src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwBham_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW4W4_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwBham_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      = 3*nvdwtype*vdwtype[inr+0];
 131
 132     jq1              = charge[inr+1];
 133     jq2              = charge[inr+2];
 134     jq3              = charge[inr+3];
 135     vdwjidx0         = 3*vdwtype[inr+0];
 136     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 137     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 138     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 139     qq11             = iq1*jq1;
 140     qq12             = iq1*jq2;
 141     qq13             = iq1*jq3;
 142     qq21             = iq2*jq1;
 143     qq22             = iq2*jq2;
 144     qq23             = iq2*jq3;
 145     qq31             = iq3*jq1;
 146     qq32             = iq3*jq2;
 147     qq33             = iq3*jq3;
 148
 149     outeriter        = 0;
 150     inneriter        = 0;
 151
 152     /* Start outer loop over neighborlists */
 153     for(iidx=0; iidx<nri; iidx++)
 154     {
 155         /* Load shift vector for this list */
 156         i_shift_offset   = DIM*shiftidx[iidx];
 157         shX              = shiftvec[i_shift_offset+XX];
 158         shY              = shiftvec[i_shift_offset+YY];
 159         shZ              = shiftvec[i_shift_offset+ZZ];
 160
 161         /* Load limits for loop over neighbors */
 162         j_index_start    = jindex[iidx];
 163         j_index_end      = jindex[iidx+1];
 164
 165         /* Get outer coordinate index */
 166         inr              = iinr[iidx];
 167         i_coord_offset   = DIM*inr;
 168
 169         /* Load i particle coords and add shift vector */
 170         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 171         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 172         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 173         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 174         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 175         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 176         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 177         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 178         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 179         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 180         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 181         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 182
 183         fix0             = 0.0;
 184         fiy0             = 0.0;
 185         fiz0             = 0.0;
 186         fix1             = 0.0;
 187         fiy1             = 0.0;
 188         fiz1             = 0.0;
 189         fix2             = 0.0;
 190         fiy2             = 0.0;
 191         fiz2             = 0.0;
 192         fix3             = 0.0;
 193         fiy3             = 0.0;
 194         fiz3             = 0.0;
 195
 196         /* Reset potential sums */
 197         velecsum         = 0.0;
 198         vvdwsum          = 0.0;
 199
 200         /* Start inner kernel loop */
 201         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 202         {
 203             /* Get j neighbor index, and coordinate index */
 204             jnr              = jjnr[jidx];
 205             j_coord_offset   = DIM*jnr;
 206
 207             /* load j atom coordinates */
 208             jx0              = x[j_coord_offset+DIM*0+XX];
 209             jy0              = x[j_coord_offset+DIM*0+YY];
 210             jz0              = x[j_coord_offset+DIM*0+ZZ];
 211             jx1              = x[j_coord_offset+DIM*1+XX];
 212             jy1              = x[j_coord_offset+DIM*1+YY];
 213             jz1              = x[j_coord_offset+DIM*1+ZZ];
 214             jx2              = x[j_coord_offset+DIM*2+XX];
 215             jy2              = x[j_coord_offset+DIM*2+YY];
 216             jz2              = x[j_coord_offset+DIM*2+ZZ];
 217             jx3              = x[j_coord_offset+DIM*3+XX];
 218             jy3              = x[j_coord_offset+DIM*3+YY];
 219             jz3              = x[j_coord_offset+DIM*3+ZZ];
 220
 221             /* Calculate displacement vector */
 222             dx00             = ix0 - jx0;
 223             dy00             = iy0 - jy0;
 224             dz00             = iz0 - jz0;
 225             dx11             = ix1 - jx1;
 226             dy11             = iy1 - jy1;
 227             dz11             = iz1 - jz1;
 228             dx12             = ix1 - jx2;
 229             dy12             = iy1 - jy2;
 230             dz12             = iz1 - jz2;
 231             dx13             = ix1 - jx3;
 232             dy13             = iy1 - jy3;
 233             dz13             = iz1 - jz3;
 234             dx21             = ix2 - jx1;
 235             dy21             = iy2 - jy1;
 236             dz21             = iz2 - jz1;
 237             dx22             = ix2 - jx2;
 238             dy22             = iy2 - jy2;
 239             dz22             = iz2 - jz2;
