src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_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  *
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  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_ElecRFCut_VdwCSTab_GeomW4W4_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     int              vfitab;
 105     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 106     real             *vftab;
 107
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = fr->epsfac;
 120     charge           = mdatoms->chargeA;
 121     krf              = fr->ic->k_rf;
 122     krf2             = krf*2.0;
 123     crf              = fr->ic->c_rf;
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     vftab            = kernel_data->table_vdw->data;
 129     vftabscale       = kernel_data->table_vdw->scale;
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq1              = facel*charge[inr+1];
 134     iq2              = facel*charge[inr+2];
 135     iq3              = facel*charge[inr+3];
 136     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 137
 138     jq1              = charge[inr+1];
 139     jq2              = charge[inr+2];
 140     jq3              = charge[inr+3];
 141     vdwjidx0         = 2*vdwtype[inr+0];
 142     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 143     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 144     qq11             = iq1*jq1;
 145     qq12             = iq1*jq2;
 146     qq13             = iq1*jq3;
 147     qq21             = iq2*jq1;
 148     qq22             = iq2*jq2;
 149     qq23             = iq2*jq3;
 150     qq31             = iq3*jq1;
 151     qq32             = iq3*jq2;
 152     qq33             = iq3*jq3;
 153
 154     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 155     rcutoff          = fr->rcoulomb;
 156     rcutoff2         = rcutoff*rcutoff;
 157
 158     outeriter        = 0;
 159     inneriter        = 0;
 160
 161     /* Start outer loop over neighborlists */
 162     for(iidx=0; iidx<nri; iidx++)
 163     {
 164         /* Load shift vector for this list */
 165         i_shift_offset   = DIM*shiftidx[iidx];
 166         shX              = shiftvec[i_shift_offset+XX];
 167         shY              = shiftvec[i_shift_offset+YY];
 168         shZ              = shiftvec[i_shift_offset+ZZ];
 169
 170         /* Load limits for loop over neighbors */
 171         j_index_start    = jindex[iidx];
 172         j_index_end      = jindex[iidx+1];
 173
 174         /* Get outer coordinate index */
 175         inr              = iinr[iidx];
 176         i_coord_offset   = DIM*inr;
 177
 178         /* Load i particle coords and add shift vector */
 179         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 180         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 181         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 182         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 183         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 184         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 185         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 186         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 187         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 188         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 189         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 190         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 191
 192         fix0             = 0.0;
 193         fiy0             = 0.0;
 194         fiz0             = 0.0;
 195         fix1             = 0.0;
 196         fiy1             = 0.0;
 197         fiz1             = 0.0;
 198         fix2             = 0.0;
 199         fiy2             = 0.0;
 200         fiz2             = 0.0;
 201         fix3             = 0.0;
 202         fiy3             = 0.0;
 203         fiz3             = 0.0;
 204
 205         /* Reset potential sums */
 206         velecsum         = 0.0;
 207         vvdwsum          = 0.0;
 208
 209         /* Start inner kernel loop */
 210         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 211         {
 212             /* Get j neighbor index, and coordinate index */
 213             jnr              = jjnr[jidx];
 214             j_coord_offset   = DIM*jnr;
 215
 216             /* load j atom coordinates */
 217             jx0              = x[j_coord_offset+DIM*0+XX];
 218             jy0              = x[j_coord_offset+DIM*0+YY];
 219             jz0              = x[j_coord_offset+DIM*0+ZZ];
 220             jx1              = x[j_coord_offset+DIM*1+XX];
 221             jy1              = x[j_coord_offset+DIM*1+YY];
 222             jz1              = x[j_coord_offset+DIM*1+ZZ];
 223             jx2              = x[j_coord_offset+DIM*2+XX];
 224             jy2              = x[j_coord_offset+DIM*2+YY];
 225             jz2              = x[j_coord_offset+DIM*2+ZZ];
 226             jx3              = x[j_coord_offset+DIM*3+XX];
 227             jy3              = x[j_coord_offset+DIM*3+YY];
 228             jz3              = x[j_coord_offset+DIM*3+ZZ];
 229
 230             /* Calculate displacement vector */
 231             dx00             = ix0 - jx0;
 232             dy00             = iy0 - jy0;
 233             dz00             = iz0 - jz0;
 234             dx11             = ix1 - jx1;
 235             dy11             = iy1 - jy1;
 236             dz11             = iz1 - jz1;
 237             dx12             = ix1 - jx2;
 238             dy12             = iy1 - jy2;
 239             dz12             = iz1 - jz2;
 240             dx13             = ix1 - jx3;
 241             dy13             = iy1 - jy3;
 242             dz13             = iz1 - jz3;
