += ty;
 713             fiz3            += tz;
 714             f[j_coord_offset+DIM*1+XX] -= tx;
 715             f[j_coord_offset+DIM*1+YY] -= ty;
 716             f[j_coord_offset+DIM*1+ZZ] -= tz;
 717
 718             }
 719
 720             /**************************
 721              * CALCULATE INTERACTIONS *
 722              **************************/
 723
 724             if (rsq32<rcutoff2)
 725             {
 726
 727             r32              = rsq32*rinv32;
 728
 729             /* EWALD ELECTROSTATICS */
 730
 731             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 732             ewrt             = r32*ewtabscale;
 733             ewitab           = ewrt;
 734             eweps            = ewrt-ewitab;
 735             ewitab           = 4*ewitab;
 736             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 737             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 738             felec            = qq32*rinv32*(rinvsq32-felec);
 739
 740             d                = r32-rswitch;
 741             d                = (d>0.0) ? d : 0.0;
 742             d2               = d*d;
 743             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 744
 745             dsw              = d2*(swF2+d*(swF3+d*swF4));
 746
 747             /* Evaluate switch function */
 748             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 749             felec            = felec*sw - rinv32*velec*dsw;
 750             velec           *= sw;
 751
 752             /* Update potential sums from outer loop */
 753             velecsum        += velec;
 754
 755             fscal            = felec;
 756
 757             /* Calculate temporary vectorial force */
 758             tx               = fscal*dx32;
 759             ty               = fscal*dy32;
 760             tz               = fscal*dz32;
 761
 762             /* Update vectorial force */
 763             fix3            += tx;
 764             fiy3            += ty;
 765             fiz3            += tz;
 766             f[j_coord_offset+DIM*2+XX] -= tx;
 767             f[j_coord_offset+DIM*2+YY] -= ty;
 768             f[j_coord_offset+DIM*2+ZZ] -= tz;
 769
 770             }
 771
 772             /**************************
 773              * CALCULATE INTERACTIONS *
 774              **************************/
 775
 776             if (rsq33<rcutoff2)
 777             {
 778
 779             r33              = rsq33*rinv33;
 780
 781             /* EWALD ELECTROSTATICS */
 782
 783             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 784             ewrt             = r33*ewtabscale;
 785             ewitab           = ewrt;
 786             eweps            = ewrt-ewitab;
 787             ewitab           = 4*ewitab;
 788             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 789             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 790             felec            = qq33*rinv33*(rinvsq33-felec);
 791
 792             d                = r33-rswitch;
 793             d                = (d>0.0) ? d : 0.0;
 794             d2               = d*d;
 795             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 796
 797             dsw              = d2*(swF2+d*(swF3+d*swF4));
 798
 799             /* Evaluate switch function */
 800             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 801             felec            = felec*sw - rinv33*velec*dsw;
 802             velec           *= sw;
 803
 804             /* Update potential sums from outer loop */
 805             velecsum        += velec;
 806
 807             fscal            = felec;
 808
 809             /* Calculate temporary vectorial force */
 810             tx               = fscal*dx33;
 811             ty               = fscal*dy33;
 812             tz               = fscal*dz33;
 813
 814             /* Update vectorial force */
 815             fix3            += tx;
 816             fiy3            += ty;
 817             fiz3            += tz;
 818             f[j_coord_offset+DIM*3+XX] -= tx;
 819             f[j_coord_offset+DIM*3+YY] -= ty;
 820             f[j_coord_offset+DIM*3+ZZ] -= tz;
 821
 822             }
 823
 824             /* Inner loop uses 601 flops */
 825         }
 826         /* End of innermost loop */
 827
 828         tx = ty = tz = 0;
 829         f[i_coord_offset+DIM*0+XX] += fix0;
 830         f[i_coord_offset+DIM*0+YY] += fiy0;
 831         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 832         tx                         += fix0;
 833         ty                         += fiy0;
 834         tz                         += fiz0;
 835         f[i_coord_offset+DIM*1+XX] += fix1;
 836         f[i_coord_offset+DIM*1+YY] += fiy1;
 837         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 838         tx                         += fix1;
