src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_GeomW3W3_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW3W3_VF_c
  35  * Electrostatics interaction: CubicSplineTable
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCSTab_VdwBham_GeomW3W3_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     int              vdwjidx1;
  65     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  66     int              vdwjidx2;
  67     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  68     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  69     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  70     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  71     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  72     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  73     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  74     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  75     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  76     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     int              vfitab;
  84     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  85     real             *vftab;
  86
  87     x                = xx[0];
  88     f                = ff[0];
  89
  90     nri              = nlist->nri;
  91     iinr             = nlist->iinr;
  92     jindex           = nlist->jindex;
  93     jjnr             = nlist->jjnr;
  94     shiftidx         = nlist->shift;
  95     gid              = nlist->gid;
  96     shiftvec         = fr->shift_vec[0];
  97     fshift           = fr->fshift[0];
  98     facel            = fr->epsfac;
  99     charge           = mdatoms->chargeA;
 100     nvdwtype         = fr->ntype;
 101     vdwparam         = fr->nbfp;
 102     vdwtype          = mdatoms->typeA;
 103
 104     vftab            = kernel_data->table_elec->data;
 105     vftabscale       = kernel_data->table_elec->scale;
 106
 107     /* Setup water-specific parameters */
 108     inr              = nlist->iinr[0];
 109     iq0              = facel*charge[inr+0];
 110     iq1              = facel*charge[inr+1];
 111     iq2              = facel*charge[inr+2];
 112     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 113
 114     jq0              = charge[inr+0];
 115     jq1              = charge[inr+1];
 116     jq2              = charge[inr+2];
 117     vdwjidx0         = 3*vdwtype[inr+0];
 118     qq00             = iq0*jq0;
 119     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 120     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 121     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 122     qq01             = iq0*jq1;
 123     qq02             = iq0*jq2;
 124     qq10             = iq1*jq0;
 125     qq11             = iq1*jq1;
 126     qq12             = iq1*jq2;
 127     qq20             = iq2*jq0;
 128     qq21             = iq2*jq1;
 129     qq22             = iq2*jq2;
 130
 131     outeriter        = 0;
 132     inneriter        = 0;
 133
 134     /* Start outer loop over neighborlists */
 135     for(iidx=0; iidx<nri; iidx++)
 136     {
 137         /* Load shift vector for this list */
 138         i_shift_offset   = DIM*shiftidx[iidx];
 139         shX              = shiftvec[i_shift_offset+XX];
 140         shY              = shiftvec[i_shift_offset+YY];
 141         shZ              = shiftvec[i_shift_offset+ZZ];
 142
 143         /* Load limits for loop over neighbors */
 144         j_index_start    = jindex[iidx];
 145         j_index_end      = jindex[iidx+1];
 146
 147         /* Get outer coordinate index */
 148         inr              = iinr[iidx];
 149         i_coord_offset   = DIM*inr;
 150
 151         /* Load i particle coords and add shift vector */
 152         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 153         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 154         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 155         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 156         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 157         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 158         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 159         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 160         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 161
 162         fix0             = 0.0;
 163         fiy0             = 0.0;
 164         fiz0             = 0.0;
 165         fix1             = 0.0;
 166         fiy1             = 0.0;
 167         fiz1             = 0.0;
 168         fix2             = 0.0;
 169         fiy2             = 0.0;
 170         fiz2             = 0.0;
 171
 172         /* Reset potential sums */
 173         velecsum         = 0.0;
 174         vvdwsum          = 0.0;
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 178         {
 179             /* Get j neighbor index, and coordinate index */
 180             jnr              = jjnr[jidx];
 181             j_coord_offset   = DIM*jnr;
 182
 183             /* load j atom coordinates */
 184             jx0              = x[j_coord_offset+DIM*0+XX];
 185             jy0              = x[j_coord_offset+DIM*0+YY];
 186             jz0              = x[j_coord_offset+DIM*0+ZZ];
 187             jx1              = x[j_coord_offset+DIM*1+XX];
 188             jy1              = x[j_coord_offset+DIM*1+YY];
 189             jz1              = x[j_coord_offset+DIM*1+ZZ];
 190             jx2              = x[j_coord_offset+DIM*2+XX];
 191             jy2              = x[j_coord_offset+DIM*2+YY];
 192             jz2              = x[j_coord_offset+DIM*2+ZZ];
 193
 194             /* Calculate displacement vector */
 195             dx00             = ix0 - jx0;
 196             dy00             = iy0 - jy0;
 197             dz00             = iz0 - jz0;
 198             dx01             = ix0 - jx1;
 199             dy01             = iy0 - jy1;
 200             dz01             = iz0 - jz1;
 201             dx02             = ix0 - jx2;
 202             dy02             = iy0 - jy2;
 203             dz02             = iz0 - jz2;
 204             dx10             = ix1 - jx0;
 205             dy10             = iy1 - jy0;
 206             dz10             = iz1 - jz0;
 207             dx11             = ix1 - jx1;
 208             dy11             = iy1 - jy1;
