src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwLJ_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,
  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 #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_ElecRF_VdwLJ_GeomW4W4_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwLJ_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
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = fr->epsfac;
 117     charge           = mdatoms->chargeA;
 118     krf              = fr->ic->k_rf;
 119     krf2             = krf*2.0;
 120     crf              = fr->ic->c_rf;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq1              = facel*charge[inr+1];
 128     iq2              = facel*charge[inr+2];
 129     iq3              = facel*charge[inr+3];
 130     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 131
 132     jq1              = charge[inr+1];
 133     jq2              = charge[inr+2];
 134     jq3              = charge[inr+3];
 135     vdwjidx0         = 2*vdwtype[inr+0];
 136     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 137     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 138     qq11             = iq1*jq1;
 139     qq12             = iq1*jq2;
 140     qq13             = iq1*jq3;
 141     qq21             = iq2*jq1;
 142     qq22             = iq2*jq2;
 143     qq23             = iq2*jq3;
 144     qq31             = iq3*jq1;
 145     qq32             = iq3*jq2;
 146     qq33             = iq3*jq3;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156         shX              = shiftvec[i_shift_offset+XX];
 157         shY              = shiftvec[i_shift_offset+YY];
 158         shZ              = shiftvec[i_shift_offset+ZZ];
 159
 160         /* Load limits for loop over neighbors */
 161         j_index_start    = jindex[iidx];
 162         j_index_end      = jindex[iidx+1];
 163
 164         /* Get outer coordinate index */
 165         inr              = iinr[iidx];
 166         i_coord_offset   = DIM*inr;
 167
 168         /* Load i particle coords and add shift vector */
 169         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 170         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 171         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 172         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 173         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 174         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 175         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 176         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 177         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 178         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 179         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 180         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 181
 182         fix0             = 0.0;
 183         fiy0             = 0.0;
 184         fiz0             = 0.0;
 185         fix1             = 0.0;
 186         fiy1             = 0.0;
 187         fiz1             = 0.0;
 188         fix2             = 0.0;
 189         fiy2             = 0.0;
 190         fiz2             = 0.0;
 191         fix3             = 0.0;
 192         fiy3             = 0.0;
 193         fiz3             = 0.0;
 194
 195         /* Reset potential sums */
 196         velecsum         = 0.0;
 197         vvdwsum          = 0.0;
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 201         {
 202             /* Get j neighbor index, and coordinate index */
 203             jnr              = jjnr[jidx];
 204             j_coord_offset   = DIM*jnr;
 205
 206             /* load j atom coordinates */
 207             jx0              = x[j_coord_offset+DIM*0+XX];
 208             jy0              = x[j_coord_offset+DIM*0+YY];
 209             jz0              = x[j_coord_offset+DIM*0+ZZ];
 210             jx1              = x[j_coord_offset+DIM*1+XX];
 211             jy1              = x[j_coord_offset+DIM*1+YY];
 212             jz1              = x[j_coord_offset+DIM*1+ZZ];
 213             jx2              = x[j_coord_offset+DIM*2+XX];
 214             jy2              = x[j_coord_offset+DIM*2+YY];
 215             jz2              = x[j_coord_offset+DIM*2+ZZ];
 216             jx3              = x[j_coord_offset+DIM*3+XX];
 217             jy3              = x[j_coord_offset+DIM*3+YY];
 218             jz3              = x[j_coord_offset+DIM*3+ZZ];
 219
 220             /* Calculate displacement vector */
 221             dx00             = ix0 - jx0;
 222             dy00             = iy0 - jy0;
 223             dz00             = iz0 - jz0;
 224             dx11             = ix1 - jx1;
 225             dy11             = iy1 - jy1;
 226             dz11             = iz1 - jz1;
 227             dx12             = ix1 - jx2;
 228             dy12             = iy1 - jy2;
 229             dz12             = iz1 - jz2;
 230             dx13             = ix1 - jx3;
 231             dy13             = iy1 - jy3;
 232             dz13             = iz1 - jz3;
 233             dx21             = ix2 - jx1;