 839         ty                         += fiy1;
 840         tz                         += fiz1;
 841         f[i_coord_offset+DIM*2+XX] += fix2;
 842         f[i_coord_offset+DIM*2+YY] += fiy2;
 843         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 844         tx                         += fix2;
 845         ty                         += fiy2;
 846         tz                         += fiz2;
 847         f[i_coord_offset+DIM*3+XX] += fix3;
 848         f[i_coord_offset+DIM*3+YY] += fiy3;
 849         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 850         tx                         += fix3;
 851         ty                         += fiy3;
 852         tz                         += fiz3;
 853         fshift[i_shift_offset+XX]  += tx;
 854         fshift[i_shift_offset+YY]  += ty;
 855         fshift[i_shift_offset+ZZ]  += tz;
 856
 857         ggid                        = gid[iidx];
 858         /* Update potential energies */
 859         kernel_data->energygrp_elec[ggid] += velecsum;
 860         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 861
 862         /* Increment number of inner iterations */
 863         inneriter                  += j_index_end - j_index_start;
 864
 865         /* Outer loop uses 41 flops */
 866     }
 867
 868     /* Increment number of outer iterations */
 869     outeriter        += nri;
 870
 871     /* Update outer/inner flops */
 872
 873     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*601);
 874 }
 875 /*
 876  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4_F_c
 877  * Electrostatics interaction: Ewald
 878  * VdW interaction:            Buckingham
 879  * Geometry:                   Water4-Water4
 880  * Calculate force/pot:        Force
 881  */
 882 void
 883 nb_kernel_ElecEwSw_VdwBhamSw_GeomW4W4_F_c
 884                     (t_nblist                    * gmx_restrict       nlist,
 885                      rvec                        * gmx_restrict          xx,
 886                      rvec                        * gmx_restrict          ff,
 887                      t_forcerec                  * gmx_restrict          fr,
 888                      t_mdatoms                   * gmx_restrict     mdatoms,
 889                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 890                      t_nrnb                      * gmx_restrict        nrnb)
 891 {
 892     int              i_shift_offset,i_coord_offset,j_coord_offset;
 893     int              j_index_start,j_index_end;
 894     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 895     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 896     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 897     real             *shiftvec,*fshift,*x,*f;
 898     int              vdwioffset0;
 899     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 900     int              vdwioffset1;
 901     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 902     int              vdwioffset2;
 903     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 904     int              vdwioffset3;
 905     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 906     int              vdwjidx0;
 907     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 908     int              vdwjidx1;
 909     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 910     int              vdwjidx2;
 911     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 912     int              vdwjidx3;
 913     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 914     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 915     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 916     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 917     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 918     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 919     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 920     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 921     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 922     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 923     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 924     real             velec,felec,velecsum,facel,crf,krf,krf2;
 925     real             *charge;
 926     int              nvdwtype;
 927     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 928     int              *vdwtype;
 929     real             *vdwparam;
 930     int              ewitab;
 931     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 932     real             *ewtab;
 933     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 934
 935     x                = xx[0];
 936     f                = ff[0];
 937
 938     nri              = nlist->nri;
 939     iinr             = nlist->iinr;