 209             dz11             = iz1 - jz1;
 210             dx12             = ix1 - jx2;
 211             dy12             = iy1 - jy2;
 212             dz12             = iz1 - jz2;
 213             dx20             = ix2 - jx0;
 214             dy20             = iy2 - jy0;
 215             dz20             = iz2 - jz0;
 216             dx21             = ix2 - jx1;
 217             dy21             = iy2 - jy1;
 218             dz21             = iz2 - jz1;
 219             dx22             = ix2 - jx2;
 220             dy22             = iy2 - jy2;
 221             dz22             = iz2 - jz2;
 222
 223             /* Calculate squared distance and things based on it */
 224             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 225             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 226             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 227             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 228             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 229             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 230             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 231             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 232             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 233
 234             rinv00           = gmx_invsqrt(rsq00);
 235             rinv01           = gmx_invsqrt(rsq01);
 236             rinv02           = gmx_invsqrt(rsq02);
 237             rinv10           = gmx_invsqrt(rsq10);
 238             rinv11           = gmx_invsqrt(rsq11);
 239             rinv12           = gmx_invsqrt(rsq12);
 240             rinv20           = gmx_invsqrt(rsq20);
 241             rinv21           = gmx_invsqrt(rsq21);
 242             rinv22           = gmx_invsqrt(rsq22);
 243
 244             rinvsq00         = rinv00*rinv00;
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             r00              = rsq00*rinv00;
 251
 252             /* Calculate table index by multiplying r with table scale and truncate to integer */
 253             rt               = r00*vftabscale;
 254             vfitab           = rt;
 255             vfeps            = rt-vfitab;
 256             vfitab           = 1*4*vfitab;
 257
 258             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 259             Y                = vftab[vfitab];
 260             F                = vftab[vfitab+1];
 261             Geps             = vfeps*vftab[vfitab+2];
 262             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 263             Fp               = F+Geps+Heps2;
 264             VV               = Y+vfeps*Fp;
 265             velec            = qq00*VV;
 266             FF               = Fp+Geps+2.0*Heps2;
 267             felec            = -qq00*FF*vftabscale*rinv00;
 268
 269             /* BUCKINGHAM DISPERSION/REPULSION */
 270             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 271             vvdw6            = c6_00*rinvsix;
 272             br               = cexp2_00*r00;
 273             vvdwexp          = cexp1_00*exp(-br);
 274             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 275             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 276
 277             /* Update potential sums from outer loop */
 278             velecsum        += velec;
 279             vvdwsum         += vvdw;
 280
 281             fscal            = felec+fvdw;
 282
 283             /* Calculate temporary vectorial force */
 284             tx               = fscal*dx00;
 285             ty               = fscal*dy00;
 286             tz               = fscal*dz00;
 287
 288             /* Update vectorial force */
 289             fix0            += tx;
 290             fiy0            += ty;
 291             fiz0            += tz;
 292             f[j_coord_offset+DIM*0+XX] -= tx;
 293             f[j_coord_offset+DIM*0+YY] -= ty;
 294             f[j_coord_offset+DIM*0+ZZ] -= tz;
 295
 296             /**************************
 297              * CALCULATE INTERACTIONS *
 298              **************************/
 299
 300             r01              = rsq01*rinv01;
 301
 302             /* Calculate table index by multiplying r with table scale and truncate to integer */
 303             rt               = r01*vftabscale;
 304             vfitab           = rt;
 305             vfeps            = rt-vfitab;
 306             vfitab           = 1*4*vfitab;
 307
 308             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 309             Y                = vftab[vfitab];
 310             F                = vftab[vfitab+1];
 311             Geps             = vfeps*vftab[vfitab+2];
 312             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 313             Fp               = F+Geps+Heps2;
 314             VV               = Y+vfeps*Fp;
 315             velec            = qq01*VV;
 316             FF               = Fp+Geps+2.0*Heps2;
 317             felec            = -qq01*FF*vftabscale*rinv01;
 318
 319             /* Update potential sums from outer loop */
 320             velecsum        += velec;
 321
 322             fscal            = felec;
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = fscal*dx01;
 326             ty               = fscal*dy01;
 327             tz               = fscal*dz01;
 328
 329             /* Update vectorial force */
 330             fix0            += tx;
 331             fiy0            += ty;
 332             fiz0            += tz;
 333             f[j_coord_offset+DIM*1+XX] -= tx;
 334             f[j_coord_offset+DIM*1+YY] -= ty;
 335             f[j_coord_offset+DIM*1+ZZ] -= tz;
 336
 337             /**************************
 338              * CALCULATE INTERACTIONS *
 339              **************************/
 340
 341             r02              = rsq02*rinv02;
 342
 343             /* Calculate table index by multiplying r with table scale and truncate to integer */
 344             rt               = r02*vftabscale;
 345             vfitab           = rt;
 346             vfeps            = rt-vfitab;
 347             vfitab           = 1*4*vfitab;
 348
 349             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 350             Y                = vftab[vfitab];
 351             F                = vftab[vfitab+1];