 243             dx21             = ix2 - jx1;
 244             dy21             = iy2 - jy1;
 245             dz21             = iz2 - jz1;
 246             dx22             = ix2 - jx2;
 247             dy22             = iy2 - jy2;
 248             dz22             = iz2 - jz2;
 249             dx23             = ix2 - jx3;
 250             dy23             = iy2 - jy3;
 251             dz23             = iz2 - jz3;
 252             dx31             = ix3 - jx1;
 253             dy31             = iy3 - jy1;
 254             dz31             = iz3 - jz1;
 255             dx32             = ix3 - jx2;
 256             dy32             = iy3 - jy2;
 257             dz32             = iz3 - jz2;
 258             dx33             = ix3 - jx3;
 259             dy33             = iy3 - jy3;
 260             dz33             = iz3 - jz3;
 261
 262             /* Calculate squared distance and things based on it */
 263             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 264             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 265             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 266             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 267             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 268             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 269             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 270             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 271             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 272             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 273
 274             rinv00           = gmx_invsqrt(rsq00);
 275             rinv11           = gmx_invsqrt(rsq11);
 276             rinv12           = gmx_invsqrt(rsq12);
 277             rinv13           = gmx_invsqrt(rsq13);
 278             rinv21           = gmx_invsqrt(rsq21);
 279             rinv22           = gmx_invsqrt(rsq22);
 280             rinv23           = gmx_invsqrt(rsq23);
 281             rinv31           = gmx_invsqrt(rsq31);
 282             rinv32           = gmx_invsqrt(rsq32);
 283             rinv33           = gmx_invsqrt(rsq33);
 284
 285             rinvsq11         = rinv11*rinv11;
 286             rinvsq12         = rinv12*rinv12;
 287             rinvsq13         = rinv13*rinv13;
 288             rinvsq21         = rinv21*rinv21;
 289             rinvsq22         = rinv22*rinv22;
 290             rinvsq23         = rinv23*rinv23;
 291             rinvsq31         = rinv31*rinv31;
 292             rinvsq32         = rinv32*rinv32;
 293             rinvsq33         = rinv33*rinv33;
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             if (rsq00<rcutoff2)
 300             {
 301
 302             r00              = rsq00*rinv00;
 303
 304             /* Calculate table index by multiplying r with table scale and truncate to integer */
 305             rt               = r00*vftabscale;
 306             vfitab           = rt;
 307             vfeps            = rt-vfitab;
 308             vfitab           = 2*4*vfitab;
 309
 310             /* CUBIC SPLINE TABLE DISPERSION */
 311             vfitab          += 0;
 312             Y                = vftab[vfitab];
 313             F                = vftab[vfitab+1];
 314             Geps             = vfeps*vftab[vfitab+2];
 315             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 316             Fp               = F+Geps+Heps2;
 317             VV               = Y+vfeps*Fp;
 318             vvdw6            = c6_00*VV;
 319             FF               = Fp+Geps+2.0*Heps2;
 320             fvdw6            = c6_00*FF;
 321
 322             /* CUBIC SPLINE TABLE REPULSION */
 323             Y                = vftab[vfitab+4];
 324             F                = vftab[vfitab+5];
 325             Geps             = vfeps*vftab[vfitab+6];
 326             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 327             Fp               = F+Geps+Heps2;
 328             VV               = Y+vfeps*Fp;
 329             vvdw12           = c12_00*VV;
 330             FF               = Fp+Geps+2.0*Heps2;
 331             fvdw12           = c12_00*FF;
 332             vvdw             = vvdw12+vvdw6;
 333             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 334
 335             /* Update potential sums from outer loop */
 336             vvdwsum         += vvdw;
 337
 338             fscal            = fvdw;
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = fscal*dx00;
 342             ty               = fscal*dy00;
 343             tz               = fscal*dz00;
 344
 345             /* Update vectorial force */
 346             fix0            += tx;
 347             fiy0            += ty;
 348             fiz0            += tz;
 349             f[j_coord_offset+DIM*0+XX] -= tx;
 350             f[j_coord_offset+DIM*0+YY] -= ty;
 351             f[j_coord_offset+DIM*0+ZZ] -= tz;
 352
 353             }
 354
 355             /**************************
 356              * CALCULATE INTERACTIONS *
 357              **************************/
 358
 359             if (rsq11<rcutoff2)
 360             {
 361
 362             /* REACTION-FIELD ELECTROSTATICS */
 363             velec            = qq11*(rinv11+krf*rsq11-crf);
 364             felec            = qq11*(rinv11*rinvsq11-krf2);
 365
 366             /* Update potential sums from outer loop */
 367             velecsum        += velec;
 368
 369             fscal            = felec;
 370
 371             /* Calculate temporary vectorial force */
 372             tx               = fscal*dx11;
 373             ty               = fscal*dy11;
 374             tz               = fscal*dz11;
 375
 376             /* Update vectorial force */