 234             dy21             = iy2 - jy1;
 235             dz21             = iz2 - jz1;
 236             dx22             = ix2 - jx2;
 237             dy22             = iy2 - jy2;
 238             dz22             = iz2 - jz2;
 239             dx23             = ix2 - jx3;
 240             dy23             = iy2 - jy3;
 241             dz23             = iz2 - jz3;
 242             dx31             = ix3 - jx1;
 243             dy31             = iy3 - jy1;
 244             dz31             = iz3 - jz1;
 245             dx32             = ix3 - jx2;
 246             dy32             = iy3 - jy2;
 247             dz32             = iz3 - jz2;
 248             dx33             = ix3 - jx3;
 249             dy33             = iy3 - jy3;
 250             dz33             = iz3 - jz3;
 251
 252             /* Calculate squared distance and things based on it */
 253             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 254             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 255             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 256             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 257             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 258             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 259             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 260             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 261             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 262             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 263
 264             rinv11           = gmx_invsqrt(rsq11);
 265             rinv12           = gmx_invsqrt(rsq12);
 266             rinv13           = gmx_invsqrt(rsq13);
 267             rinv21           = gmx_invsqrt(rsq21);
 268             rinv22           = gmx_invsqrt(rsq22);
 269             rinv23           = gmx_invsqrt(rsq23);
 270             rinv31           = gmx_invsqrt(rsq31);
 271             rinv32           = gmx_invsqrt(rsq32);
 272             rinv33           = gmx_invsqrt(rsq33);
 273
 274             rinvsq00         = 1.0/rsq00;
 275             rinvsq11         = rinv11*rinv11;
 276             rinvsq12         = rinv12*rinv12;
 277             rinvsq13         = rinv13*rinv13;
 278             rinvsq21         = rinv21*rinv21;
 279             rinvsq22         = rinv22*rinv22;
 280             rinvsq23         = rinv23*rinv23;
 281             rinvsq31         = rinv31*rinv31;
 282             rinvsq32         = rinv32*rinv32;
 283             rinvsq33         = rinv33*rinv33;
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             /* LENNARD-JONES DISPERSION/REPULSION */
 290
 291             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 292             vvdw6            = c6_00*rinvsix;
 293             vvdw12           = c12_00*rinvsix*rinvsix;
 294             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 295             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 296
 297             /* Update potential sums from outer loop */
 298             vvdwsum         += vvdw;
 299
 300             fscal            = fvdw;
 301
 302             /* Calculate temporary vectorial force */
 303             tx               = fscal*dx00;
 304             ty               = fscal*dy00;
 305             tz               = fscal*dz00;
 306
 307             /* Update vectorial force */
 308             fix0            += tx;
 309             fiy0            += ty;
 310             fiz0            += tz;
 311             f[j_coord_offset+DIM*0+XX] -= tx;
 312             f[j_coord_offset+DIM*0+YY] -= ty;
 313             f[j_coord_offset+DIM*0+ZZ] -= tz;
 314
 315             /**************************
 316              * CALCULATE INTERACTIONS *
 317              **************************/
 318
 319             /* REACTION-FIELD ELECTROSTATICS */
 320             velec            = qq11*(rinv11+krf*rsq11-crf);
 321             felec            = qq11*(rinv11*rinvsq11-krf2);
 322
 323             /* Update potential sums from outer loop */
 324             velecsum        += velec;
 325
 326             fscal            = felec;
 327
 328             /* Calculate temporary vectorial force */
 329             tx               = fscal*dx11;
 330             ty               = fscal*dy11;
 331             tz               = fscal*dz11;
 332
 333             /* Update vectorial force */
 334             fix1            += tx;
 335             fiy1            += ty;
 336             fiz1            += tz;
 337             f[j_coord_offset+DIM*1+XX] -= tx;
 338             f[j_coord_offset+DIM*1+YY] -= ty;
 339             f[j_coord_offset+DIM*1+ZZ] -= tz;
 340
 341             /**************************
 342              * CALCULATE INTERACTIONS *
 343              **************************/
 344
 345             /* REACTION-FIELD ELECTROSTATICS */
 346             velec            = qq12*(rinv12+krf*rsq12-crf);
 347             felec            = qq12*(rinv12*rinvsq12-krf2);
 348
 349             /* Update potential sums from outer loop */