 352             Geps             = vfeps*vftab[vfitab+2];
 353             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 354             Fp               = F+Geps+Heps2;
 355             VV               = Y+vfeps*Fp;
 356             velec            = qq02*VV;
 357             FF               = Fp+Geps+2.0*Heps2;
 358             felec            = -qq02*FF*vftabscale*rinv02;
 359
 360             /* Update potential sums from outer loop */
 361             velecsum        += velec;
 362
 363             fscal            = felec;
 364
 365             /* Calculate temporary vectorial force */
 366             tx               = fscal*dx02;
 367             ty               = fscal*dy02;
 368             tz               = fscal*dz02;
 369
 370             /* Update vectorial force */
 371             fix0            += tx;
 372             fiy0            += ty;
 373             fiz0            += tz;
 374             f[j_coord_offset+DIM*2+XX] -= tx;
 375             f[j_coord_offset+DIM*2+YY] -= ty;
 376             f[j_coord_offset+DIM*2+ZZ] -= tz;
 377
 378             /**************************
 379              * CALCULATE INTERACTIONS *
 380              **************************/
 381
 382             r10              = rsq10*rinv10;
 383
 384             /* Calculate table index by multiplying r with table scale and truncate to integer */
 385             rt               = r10*vftabscale;
 386             vfitab           = rt;
 387             vfeps            = rt-vfitab;
 388             vfitab           = 1*4*vfitab;
 389
 390             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 391             Y                = vftab[vfitab];
 392             F                = vftab[vfitab+1];
 393             Geps             = vfeps*vftab[vfitab+2];
 394             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 395             Fp               = F+Geps+Heps2;
 396             VV               = Y+vfeps*Fp;
 397             velec            = qq10*VV;
 398             FF               = Fp+Geps+2.0*Heps2;
 399             felec            = -qq10*FF*vftabscale*rinv10;
 400
 401             /* Update potential sums from outer loop */
 402             velecsum        += velec;
 403
 404             fscal            = felec;
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = fscal*dx10;
 408             ty               = fscal*dy10;
 409             tz               = fscal*dz10;
 410
 411             /* Update vectorial force */
 412             fix1            += tx;
 413             fiy1            += ty;
 414             fiz1            += tz;
 415             f[j_coord_offset+DIM*0+XX] -= tx;
 416             f[j_coord_offset+DIM*0+YY] -= ty;
 417             f[j_coord_offset+DIM*0+ZZ] -= tz;
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             r11              = rsq11*rinv11;
 424
 425             /* Calculate table index by multiplying r with table scale and truncate to integer */
 426             rt               = r11*vftabscale;
 427             vfitab           = rt;
 428             vfeps            = rt-vfitab;
 429             vfitab           = 1*4*vfitab;
 430
 431             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 432             Y                = vftab[vfitab];
 433             F                = vftab[vfitab+1];
 434             Geps             = vfeps*vftab[vfitab+2];
 435             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 436             Fp               = F+Geps+Heps2;
 437             VV               = Y+vfeps*Fp;
 438             velec            = qq11*VV;
 439             FF               = Fp+Geps+2.0*Heps2;
 440             felec            = -qq11*FF*vftabscale*rinv11;
 441
 442             /* Update potential sums from outer loop */
 443             velecsum        += velec;
 444
 445             fscal            = felec;
 446
 447             /* Calculate temporary vectorial force */
 448             tx               = fscal*dx11;
 449             ty               = fscal*dy11;
 450             tz               = fscal*dz11;
 451
 452             /* Update vectorial force */
 453             fix1            += tx;
 454             fiy1            += ty;
 455             fiz1            += tz;
 456             f[j_coord_offset+DIM*1+XX] -= tx;
 457             f[j_coord_offset+DIM*1+YY] -= ty;
 458             f[j_coord_offset+DIM*1+ZZ] -= tz;
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             r12              = rsq12*rinv12;
 465
 466             /* Calculate table index by multiplying r with table scale and truncate to integer */
 467             rt               = r12*vftabscale;
 468             vfitab           = rt;
 469             vfeps            = rt-vfitab;
 470             vfitab           = 1*4*vfitab;
 471
 472             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 473             Y                = vftab[vfitab];
 474             F                = vftab[vfitab+1];
 475             Geps             = vfeps*vftab[vfitab+2];
 476             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 477             Fp               = F+Geps+Heps2;
 478             VV               = Y+vfeps*Fp;
 479             velec            = qq12*VV;
 480             FF               = Fp+Geps+2.0*Heps2;
 481             felec            = -qq12*FF*vftabscale*rinv12;
 482
 483             /* Update potential sums from outer loop */
 484             velecsum        += velec;
 485
 486             fscal            = felec;
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = fscal*dx12;
 490             ty               = fscal*dy12;
 491             tz               = fscal*dz12;
 492
 493             /* Update vectorial force */
 494             fix1            += tx;
 495             fiy1            += ty;
 496             fiz1            += tz;
 497             f[j_coord_offset+DIM*2+XX] -= tx;
 498             f[j_coord_offset+DIM*2+YY] -= ty;
 499             f[j_coord_offset+DIM*2+ZZ] -= tz;
 500
 501             /**************************
 502              * CALCULATE INTERACTIONS *
 503              **************************/
 504
 505             r20              = rsq20*rinv20;
 506
 507             /* Calculate table index by multiplying r with table scale and truncate to integer */