 377             fix1            += tx;
 378             fiy1            += ty;
 379             fiz1            += tz;
 380             f[j_coord_offset+DIM*1+XX] -= tx;
 381             f[j_coord_offset+DIM*1+YY] -= ty;
 382             f[j_coord_offset+DIM*1+ZZ] -= tz;
 383
 384             }
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             if (rsq12<rcutoff2)
 391             {
 392
 393             /* REACTION-FIELD ELECTROSTATICS */
 394             velec            = qq12*(rinv12+krf*rsq12-crf);
 395             felec            = qq12*(rinv12*rinvsq12-krf2);
 396
 397             /* Update potential sums from outer loop */
 398             velecsum        += velec;
 399
 400             fscal            = felec;
 401
 402             /* Calculate temporary vectorial force */
 403             tx               = fscal*dx12;
 404             ty               = fscal*dy12;
 405             tz               = fscal*dz12;
 406
 407             /* Update vectorial force */
 408             fix1            += tx;
 409             fiy1            += ty;
 410             fiz1            += tz;
 411             f[j_coord_offset+DIM*2+XX] -= tx;
 412             f[j_coord_offset+DIM*2+YY] -= ty;
 413             f[j_coord_offset+DIM*2+ZZ] -= tz;
 414
 415             }
 416
 417             /**************************
 418              * CALCULATE INTERACTIONS *
 419              **************************/
 420
 421             if (rsq13<rcutoff2)
 422             {
 423
 424             /* REACTION-FIELD ELECTROSTATICS */
 425             velec            = qq13*(rinv13+krf*rsq13-crf);
 426             felec            = qq13*(rinv13*rinvsq13-krf2);
 427
 428             /* Update potential sums from outer loop */
 429             velecsum        += velec;
 430
 431             fscal            = felec;
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = fscal*dx13;
 435             ty               = fscal*dy13;
 436             tz               = fscal*dz13;
 437
 438             /* Update vectorial force */
 439             fix1            += tx;
 440             fiy1            += ty;
 441             fiz1            += tz;
 442             f[j_coord_offset+DIM*3+XX] -= tx;
 443             f[j_coord_offset+DIM*3+YY] -= ty;
 444             f[j_coord_offset+DIM*3+ZZ] -= tz;
 445
 446             }
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             if (rsq21<rcutoff2)
 453             {
 454
 455             /* REACTION-FIELD ELECTROSTATICS */
 456             velec            = qq21*(rinv21+krf*rsq21-crf);
 457             felec            = qq21*(rinv21*rinvsq21-krf2);
 458
 459             /* Update potential sums from outer loop */
 460             velecsum        += velec;
 461
 462             fscal            = felec;
 463
 464             /* Calculate temporary vectorial force */
 465             tx               = fscal*dx21;
 466             ty               = fscal*dy21;
 467             tz               = fscal*dz21;
 468
 469             /* Update vectorial force */
 470             fix2            += tx;
 471             fiy2            += ty;
 472             fiz2            += tz;
 473             f[j_coord_offset+DIM*1+XX] -= tx;
 474             f[j_coord_offset+DIM*1+YY] -= ty;
 475             f[j_coord_offset+DIM*1+ZZ] -= tz;
 476
 477             }
 478
 479             /**************************
 480              * CALCULATE INTERACTIONS *
 481              **************************/
 482
 483             if (rsq22<rcutoff2)
 484             {
 485
 486             /* REACTION-FIELD ELECTROSTATICS */
 487             velec            = qq22*(rinv22+krf*rsq22-crf);
 488             felec            = qq22*(rinv22*rinvsq22-krf2);
 489
 490             /* Update potential sums from outer loop */
 491             velecsum        += velec;
 492
 493             fscal            = felec;
 494
 495             /* Calculate temporary vectorial force */
 496             tx               = fscal*dx22;
 497             ty               = fscal*dy22;
 498             tz               = fscal*dz22;
 499
 500             /* Update vectorial force */
 501             fix2            += tx;
 502             fiy2            += ty;
 503             fiz2            += tz;
 504             f[j_coord_offset+DIM*2+XX] -= tx;
 505             f[j_coord_offset+DIM*2+YY] -= ty;
 506             f[j_coord_offset+DIM*2+ZZ] -= tz;
 507
 508             }
 509
 510             /**************************
 511              * CALCULATE INTERACTIONS *
 512              **************************/
 513
 514             if (rsq23<rcutoff2)
 515             {
 516
 517             /* REACTION-FIELD ELECTROSTATICS */
 518             velec            = qq23*(rinv23+krf*rsq23-crf);
 519             felec            = qq23*(rinv23*rinvsq23-krf2);
 520
 521             /* Update potential sums from outer loop */
 522             velecsum        += velec;
 523
 524             fscal            = felec;
 525
 526             /* Calculate temporary vectorial force */
 527             tx               = fscal*dx23;
 528             ty               = fscal*dy23;
 529             tz               = fscal*dz23;
 530
 531             /* Update vectorial force */
 532             fix2            += tx;
 533             fiy2            += ty;
 534             fiz2            += tz;
 535             f[j_coord_offset+DIM*3+XX] -= tx;
 536             f[j_coord_offset+DIM*3+YY] -= ty;
 537             f[j_coord_offset+DIM*3+ZZ] -= tz;
 538
 539             }
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             if (rsq31<rcutoff2)
 546             {
 547
 548             /* REACTION-FIELD ELECTROSTATICS */