 240             dx23             = ix2 - jx3;
 241             dy23             = iy2 - jy3;
 242             dz23             = iz2 - jz3;
 243             dx31             = ix3 - jx1;
 244             dy31             = iy3 - jy1;
 245             dz31             = iz3 - jz1;
 246             dx32             = ix3 - jx2;
 247             dy32             = iy3 - jy2;
 248             dz32             = iz3 - jz2;
 249             dx33             = ix3 - jx3;
 250             dy33             = iy3 - jy3;
 251             dz33             = iz3 - jz3;
 252
 253             /* Calculate squared distance and things based on it */
 254             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 255             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 256             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 257             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 258             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 259             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 260             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 261             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 262             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 263             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 264
 265             rinv00           = gmx_invsqrt(rsq00);
 266             rinv11           = gmx_invsqrt(rsq11);
 267             rinv12           = gmx_invsqrt(rsq12);
 268             rinv13           = gmx_invsqrt(rsq13);
 269             rinv21           = gmx_invsqrt(rsq21);
 270             rinv22           = gmx_invsqrt(rsq22);
 271             rinv23           = gmx_invsqrt(rsq23);
 272             rinv31           = gmx_invsqrt(rsq31);
 273             rinv32           = gmx_invsqrt(rsq32);
 274             rinv33           = gmx_invsqrt(rsq33);
 275
 276             rinvsq00         = rinv00*rinv00;
 277             rinvsq11         = rinv11*rinv11;
 278             rinvsq12         = rinv12*rinv12;
 279             rinvsq13         = rinv13*rinv13;
 280             rinvsq21         = rinv21*rinv21;
 281             rinvsq22         = rinv22*rinv22;
 282             rinvsq23         = rinv23*rinv23;
 283             rinvsq31         = rinv31*rinv31;
 284             rinvsq32         = rinv32*rinv32;
 285             rinvsq33         = rinv33*rinv33;
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             r00              = rsq00*rinv00;
 292
 293             /* BUCKINGHAM DISPERSION/REPULSION */
 294             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 295             vvdw6            = c6_00*rinvsix;
 296             br               = cexp2_00*r00;
 297             vvdwexp          = cexp1_00*exp(-br);
 298             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 299             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 300
 301             /* Update potential sums from outer loop */
 302             vvdwsum         += vvdw;
 303
 304             fscal            = fvdw;
 305
 306             /* Calculate temporary vectorial force */
 307             tx               = fscal*dx00;
 308             ty               = fscal*dy00;
 309             tz               = fscal*dz00;
 310
 311             /* Update vectorial force */
 312             fix0            += tx;
 313             fiy0            += ty;
 314             fiz0            += tz;
 315             f[j_coord_offset+DIM*0+XX] -= tx;
 316             f[j_coord_offset+DIM*0+YY] -= ty;
 317             f[j_coord_offset+DIM*0+ZZ] -= tz;
 318
 319             /**************************
 320              * CALCULATE INTERACTIONS *
 321              **************************/
 322
 323             /* REACTION-FIELD ELECTROSTATICS */
 324             velec            = qq11*(rinv11+krf*rsq11-crf);
 325             felec            = qq11*(rinv11*rinvsq11-krf2);
 326
 327             /* Update potential sums from outer loop */
 328             velecsum        += velec;
 329
 330             fscal            = felec;
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = fscal*dx11;
 334             ty               = fscal*dy11;
 335             tz               = fscal*dz11;
 336
 337             /* Update vectorial force */
 338             fix1            += tx;
 339             fiy1            += ty;
 340             fiz1            += tz;
 341             f[j_coord_offset+DIM*1+XX] -= tx;
 342             f[j_coord_offset+DIM*1+YY] -= ty;
 343             f[j_coord_offset+DIM*1+ZZ] -= tz;
 344
 345             /**************************
 346              * CALCULATE INTERACTIONS *
 347              **************************/
 348
 349             /* REACTION-FIELD ELECTROSTATICS */
 350             velec            = qq12*(rinv12+krf*rsq12-crf);
 351             felec            = qq12*(rinv12*rinvsq12-krf2);
 352
 353             /* Update potential sums from outer loop */
 354             velecsum        += velec;
 355
 356             fscal            = felec;
 357
 358             /* Calculate temporary vectorial force */
 359             tx               = fscal*dx12;