 508             rt               = r20*vftabscale;
 509             vfitab           = rt;
 510             vfeps            = rt-vfitab;
 511             vfitab           = 1*4*vfitab;
 512
 513             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 514             Y                = vftab[vfitab];
 515             F                = vftab[vfitab+1];
 516             Geps             = vfeps*vftab[vfitab+2];
 517             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 518             Fp               = F+Geps+Heps2;
 519             VV               = Y+vfeps*Fp;
 520             velec            = qq20*VV;
 521             FF               = Fp+Geps+2.0*Heps2;
 522             felec            = -qq20*FF*vftabscale*rinv20;
 523
 524             /* Update potential sums from outer loop */
 525             velecsum        += velec;
 526
 527             fscal            = felec;
 528
 529             /* Calculate temporary vectorial force */
 530             tx               = fscal*dx20;
 531             ty               = fscal*dy20;
 532             tz               = fscal*dz20;
 533
 534             /* Update vectorial force */
 535             fix2            += tx;
 536             fiy2            += ty;
 537             fiz2            += tz;
 538             f[j_coord_offset+DIM*0+XX] -= tx;
 539             f[j_coord_offset+DIM*0+YY] -= ty;
 540             f[j_coord_offset+DIM*0+ZZ] -= tz;
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             r21              = rsq21*rinv21;
 547
 548             /* Calculate table index by multiplying r with table scale and truncate to integer */
 549             rt               = r21*vftabscale;
 550             vfitab           = rt;
 551             vfeps            = rt-vfitab;
 552             vfitab           = 1*4*vfitab;
 553
 554             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 555             Y                = vftab[vfitab];
 556             F                = vftab[vfitab+1];
 557             Geps             = vfeps*vftab[vfitab+2];
 558             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 559             Fp               = F+Geps+Heps2;
 560             VV               = Y+vfeps*Fp;
 561             velec            = qq21*VV;
 562             FF               = Fp+Geps+2.0*Heps2;
 563             felec            = -qq21*FF*vftabscale*rinv21;
 564
 565             /* Update potential sums from outer loop */
 566             velecsum        += velec;
 567
 568             fscal            = felec;
 569
 570             /* Calculate temporary vectorial force */
 571             tx               = fscal*dx21;
 572             ty               = fscal*dy21;
 573             tz               = fscal*dz21;
 574
 575             /* Update vectorial force */
 576             fix2            += tx;
 577             fiy2            += ty;
 578             fiz2            += tz;
 579             f[j_coord_offset+DIM*1+XX] -= tx;
 580             f[j_coord_offset+DIM*1+YY] -= ty;
 581             f[j_coord_offset+DIM*1+ZZ] -= tz;
 582
 583             /**************************
 584              * CALCULATE INTERACTIONS *
 585              **************************/
 586
 587             r22              = rsq22*rinv22;
 588
 589             /* Calculate table index by multiplying r with table scale and truncate to integer */
 590             rt               = r22*vftabscale;
 591             vfitab           = rt;
 592             vfeps            = rt-vfitab;
 593             vfitab           = 1*4*vfitab;
 594
 595             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 596             Y                = vftab[vfitab];
 597             F                = vftab[vfitab+1];
 598             Geps             = vfeps*vftab[vfitab+2];
 599             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 600             Fp               = F+Geps+Heps2;
 601             VV               = Y+vfeps*Fp;
 602             velec            = qq22*VV;
 603             FF               = Fp+Geps+2.0*Heps2;
 604             felec            = -qq22*FF*vftabscale*rinv22;
 605
 606             /* Update potential sums from outer loop */
 607             velecsum        += velec;
 608
 609             fscal            = felec;
 610
 611             /* Calculate temporary vectorial force */
 612             tx               = fscal*dx22;
 613             ty               = fscal*dy22;
 614             tz               = fscal*dz22;
 615
 616             /* Update vectorial force */
 617             fix2            += tx;
 618             fiy2            += ty;
 619             fiz2            += tz;
 620             f[j_coord_offset+DIM*2+XX] -= tx;
 621             f[j_coord_offset+DIM*2+YY] -= ty;
 622             f[j_coord_offset+DIM*2+ZZ] -= tz;
 623
 624             /* Inner loop uses 408 flops */
 625         }
 626         /* End of innermost loop */
 627
 628         tx = ty = tz = 0;
 629         f[i_coord_offset+DIM*0+XX] += fix0;
 630         f[i_coord_offset+DIM*0+YY] += fiy0;
 631         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 632         tx                         += fix0;
 633         ty                         += fiy0;
 634         tz                         += fiz0;
 635         f[i_coord_offset+DIM*1+XX] += fix1;
 636         f[i_coord_offset+DIM*1+YY] += fiy1;
 637         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 638         tx                         += fix1;
 639         ty                         += fiy1;
 640         tz                         += fiz1;
 641         f[i_coord_offset+DIM*2+XX] += fix2;
 642         f[i_coord_offset+DIM*2+YY] += fiy2;
 643         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 644         tx                         += fix2;
 645         ty                         += fiy2;
 646         tz                         += fiz2;
 647         fshift[i_shift_offset+XX]  += tx;
 648         fshift[i_shift_offset+YY]  += ty;
 649         fshift[i_shift_offset+ZZ]  += tz;
 650
 651         ggid                        = gid[iidx];
 652         /* Update potential energies */
 653         kernel_data->energygrp_elec[ggid] += velecsum;
 654         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 655
 656         /* Increment number of inner iterations */