 549             velec            = qq31*(rinv31+krf*rsq31-crf);
 550             felec            = qq31*(rinv31*rinvsq31-krf2);
 551
 552             /* Update potential sums from outer loop */
 553             velecsum        += velec;
 554
 555             fscal            = felec;
 556
 557             /* Calculate temporary vectorial force */
 558             tx               = fscal*dx31;
 559             ty               = fscal*dy31;
 560             tz               = fscal*dz31;
 561
 562             /* Update vectorial force */
 563             fix3            += tx;
 564             fiy3            += ty;
 565             fiz3            += tz;
 566             f[j_coord_offset+DIM*1+XX] -= tx;
 567             f[j_coord_offset+DIM*1+YY] -= ty;
 568             f[j_coord_offset+DIM*1+ZZ] -= tz;
 569
 570             }
 571
 572             /**************************
 573              * CALCULATE INTERACTIONS *
 574              **************************/
 575
 576             if (rsq32<rcutoff2)
 577             {
 578
 579             /* REACTION-FIELD ELECTROSTATICS */
 580             velec            = qq32*(rinv32+krf*rsq32-crf);
 581             felec            = qq32*(rinv32*rinvsq32-krf2);
 582
 583             /* Update potential sums from outer loop */
 584             velecsum        += velec;
 585
 586             fscal            = felec;
 587
 588             /* Calculate temporary vectorial force */
 589             tx               = fscal*dx32;
 590             ty               = fscal*dy32;
 591             tz               = fscal*dz32;
 592
 593             /* Update vectorial force */
 594             fix3            += tx;
 595             fiy3            += ty;
 596             fiz3            += tz;
 597             f[j_coord_offset+DIM*2+XX] -= tx;
 598             f[j_coord_offset+DIM*2+YY] -= ty;
 599             f[j_coord_offset+DIM*2+ZZ] -= tz;
 600
 601             }
 602
 603             /**************************
 604              * CALCULATE INTERACTIONS *
 605              **************************/
 606
 607             if (rsq33<rcutoff2)
 608             {
 609
 610             /* REACTION-FIELD ELECTROSTATICS */
 611             velec            = qq33*(rinv33+krf*rsq33-crf);
 612             felec            = qq33*(rinv33*rinvsq33-krf2);
 613
 614             /* Update potential sums from outer loop */
 615             velecsum        += velec;
 616
 617             fscal            = felec;
 618
 619             /* Calculate temporary vectorial force */
 620             tx               = fscal*dx33;
 621             ty               = fscal*dy33;
 622             tz               = fscal*dz33;
 623
 624             /* Update vectorial force */
 625             fix3            += tx;
 626             fiy3            += ty;
 627             fiz3            += tz;
 628             f[j_coord_offset+DIM*3+XX] -= tx;
 629             f[j_coord_offset+DIM*3+YY] -= ty;
 630             f[j_coord_offset+DIM*3+ZZ] -= tz;
 631
 632             }
 633
 634             /* Inner loop uses 334 flops */
 635         }
 636         /* End of innermost loop */
 637
 638         tx = ty = tz = 0;
 639         f[i_coord_offset+DIM*0+XX] += fix0;
 640         f[i_coord_offset+DIM*0+YY] += fiy0;
 641         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 642         tx                         += fix0;
 643         ty                         += fiy0;
 644         tz                         += fiz0;
 645         f[i_coord_offset+DIM*1+XX] += fix1;
 646         f[i_coord_offset+DIM*1+YY] += fiy1;
 647         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 648         tx                         += fix1;
 649         ty                         += fiy1;
 650         tz                         += fiz1;
 651         f[i_coord_offset+DIM*2+XX] += fix2;
 652         f[i_coord_offset+DIM*2+YY] += fiy2;
 653         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 654         tx                         += fix2;
 655         ty                         += fiy2;
 656         tz                         += fiz2;
 657         f[i_coord_offset+DIM*3+XX] += fix3;
 658         f[i_coord_offset+DIM*3+YY] += fiy3;
 659         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 660         tx                         += fix3;
 661         ty                         += fiy3;
 662         tz                         += fiz3;
 663         fshift[i_shift_offset+XX]  += tx;
 664         fshift[i_shift_offset+YY]  += ty;
 665         fshift[i_shift_offset+ZZ]  += tz;
 666
 667         ggid                        = gid[iidx];
 668         /* Update potential energies */
 669         kernel_data->energygrp_elec[ggid] += velecsum;
 670         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 671
 672         /* Increment number of inner iterations */
 673         inneriter                  += j_index_end - j_index_start;
 674
 675         /* Outer loop uses 41 flops */
 676     }
 677
 678     /* Increment number of outer iterations */
 679     outeriter        += nri;
 680
 681     /* Update outer/inner flops */
 682
 683     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*334);
 684 }
 685 /*
 686  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_c
 687  * Electrostatics interaction: ReactionField
 688  * VdW interaction:            CubicSplineTable
 689  * Geometry:                   Water4-Water4
 690  * Calculate force/pot:        Force
 691  */
 692 void
 693 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_c
 694                     (t_nblist                    * gmx_restrict       nlist,
 695                      rvec                        * gmx_restrict          xx,
 696                      rvec                        * gmx_restrict          ff,
