src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_GeomW3W3_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_ElecCSTab_VdwBham_GeomW3W3_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwBham_GeomW3W3_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              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     int              vfitab;
 100     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 101     real             *vftab;
 102
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = fr->epsfac;
 115     charge           = mdatoms->chargeA;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     vftab            = kernel_data->table_elec->data;
 121     vftabscale       = kernel_data->table_elec->scale;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq0              = facel*charge[inr+0];
 126     iq1              = facel*charge[inr+1];
 127     iq2              = facel*charge[inr+2];
 128     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 129
 130     jq0              = charge[inr+0];
 131     jq1              = charge[inr+1];
 132     jq2              = charge[inr+2];
 133     vdwjidx0         = 3*vdwtype[inr+0];
 134     qq00             = iq0*jq0;
 135     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 136     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 137     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 138     qq01             = iq0*jq1;
 139     qq02             = iq0*jq2;
 140     qq10             = iq1*jq0;
 141     qq11             = iq1*jq1;
 142     qq12             = iq1*jq2;
 143     qq20             = iq2*jq0;
 144     qq21             = iq2*jq1;
 145     qq22             = iq2*jq2;
 146
 147     outeriter        = 0;
 148     inneriter        = 0;
 149
 150     /* Start outer loop over neighborlists */
 151     for(iidx=0; iidx<nri; iidx++)
 152     {
 153         /* Load shift vector for this list */
 154         i_shift_offset   = DIM*shiftidx[iidx];
 155         shX              = shiftvec[i_shift_offset+XX];
 156         shY              = shiftvec[i_shift_offset+YY];
 157         shZ              = shiftvec[i_shift_offset+ZZ];
 158
 159         /* Load limits for loop over neighbors */
 160         j_index_start    = jindex[iidx];
 161         j_index_end      = jindex[iidx+1];
 162
 163         /* Get outer coordinate index */
 164         inr              = iinr[iidx];
 165         i_coord_offset   = DIM*inr;
 166
 167         /* Load i particle coords and add shift vector */
 168         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 169         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 170         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 171         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 172         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 173         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 174         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 175         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 176         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 177
 178         fix0             = 0.0;
 179         fiy0             = 0.0;
 180         fiz0             = 0.0;
 181         fix1             = 0.0;
 182         fiy1             = 0.0;
 183         fiz1             = 0.0;
 184         fix2             = 0.0;
 185         fiy2             = 0.0;
 186         fiz2             = 0.0;
 187
 188         /* Reset potential sums */
 189         velecsum         = 0.0;
 190         vvdwsum          = 0.0;
 191
 192         /* Start inner kernel loop */
 193         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 194         {
 195             /* Get j neighbor index, and coordinate index */
 196             jnr              = jjnr[jidx];
 197             j_coord_offset   = DIM*jnr;
 198
 199             /* load j atom coordinates */
 200             jx0              = x[j_coord_offset+DIM*0+XX];
 201             jy0              = x[j_coord_offset+DIM*0+YY];
 202             jz0              = x[j_coord_offset+DIM*0+ZZ];
 203             jx1              = x[j_coord_offset+DIM*1+XX];
 204             jy1              = x[j_coord_offset+DIM*1+YY];
 205             jz1              = x[j_coord_offset+DIM*1+ZZ];
 206             jx2              = x[j_coord_offset+DIM*2+XX];
 207             jy2              = x[j_coord_offset+DIM*2+YY];
 208             jz2              = x[j_coord_offset+DIM*2+ZZ];
 209
 210             /* Calculate displacement vector */
 211             dx00             = ix0 - jx0;
 212             dy00             = iy0 - jy0;
 213             dz00             = iz0 - jz0;
 214             dx01             = ix0 - jx1;
 215             dy01             = iy0 - jy1;
 216             dz01             = iz0 - jz1;
 217             dx02             = ix0 - jx2;
 218             dy02             = iy0 - jy2;
 219             dz02             = iz0 - jz2;
 220             dx10             = ix1 - jx0;
 221             dy10             = iy1 - jy0;
 222             dz10             = iz1 - jz0;
 223             dx11             = ix1 - jx1;
 224             dy11             = iy1 - jy1;
 225             dz11             = iz1 - jz1;
 226             dx12             = ix1 - jx2;
 227             dy12             = iy1 - jy2;
 228             dz12             = iz1 - jz2;
 229             dx20             = ix2 - jx0;
 230             dy20             = iy2 - jy0;
 231             dz20             = iz2 - jz0;
 232             dx21             = ix2 - jx1;
 233             dy21             = iy2 - jy1;
 234             dz21             = iz2 - jz1;
 235             dx22             = ix2 - jx2;
 236             dy22             = iy2 - jy2;
 237             dz22             = iz2 - jz2;
 238
 239             /* Calculate squared distance and things based on it */
 240             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 241             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 242             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 243             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 244             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 245             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 246             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 247             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 248             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 249
 250             rinv00           = gmx_invsqrt(rsq00);
 251             rinv01           = gmx_invsqrt(rsq01);
 252             rinv02           = gmx_invsqrt(rsq02);
 253             rinv10           = gmx_invsqrt(rsq10);
 254             rinv11           = gmx_invsqrt(rsq11);
 255             rinv12           = gmx_invsqrt(rsq12);
 256             rinv20           = gmx_invsqrt(rsq20);
 257             rinv21           = gmx_invsqrt(rsq21);
 258             rinv22           = gmx_invsqrt(rsq22);
 259
 260             rinvsq00         = rinv00*rinv00;
 261