 657         inneriter                  += j_index_end - j_index_start;
 658
 659         /* Outer loop uses 32 flops */
 660     }
 661
 662     /* Increment number of outer iterations */
 663     outeriter        += nri;
 664
 665     /* Update outer/inner flops */
 666
 667     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*408);
 668 }
 669 /*
 670  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW3W3_F_c
 671  * Electrostatics interaction: CubicSplineTable
 672  * VdW interaction:            Buckingham
 673  * Geometry:                   Water3-Water3
 674  * Calculate force/pot:        Force
 675  */
 676 void
 677 nb_kernel_ElecCSTab_VdwBham_GeomW3W3_F_c
 678                     (t_nblist * gmx_restrict                nlist,
 679                      rvec * gmx_restrict                    xx,
 680                      rvec * gmx_restrict                    ff,
 681                      t_forcerec * gmx_restrict              fr,
 682                      t_mdatoms * gmx_restrict               mdatoms,
 683                      nb_kernel_data_t * gmx_restrict        kernel_data,
 684                      t_nrnb * gmx_restrict                  nrnb)
 685 {
 686     int              i_shift_offset,i_coord_offset,j_coord_offset;
 687     int              j_index_start,j_index_end;
 688     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 689     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 690     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 691     real             *shiftvec,*fshift,*x,*f;
 692     int              vdwioffset0;
 693     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 694     int              vdwioffset1;
 695     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 696     int              vdwioffset2;
 697     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 698     int              vdwjidx0;
 699     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 700     int              vdwjidx1;
 701     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 702     int              vdwjidx2;
 703     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 704     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 705     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 706     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 707     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 708     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 709     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 710     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 711     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 712     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 713     real             velec,felec,velecsum,facel,crf,krf,krf2;
 714     real             *charge;
 715     int              nvdwtype;
 716     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 717     int              *vdwtype;
 718     real             *vdwparam;
 719     int              vfitab;
 720     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 721     real             *vftab;
 722
 723     x                = xx[0];
 724     f                = ff[0];
 725
 726     nri              = nlist->nri;
 727     iinr             = nlist->iinr;
 728     jindex           = nlist->jindex;
 729     jjnr             = nlist->jjnr;
 730     shiftidx         = nlist->shift;
 731     gid              = nlist->gid;
 732     shiftvec         = fr->shift_vec[0];
 733     fshift           = fr->fshift[0];
 734     facel            = fr->epsfac;
 735     charge           = mdatoms->chargeA;
 736     nvdwtype         = fr->ntype;
 737     vdwparam         = fr->nbfp;
 738     vdwtype          = mdatoms->typeA;
 739
 740     vftab            = kernel_data->table_elec->data;
 741     vftabscale       = kernel_data->table_elec->scale;
 742
 743     /* Setup water-specific parameters */
 744     inr              = nlist->iinr[0];
 745     iq0              = facel*charge[inr+0];
 746     iq1              = facel*charge[inr+1];
 747     iq2              = facel*charge[inr+2];
 748     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 749
 750     jq0              = charge[inr+0];
 751     jq1              = charge[inr+1];
 752     jq2              = charge[inr+2];
 753     vdwjidx0         = 3*vdwtype[inr+0];
 754     qq00             = iq0*jq0;
 755     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 756     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 757     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 758     qq01             = iq0*jq1;
 759     qq02             = iq0*jq2;
 760     qq10             = iq1*jq0;
 761     qq11             = iq1*jq1;
 762     qq12             = iq1*jq2;
 763     qq20             = iq2*jq0;
 764     qq21             = iq2*jq1;
 765     qq22             = iq2*jq2;
 766
 767     outeriter        = 0;
 768     inneriter        = 0;
 769
 770     /* Start outer loop over neighborlists */
 771     for(iidx=0; iidx<nri; iidx++)
 772     {
 773         /* Load shift vector for this list */
 774         i_shift_offset   = DIM*shiftidx[iidx];
 775         shX              = shiftvec[i_shift_offset+XX];
 776         shY              = shiftvec[i_shift_offset+YY];
 777         shZ              = shiftvec[i_shift_offset+ZZ];
 778
 779         /* Load limits for loop over neighbors */
 780         j_index_start    = jindex[iidx];
 781         j_index_end      = jindex[iidx+1];
 782
 783         /* Get outer coordinate index */
 784         inr              = iinr[iidx];
 785         i_coord_offset   = DIM*inr;
 786
 787         /* Load i particle coords and add shift vector */
 788         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 789         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 790         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 791         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 792         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 793         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 794         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 795         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 796         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 797
 798         fix0             = 0.0;
 799         fiy0             = 0.0;
 800         fiz0             = 0.0;