 697                      t_forcerec                  * gmx_restrict          fr,
 698                      t_mdatoms                   * gmx_restrict     mdatoms,
 699                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 700                      t_nrnb                      * gmx_restrict        nrnb)
 701 {
 702     int              i_shift_offset,i_coord_offset,j_coord_offset;
 703     int              j_index_start,j_index_end;
 704     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 705     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 706     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 707     real             *shiftvec,*fshift,*x,*f;
 708     int              vdwioffset0;
 709     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 710     int              vdwioffset1;
 711     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 712     int              vdwioffset2;
 713     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 714     int              vdwioffset3;
 715     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 716     int              vdwjidx0;
 717     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 718     int              vdwjidx1;
 719     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 720     int              vdwjidx2;
 721     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 722     int              vdwjidx3;
 723     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 724     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 725     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 726     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 727     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 728     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 729     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 730     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 731     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 732     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 733     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 734     real             velec,felec,velecsum,facel,crf,krf,krf2;
 735     real             *charge;
 736     int              nvdwtype;
 737     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 738     int              *vdwtype;
 739     real             *vdwparam;
 740     int              vfitab;
 741     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 742     real             *vftab;
 743
 744     x                = xx[0];
 745     f                = ff[0];
 746
 747     nri              = nlist->nri;
 748     iinr             = nlist->iinr;
 749     jindex           = nlist->jindex;
 750     jjnr             = nlist->jjnr;
 751     shiftidx         = nlist->shift;
 752     gid              = nlist->gid;
 753     shiftvec         = fr->shift_vec[0];
 754     fshift           = fr->fshift[0];
 755     facel            = fr->epsfac;
 756     charge           = mdatoms->chargeA;
 757     krf              = fr->ic->k_rf;
 758     krf2             = krf*2.0;
 759     crf              = fr->ic->c_rf;
 760     nvdwtype         = fr->ntype;
 761     vdwparam         = fr->nbfp;
 762     vdwtype          = mdatoms->typeA;
 763
 764     vftab            = kernel_data->table_vdw->data;
 765     vftabscale       = kernel_data->table_vdw->scale;
 766
 767     /* Setup water-specific parameters */
 768     inr              = nlist->iinr[0];
 769     iq1              = facel*charge[inr+1];
 770     iq2              = facel*charge[inr+2];
 771     iq3              = facel*charge[inr+3];
 772     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 773
 774     jq1              = charge[inr+1];
 775     jq2              = charge[inr+2];
 776     jq3              = charge[inr+3];
 777     vdwjidx0         = 2*vdwtype[inr+0];
 778     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 779     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 780     qq11             = iq1*jq1;
 781     qq12             = iq1*jq2;
 782     qq13             = iq1*jq3;
 783     qq21             = iq2*jq1;
 784     qq22             = iq2*jq2;
 785     qq23             = iq2*jq3;
 786     qq31             = iq3*jq1;
 787     qq32             = iq3*jq2;
 788     qq33             = iq3*jq3;
 789
 790     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 791     rcutoff          = fr->rcoulomb;
 792     rcutoff2         = rcutoff*rcutoff;
 793
 794     outeriter        = 0;
 795     inneriter        = 0;
 796
 797     /* Start outer loop over neighborlists */
 798     for(iidx=0; iidx<nri; iidx++)
 799     {
 800         /* Load shift vector for this list */
 801         i_shift_offset   = DIM*shiftidx[iidx];
 802         shX              = shiftvec[i_shift_offset+XX];
 803         shY              = shiftvec[i_shift_offset+YY];
 804         shZ              = shiftvec[i_shift_offset+ZZ];
 805
 806         /* Load limits for loop over neighbors */
 807         j_index_start    = jindex[iidx];
 808         j_index_end      = jindex[iidx+1];
 809
 810         /* Get outer coordinate index */
 811         inr              = iinr[iidx];
 812         i_coord_offset   = DIM*inr;
 813
 814         /* Load i particle coords and add shift vector */
 815         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 816         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 817         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 818         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 819         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 820         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 821         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 822         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 823         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 824         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 825         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 826         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 827