 360             ty               = fscal*dy12;
 361             tz               = fscal*dz12;
 362
 363             /* Update vectorial force */
 364             fix1            += tx;
 365             fiy1            += ty;
 366             fiz1            += tz;
 367             f[j_coord_offset+DIM*2+XX] -= tx;
 368             f[j_coord_offset+DIM*2+YY] -= ty;
 369             f[j_coord_offset+DIM*2+ZZ] -= tz;
 370
 371             /**************************
 372              * CALCULATE INTERACTIONS *
 373              **************************/
 374
 375             /* REACTION-FIELD ELECTROSTATICS */
 376             velec            = qq13*(rinv13+krf*rsq13-crf);
 377             felec            = qq13*(rinv13*rinvsq13-krf2);
 378
 379             /* Update potential sums from outer loop */
 380             velecsum        += velec;
 381
 382             fscal            = felec;
 383
 384             /* Calculate temporary vectorial force */
 385             tx               = fscal*dx13;
 386             ty               = fscal*dy13;
 387             tz               = fscal*dz13;
 388
 389             /* Update vectorial force */
 390             fix1            += tx;
 391             fiy1            += ty;
 392             fiz1            += tz;
 393             f[j_coord_offset+DIM*3+XX] -= tx;
 394             f[j_coord_offset+DIM*3+YY] -= ty;
 395             f[j_coord_offset+DIM*3+ZZ] -= tz;
 396
 397             /**************************
 398              * CALCULATE INTERACTIONS *
 399              **************************/
 400
 401             /* REACTION-FIELD ELECTROSTATICS */
 402             velec            = qq21*(rinv21+krf*rsq21-crf);
 403             felec            = qq21*(rinv21*rinvsq21-krf2);
 404
 405             /* Update potential sums from outer loop */
 406             velecsum        += velec;
 407
 408             fscal            = felec;
 409
 410             /* Calculate temporary vectorial force */
 411             tx               = fscal*dx21;
 412             ty               = fscal*dy21;
 413             tz               = fscal*dz21;
 414
 415             /* Update vectorial force */
 416             fix2            += tx;
 417             fiy2            += ty;
 418             fiz2            += tz;
 419             f[j_coord_offset+DIM*1+XX] -= tx;
 420             f[j_coord_offset+DIM*1+YY] -= ty;
 421             f[j_coord_offset+DIM*1+ZZ] -= tz;
 422
 423             /**************************
 424              * CALCULATE INTERACTIONS *
 425              **************************/
 426
 427             /* REACTION-FIELD ELECTROSTATICS */
 428             velec            = qq22*(rinv22+krf*rsq22-crf);
 429             felec            = qq22*(rinv22*rinvsq22-krf2);
 430
 431             /* Update potential sums from outer loop */
 432             velecsum        += velec;
 433
 434             fscal            = felec;
 435
 436             /* Calculate temporary vectorial force */
 437             tx               = fscal*dx22;
 438             ty               = fscal*dy22;
 439             tz               = fscal*dz22;
 440
 441             /* Update vectorial force */
 442             fix2            += tx;
 443             fiy2            += ty;
 444             fiz2            += tz;
 445             f[j_coord_offset+DIM*2+XX] -= tx;
 446             f[j_coord_offset+DIM*2+YY] -= ty;
 447             f[j_coord_offset+DIM*2+ZZ] -= tz;
 448
 449             /**************************
 450              * CALCULATE INTERACTIONS *
 451              **************************/
 452
 453             /* REACTION-FIELD ELECTROSTATICS */
 454             velec            = qq23*(rinv23+krf*rsq23-crf);
 455             felec            = qq23*(rinv23*rinvsq23-krf2);
 456
 457             /* Update potential sums from outer loop */
 458             velecsum        += velec;
 459
 460             fscal            = felec;
 461
 462             /* Calculate temporary vectorial force */
 463             tx               = fscal*dx23;
 464             ty               = fscal*dy23;
 465             tz               = fscal*dz23;
 466
 467             /* Update vectorial force */
 468             fix2            += tx;
 469             fiy2            += ty;
 470             fiz2            += tz;
 471             f[j_coord_offset+DIM*3+XX] -= tx;
 472             f[j_coord_offset+DIM*3+YY] -= ty;
 473             f[j_coord_offset+DIM*3+ZZ] -= tz;
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             /* REACTION-FIELD ELECTROSTATICS */
 480             velec            = qq31*(rinv31+krf*rsq31-crf);
 481             felec            = qq31*(rinv31*rinvsq31-krf2);
 482
 483             /* Update potential sums from outer loop */
 484             velecsum        += velec;
 485
 486             fscal            = felec;
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = fscal*dx31;
 490             ty               = fscal*dy31;
 491             tz               = fscal*dz31;
 492
 493             /* Update vectorial force */
 494             fix3            += tx;