 801         fix1             = 0.0;
 802         fiy1             = 0.0;
 803         fiz1             = 0.0;
 804         fix2             = 0.0;
 805         fiy2             = 0.0;
 806         fiz2             = 0.0;
 807
 808         /* Start inner kernel loop */
 809         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 810         {
 811             /* Get j neighbor index, and coordinate index */
 812             jnr              = jjnr[jidx];
 813             j_coord_offset   = DIM*jnr;
 814
 815             /* load j atom coordinates */
 816             jx0              = x[j_coord_offset+DIM*0+XX];
 817             jy0              = x[j_coord_offset+DIM*0+YY];
 818             jz0              = x[j_coord_offset+DIM*0+ZZ];
 819             jx1              = x[j_coord_offset+DIM*1+XX];
 820             jy1              = x[j_coord_offset+DIM*1+YY];
 821             jz1              = x[j_coord_offset+DIM*1+ZZ];
 822             jx2              = x[j_coord_offset+DIM*2+XX];
 823             jy2              = x[j_coord_offset+DIM*2+YY];
 824             jz2              = x[j_coord_offset+DIM*2+ZZ];
 825
 826             /* Calculate displacement vector */
 827             dx00             = ix0 - jx0;
 828             dy00             = iy0 - jy0;
 829             dz00             = iz0 - jz0;
 830             dx01             = ix0 - jx1;
 831             dy01             = iy0 - jy1;
 832             dz01             = iz0 - jz1;
 833             dx02             = ix0 - jx2;
 834             dy02             = iy0 - jy2;
 835             dz02             = iz0 - jz2;
 836             dx10             = ix1 - jx0;
 837             dy10             = iy1 - jy0;
 838             dz10             = iz1 - jz0;
 839             dx11             = ix1 - jx1;
 840             dy11             = iy1 - jy1;
 841             dz11             = iz1 - jz1;
 842             dx12             = ix1 - jx2;
 843             dy12             = iy1 - jy2;
 844             dz12             = iz1 - jz2;
 845             dx20             = ix2 - jx0;
 846             dy20             = iy2 - jy0;
 847             dz20             = iz2 - jz0;
 848             dx21             = ix2 - jx1;
 849             dy21             = iy2 - jy1;
 850             dz21             = iz2 - jz1;
 851             dx22             = ix2 - jx2;
 852             dy22             = iy2 - jy2;
 853             dz22             = iz2 - jz2;
 854
 855             /* Calculate squared distance and things based on it */
 856             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 857             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 858             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 859             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 860             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 861             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 862             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 863             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 864             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 865
 866             rinv00           = gmx_invsqrt(rsq00);
 867             rinv01           = gmx_invsqrt(rsq01);
 868             rinv02           = gmx_invsqrt(rsq02);
 869             rinv10           = gmx_invsqrt(rsq10);
 870             rinv11           = gmx_invsqrt(rsq11);
 871             rinv12           = gmx_invsqrt(rsq12);
 872             rinv20           = gmx_invsqrt(rsq20);
 873             rinv21           = gmx_invsqrt(rsq21);
 874             rinv22           = gmx_invsqrt(rsq22);
 875
 876             rinvsq00         = rinv00*rinv00;
 877
 878             /**************************
 879              * CALCULATE INTERACTIONS *
 880              **************************/
 881
 882             r00              = rsq00*rinv00;
 883
 884             /* Calculate table index by multiplying r with table scale and truncate to integer */
 885             rt               = r00*vftabscale;
 886             vfitab           = rt;
 887             vfeps            = rt-vfitab;
 888             vfitab           = 1*4*vfitab;
 889
 890             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 891             F                = vftab[vfitab+1];
 892             Geps             = vfeps*vftab[vfitab+2];
 893             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 894             Fp               = F+Geps+Heps2;
 895             FF               = Fp+Geps+2.0*Heps2;
 896             felec            = -qq00*FF*vftabscale*rinv00;
 897
 898             /* BUCKINGHAM DISPERSION/REPULSION */
 899             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 900             vvdw6            = c6_00*rinvsix;
 901             br               = cexp2_00*r00;
 902             vvdwexp          = cexp1_00*exp(-br);
 903             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 904
 905             fscal            = felec+fvdw;
 906
 907             /* Calculate temporary vectorial force */
 908             tx               = fscal*dx00;
 909             ty               = fscal*dy00;
 910             tz               = fscal*dz00;
 911
 912             /* Update vectorial force */
 913             fix0            += tx;
 914             fiy0            += ty;
 915             fiz0            += tz;
 916             f[j_coord_offset+DIM*0+XX] -= tx;
 917             f[j_coord_offset+DIM*0+YY] -= ty;
 918             f[j_coord_offset+DIM*0+ZZ] -= tz;
 919
 920             /**************************
 921              * CALCULATE INTERACTIONS *
 922              **************************/
 923
 924             r01              = rsq01*rinv01;
 925
 926             /* Calculate table index by multiplying r with table scale and truncate to integer */
 927             rt               = r01*vftabscale;
 928             vfitab           = rt;
 929             vfeps            = rt-vfitab;
 930             vfitab           = 1*4*vfitab;
 931
 932             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 933             F                = vftab[vfitab+1];
 934             Geps             = vfeps*vftab[vfitab+2];
 935             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 936             Fp               = F+Geps+Heps2;