 350             velecsum        += velec;
 351
 352             fscal            = felec;
 353
 354             /* Calculate temporary vectorial force */
 355             tx               = fscal*dx12;
 356             ty               = fscal*dy12;
 357             tz               = fscal*dz12;
 358
 359             /* Update vectorial force */
 360             fix1            += tx;
 361             fiy1            += ty;
 362             fiz1            += tz;
 363             f[j_coord_offset+DIM*2+XX] -= tx;
 364             f[j_coord_offset+DIM*2+YY] -= ty;
 365             f[j_coord_offset+DIM*2+ZZ] -= tz;
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             /* REACTION-FIELD ELECTROSTATICS */
 372             velec            = qq13*(rinv13+krf*rsq13-crf);
 373             felec            = qq13*(rinv13*rinvsq13-krf2);
 374
 375             /* Update potential sums from outer loop */
 376             velecsum        += velec;
 377
 378             fscal            = felec;
 379
 380             /* Calculate temporary vectorial force */
 381             tx               = fscal*dx13;
 382             ty               = fscal*dy13;
 383             tz               = fscal*dz13;
 384
 385             /* Update vectorial force */
 386             fix1            += tx;
 387             fiy1            += ty;
 388             fiz1            += tz;
 389             f[j_coord_offset+DIM*3+XX] -= tx;
 390             f[j_coord_offset+DIM*3+YY] -= ty;
 391             f[j_coord_offset+DIM*3+ZZ] -= tz;
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             /* REACTION-FIELD ELECTROSTATICS */
 398             velec            = qq21*(rinv21+krf*rsq21-crf);
 399             felec            = qq21*(rinv21*rinvsq21-krf2);
 400
 401             /* Update potential sums from outer loop */
 402             velecsum        += velec;
 403
 404             fscal            = felec;
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = fscal*dx21;
 408             ty               = fscal*dy21;
 409             tz               = fscal*dz21;
 410
 411             /* Update vectorial force */
 412             fix2            += tx;
 413             fiy2            += ty;
 414             fiz2            += tz;
 415             f[j_coord_offset+DIM*1+XX] -= tx;
 416             f[j_coord_offset+DIM*1+YY] -= ty;
 417             f[j_coord_offset+DIM*1+ZZ] -= tz;
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             /* REACTION-FIELD ELECTROSTATICS */
 424             velec            = qq22*(rinv22+krf*rsq22-crf);
 425             felec            = qq22*(rinv22*rinvsq22-krf2);
 426
 427             /* Update potential sums from outer loop */
 428             velecsum        += velec;
 429
 430             fscal            = felec;
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = fscal*dx22;
 434             ty               = fscal*dy22;
 435             tz               = fscal*dz22;
 436
 437             /* Update vectorial force */
 438             fix2            += tx;
 439             fiy2            += ty;
 440             fiz2            += tz;
 441             f[j_coord_offset+DIM*2+XX] -= tx;
 442             f[j_coord_offset+DIM*2+YY] -= ty;
 443             f[j_coord_offset+DIM*2+ZZ] -= tz;
 444
 445             /**************************
 446              * CALCULATE INTERACTIONS *
 447              **************************/
 448
 449             /* REACTION-FIELD ELECTROSTATICS */
 450             velec            = qq23*(rinv23+krf*rsq23-crf);
 451             felec            = qq23*(rinv23*rinvsq23-krf2);
 452
 453             /* Update potential sums from outer loop */
 454             velecsum        += velec;
 455
 456             fscal            = felec;
 457
 458             /* Calculate temporary vectorial force */
 459             tx               = fscal*dx23;
 460             ty               = fscal*dy23;
 461             tz               = fscal*dz23;
 462
 463             /* Update vectorial force */
 464             fix2            += tx;
 465             fiy2            += ty;
 466             fiz2            += tz;
 467             f[j_coord_offset+DIM*3+XX] -= tx;
 468             f[j_coord_offset+DIM*3+YY] -= ty;
 469             f[j_coord_offset+DIM*3+ZZ] -= tz;
 470
 471             /**************************
 472              * CALCULATE INTERACTIONS *
 473              **************************/
 474
 475             /* REACTION-FIELD ELECTROSTATICS */
 476             velec            = qq31*(rinv31+krf*rsq31-crf);
 477             felec            = qq31*(rinv31*rinvsq31-krf2);
 478
 479             /* Update potential sums from outer loop */
 480             velecsum        += velec;
 481
 482             fscal            = felec;
 483
 484             /* Calculate temporary vectorial force */
 485             tx               = fscal*dx31;
 486             ty               = fscal*dy31;
 487             tz               = fscal*dz31;
 488
 489             /* Update vectorial force */
 490             fix3            += tx;
 491             fiy3            += ty;