 495             fiy3            += ty;
 496             fiz3            += tz;
 497             f[j_coord_offset+DIM*1+XX] -= tx;
 498             f[j_coord_offset+DIM*1+YY] -= ty;
 499             f[j_coord_offset+DIM*1+ZZ] -= tz;
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             /* REACTION-FIELD ELECTROSTATICS */
 506             velec            = qq32*(rinv32+krf*rsq32-crf);
 507             felec            = qq32*(rinv32*rinvsq32-krf2);
 508
 509             /* Update potential sums from outer loop */
 510             velecsum        += velec;
 511
 512             fscal            = felec;
 513
 514             /* Calculate temporary vectorial force */
 515             tx               = fscal*dx32;
 516             ty               = fscal*dy32;
 517             tz               = fscal*dz32;
 518
 519             /* Update vectorial force */
 520             fix3            += tx;
 521             fiy3            += ty;
 522             fiz3            += tz;
 523             f[j_coord_offset+DIM*2+XX] -= tx;
 524             f[j_coord_offset+DIM*2+YY] -= ty;
 525             f[j_coord_offset+DIM*2+ZZ] -= tz;
 526
 527             /**************************
 528              * CALCULATE INTERACTIONS *
 529              **************************/
 530
 531             /* REACTION-FIELD ELECTROSTATICS */
 532             velec            = qq33*(rinv33+krf*rsq33-crf);
 533             felec            = qq33*(rinv33*rinvsq33-krf2);
 534
 535             /* Update potential sums from outer loop */
 536             velecsum        += velec;
 537
 538             fscal            = felec;
 539
 540             /* Calculate temporary vectorial force */
 541             tx               = fscal*dx33;
 542             ty               = fscal*dy33;
 543             tz               = fscal*dz33;
 544
 545             /* Update vectorial force */
 546             fix3            += tx;
 547             fiy3            += ty;
 548             fiz3            += tz;
 549             f[j_coord_offset+DIM*3+XX] -= tx;
 550             f[j_coord_offset+DIM*3+YY] -= ty;
 551             f[j_coord_offset+DIM*3+ZZ] -= tz;
 552
 553             /* Inner loop uses 340 flops */
 554         }
 555         /* End of innermost loop */
 556
 557         tx = ty = tz = 0;
 558         f[i_coord_offset+DIM*0+XX] += fix0;
 559         f[i_coord_offset+DIM*0+YY] += fiy0;
 560         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 561         tx                         += fix0;
 562         ty                         += fiy0;
 563         tz                         += fiz0;
 564         f[i_coord_offset+DIM*1+XX] += fix1;
 565         f[i_coord_offset+DIM*1+YY] += fiy1;
 566         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 567         tx                         += fix1;
 568         ty                         += fiy1;
 569         tz                         += fiz1;
 570         f[i_coord_offset+DIM*2+XX] += fix2;
 571         f[i_coord_offset+DIM*2+YY] += fiy2;
 572         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 573         tx                         += fix2;
 574         ty                         += fiy2;
 575         tz                         += fiz2;
 576         f[i_coord_offset+DIM*3+XX] += fix3;
 577         f[i_coord_offset+DIM*3+YY] += fiy3;
 578         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 579         tx                         += fix3;
 580         ty                         += fiy3;
 581         tz                         += fiz3;
 582         fshift[i_shift_offset+XX]  += tx;
 583         fshift[i_shift_offset+YY]  += ty;
 584         fshift[i_shift_offset+ZZ]  += tz;
 585
 586         ggid                        = gid[iidx];
 587         /* Update potential energies */
 588         kernel_data->energygrp_elec[ggid] += velecsum;
 589         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 590
 591         /* Increment number of inner iterations */
 592         inneriter                  += j_index_end - j_index_start;
 593
 594         /* Outer loop uses 41 flops */
 595     }
 596
 597     /* Increment number of outer iterations */
 598     outeriter        += nri;
 599
 600     /* Update outer/inner flops */
 601
 602     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*340);
 603 }
 604 /*
 605  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW4W4_F_c
 606  * Electrostatics interaction: ReactionField
 607  * VdW interaction:            Buckingham
 608  * Geometry:                   Water4-Water4
 609  * Calculate force/pot:        Force
 610  */
 611 void
 612 nb_kernel_ElecRF_VdwBham_GeomW4W4_F_c
 613                     (t_nblist                    * gmx_restrict       nlist,
 614                      rvec                        * gmx_restrict          xx,
 615                      rvec                        * gmx_restrict          ff,
 616                      t_forcerec                  * gmx_restrict          fr,
 617                      t_mdatoms                   * gmx_restrict     mdatoms,
 618                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 619                      t_nrnb                      * gmx_restrict        nrnb)