 828         fix0             = 0.0;
 829         fiy0             = 0.0;
 830         fiz0             = 0.0;
 831         fix1             = 0.0;
 832         fiy1             = 0.0;
 833         fiz1             = 0.0;
 834         fix2             = 0.0;
 835         fiy2             = 0.0;
 836         fiz2             = 0.0;
 837         fix3             = 0.0;
 838         fiy3             = 0.0;
 839         fiz3             = 0.0;
 840
 841         /* Start inner kernel loop */
 842         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 843         {
 844             /* Get j neighbor index, and coordinate index */
 845             jnr              = jjnr[jidx];
 846             j_coord_offset   = DIM*jnr;
 847
 848             /* load j atom coordinates */
 849             jx0              = x[j_coord_offset+DIM*0+XX];
 850             jy0              = x[j_coord_offset+DIM*0+YY];
 851             jz0              = x[j_coord_offset+DIM*0+ZZ];
 852             jx1              = x[j_coord_offset+DIM*1+XX];
 853             jy1              = x[j_coord_offset+DIM*1+YY];
 854             jz1              = x[j_coord_offset+DIM*1+ZZ];
 855             jx2              = x[j_coord_offset+DIM*2+XX];
 856             jy2              = x[j_coord_offset+DIM*2+YY];
 857             jz2              = x[j_coord_offset+DIM*2+ZZ];
 858             jx3              = x[j_coord_offset+DIM*3+XX];
 859             jy3              = x[j_coord_offset+DIM*3+YY];
 860             jz3              = x[j_coord_offset+DIM*3+ZZ];
 861
 862             /* Calculate displacement vector */
 863             dx00             = ix0 - jx0;
 864             dy00             = iy0 - jy0;
 865             dz00             = iz0 - jz0;
 866             dx11             = ix1 - jx1;
 867             dy11             = iy1 - jy1;
 868             dz11             = iz1 - jz1;
 869             dx12             = ix1 - jx2;
 870             dy12             = iy1 - jy2;
 871             dz12             = iz1 - jz2;
 872             dx13             = ix1 - jx3;
 873             dy13             = iy1 - jy3;
 874             dz13             = iz1 - jz3;
 875             dx21             = ix2 - jx1;
 876             dy21             = iy2 - jy1;
 877             dz21             = iz2 - jz1;
 878             dx22             = ix2 - jx2;
 879             dy22             = iy2 - jy2;
 880             dz22             = iz2 - jz2;
 881             dx23             = ix2 - jx3;
 882             dy23             = iy2 - jy3;
 883             dz23             = iz2 - jz3;
 884             dx31             = ix3 - jx1;
 885             dy31             = iy3 - jy1;
 886             dz31             = iz3 - jz1;
 887             dx32             = ix3 - jx2;
 888             dy32             = iy3 - jy2;
 889             dz32             = iz3 - jz2;
 890             dx33             = ix3 - jx3;
 891             dy33             = iy3 - jy3;
 892             dz33             = iz3 - jz3;
 893
 894             /* Calculate squared distance and things based on it */
 895             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 896             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 897             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 898             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 899             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 900             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 901             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 902             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 903             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 904             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 905
 906             rinv00           = gmx_invsqrt(rsq00);
 907             rinv11           = gmx_invsqrt(rsq11);
 908             rinv12           = gmx_invsqrt(rsq12);
 909             rinv13           = gmx_invsqrt(rsq13);
 910             rinv21           = gmx_invsqrt(rsq21);
 911             rinv22           = gmx_invsqrt(rsq22);
 912             rinv23           = gmx_invsqrt(rsq23);
 913             rinv31           = gmx_invsqrt(rsq31);
 914             rinv32           = gmx_invsqrt(rsq32);
 915             rinv33           = gmx_invsqrt(rsq33);
 916
 917             rinvsq11         = rinv11*rinv11;
 918             rinvsq12         = rinv12*rinv12;
 919             rinvsq13         = rinv13*rinv13;
 920             rinvsq21         = rinv21*rinv21;
 921             rinvsq22         = rinv22*rinv22;
 922             rinvsq23         = rinv23*rinv23;
 923             rinvsq31         = rinv31*rinv31;
 924             rinvsq32         = rinv32*rinv32;
 925             rinvsq33         = rinv33*rinv33;
 926
 927             /**************************
 928              * CALCULATE INTERACTIONS *
 929              **************************/
 930
 931             if (rsq00<rcutoff2)
 932             {
 933
 934             r00              = rsq00*rinv00;
 935
 936             /* Calculate table index by multiplying r with table scale and truncate to integer */
 937             rt               = r00*vftabscale;
 938             vfitab           = rt;
 939             vfeps            = rt-vfitab;
 940             vfitab           = 2*4*vfitab;
 941
 942             /* CUBIC SPLINE TABLE DISPERSION */
 943             vfitab          += 0;