 492             fiz3            += tz;
 493             f[j_coord_offset+DIM*1+XX] -= tx;
 494             f[j_coord_offset+DIM*1+YY] -= ty;
 495             f[j_coord_offset+DIM*1+ZZ] -= tz;
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             /* REACTION-FIELD ELECTROSTATICS */
 502             velec            = qq32*(rinv32+krf*rsq32-crf);
 503             felec            = qq32*(rinv32*rinvsq32-krf2);
 504
 505             /* Update potential sums from outer loop */
 506             velecsum        += velec;
 507
 508             fscal            = felec;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = fscal*dx32;
 512             ty               = fscal*dy32;
 513             tz               = fscal*dz32;
 514
 515             /* Update vectorial force */
 516             fix3            += tx;
 517             fiy3            += ty;
 518             fiz3            += tz;
 519             f[j_coord_offset+DIM*2+XX] -= tx;
 520             f[j_coord_offset+DIM*2+YY] -= ty;
 521             f[j_coord_offset+DIM*2+ZZ] -= tz;
 522
 523             /**************************
 524              * CALCULATE INTERACTIONS *
 525              **************************/
 526
 527             /* REACTION-FIELD ELECTROSTATICS */
 528             velec            = qq33*(rinv33+krf*rsq33-crf);
 529             felec            = qq33*(rinv33*rinvsq33-krf2);
 530
 531             /* Update potential sums from outer loop */
 532             velecsum        += velec;
 533
 534             fscal            = felec;
 535
 536             /* Calculate temporary vectorial force */
 537             tx               = fscal*dx33;
 538             ty               = fscal*dy33;
 539             tz               = fscal*dz33;
 540
 541             /* Update vectorial force */
 542             fix3            += tx;
 543             fiy3            += ty;
 544             fiz3            += tz;
 545             f[j_coord_offset+DIM*3+XX] -= tx;
 546             f[j_coord_offset+DIM*3+YY] -= ty;
 547             f[j_coord_offset+DIM*3+ZZ] -= tz;
 548
 549             /* Inner loop uses 311 flops */
 550         }
 551         /* End of innermost loop */
 552
 553         tx = ty = tz = 0;
 554         f[i_coord_offset+DIM*0+XX] += fix0;
 555         f[i_coord_offset+DIM*0+YY] += fiy0;
 556         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 557         tx                         += fix0;
 558         ty                         += fiy0;
 559         tz                         += fiz0;
 560         f[i_coord_offset+DIM*1+XX] += fix1;
 561         f[i_coord_offset+DIM*1+YY] += fiy1;
 562         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 563         tx                         += fix1;
 564         ty                         += fiy1;
 565         tz                         += fiz1;
 566         f[i_coord_offset+DIM*2+XX] += fix2;
 567         f[i_coord_offset+DIM*2+YY] += fiy2;
 568         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 569         tx                         += fix2;
 570         ty                         += fiy2;
 571         tz                         += fiz2;
 572         f[i_coord_offset+DIM*3+XX] += fix3;
 573         f[i_coord_offset+DIM*3+YY] += fiy3;
 574         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 575         tx                         += fix3;
 576         ty                         += fiy3;
 577         tz                         += fiz3;
 578         fshift[i_shift_offset+XX]  += tx;
 579         fshift[i_shift_offset+YY]  += ty;
 580         fshift[i_shift_offset+ZZ]  += tz;
 581
 582         ggid                        = gid[iidx];
 583         /* Update potential energies */
 584         kernel_data->energygrp_elec[ggid] += velecsum;
 585         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 586
 587         /* Increment number of inner iterations */
 588         inneriter                  += j_index_end - j_index_start;
 589
 590         /* Outer loop uses 41 flops */
 591     }
 592
 593     /* Increment number of outer iterations */
 594     outeriter        += nri;
 595
 596     /* Update outer/inner flops */
 597
 598     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*311);
 599 }
 600 /*
 601  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_c
 602  * Electrostatics interaction: ReactionField
 603  * VdW interaction:            LennardJones
 604  * Geometry:                   Water4-Water4
 605  * Calculate force/pot:        Force
 606  */
 607 void
 608 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_c
 609                     (t_nblist                    * gmx_restrict       nlist,
 610                      rvec                        * gmx_restrict          xx,
 611                      rvec                        * gmx_restrict          ff,
 612                      t_forcerec                  * gmx_restrict          fr,
 613                      t_mdatoms                   * gmx_restrict     mdatoms,
 614                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 615                      t_nrnb                      * gmx_restrict        nrnb)