 620 {
 621     int              i_shift_offset,i_coord_offset,j_coord_offset;
 622     int              j_index_start,j_index_end;
 623     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 624     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 625     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 626     real             *shiftvec,*fshift,*x,*f;
 627     int              vdwioffset0;
 628     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 629     int              vdwioffset1;
 630     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 631     int              vdwioffset2;
 632     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 633     int              vdwioffset3;
 634     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 635     int              vdwjidx0;
 636     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 637     int              vdwjidx1;
 638     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 639     int              vdwjidx2;
 640     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 641     int              vdwjidx3;
 642     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 643     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 644     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 645     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 646     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 647     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 648     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 649     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 650     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 651     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 652     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 653     real             velec,felec,velecsum,facel,crf,krf,krf2;
 654     real             *charge;
 655     int              nvdwtype;
 656     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 657     int              *vdwtype;
 658     real             *vdwparam;
 659
 660     x                = xx[0];
 661     f                = ff[0];
 662
 663     nri              = nlist->nri;
 664     iinr             = nlist->iinr;
 665     jindex           = nlist->jindex;
 666     jjnr             = nlist->jjnr;
 667     shiftidx         = nlist->shift;
 668     gid              = nlist->gid;
 669     shiftvec         = fr->shift_vec[0];
 670     fshift           = fr->fshift[0];
 671     facel            = fr->epsfac;
 672     charge           = mdatoms->chargeA;
 673     krf              = fr->ic->k_rf;
 674     krf2             = krf*2.0;
 675     crf              = fr->ic->c_rf;
 676     nvdwtype         = fr->ntype;
 677     vdwparam         = fr->nbfp;
 678     vdwtype          = mdatoms->typeA;
 679
 680     /* Setup water-specific parameters */
 681     inr              = nlist->iinr[0];
 682     iq1              = facel*charge[inr+1];
 683     iq2              = facel*charge[inr+2];
 684     iq3              = facel*charge[inr+3];
 685     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 686
 687     jq1              = charge[inr+1];
 688     jq2              = charge[inr+2];
 689     jq3              = charge[inr+3];
 690     vdwjidx0         = 3*vdwtype[inr+0];
 691     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 692     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 693     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 694     qq11             = iq1*jq1;
 695     qq12             = iq1*jq2;
 696     qq13             = iq1*jq3;
 697     qq21             = iq2*jq1;
 698     qq22             = iq2*jq2;
 699     qq23             = iq2*jq3;
 700     qq31             = iq3*jq1;
 701     qq32             = iq3*jq2;
 702     qq33             = iq3*jq3;
 703
 704     outeriter        = 0;
 705     inneriter        = 0;
 706
 707     /* Start outer loop over neighborlists */
 708     for(iidx=0; iidx<nri; iidx++)
 709     {
 710         /* Load shift vector for this list */
 711         i_shift_offset   = DIM*shiftidx[iidx];
 712         shX              = shiftvec[i_shift_offset+XX];
 713         shY              = shiftvec[i_shift_offset+YY];
 714         shZ              = shiftvec[i_shift_offset+ZZ];
 715
 716         /* Load limits for loop over neighbors */
 717         j_index_start    = jindex[iidx];
 718         j_index_end      = jindex[iidx+1];
 719
 720         /* Get outer coordinate index */
 721         inr              = iinr[iidx];
 722         i_coord_offset   = DIM*inr;
 723
 724         /* Load i particle coords and add shift vector */
 725         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 726         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 727         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 728         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 729         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 730         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 731         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 732         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 733         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 734         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 735         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 736         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 737