 940     jindex           = nlist->jindex;
 941     jjnr             = nlist->jjnr;
 942     shiftidx         = nlist->shift;
 943     gid              = nlist->gid;
 944     shiftvec         = fr->shift_vec[0];
 945     fshift           = fr->fshift[0];
 946     facel            = fr->epsfac;
 947     charge           = mdatoms->chargeA;
 948     nvdwtype         = fr->ntype;
 949     vdwparam         = fr->nbfp;
 950     vdwtype          = mdatoms->typeA;
 951
 952     sh_ewald         = fr->ic->sh_ewald;
 953     ewtab            = fr->ic->tabq_coul_FDV0;
 954     ewtabscale       = fr->ic->tabq_scale;
 955     ewtabhalfspace   = 0.5/ewtabscale;
 956
 957     /* Setup water-specific parameters */
 958     inr              = nlist->iinr[0];
 959     iq1              = facel*charge[inr+1];
 960     iq2              = facel*charge[inr+2];
 961     iq3              = facel*charge[inr+3];
 962     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 963
 964     jq1              = charge[inr+1];
 965     jq2              = charge[inr+2];
 966     jq3              = charge[inr+3];
 967     vdwjidx0         = 3*vdwtype[inr+0];
 968     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 969     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 970     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 971     qq11             = iq1*jq1;
 972     qq12             = iq1*jq2;
 973     qq13             = iq1*jq3;
 974     qq21             = iq2*jq1;
 975     qq22             = iq2*jq2;
 976     qq23             = iq2*jq3;
 977     qq31             = iq3*jq1;
 978     qq32             = iq3*jq2;
 979     qq33             = iq3*jq3;
 980
 981     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 982     rcutoff          = fr->rcoulomb;
 983     rcutoff2         = rcutoff*rcutoff;
 984
 985     rswitch          = fr->rcoulomb_switch;
 986     /* Setup switch parameters */
 987     d                = rcutoff-rswitch;
 988     swV3             = -10.0/(d*d*d);
 989     swV4             =  15.0/(d*d*d*d);
 990     swV5             =  -6.0/(d*d*d*d*d);
 991     swF2             = -30.0/(d*d*d);
 992     swF3             =  60.0/(d*d*d*d);
 993     swF4             = -30.0/(d*d*d*d*d);
 994
 995     outeriter        = 0;
 996     inneriter        = 0;
 997
 998     /* Start outer loop over neighborlists */
 999     for(iidx=0; iidx<nri; iidx++)
1000     {
1001         /* Load shift vector for this list */
1002         i_shift_offset   = DIM*shiftidx[iidx];
1003         shX              = shiftvec[i_shift_offset+XX];
1004         shY              = shiftvec[i_shift_offset+YY];
1005         shZ              = shiftvec[i_shift_offset+ZZ];
1006
1007         /* Load limits for loop over neighbors */
1008         j_index_start    = jindex[iidx];
1009         j_index_end      = jindex[iidx+1];
1010
1011         /* Get outer coordinate index */
1012         inr              = iinr[iidx];
1013         i_coord_offset   = DIM*inr;
1014
1015         /* Load i particle coords and add shift vector */
1016         ix0              = shX + x[i_coord_offset+DIM*0+XX];
1017         iy0              = shY + x[i_coord_offset+DIM*0+YY];
1018         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
1019         ix1              = shX + x[i_coord_offset+DIM*1+XX];
1020         iy1              = shY + x[i_coord_offset+DIM*1+YY];
1021         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
1022         ix2              = shX + x[i_coord_offset+DIM*2+XX];
1023         iy2              = shY + x[i_coord_offset+DIM*2+YY];
1024         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
1025         ix3              = shX + x[i_coord_offset+DIM*3+XX];
1026         iy3              = shY + x[i_coord_offset+DIM*3+YY];
1027         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
1028
1029         fix0             = 0.0;
1030         fiy0             = 0.0;
1031         fiz0             = 0.0;
1032         fix1             = 0.0;
1033         fiy1             = 0.0;
1034         fiz1             = 0.0;
1035         fix2             = 0.0;
1036         fiy2             = 0.0;
1037         fiz2             = 0.0;
1038         fix3             = 0.0;
1039         fiy3             = 0.0;
1040         fiz3             = 0.0;
1041
1042         /* Start inner kernel loop */
1043         for(jidx=j_index_start; jidx<j_index_end; jidx++)
1044         {
1045             /* Get j neighbor index, and coordinate index */
1046             jnr              = jjnr[jidx];
1047             j_coord_offset   = DIM*jnr;
1048
1049             /* load j atom coordinates */
1050             jx0              = x[j_coord_offset+DIM*0+XX];
1051             jy0              = x[j_coord_offset+DIM*0+YY];
1052             jz0              = x[j_coord_offset+DIM*0+ZZ];
1053             jx1              = x[j_coord_offset+DIM*1+XX];