 616 {
 617     int              i_shift_offset,i_coord_offset,j_coord_offset;
 618     int              j_index_start,j_index_end;
 619     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 620     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 621     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 622     real             *shiftvec,*fshift,*x,*f;
 623     int              vdwioffset0;
 624     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 625     int              vdwioffset1;
 626     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 627     int              vdwioffset2;
 628     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 629     int              vdwioffset3;
 630     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 631     int              vdwjidx0;
 632     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 633     int              vdwjidx1;
 634     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 635     int              vdwjidx2;
 636     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 637     int              vdwjidx3;
 638     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 639     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 640     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 641     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 642     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 643     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 644     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 645     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 646     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 647     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 648     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 649     real             velec,felec,velecsum,facel,crf,krf,krf2;
 650     real             *charge;
 651     int              nvdwtype;
 652     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 653     int              *vdwtype;
 654     real             *vdwparam;
 655
 656     x                = xx[0];
 657     f                = ff[0];
 658
 659     nri              = nlist->nri;
 660     iinr             = nlist->iinr;
 661     jindex           = nlist->jindex;
 662     jjnr             = nlist->jjnr;
 663     shiftidx         = nlist->shift;
 664     gid              = nlist->gid;
 665     shiftvec         = fr->shift_vec[0];
 666     fshift           = fr->fshift[0];
 667     facel            = fr->epsfac;
 668     charge           = mdatoms->chargeA;
 669     krf              = fr->ic->k_rf;
 670     krf2             = krf*2.0;
 671     crf              = fr->ic->c_rf;
 672     nvdwtype         = fr->ntype;
 673     vdwparam         = fr->nbfp;
 674     vdwtype          = mdatoms->typeA;
 675
 676     /* Setup water-specific parameters */
 677     inr              = nlist->iinr[0];
 678     iq1              = facel*charge[inr+1];
 679     iq2              = facel*charge[inr+2];
 680     iq3              = facel*charge[inr+3];
 681     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 682
 683     jq1              = charge[inr+1];
 684     jq2              = charge[inr+2];
 685     jq3              = charge[inr+3];
 686     vdwjidx0         = 2*vdwtype[inr+0];
 687     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 688     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 689     qq11             = iq1*jq1;
 690     qq12             = iq1*jq2;
 691     qq13             = iq1*jq3;
 692     qq21             = iq2*jq1;
 693     qq22             = iq2*jq2;
 694     qq23             = iq2*jq3;
 695     qq31             = iq3*jq1;
 696     qq32             = iq3*jq2;
 697     qq33             = iq3*jq3;
 698
 699     outeriter        = 0;
 700     inneriter        = 0;
 701
 702     /* Start outer loop over neighborlists */
 703     for(iidx=0; iidx<nri; iidx++)
 704     {
 705         /* Load shift vector for this list */
 706         i_shift_offset   = DIM*shiftidx[iidx];
 707         shX              = shiftvec[i_shift_offset+XX];
 708         shY              = shiftvec[i_shift_offset+YY];
 709         shZ              = shiftvec[i_shift_offset+ZZ];
 710
 711         /* Load limits for loop over neighbors */
 712         j_index_start    = jindex[iidx];
 713         j_index_end      = jindex[iidx+1];
 714
 715         /* Get outer coordinate index */
 716         inr              = iinr[iidx];
 717         i_coord_offset   = DIM*inr;
 718
 719         /* Load i particle coords and add shift vector */
 720         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 721         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 722         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 723         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 724         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 725         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 726         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 727         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 728         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 729         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 730         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 731         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 732