 944             F                = vftab[vfitab+1];
 945             Geps             = vfeps*vftab[vfitab+2];
 946             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 947             Fp               = F+Geps+Heps2;
 948             FF               = Fp+Geps+2.0*Heps2;
 949             fvdw6            = c6_00*FF;
 950
 951             /* CUBIC SPLINE TABLE REPULSION */
 952             F                = vftab[vfitab+5];
 953             Geps             = vfeps*vftab[vfitab+6];
 954             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 955             Fp               = F+Geps+Heps2;
 956             FF               = Fp+Geps+2.0*Heps2;
 957             fvdw12           = c12_00*FF;
 958             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 959
 960             fscal            = fvdw;
 961
 962             /* Calculate temporary vectorial force */
 963             tx               = fscal*dx00;
 964             ty               = fscal*dy00;
 965             tz               = fscal*dz00;
 966
 967             /* Update vectorial force */
 968             fix0            += tx;
 969             fiy0            += ty;
 970             fiz0            += tz;
 971             f[j_coord_offset+DIM*0+XX] -= tx;
 972             f[j_coord_offset+DIM*0+YY] -= ty;
 973             f[j_coord_offset+DIM*0+ZZ] -= tz;
 974
 975             }
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             if (rsq11<rcutoff2)
 982             {
 983
 984             /* REACTION-FIELD ELECTROSTATICS */
 985             felec            = qq11*(rinv11*rinvsq11-krf2);
 986
 987             fscal            = felec;
 988
 989             /* Calculate temporary vectorial force */
 990             tx               = fscal*dx11;
 991             ty               = fscal*dy11;
 992             tz               = fscal*dz11;
 993
 994             /* Update vectorial force */
 995             fix1            += tx;
 996             fiy1            += ty;
 997             fiz1            += tz;
 998             f[j_coord_offset+DIM*1+XX] -= tx;
 999             f[j_coord_offset+DIM*1+YY] -= ty;
1000             f[j_coord_offset+DIM*1+ZZ] -= tz;
1001
1002             }
1003
1004             /**************************
1005              * CALCULATE INTERACTIONS *
1006              **************************/
1007
1008             if (rsq12<rcutoff2)
1009             {
1010
1011             /* REACTION-FIELD ELECTROSTATICS */
1012             felec            = qq12*(rinv12*rinvsq12-krf2);
1013
1014             fscal            = felec;
1015
1016             /* Calculate temporary vectorial force */
1017             tx               = fscal*dx12;
1018             ty               = fscal*dy12;
1019             tz               = fscal*dz12;
1020
1021             /* Update vectorial force */
1022             fix1            += tx;
1023             fiy1            += ty;
1024             fiz1            += tz;
1025             f[j_coord_offset+DIM*2+XX] -= tx;
1026             f[j_coord_offset+DIM*2+YY] -= ty;
1027             f[j_coord_offset+DIM*2+ZZ] -= tz;
1028
1029             }
1030
1031             /**************************
1032              * CALCULATE INTERACTIONS *
1033              **************************/
1034
1035             if (rsq13<rcutoff2)
1036             {
1037
1038             /* REACTION-FIELD ELECTROSTATICS */
1039             felec            = qq13*(rinv13*rinvsq13-krf2);
1040
1041             fscal            = felec;
1042
1043             /* Calculate temporary vectorial force */
1044             tx               = fscal*dx13;
1045             ty               = fscal*dy13;
1046             tz               = fscal*dz13;
1047
1048             /* Update vectorial force */
1049             fix1            += tx;
1050             fiy1            += ty;
1051             fiz1            += tz;
1052             f[j_coord_offset+DIM*3+XX] -= tx;
1053             f[j_coord_offset+DIM*3+YY] -= ty;
1054             f[j_coord_offset+DIM*3+ZZ] -= tz;
1055
1056             }
1057
1058             /**************************
1059              * CALCULATE INTERACTIONS *
1060              **************************/
1061
1062             if (rsq21<rcutoff2)
1063             {
1064
1065             /* REACTION-FIELD ELECTROSTATICS */
1066             felec            = qq21*(rinv21*rinvsq21-krf2);
1067
1068             fscal            = felec;
1069
1070             /* Calculate temporary vectorial force */
1071             tx               = fscal*dx21;
1072             ty               = fscal*dy21;
1073             tz               = fscal*dz21;
1074
1075             /* Update vectorial force */
1076             fix2            += tx;
1077             fiy2            += ty;
1078             fiz2            += tz;
1079             f[j_coord_offset+DIM*1+XX] -= tx;
1080             f[j_coord_offset+DIM*1+YY] -= ty;
1081             f[j_coord_offset+DIM*1+ZZ] -= tz;
1082
1083             }
1084
1085             /**************************
1086              * CALCULATE INTERACTIONS *
1087              **************************/
1088
1089             if (rsq22<rcutoff2)
1090             {
1091
1092             /* REACTION-FIELD ELECTROSTATICS */
1093             felec            = qq22*(rinv22*rinvsq22-krf2);
1094
1095             fscal            = felec;
1096
1097             /* Calculate temporary vectorial force */
1098             tx               = fscal*dx22;
1099             ty               = fscal*dy22;
1100             tz               = fscal*dz22;
1101
1102             /* Update vectorial force */
1103             fix2            += tx;
1104             fiy2            += ty;
1105             fiz2            += tz;
1106             f[j_coord_offset+DIM*2+XX] -= tx;