1054             jy1              = x[j_coord_offset+DIM*1+YY];
1055             jz1              = x[j_coord_offset+DIM*1+ZZ];
1056             jx2              = x[j_coord_offset+DIM*2+XX];
1057             jy2              = x[j_coord_offset+DIM*2+YY];
1058             jz2              = x[j_coord_offset+DIM*2+ZZ];
1059             jx3              = x[j_coord_offset+DIM*3+XX];
1060             jy3              = x[j_coord_offset+DIM*3+YY];
1061             jz3              = x[j_coord_offset+DIM*3+ZZ];
1062
1063             /* Calculate displacement vector */
1064             dx00             = ix0 - jx0;
1065             dy00             = iy0 - jy0;
1066             dz00             = iz0 - jz0;
1067             dx11             = ix1 - jx1;
1068             dy11             = iy1 - jy1;
1069             dz11             = iz1 - jz1;
1070             dx12             = ix1 - jx2;
1071             dy12             = iy1 - jy2;
1072             dz12             = iz1 - jz2;
1073             dx13             = ix1 - jx3;
1074             dy13             = iy1 - jy3;
1075             dz13             = iz1 - jz3;
1076             dx21             = ix2 - jx1;
1077             dy21             = iy2 - jy1;
1078             dz21             = iz2 - jz1;
1079             dx22             = ix2 - jx2;
1080             dy22             = iy2 - jy2;
1081             dz22             = iz2 - jz2;
1082             dx23             = ix2 - jx3;
1083             dy23             = iy2 - jy3;
1084             dz23             = iz2 - jz3;
1085             dx31             = ix3 - jx1;
1086             dy31             = iy3 - jy1;
1087             dz31             = iz3 - jz1;
1088             dx32             = ix3 - jx2;
1089             dy32             = iy3 - jy2;
1090             dz32             = iz3 - jz2;
1091             dx33             = ix3 - jx3;
1092             dy33             = iy3 - jy3;
1093             dz33             = iz3 - jz3;
1094
1095             /* Calculate squared distance and things based on it */
1096             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
1097             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
1098             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
1099             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
1100             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
1101             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
1102             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
1103             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
1104             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
1105             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
1106
1107             rinv00           = gmx_invsqrt(rsq00);
1108             rinv11           = gmx_invsqrt(rsq11);
1109             rinv12           = gmx_invsqrt(rsq12);
1110             rinv13           = gmx_invsqrt(rsq13);
1111             rinv21           = gmx_invsqrt(rsq21);
1112             rinv22           = gmx_invsqrt(rsq22);
1113             rinv23           = gmx_invsqrt(rsq23);
1114             rinv31           = gmx_invsqrt(rsq31);
1115             rinv32           = gmx_invsqrt(rsq32);
1116             rinv33           = gmx_invsqrt(rsq33);
1117
1118             rinvsq00         = rinv00*rinv00;
1119             rinvsq11         = rinv11*rinv11;
1120             rinvsq12         = rinv12*rinv12;
1121             rinvsq13         = rinv13*rinv13;
1122             rinvsq21         = rinv21*rinv21;
1123             rinvsq22         = rinv22*rinv22;
1124             rinvsq23         = rinv23*rinv23;
1125             rinvsq31         = rinv31*rinv31;
1126             rinvsq32         = rinv32*rinv32;
1127             rinvsq33         = rinv33*rinv33;
1128
1129             /**************************
1130              * CALCULATE INTERACTIONS *
1131              **************************/
1132
1133             if (rsq00<rcutoff2)
1134             {
1135
1136             r00              = rsq00*rinv00;
1137
1138             /* BUCKINGHAM DISPERSION/REPULSION */
1139             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
1140             vvdw6            = c6_00*rinvsix;
1141             br               = cexp2_00*r00;
1142             vvdwexp          = cexp1_00*exp(-br);
1143             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
1144             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
1145
1146             d                = r00-rswitch;
1147             d                = (d>0.0) ? d : 0.0;
1148             d2               = d*d;
1149             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1150
1151             dsw              = d2*(swF2+d*(swF3+d*swF4));
1152