 733         fix0             = 0.0;
 734         fiy0             = 0.0;
 735         fiz0             = 0.0;
 736         fix1             = 0.0;
 737         fiy1             = 0.0;
 738         fiz1             = 0.0;
 739         fix2             = 0.0;
 740         fiy2             = 0.0;
 741         fiz2             = 0.0;
 742         fix3             = 0.0;
 743         fiy3             = 0.0;
 744         fiz3             = 0.0;
 745
 746         /* Start inner kernel loop */
 747         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 748         {
 749             /* Get j neighbor index, and coordinate index */
 750             jnr              = jjnr[jidx];
 751             j_coord_offset   = DIM*jnr;
 752
 753             /* load j atom coordinates */
 754             jx0              = x[j_coord_offset+DIM*0+XX];
 755             jy0              = x[j_coord_offset+DIM*0+YY];
 756             jz0              = x[j_coord_offset+DIM*0+ZZ];
 757             jx1              = x[j_coord_offset+DIM*1+XX];
 758             jy1              = x[j_coord_offset+DIM*1+YY];
 759             jz1              = x[j_coord_offset+DIM*1+ZZ];
 760             jx2              = x[j_coord_offset+DIM*2+XX];
 761             jy2              = x[j_coord_offset+DIM*2+YY];
 762             jz2              = x[j_coord_offset+DIM*2+ZZ];
 763             jx3              = x[j_coord_offset+DIM*3+XX];
 764             jy3              = x[j_coord_offset+DIM*3+YY];
 765             jz3              = x[j_coord_offset+DIM*3+ZZ];
 766
 767             /* Calculate displacement vector */
 768             dx00             = ix0 - jx0;
 769             dy00             = iy0 - jy0;
 770             dz00             = iz0 - jz0;
 771             dx11             = ix1 - jx1;
 772             dy11             = iy1 - jy1;
 773             dz11             = iz1 - jz1;
 774             dx12             = ix1 - jx2;
 775             dy12             = iy1 - jy2;
 776             dz12             = iz1 - jz2;
 777             dx13             = ix1 - jx3;
 778             dy13             = iy1 - jy3;
 779             dz13             = iz1 - jz3;
 780             dx21             = ix2 - jx1;
 781             dy21             = iy2 - jy1;
 782             dz21             = iz2 - jz1;
 783             dx22             = ix2 - jx2;
 784             dy22             = iy2 - jy2;
 785             dz22             = iz2 - jz2;
 786             dx23             = ix2 - jx3;
 787             dy23             = iy2 - jy3;
 788             dz23             = iz2 - jz3;
 789             dx31             = ix3 - jx1;
 790             dy31             = iy3 - jy1;
 791             dz31             = iz3 - jz1;
 792             dx32             = ix3 - jx2;
 793             dy32             = iy3 - jy2;
 794             dz32             = iz3 - jz2;
 795             dx33             = ix3 - jx3;
 796             dy33             = iy3 - jy3;
 797             dz33             = iz3 - jz3;
 798
 799             /* Calculate squared distance and things based on it */
 800             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 801             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 802             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 803             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 804             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 805             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 806             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 807             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 808             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 809             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 810
 811             rinv11           = gmx_invsqrt(rsq11);
 812             rinv12           = gmx_invsqrt(rsq12);
 813             rinv13           = gmx_invsqrt(rsq13);
 814             rinv21           = gmx_invsqrt(rsq21);
 815             rinv22           = gmx_invsqrt(rsq22);
 816             rinv23           = gmx_invsqrt(rsq23);
 817             rinv31           = gmx_invsqrt(rsq31);
 818             rinv32           = gmx_invsqrt(rsq32);
 819             rinv33           = gmx_invsqrt(rsq33);
 820
 821             rinvsq00         = 1.0/rsq00;
 822             rinvsq11         = rinv11*rinv11;
 823             rinvsq12         = rinv12*rinv12;
 824             rinvsq13         = rinv13*rinv13;
 825             rinvsq21         = rinv21*rinv21;
 826             rinvsq22         = rinv22*rinv22;
 827             rinvsq23         = rinv23*rinv23;
 828             rinvsq31         = rinv31*rinv31;
 829             rinvsq32         = rinv32*rinv32;
 830             rinvsq33         = rinv33*rinv33;
 831
 832             /**************************
 833              * CALCULATE INTERACTIONS *