 738         fix0             = 0.0;
 739         fiy0             = 0.0;
 740         fiz0             = 0.0;
 741         fix1             = 0.0;
 742         fiy1             = 0.0;
 743         fiz1             = 0.0;
 744         fix2             = 0.0;
 745         fiy2             = 0.0;
 746         fiz2             = 0.0;
 747         fix3             = 0.0;
 748         fiy3             = 0.0;
 749         fiz3             = 0.0;
 750
 751         /* Start inner kernel loop */
 752         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 753         {
 754             /* Get j neighbor index, and coordinate index */
 755             jnr              = jjnr[jidx];
 756             j_coord_offset   = DIM*jnr;
 757
 758             /* load j atom coordinates */
 759             jx0              = x[j_coord_offset+DIM*0+XX];
 760             jy0              = x[j_coord_offset+DIM*0+YY];
 761             jz0              = x[j_coord_offset+DIM*0+ZZ];
 762             jx1              = x[j_coord_offset+DIM*1+XX];
 763             jy1              = x[j_coord_offset+DIM*1+YY];
 764             jz1              = x[j_coord_offset+DIM*1+ZZ];
 765             jx2              = x[j_coord_offset+DIM*2+XX];
 766             jy2              = x[j_coord_offset+DIM*2+YY];
 767             jz2              = x[j_coord_offset+DIM*2+ZZ];
 768             jx3              = x[j_coord_offset+DIM*3+XX];
 769             jy3              = x[j_coord_offset+DIM*3+YY];
 770             jz3              = x[j_coord_offset+DIM*3+ZZ];
 771
 772             /* Calculate displacement vector */
 773             dx00             = ix0 - jx0;
 774             dy00             = iy0 - jy0;
 775             dz00             = iz0 - jz0;
 776             dx11             = ix1 - jx1;
 777             dy11             = iy1 - jy1;
 778             dz11             = iz1 - jz1;
 779             dx12             = ix1 - jx2;
 780             dy12             = iy1 - jy2;
 781             dz12             = iz1 - jz2;
 782             dx13             = ix1 - jx3;
 783             dy13             = iy1 - jy3;
 784             dz13             = iz1 - jz3;
 785             dx21             = ix2 - jx1;
 786             dy21             = iy2 - jy1;
 787             dz21             = iz2 - jz1;
 788             dx22             = ix2 - jx2;
 789             dy22             = iy2 - jy2;
 790             dz22             = iz2 - jz2;
 791             dx23             = ix2 - jx3;
 792             dy23             = iy2 - jy3;
 793             dz23             = iz2 - jz3;
 794             dx31             = ix3 - jx1;
 795             dy31             = iy3 - jy1;
 796             dz31             = iz3 - jz1;
 797             dx32             = ix3 - jx2;
 798             dy32             = iy3 - jy2;
 799             dz32             = iz3 - jz2;
 800             dx33             = ix3 - jx3;
 801             dy33             = iy3 - jy3;
 802             dz33             = iz3 - jz3;
 803
 804             /* Calculate squared distance and things based on it */
 805             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 806             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 807             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 808             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 809             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 810             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 811             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 812             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 813             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 814             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 815
 816             rinv00           = gmx_invsqrt(rsq00);
 817             rinv11           = gmx_invsqrt(rsq11);
 818             rinv12           = gmx_invsqrt(rsq12);
 819             rinv13           = gmx_invsqrt(rsq13);
 820             rinv21           = gmx_invsqrt(rsq21);
 821             rinv22           = gmx_invsqrt(rsq22);
 822             rinv23           = gmx_invsqrt(rsq23);
 823             rinv31           = gmx_invsqrt(rsq31);
 824             rinv32           = gmx_invsqrt(rsq32);
 825             rinv33           = gmx_invsqrt(rsq33);
 826
 827             rinvsq00         = rinv00*rinv00;
 828             rinvsq11         = rinv11*rinv11;
 829             rinvsq12         = rinv12*rinv12;
 830             rinvsq13         = rinv13*rinv13;
 831             rinvsq21         = rinv21*rinv21;
 832             rinvsq22         = rinv22*rinv22;
 833             rinvsq23         = rinv23*rinv23;
 834             rinvsq31         = rinv31*rinv31;
 835             rinvsq32         = rinv32*rinv32;
 836             rinvsq33         = rinv33*rinv33;