1153             /* Evaluate switch function */
1154             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1155             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
1156
1157             fscal            = fvdw;
1158
1159             /* Calculate temporary vectorial force */
1160             tx               = fscal*dx00;
1161             ty               = fscal*dy00;
1162             tz               = fscal*dz00;
1163
1164             /* Update vectorial force */
1165             fix0            += tx;
1166             fiy0            += ty;
1167             fiz0            += tz;
1168             f[j_coord_offset+DIM*0+XX] -= tx;
1169             f[j_coord_offset+DIM*0+YY] -= ty;
1170             f[j_coord_offset+DIM*0+ZZ] -= tz;
1171
1172             }
1173
1174             /**************************
1175              * CALCULATE INTERACTIONS *
1176              **************************/
1177
1178             if (rsq11<rcutoff2)
1179             {
1180
1181             r11              = rsq11*rinv11;
1182
1183             /* EWALD ELECTROSTATICS */
1184
1185             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1186             ewrt             = r11*ewtabscale;
1187             ewitab           = ewrt;
1188             eweps            = ewrt-ewitab;
1189             ewitab           = 4*ewitab;
1190             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1191             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1192             felec            = qq11*rinv11*(rinvsq11-felec);
1193
1194             d                = r11-rswitch;
1195             d                = (d>0.0) ? d : 0.0;
1196             d2               = d*d;
1197             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1198
1199             dsw              = d2*(swF2+d*(swF3+d*swF4));
1200
1201             /* Evaluate switch function */
1202             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1203             felec            = felec*sw - rinv11*velec*dsw;
1204
1205             fscal            = felec;
1206
1207             /* Calculate temporary vectorial force */
1208             tx               = fscal*dx11;
1209             ty               = fscal*dy11;
1210             tz               = fscal*dz11;
1211
1212             /* Update vectorial force */
1213             fix1            += tx;
1214             fiy1            += ty;
1215             fiz1            += tz;
1216             f[j_coord_offset+DIM*1+XX] -= tx;
1217             f[j_coord_offset+DIM*1+YY] -= ty;
1218             f[j_coord_offset+DIM*1+ZZ] -= tz;
1219
1220             }
1221
1222             /**************************
1223              * CALCULATE INTERACTIONS *
1224              **************************/
1225
1226             if (rsq12<rcutoff2)
1227             {
1228
1229             r12              = rsq12*rinv12;
1230
1231             /* EWALD ELECTROSTATICS */
1232
1233             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1234             ewrt             = r12*ewtabscale;
1235             ewitab           = ewrt;
1236             eweps            = ewrt-ewitab;
1237             ewitab           = 4*ewitab;
1238             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1239             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1240             felec            = qq12*rinv12*(rinvsq12-felec);
1241
1242             d                = r12-rswitch;
1243             d                = (d>0.0) ? d : 0.0;
1244             d2               = d*d;
1245             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1246
1247             dsw              = d2*(swF2+d*(swF3+d*swF4));
1248
1249             /* Evaluate switch function */
1250             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1251             felec            = felec*sw - rinv12*velec*dsw;
1252
1253             fscal            = felec;
1254
1255             /* Calculate temporary vectorial force */
1256             tx               = fscal*dx12;
1257             ty               = fscal*dy12;
1258             tz               = fscal*dz12;
1259
1260             /* Update vectorial force */
1261             fix1            += tx;
1262             fiy1            += ty;
1263             fiz1            += tz;
1264             f[j_coord_offset+DIM*2+XX] -= tx;
1265             f[j_coord_offset+DIM*2+YY] -= ty;
1266             f[j_coord_offset+DIM*2+ZZ] -= tz;
1267
1268             }
1269
1270             /**************************
1271              * CALCULATE INTERACTIONS *
1272              **************************/
1273
1274             if (rsq13<rcutoff2)
1275             {
1276
1277             r13              = rsq13*rinv13;
1278
1279             /* EWALD ELECTROSTATICS */
1280