 937             FF               = Fp+Geps+2.0*Heps2;
 938             felec            = -qq01*FF*vftabscale*rinv01;
 939
 940             fscal            = felec;
 941
 942             /* Calculate temporary vectorial force */
 943             tx               = fscal*dx01;
 944             ty               = fscal*dy01;
 945             tz               = fscal*dz01;
 946
 947             /* Update vectorial force */
 948             fix0            += tx;
 949             fiy0            += ty;
 950             fiz0            += tz;
 951             f[j_coord_offset+DIM*1+XX] -= tx;
 952             f[j_coord_offset+DIM*1+YY] -= ty;
 953             f[j_coord_offset+DIM*1+ZZ] -= tz;
 954
 955             /**************************
 956              * CALCULATE INTERACTIONS *
 957              **************************/
 958
 959             r02              = rsq02*rinv02;
 960
 961             /* Calculate table index by multiplying r with table scale and truncate to integer */
 962             rt               = r02*vftabscale;
 963             vfitab           = rt;
 964             vfeps            = rt-vfitab;
 965             vfitab           = 1*4*vfitab;
 966
 967             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 968             F                = vftab[vfitab+1];
 969             Geps             = vfeps*vftab[vfitab+2];
 970             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 971             Fp               = F+Geps+Heps2;
 972             FF               = Fp+Geps+2.0*Heps2;
 973             felec            = -qq02*FF*vftabscale*rinv02;
 974
 975             fscal            = felec;
 976
 977             /* Calculate temporary vectorial force */
 978             tx               = fscal*dx02;
 979             ty               = fscal*dy02;
 980             tz               = fscal*dz02;
 981
 982             /* Update vectorial force */
 983             fix0            += tx;
 984             fiy0            += ty;
 985             fiz0            += tz;
 986             f[j_coord_offset+DIM*2+XX] -= tx;
 987             f[j_coord_offset+DIM*2+YY] -= ty;
 988             f[j_coord_offset+DIM*2+ZZ] -= tz;
 989
 990             /**************************
 991              * CALCULATE INTERACTIONS *
 992              **************************/
 993
 994             r10              = rsq10*rinv10;
 995
 996             /* Calculate table index by multiplying r with table scale and truncate to integer */
 997             rt               = r10*vftabscale;
 998             vfitab           = rt;
 999             vfeps            = rt-vfitab;
1000             vfitab           = 1*4*vfitab;
1001
1002             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1003             F                = vftab[vfitab+1];
1004             Geps             = vfeps*vftab[vfitab+2];
1005             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1006             Fp               = F+Geps+Heps2;
1007             FF               = Fp+Geps+2.0*Heps2;
1008             felec            = -qq10*FF*vftabscale*rinv10;
1009
1010             fscal            = felec;
1011
1012             /* Calculate temporary vectorial force */
1013             tx               = fscal*dx10;
1014             ty               = fscal*dy10;
1015             tz               = fscal*dz10;
1016
1017             /* Update vectorial force */
1018             fix1            += tx;
1019             fiy1            += ty;
1020             fiz1            += tz;
1021             f[j_coord_offset+DIM*0+XX] -= tx;
1022             f[j_coord_offset+DIM*0+YY] -= ty;
1023             f[j_coord_offset+DIM*0+ZZ] -= tz;
1024
1025             /**************************
1026              * CALCULATE INTERACTIONS *
1027              **************************/
1028
1029             r11              = rsq11*rinv11;
1030
1031             /* Calculate table index by multiplying r with table scale and truncate to integer */
1032             rt               = r11*vftabscale;
1033             vfitab           = rt;
1034             vfeps            = rt-vfitab;
1035             vfitab           = 1*4*vfitab;
1036
1037             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1038             F                = vftab[vfitab+1];
1039             Geps             = vfeps*vftab[vfitab+2];
1040             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1041             Fp               = F+Geps+Heps2;
1042             FF               = Fp+Geps+2.0*Heps2;
1043             felec            = -qq11*FF*vftabscale*rinv11;
1044
1045             fscal            = felec;
1046
1047             /* Calculate temporary vectorial force */
1048             tx               = fscal*dx11;
1049             ty               = fscal*dy11;
1050             tz               = fscal*dz11;
1051
1052             /* Update vectorial force */
1053             fix1            += tx;
1054             fiy1            += ty;
1055             fiz1            += tz;
1056             f[j_coord_offset+DIM*1+XX] -= tx;
1057             f[j_coord_offset+DIM*1+YY] -= ty;
1058             f[j_coord_offset+DIM*1+ZZ] -= tz;
1059
1060             /**************************
1061              * CALCULATE INTERACTIONS *
1062              **************************/
1063
1064             r12              = rsq12*rinv12;
1065
1066             /* Calculate table index by multiplying r with table scale and truncate to integer */
1067             rt               = r12*vftabscale;
1068             vfitab           = rt;
1069             vfeps            = rt-vfitab;
1070             vfitab           = 1*4*vfitab;
1071
1072             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1073             F                = vftab[vfitab+1];
1074             Geps             = vfeps*vftab[vfitab+2];
1075             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1076             Fp               = F+Geps+Heps2;
1077             FF               = Fp+Geps+2.0*Heps2;
1078             felec            = -qq12*FF*vftabscale*rinv12;
1079
1080             fscal            = felec;
1081
1082             /* Calculate temporary vectorial force */
1083             tx               = fscal*dx12;
1084             ty               = fscal*dy12;
1085             tz               = fscal*dz12;