 837
 838             /**************************
 839              * CALCULATE INTERACTIONS *
 840              **************************/
 841
 842             r00              = rsq00*rinv00;
 843
 844             /* BUCKINGHAM DISPERSION/REPULSION */
 845             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 846             vvdw6            = c6_00*rinvsix;
 847             br               = cexp2_00*r00;
 848             vvdwexp          = cexp1_00*exp(-br);
 849             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 850
 851             fscal            = fvdw;
 852
 853             /* Calculate temporary vectorial force */
 854             tx               = fscal*dx00;
 855             ty               = fscal*dy00;
 856             tz               = fscal*dz00;
 857
 858             /* Update vectorial force */
 859             fix0            += tx;
 860             fiy0            += ty;
 861             fiz0            += tz;
 862             f[j_coord_offset+DIM*0+XX] -= tx;
 863             f[j_coord_offset+DIM*0+YY] -= ty;
 864             f[j_coord_offset+DIM*0+ZZ] -= tz;
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             /* REACTION-FIELD ELECTROSTATICS */
 871             felec            = qq11*(rinv11*rinvsq11-krf2);
 872
 873             fscal            = felec;
 874
 875             /* Calculate temporary vectorial force */
 876             tx               = fscal*dx11;
 877             ty               = fscal*dy11;
 878             tz               = fscal*dz11;
 879
 880             /* Update vectorial force */
 881             fix1            += tx;
 882             fiy1            += ty;
 883             fiz1            += tz;
 884             f[j_coord_offset+DIM*1+XX] -= tx;
 885             f[j_coord_offset+DIM*1+YY] -= ty;
 886             f[j_coord_offset+DIM*1+ZZ] -= tz;
 887
 888             /**************************
 889              * CALCULATE INTERACTIONS *
 890              **************************/
 891
 892             /* REACTION-FIELD ELECTROSTATICS */
 893             felec            = qq12*(rinv12*rinvsq12-krf2);
 894
 895             fscal            = felec;
 896
 897             /* Calculate temporary vectorial force */
 898             tx               = fscal*dx12;
 899             ty               = fscal*dy12;
 900             tz               = fscal*dz12;
 901
 902             /* Update vectorial force */
 903             fix1            += tx;
 904             fiy1            += ty;
 905             fiz1            += tz;
 906             f[j_coord_offset+DIM*2+XX] -= tx;
 907             f[j_coord_offset+DIM*2+YY] -= ty;
 908             f[j_coord_offset+DIM*2+ZZ] -= tz;
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             /* REACTION-FIELD ELECTROSTATICS */
 915             felec            = qq13*(rinv13*rinvsq13-krf2);
 916
 917             fscal            = felec;
 918
 919             /* Calculate temporary vectorial force */
 920             tx               = fscal*dx13;
 921             ty               = fscal*dy13;
 922             tz               = fscal*dz13;
 923
 924             /* Update vectorial force */
 925             fix1            += tx;
 926             fiy1            += ty;
 927             fiz1            += tz;
 928             f[j_coord_offset+DIM*3+XX] -= tx;
 929             f[j_coord_offset+DIM*3+YY] -= ty;
 930             f[j_coord_offset+DIM*3+ZZ] -= tz;
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             /* REACTION-FIELD ELECTROSTATICS */
 937             felec            = qq21*(rinv21*rinvsq21-krf2);
 938
 939             fscal            = felec;
 940
 941             /* Calculate temporary vectorial force */
 942             tx               = fscal*dx21;
 943             ty               = fscal*dy21;
 944             tz               = fscal*dz21;
 945
 946             /* Update vectorial force */
 947             fix2            += tx;
 948             fiy2            += ty;
 949             fiz2            += tz;
 950             f[j_coord_offset+DIM*1+XX] -= tx;
 951             f[j_coord_offset+DIM*1+YY] -= ty;
 952             f[j_coord_offset+DIM*1+ZZ] -= tz;
 953
 954             /**************************
 955              * CALCULATE INTERACTIONS *
 956              **************************/
 957
 958             /* REACTION-FIELD ELECTROSTATICS */
 959             felec            = qq22*(rinv22*rinvsq22-krf2);
 960
 961             fscal            = felec;
 962
 963             /* Calculate temporary vectorial force */
 964             tx               = fscal*dx22;
 965             ty               = fscal*dy22;
 966             tz               = fscal*dz22;
 967
 968             /* Update vectorial force */
 969             fix2            += tx;
 970             fiy2            += ty;
 971             fiz2            += tz;
 972             f[j_coord_offset+DIM*2+XX] -= tx;
 973             f[j_coord_offset+DIM*2+YY] -= ty;
 974             f[j_coord_offset+DIM*2+ZZ] -= tz;
 975
 976             /**************************
 977              * CALCULATE INTERACTIONS *