 834              **************************/
 835
 836             /* LENNARD-JONES DISPERSION/REPULSION */
 837
 838             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 839             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 840
 841             fscal            = fvdw;
 842
 843             /* Calculate temporary vectorial force */
 844             tx               = fscal*dx00;
 845             ty               = fscal*dy00;
 846             tz               = fscal*dz00;
 847
 848             /* Update vectorial force */
 849             fix0            += tx;
 850             fiy0            += ty;
 851             fiz0            += tz;
 852             f[j_coord_offset+DIM*0+XX] -= tx;
 853             f[j_coord_offset+DIM*0+YY] -= ty;
 854             f[j_coord_offset+DIM*0+ZZ] -= tz;
 855
 856             /**************************
 857              * CALCULATE INTERACTIONS *
 858              **************************/
 859
 860             /* REACTION-FIELD ELECTROSTATICS */
 861             felec            = qq11*(rinv11*rinvsq11-krf2);
 862
 863             fscal            = felec;
 864
 865             /* Calculate temporary vectorial force */
 866             tx               = fscal*dx11;
 867             ty               = fscal*dy11;
 868             tz               = fscal*dz11;
 869
 870             /* Update vectorial force */
 871             fix1            += tx;
 872             fiy1            += ty;
 873             fiz1            += tz;
 874             f[j_coord_offset+DIM*1+XX] -= tx;
 875             f[j_coord_offset+DIM*1+YY] -= ty;
 876             f[j_coord_offset+DIM*1+ZZ] -= tz;
 877
 878             /**************************
 879              * CALCULATE INTERACTIONS *
 880              **************************/
 881
 882             /* REACTION-FIELD ELECTROSTATICS */
 883             felec            = qq12*(rinv12*rinvsq12-krf2);
 884
 885             fscal            = felec;
 886
 887             /* Calculate temporary vectorial force */
 888             tx               = fscal*dx12;
 889             ty               = fscal*dy12;
 890             tz               = fscal*dz12;
 891
 892             /* Update vectorial force */
 893             fix1            += tx;
 894             fiy1            += ty;
 895             fiz1            += tz;
 896             f[j_coord_offset+DIM*2+XX] -= tx;
 897             f[j_coord_offset+DIM*2+YY] -= ty;
 898             f[j_coord_offset+DIM*2+ZZ] -= tz;
 899
 900             /**************************
 901              * CALCULATE INTERACTIONS *
 902              **************************/
 903
 904             /* REACTION-FIELD ELECTROSTATICS */
 905             felec            = qq13*(rinv13*rinvsq13-krf2);
 906
 907             fscal            = felec;
 908
 909             /* Calculate temporary vectorial force */
 910             tx               = fscal*dx13;
 911             ty               = fscal*dy13;
 912             tz               = fscal*dz13;
 913
 914             /* Update vectorial force */
 915             fix1            += tx;
 916             fiy1            += ty;
 917             fiz1            += tz;
 918             f[j_coord_offset+DIM*3+XX] -= tx;
 919             f[j_coord_offset+DIM*3+YY] -= ty;
 920             f[j_coord_offset+DIM*3+ZZ] -= tz;
 921
 922             /**************************
 923              * CALCULATE INTERACTIONS *
 924              **************************/
 925
 926             /* REACTION-FIELD ELECTROSTATICS */
 927             felec            = qq21*(rinv21*rinvsq21-krf2);
 928
 929             fscal            = felec;
 930
 931             /* Calculate temporary vectorial force */
 932             tx               = fscal*dx21;
 933             ty               = fscal*dy21;
 934             tz               = fscal*dz21;
 935
 936             /* Update vectorial force */
 937             fix2            += tx;
 938             fiy2            += ty;
 939             fiz2            += tz;
 940             f[j_coord_offset+DIM*1+XX] -= tx;
 941             f[j_coord_offset+DIM*1+YY] -= ty;
 942             f[j_coord_offset+DIM*1+ZZ] -= tz;
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             /* REACTION-FIELD ELECTROSTATICS */
 949             felec            = qq22*(rinv22*rinvsq22-krf2);
 950
 951             fscal            = felec;
 952
 953             /* Calculate temporary vectorial force */
 954             tx               = fscal*dx22;
 955             ty               = fscal*dy22;
 956             tz               = fscal*dz22;
 957
 958             /* Update vectorial force */
 959             fix2            += tx;
 960             fiy2            += ty;
 961             fiz2            += tz;
 962             f[j_coord_offset+DIM*2+XX] -= tx;
 963             f[j_coord_offset+DIM*2+YY] -= ty;
 964             f[j_coord_offset+DIM*2+ZZ] -= tz;
 965
 966             /**************************
 967              * CALCULATE INTERACTIONS *
 968              **************************/
 969
 970             /* REACTION-FIELD ELECTROSTATICS */