1281             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1282             ewrt             = r13*ewtabscale;
1283             ewitab           = ewrt;
1284             eweps            = ewrt-ewitab;
1285             ewitab           = 4*ewitab;
1286             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1287             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1288             felec            = qq13*rinv13*(rinvsq13-felec);
1289
1290             d                = r13-rswitch;
1291             d                = (d>0.0) ? d : 0.0;
1292             d2               = d*d;
1293             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1294
1295             dsw              = d2*(swF2+d*(swF3+d*swF4));
1296
1297             /* Evaluate switch function */
1298             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1299             felec            = felec*sw - rinv13*velec*dsw;
1300
1301             fscal            = felec;
1302
1303             /* Calculate temporary vectorial force */
1304             tx               = fscal*dx13;
1305             ty               = fscal*dy13;
1306             tz               = fscal*dz13;
1307
1308             /* Update vectorial force */
1309             fix1            += tx;
1310             fiy1            += ty;
1311             fiz1            += tz;
1312             f[j_coord_offset+DIM*3+XX] -= tx;
1313             f[j_coord_offset+DIM*3+YY] -= ty;
1314             f[j_coord_offset+DIM*3+ZZ] -= tz;
1315
1316             }
1317
1318             /**************************
1319              * CALCULATE INTERACTIONS *
1320              **************************/
1321
1322             if (rsq21<rcutoff2)
1323             {
1324
1325             r21              = rsq21*rinv21;
1326
1327             /* EWALD ELECTROSTATICS */
1328
1329             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1330             ewrt             = r21*ewtabscale;
1331             ewitab           = ewrt;
1332             eweps            = ewrt-ewitab;
1333             ewitab           = 4*ewitab;
1334             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1335             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1336             felec            = qq21*rinv21*(rinvsq21-felec);
1337
1338             d                = r21-rswitch;
1339             d                = (d>0.0) ? d : 0.0;
1340             d2               = d*d;
1341             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1342
1343             dsw              = d2*(swF2+d*(swF3+d*swF4));
1344
1345             /* Evaluate switch function */
1346             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1347             felec            = felec*sw - rinv21*velec*dsw;
1348
1349             fscal            = felec;
1350
1351             /* Calculate temporary vectorial force */
1352             tx               = fscal*dx21;
1353             ty               = fscal*dy21;
1354             tz               = fscal*dz21;
1355
1356             /* Update vectorial force */
1357             fix2            += tx;
1358             fiy2            += ty;
1359             fiz2            += tz;
1360             f[j_coord_offset+DIM*1+XX] -= tx;
1361             f[j_coord_offset+DIM*1+YY] -= ty;
1362             f[j_coord_offset+DIM*1+ZZ] -= tz;
1363
1364             }
1365
1366             /**************************
1367              * CALCULATE INTERACTIONS *
1368              **************************/
1369
1370             if (rsq22<rcutoff2)
1371             {
1372
1373             r22              = rsq22*rinv22;
1374
1375             /* EWALD ELECTROSTATICS */
1376
1377             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1378             ewrt             = r22*ewtabscale;
1379             ewitab           = ewrt;
1380             eweps            = ewrt-ewitab;
1381             ewitab           = 4*ewitab;
1382             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1383             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1384             felec            = qq22*rinv22*(rinvsq22-felec);
1385
1386             d                = r22-rswitch;
1387             d                = (d>0.0) ? d : 0.0;
1388             d2               = d*d;
1389             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1390
1391             dsw              = d2*(swF2+d*(swF3+d*swF4));
1392
1393             /* Evaluate switch function */
1394             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1395             felec            = felec*sw - rinv22*velec*dsw;
1396
1397             fscal            = felec;
1398
1399             /* Calculate temporary vectorial force */
1400             tx               = fscal*dx22;
1401             ty               = fscal*dy22;
1402             tz               = fscal*dz22;