1086
1087             /* Update vectorial force */
1088             fix1            += tx;
1089             fiy1            += ty;
1090             fiz1            += tz;
1091             f[j_coord_offset+DIM*2+XX] -= tx;
1092             f[j_coord_offset+DIM*2+YY] -= ty;
1093             f[j_coord_offset+DIM*2+ZZ] -= tz;
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             r20              = rsq20*rinv20;
1100
1101             /* Calculate table index by multiplying r with table scale and truncate to integer */
1102             rt               = r20*vftabscale;
1103             vfitab           = rt;
1104             vfeps            = rt-vfitab;
1105             vfitab           = 1*4*vfitab;
1106
1107             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1108             F                = vftab[vfitab+1];
1109             Geps             = vfeps*vftab[vfitab+2];
1110             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1111             Fp               = F+Geps+Heps2;
1112             FF               = Fp+Geps+2.0*Heps2;
1113             felec            = -qq20*FF*vftabscale*rinv20;
1114
1115             fscal            = felec;
1116
1117             /* Calculate temporary vectorial force */
1118             tx               = fscal*dx20;
1119             ty               = fscal*dy20;
1120             tz               = fscal*dz20;
1121
1122             /* Update vectorial force */
1123             fix2            += tx;
1124             fiy2            += ty;
1125             fiz2            += tz;
1126             f[j_coord_offset+DIM*0+XX] -= tx;
1127             f[j_coord_offset+DIM*0+YY] -= ty;
1128             f[j_coord_offset+DIM*0+ZZ] -= tz;
1129
1130             /**************************
1131              * CALCULATE INTERACTIONS *
1132              **************************/
1133
1134             r21              = rsq21*rinv21;
1135
1136             /* Calculate table index by multiplying r with table scale and truncate to integer */
1137             rt               = r21*vftabscale;
1138             vfitab           = rt;
1139             vfeps            = rt-vfitab;
1140             vfitab           = 1*4*vfitab;
1141
1142             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1143             F                = vftab[vfitab+1];
1144             Geps             = vfeps*vftab[vfitab+2];
1145             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1146             Fp               = F+Geps+Heps2;
1147             FF               = Fp+Geps+2.0*Heps2;
1148             felec            = -qq21*FF*vftabscale*rinv21;
1149
1150             fscal            = felec;
1151
1152             /* Calculate temporary vectorial force */
1153             tx               = fscal*dx21;
1154             ty               = fscal*dy21;
1155             tz               = fscal*dz21;
1156
1157             /* Update vectorial force */
1158             fix2            += tx;
1159             fiy2            += ty;
1160             fiz2            += tz;
1161             f[j_coord_offset+DIM*1+XX] -= tx;
1162             f[j_coord_offset+DIM*1+YY] -= ty;
1163             f[j_coord_offset+DIM*1+ZZ] -= tz;
1164
1165             /**************************
1166              * CALCULATE INTERACTIONS *
1167              **************************/
1168
1169             r22              = rsq22*rinv22;
1170
1171             /* Calculate table index by multiplying r with table scale and truncate to integer */
1172             rt               = r22*vftabscale;
1173             vfitab           = rt;
1174             vfeps            = rt-vfitab;
1175             vfitab           = 1*4*vfitab;
1176
1177             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1178             F                = vftab[vfitab+1];
1179             Geps             = vfeps*vftab[vfitab+2];
1180             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1181             Fp               = F+Geps+Heps2;
1182             FF               = Fp+Geps+2.0*Heps2;
1183             felec            = -qq22*FF*vftabscale*rinv22;
1184
1185             fscal            = felec;
1186
1187             /* Calculate temporary vectorial force */
1188             tx               = fscal*dx22;
1189             ty               = fscal*dy22;
1190             tz               = fscal*dz22;
1191
1192             /* Update vectorial force */
1193             fix2            += tx;
1194             fiy2            += ty;
1195             fiz2            += tz;
1196             f[j_coord_offset+DIM*2+XX] -= tx;
1197             f[j_coord_offset+DIM*2+YY] -= ty;
1198             f[j_coord_offset+DIM*2+ZZ] -= tz;
1199
1200             /* Inner loop uses 369 flops */
1201         }
1202         /* End of innermost loop */
1203
1204         tx = ty = tz = 0;
1205         f[i_coord_offset+DIM*0+XX] += fix0;
1206         f[i_coord_offset+DIM*0+YY] += fiy0;
1207         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1208         tx                         += fix0;
1209         ty                         += fiy0;
1210         tz                         += fiz0;
1211         f[i_coord_offset+DIM*1+XX] += fix1;
1212         f[i_coord_offset+DIM*1+YY] += fiy1;
1213         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1214         tx                         += fix1;
1215         ty                         += fiy1;
1216         tz                         += fiz1;
1217         f[i_coord_offset+DIM*2+XX] += fix2;
1218         f[i_coord_offset+DIM*2+YY] += fiy2;
1219         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1220         tx                         += fix2;
1221         ty                         += fiy2;
1222         tz                         += fiz2;
1223         fshift[i_shift_offset+XX]  += tx;
1224         fshift[i_shift_offset+YY]  += ty;
1225         fshift[i_shift_offset+ZZ]  += tz;
1226
1227         /* Increment number of inner iterations */
1228         inneriter                  += j_index_end - j_index_start;
1229
1230         /* Outer loop uses 30 flops */
1231     }
1232
1233     /* Increment number of outer iterations */
1234     outeriter        += nri;
1235
1236     /* Update outer/inner flops */
1237
1238     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*369);
1239 }