1107             f[j_coord_offset+DIM*2+YY] -= ty;
1108             f[j_coord_offset+DIM*2+ZZ] -= tz;
1109
1110             }
1111
1112             /**************************
1113              * CALCULATE INTERACTIONS *
1114              **************************/
1115
1116             if (rsq23<rcutoff2)
1117             {
1118
1119             /* REACTION-FIELD ELECTROSTATICS */
1120             felec            = qq23*(rinv23*rinvsq23-krf2);
1121
1122             fscal            = felec;
1123
1124             /* Calculate temporary vectorial force */
1125             tx               = fscal*dx23;
1126             ty               = fscal*dy23;
1127             tz               = fscal*dz23;
1128
1129             /* Update vectorial force */
1130             fix2            += tx;
1131             fiy2            += ty;
1132             fiz2            += tz;
1133             f[j_coord_offset+DIM*3+XX] -= tx;
1134             f[j_coord_offset+DIM*3+YY] -= ty;
1135             f[j_coord_offset+DIM*3+ZZ] -= tz;
1136
1137             }
1138
1139             /**************************
1140              * CALCULATE INTERACTIONS *
1141              **************************/
1142
1143             if (rsq31<rcutoff2)
1144             {
1145
1146             /* REACTION-FIELD ELECTROSTATICS */
1147             felec            = qq31*(rinv31*rinvsq31-krf2);
1148
1149             fscal            = felec;
1150
1151             /* Calculate temporary vectorial force */
1152             tx               = fscal*dx31;
1153             ty               = fscal*dy31;
1154             tz               = fscal*dz31;
1155
1156             /* Update vectorial force */
1157             fix3            += tx;
1158             fiy3            += ty;
1159             fiz3            += tz;
1160             f[j_coord_offset+DIM*1+XX] -= tx;
1161             f[j_coord_offset+DIM*1+YY] -= ty;
1162             f[j_coord_offset+DIM*1+ZZ] -= tz;
1163
1164             }
1165
1166             /**************************
1167              * CALCULATE INTERACTIONS *
1168              **************************/
1169
1170             if (rsq32<rcutoff2)
1171             {
1172
1173             /* REACTION-FIELD ELECTROSTATICS */
1174             felec            = qq32*(rinv32*rinvsq32-krf2);
1175
1176             fscal            = felec;
1177
1178             /* Calculate temporary vectorial force */
1179             tx               = fscal*dx32;
1180             ty               = fscal*dy32;
1181             tz               = fscal*dz32;
1182
1183             /* Update vectorial force */
1184             fix3            += tx;
1185             fiy3            += ty;
1186             fiz3            += tz;
1187             f[j_coord_offset+DIM*2+XX] -= tx;
1188             f[j_coord_offset+DIM*2+YY] -= ty;
1189             f[j_coord_offset+DIM*2+ZZ] -= tz;
1190
1191             }
1192
1193             /**************************
1194              * CALCULATE INTERACTIONS *
1195              **************************/
1196
1197             if (rsq33<rcutoff2)
1198             {
1199
1200             /* REACTION-FIELD ELECTROSTATICS */
1201             felec            = qq33*(rinv33*rinvsq33-krf2);
1202
1203             fscal            = felec;
1204
1205             /* Calculate temporary vectorial force */
1206             tx               = fscal*dx33;
1207             ty               = fscal*dy33;
1208             tz               = fscal*dz33;
1209
1210             /* Update vectorial force */
1211             fix3            += tx;
1212             fiy3            += ty;
1213             fiz3            += tz;
1214             f[j_coord_offset+DIM*3+XX] -= tx;
1215             f[j_coord_offset+DIM*3+YY] -= ty;
1216             f[j_coord_offset+DIM*3+ZZ] -= tz;
1217
1218             }
1219
1220             /* Inner loop uses 281 flops */
1221         }
1222         /* End of innermost loop */
1223
1224         tx = ty = tz = 0;
1225         f[i_coord_offset+DIM*0+XX] += fix0;
1226         f[i_coord_offset+DIM*0+YY] += fiy0;
1227         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1228         tx                         += fix0;
1229         ty                         += fiy0;
1230         tz                         += fiz0;
1231         f[i_coord_offset+DIM*1+XX] += fix1;
1232         f[i_coord_offset+DIM*1+YY] += fiy1;
1233         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1234         tx                         += fix1;
1235         ty                         += fiy1;
1236         tz                         += fiz1;
1237         f[i_coord_offset+DIM*2+XX] += fix2;
1238         f[i_coord_offset+DIM*2+YY] += fiy2;
1239         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1240         tx                         += fix2;
1241         ty                         += fiy2;
1242         tz                         += fiz2;
1243         f[i_coord_offset+DIM*3+XX] += fix3;
1244         f[i_coord_offset+DIM*3+YY] += fiy3;
1245         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1246         tx                         += fix3;
1247         ty                         += fiy3;
1248         tz                         += fiz3;
1249         fshift[i_shift_offset+XX]  += tx;
1250         fshift[i_shift_offset+YY]  += ty;
1251         fshift[i_shift_offset+ZZ]  += tz;
1252
1253         /* Increment number of inner iterations */
1254         inneriter                  += j_index_end - j_index_start;
1255
1256         /* Outer loop uses 39 flops */
1257     }
1258
1259     /* Increment number of outer iterations */
1260     outeriter        += nri;
1261
1262     /* Update outer/inner flops */
1263
1264     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*281);
1265 }