1403
1404             /* Update vectorial force */
1405             fix2            += tx;
1406             fiy2            += ty;
1407             fiz2            += tz;
1408             f[j_coord_offset+DIM*2+XX] -= tx;
1409             f[j_coord_offset+DIM*2+YY] -= ty;
1410             f[j_coord_offset+DIM*2+ZZ] -= tz;
1411
1412             }
1413
1414             /**************************
1415              * CALCULATE INTERACTIONS *
1416              **************************/
1417
1418             if (rsq23<rcutoff2)
1419             {
1420
1421             r23              = rsq23*rinv23;
1422
1423             /* EWALD ELECTROSTATICS */
1424
1425             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1426             ewrt             = r23*ewtabscale;
1427             ewitab           = ewrt;
1428             eweps            = ewrt-ewitab;
1429             ewitab           = 4*ewitab;
1430             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1431             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1432             felec            = qq23*rinv23*(rinvsq23-felec);
1433
1434             d                = r23-rswitch;
1435             d                = (d>0.0) ? d : 0.0;
1436             d2               = d*d;
1437             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1438
1439             dsw              = d2*(swF2+d*(swF3+d*swF4));
1440
1441             /* Evaluate switch function */
1442             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1443             felec            = felec*sw - rinv23*velec*dsw;
1444
1445             fscal            = felec;
1446
1447             /* Calculate temporary vectorial force */
1448             tx               = fscal*dx23;
1449             ty               = fscal*dy23;
1450             tz               = fscal*dz23;
1451
1452             /* Update vectorial force */
1453             fix2            += tx;
1454             fiy2            += ty;
1455             fiz2            += tz;
1456             f[j_coord_offset+DIM*3+XX] -= tx;
1457             f[j_coord_offset+DIM*3+YY] -= ty;
1458             f[j_coord_offset+DIM*3+ZZ] -= tz;
1459
1460             }
1461
1462             /**************************
1463              * CALCULATE INTERACTIONS *
1464              **************************/
1465
1466             if (rsq31<rcutoff2)
1467             {
1468
1469             r31              = rsq31*rinv31;
1470
1471             /* EWALD ELECTROSTATICS */
1472
1473             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1474             ewrt             = r31*ewtabscale;
1475             ewitab           = ewrt;
1476             eweps            = ewrt-ewitab;
1477             ewitab           = 4*ewitab;
1478             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1479             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1480             felec            = qq31*rinv31*(rinvsq31-felec);
1481
1482             d                = r31-rswitch;
1483             d                = (d>0.0) ? d : 0.0;
1484             d2               = d*d;
1485             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1486
1487             dsw              = d2*(swF2+d*(swF3+d*swF4));
1488
1489             /* Evaluate switch function */
1490             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1491             felec            = felec*sw - rinv31*velec*dsw;
1492
1493             fscal            = felec;
1494
1495             /* Calculate temporary vectorial force */
1496             tx               = fscal*dx31;
1497             ty               = fscal*dy31;
1498             tz               = fscal*dz31;
1499
1500             /* Update vectorial force */
1501             fix3            += tx;
1502             fiy3            += ty;
1503             fiz3            += tz;
1504             f[j_coord_offset+DIM*1+XX] -= tx;
1505             f[j_coord_offset+DIM*1+YY] -= ty;
1506             f[j_coord_offset+DIM*1+ZZ] -= tz;
1507
1508             }
1509
1510             /**************************
1511              * CALCULATE INTERACTIONS *
1512              **************************/
1513
1514             if (rsq32<rcutoff2)
1515             {
1516
1517             r32              = rsq32*rinv32;
1518
1519             /* EWALD ELECTROSTATICS */
1520
1521             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1522             ewrt             = r32*ewtabscale;
1523             ewitab           = ewrt;
1524             eweps            = ewrt-ewitab;
1525             ewitab           = 4*ewitab;
1526             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1527             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1528             felec            = qq32*rinv32*(rinvsq32-felec);
1529