 978              **************************/
 979
 980             /* REACTION-FIELD ELECTROSTATICS */
 981             felec            = qq23*(rinv23*rinvsq23-krf2);
 982
 983             fscal            = felec;
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = fscal*dx23;
 987             ty               = fscal*dy23;
 988             tz               = fscal*dz23;
 989
 990             /* Update vectorial force */
 991             fix2            += tx;
 992             fiy2            += ty;
 993             fiz2            += tz;
 994             f[j_coord_offset+DIM*3+XX] -= tx;
 995             f[j_coord_offset+DIM*3+YY] -= ty;
 996             f[j_coord_offset+DIM*3+ZZ] -= tz;
 997
 998             /**************************
 999              * CALCULATE INTERACTIONS *
1000              **************************/
1001
1002             /* REACTION-FIELD ELECTROSTATICS */
1003             felec            = qq31*(rinv31*rinvsq31-krf2);
1004
1005             fscal            = felec;
1006
1007             /* Calculate temporary vectorial force */
1008             tx               = fscal*dx31;
1009             ty               = fscal*dy31;
1010             tz               = fscal*dz31;
1011
1012             /* Update vectorial force */
1013             fix3            += tx;
1014             fiy3            += ty;
1015             fiz3            += tz;
1016             f[j_coord_offset+DIM*1+XX] -= tx;
1017             f[j_coord_offset+DIM*1+YY] -= ty;
1018             f[j_coord_offset+DIM*1+ZZ] -= tz;
1019
1020             /**************************
1021              * CALCULATE INTERACTIONS *
1022              **************************/
1023
1024             /* REACTION-FIELD ELECTROSTATICS */
1025             felec            = qq32*(rinv32*rinvsq32-krf2);
1026
1027             fscal            = felec;
1028
1029             /* Calculate temporary vectorial force */
1030             tx               = fscal*dx32;
1031             ty               = fscal*dy32;
1032             tz               = fscal*dz32;
1033
1034             /* Update vectorial force */
1035             fix3            += tx;
1036             fiy3            += ty;
1037             fiz3            += tz;
1038             f[j_coord_offset+DIM*2+XX] -= tx;
1039             f[j_coord_offset+DIM*2+YY] -= ty;
1040             f[j_coord_offset+DIM*2+ZZ] -= tz;
1041
1042             /**************************
1043              * CALCULATE INTERACTIONS *
1044              **************************/
1045
1046             /* REACTION-FIELD ELECTROSTATICS */
1047             felec            = qq33*(rinv33*rinvsq33-krf2);
1048
1049             fscal            = felec;
1050
1051             /* Calculate temporary vectorial force */
1052             tx               = fscal*dx33;
1053             ty               = fscal*dy33;
1054             tz               = fscal*dz33;
1055
1056             /* Update vectorial force */
1057             fix3            += tx;
1058             fiy3            += ty;
1059             fiz3            += tz;
1060             f[j_coord_offset+DIM*3+XX] -= tx;
1061             f[j_coord_offset+DIM*3+YY] -= ty;
1062             f[j_coord_offset+DIM*3+ZZ] -= tz;
1063
1064             /* Inner loop uses 292 flops */
1065         }
1066         /* End of innermost loop */
1067
1068         tx = ty = tz = 0;
1069         f[i_coord_offset+DIM*0+XX] += fix0;
1070         f[i_coord_offset+DIM*0+YY] += fiy0;
1071         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1072         tx                         += fix0;
1073         ty                         += fiy0;
1074         tz                         += fiz0;
1075         f[i_coord_offset+DIM*1+XX] += fix1;
1076         f[i_coord_offset+DIM*1+YY] += fiy1;
1077         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1078         tx                         += fix1;
1079         ty                         += fiy1;
1080         tz                         += fiz1;
1081         f[i_coord_offset+DIM*2+XX] += fix2;
1082         f[i_coord_offset+DIM*2+YY] += fiy2;
1083         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1084         tx                         += fix2;
1085         ty                         += fiy2;
1086         tz                         += fiz2;
1087         f[i_coord_offset+DIM*3+XX] += fix3;
1088         f[i_coord_offset+DIM*3+YY] += fiy3;
1089         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1090         tx                         += fix3;
1091         ty                         += fiy3;
1092         tz                         += fiz3;
1093         fshift[i_shift_offset+XX]  += tx;
1094         fshift[i_shift_offset+YY]  += ty;
1095         fshift[i_shift_offset+ZZ]  += tz;
1096
1097         /* Increment number of inner iterations */
1098         inneriter                  += j_index_end - j_index_start;
1099
1100         /* Outer loop uses 39 flops */
1101     }
1102
1103     /* Increment number of outer iterations */
1104     outeriter        += nri;
1105
1106     /* Update outer/inner flops */
1107
1108     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*292);
1109 }