 971             felec            = qq23*(rinv23*rinvsq23-krf2);
 972
 973             fscal            = felec;
 974
 975             /* Calculate temporary vectorial force */
 976             tx               = fscal*dx23;
 977             ty               = fscal*dy23;
 978             tz               = fscal*dz23;
 979
 980             /* Update vectorial force */
 981             fix2            += tx;
 982             fiy2            += ty;
 983             fiz2            += tz;
 984             f[j_coord_offset+DIM*3+XX] -= tx;
 985             f[j_coord_offset+DIM*3+YY] -= ty;
 986             f[j_coord_offset+DIM*3+ZZ] -= tz;
 987
 988             /**************************
 989              * CALCULATE INTERACTIONS *
 990              **************************/
 991
 992             /* REACTION-FIELD ELECTROSTATICS */
 993             felec            = qq31*(rinv31*rinvsq31-krf2);
 994
 995             fscal            = felec;
 996
 997             /* Calculate temporary vectorial force */
 998             tx               = fscal*dx31;
 999             ty               = fscal*dy31;
1000             tz               = fscal*dz31;
1001
1002             /* Update vectorial force */
1003             fix3            += tx;
1004             fiy3            += ty;
1005             fiz3            += tz;
1006             f[j_coord_offset+DIM*1+XX] -= tx;
1007             f[j_coord_offset+DIM*1+YY] -= ty;
1008             f[j_coord_offset+DIM*1+ZZ] -= tz;
1009
1010             /**************************
1011              * CALCULATE INTERACTIONS *
1012              **************************/
1013
1014             /* REACTION-FIELD ELECTROSTATICS */
1015             felec            = qq32*(rinv32*rinvsq32-krf2);
1016
1017             fscal            = felec;
1018
1019             /* Calculate temporary vectorial force */
1020             tx               = fscal*dx32;
1021             ty               = fscal*dy32;
1022             tz               = fscal*dz32;
1023
1024             /* Update vectorial force */
1025             fix3            += tx;
1026             fiy3            += ty;
1027             fiz3            += tz;
1028             f[j_coord_offset+DIM*2+XX] -= tx;
1029             f[j_coord_offset+DIM*2+YY] -= ty;
1030             f[j_coord_offset+DIM*2+ZZ] -= tz;
1031
1032             /**************************
1033              * CALCULATE INTERACTIONS *
1034              **************************/
1035
1036             /* REACTION-FIELD ELECTROSTATICS */
1037             felec            = qq33*(rinv33*rinvsq33-krf2);
1038
1039             fscal            = felec;
1040
1041             /* Calculate temporary vectorial force */
1042             tx               = fscal*dx33;
1043             ty               = fscal*dy33;
1044             tz               = fscal*dz33;
1045
1046             /* Update vectorial force */
1047             fix3            += tx;
1048             fiy3            += ty;
1049             fiz3            += tz;
1050             f[j_coord_offset+DIM*3+XX] -= tx;
1051             f[j_coord_offset+DIM*3+YY] -= ty;
1052             f[j_coord_offset+DIM*3+ZZ] -= tz;
1053
1054             /* Inner loop uses 261 flops */
1055         }
1056         /* End of innermost loop */
1057
1058         tx = ty = tz = 0;
1059         f[i_coord_offset+DIM*0+XX] += fix0;
1060         f[i_coord_offset+DIM*0+YY] += fiy0;
1061         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1062         tx                         += fix0;
1063         ty                         += fiy0;
1064         tz                         += fiz0;
1065         f[i_coord_offset+DIM*1+XX] += fix1;
1066         f[i_coord_offset+DIM*1+YY] += fiy1;
1067         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1068         tx                         += fix1;
1069         ty                         += fiy1;
1070         tz                         += fiz1;
1071         f[i_coord_offset+DIM*2+XX] += fix2;
1072         f[i_coord_offset+DIM*2+YY] += fiy2;
1073         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1074         tx                         += fix2;
1075         ty                         += fiy2;
1076         tz                         += fiz2;
1077         f[i_coord_offset+DIM*3+XX] += fix3;
1078         f[i_coord_offset+DIM*3+YY] += fiy3;
1079         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1080         tx                         += fix3;
1081         ty                         += fiy3;
1082         tz                         += fiz3;
1083         fshift[i_shift_offset+XX]  += tx;
1084         fshift[i_shift_offset+YY]  += ty;
1085         fshift[i_shift_offset+ZZ]  += tz;
1086
1087         /* Increment number of inner iterations */
1088         inneriter                  += j_index_end - j_index_start;
1089
1090         /* Outer loop uses 39 flops */
1091     }
1092
1093     /* Increment number of outer iterations */
1094     outeriter        += nri;
1095
1096     /* Update outer/inner flops */
1097
1098     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*261);
1099 }