1530             d                = r32-rswitch;
1531             d                = (d>0.0) ? d : 0.0;
1532             d2               = d*d;
1533             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1534
1535             dsw              = d2*(swF2+d*(swF3+d*swF4));
1536
1537             /* Evaluate switch function */
1538             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1539             felec            = felec*sw - rinv32*velec*dsw;
1540
1541             fscal            = felec;
1542
1543             /* Calculate temporary vectorial force */
1544             tx               = fscal*dx32;
1545             ty               = fscal*dy32;
1546             tz               = fscal*dz32;
1547
1548             /* Update vectorial force */
1549             fix3            += tx;
1550             fiy3            += ty;
1551             fiz3            += tz;
1552             f[j_coord_offset+DIM*2+XX] -= tx;
1553             f[j_coord_offset+DIM*2+YY] -= ty;
1554             f[j_coord_offset+DIM*2+ZZ] -= tz;
1555
1556             }
1557
1558             /**************************
1559              * CALCULATE INTERACTIONS *
1560              **************************/
1561
1562             if (rsq33<rcutoff2)
1563             {
1564
1565             r33              = rsq33*rinv33;
1566
1567             /* EWALD ELECTROSTATICS */
1568
1569             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1570             ewrt             = r33*ewtabscale;
1571             ewitab           = ewrt;
1572             eweps            = ewrt-ewitab;
1573             ewitab           = 4*ewitab;
1574             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1575             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1576             felec            = qq33*rinv33*(rinvsq33-felec);
1577
1578             d                = r33-rswitch;
1579             d                = (d>0.0) ? d : 0.0;
1580             d2               = d*d;
1581             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1582
1583             dsw              = d2*(swF2+d*(swF3+d*swF4));
1584
1585             /* Evaluate switch function */
1586             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1587             felec            = felec*sw - rinv33*velec*dsw;
1588
1589             fscal            = felec;
1590
1591             /* Calculate temporary vectorial force */
1592             tx               = fscal*dx33;
1593             ty               = fscal*dy33;
1594             tz               = fscal*dz33;
1595
1596             /* Update vectorial force */
1597             fix3            += tx;
1598             fiy3            += ty;
1599             fiz3            += tz;
1600             f[j_coord_offset+DIM*3+XX] -= tx;
1601             f[j_coord_offset+DIM*3+YY] -= ty;
1602             f[j_coord_offset+DIM*3+ZZ] -= tz;
1603
1604             }
1605
1606             /* Inner loop uses 581 flops */
1607         }
1608         /* End of innermost loop */
1609
1610         tx = ty = tz = 0;
1611         f[i_coord_offset+DIM*0+XX] += fix0;
1612         f[i_coord_offset+DIM*0+YY] += fiy0;
1613         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1614         tx                         += fix0;
1615         ty                         += fiy0;
1616         tz                         += fiz0;
1617         f[i_coord_offset+DIM*1+XX] += fix1;
1618         f[i_coord_offset+DIM*1+YY] += fiy1;
1619         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1620         tx                         += fix1;
1621         ty                         += fiy1;
1622         tz                         += fiz1;
1623         f[i_coord_offset+DIM*2+XX] += fix2;
1624         f[i_coord_offset+DIM*2+YY] += fiy2;
1625         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1626         tx                         += fix2;
1627         ty                         += fiy2;
1628         tz                         += fiz2;
1629         f[i_coord_offset+DIM*3+XX] += fix3;
1630         f[i_coord_offset+DIM*3+YY] += fiy3;
1631         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1632         tx                         += fix3;
1633         ty                         += fiy3;
1634         tz                         += fiz3;
1635         fshift[i_shift_offset+XX]  += tx;
1636         fshift[i_shift_offset+YY]  += ty;
1637         fshift[i_shift_offset+ZZ]  += tz;
1638
1639         /* Increment number of inner iterations */
1640         inneriter                  += j_index_end - j_index_start;
1641
1642         /* Outer loop uses 39 flops */
1643     }
1644
1645     /* Increment number of outer iterations */
1646     outeriter        += nri;
1647
1648     /* Update outer/inner flops */
1649
1650     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*581);
1651 }