 262             /**************************
 263              * CALCULATE INTERACTIONS *
 264              **************************/
 265
 266             r00              = rsq00*rinv00;
 267
 268             /* Calculate table index by multiplying r with table scale and truncate to integer */
 269             rt               = r00*vftabscale;
 270             vfitab           = rt;
 271             vfeps            = rt-vfitab;
 272             vfitab           = 1*4*vfitab;
 273
 274             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 275             Y                = vftab[vfitab];
 276             F                = vftab[vfitab+1];
 277             Geps             = vfeps*vftab[vfitab+2];
 278             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 279             Fp               = F+Geps+Heps2;
 280             VV               = Y+vfeps*Fp;
 281             velec            = qq00*VV;
 282             FF               = Fp+Geps+2.0*Heps2;
 283             felec            = -qq00*FF*vftabscale*rinv00;
 284
 285             /* BUCKINGHAM DISPERSION/REPULSION */
 286             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 287             vvdw6            = c6_00*rinvsix;
 288             br               = cexp2_00*r00;
 289             vvdwexp          = cexp1_00*exp(-br);
 290             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 291             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 292
 293             /* Update potential sums from outer loop */
 294             velecsum        += velec;
 295             vvdwsum         += vvdw;
 296
 297             fscal            = felec+fvdw;
 298
 299             /* Calculate temporary vectorial force */
 300             tx               = fscal*dx00;
 301             ty               = fscal*dy00;
 302             tz               = fscal*dz00;
 303
 304             /* Update vectorial force */
 305             fix0            += tx;
 306             fiy0            += ty;
 307             fiz0            += tz;
 308             f[j_coord_offset+DIM*0+XX] -= tx;
 309             f[j_coord_offset+DIM*0+YY] -= ty;
 310             f[j_coord_offset+DIM*0+ZZ] -= tz;
 311
 312             /**************************
 313              * CALCULATE INTERACTIONS *
 314              **************************/
 315
 316             r01              = rsq01*rinv01;
 317
 318             /* Calculate table index by multiplying r with table scale and truncate to integer */
 319             rt               = r01*vftabscale;
 320             vfitab           = rt;
 321             vfeps            = rt-vfitab;
 322             vfitab           = 1*4*vfitab;
 323
 324             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 325             Y                = vftab[vfitab];
 326             F                = vftab[vfitab+1];
 327             Geps             = vfeps*vftab[vfitab+2];
 328             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 329             Fp               = F+Geps+Heps2;
 330             VV               = Y+vfeps*Fp;
 331             velec            = qq01*VV;
 332             FF               = Fp+Geps+2.0*Heps2;
 333             felec            = -qq01*FF*vftabscale*rinv01;
 334
 335             /* Update potential sums from outer loop */
 336             velecsum        += velec;
 337
 338             fscal            = felec;
 339
 340             /* Calculate temporary vectorial force */
 341             tx               = fscal*dx01;
 342             ty               = fscal*dy01;
 343             tz               = fscal*dz01;
 344
 345             /* Update vectorial force */
 346             fix0            += tx;
 347             fiy0            += ty;
 348             fiz0            += tz;
 349             f[j_coord_offset+DIM*1+XX] -= tx;
 350             f[j_coord_offset+DIM*1+YY] -= ty;
 351             f[j_coord_offset+DIM*1+ZZ] -= tz;
 352
 353             /**************************
 354              * CALCULATE INTERACTIONS *
 355              **************************/
 356
 357             r02              = rsq02*rinv02;
 358
 359             /* Calculate table index by multiplying r with table scale and truncate to integer */
 360             rt               = r02*vftabscale;
 361             vfitab           = rt;
 362             vfeps            = rt-vfitab;
 363             vfitab           = 1*4*vfitab;
 364
 365             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 366             Y                = vftab[vfitab];
 367             F                = vftab[vfitab+1];
 368             Geps             = vfeps*vftab[vfitab+2];
 369             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 370             Fp               = F+Geps+Heps2;
 371             VV               = Y+vfeps*Fp;
 372             velec            = qq02*VV;
 373             FF               = Fp+Geps+2.0*Heps2;
 374             felec            = -qq02*FF*vftabscale*rinv02;
 375
 376             /* Update potential sums from outer loop */
 377             velecsum        += velec;
 378
 379             fscal            = felec;
 380
 381             /* Calculate temporary vectorial force */
 382             tx               = fscal*dx02;
 383             ty               = fscal*dy02;
 384             tz               = fscal*dz02;
 385
 386             /* Update vectorial force */
 387             fix0            += tx;
 388             fiy0            += ty;
 389             fiz0            += tz;
 390             f[j_coord_offset+DIM*2+XX] -= tx;
 391             f[j_coord_offset+DIM*2+YY] -= ty;
 392             f[j_coord_offset+DIM*2+ZZ] -= tz;
 393
 394             /**************************
 395              * CALCULATE INTERACTIONS *
 396              **************************/
 397
 398             r10              = rsq10*rinv10;
 399
 400             /* Calculate table index by multiplying r with table scale and truncate to integer */
 401             rt               = r10*vftabscale;
 402             vfitab           = rt;
 403             vfeps            = rt-vfitab;
 404             vfitab           = 1*4*vfitab;
 405
 406             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 407             Y                = vftab[vfitab];
 408             F                = vftab[vfitab+1];
 409             Geps             = vfeps*vftab[vfitab+2];
 410             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 411             Fp               = F+Geps+Heps2;
 412             VV               = Y+vfeps*Fp;
 413             velec            = qq10*VV;
 414             FF               = Fp+Geps+2.0*Heps2;
 415             felec            = -qq10*FF*vftabscale*rinv10;
 416
 417             /* Update potential sums from outer loop */
 418             velecsum        += velec;
 419
 420             fscal            = felec;
 421
 422             /* Calculate temporary vectorial force */
 423             tx               = fscal*dx10;
 424             ty               = fscal*dy10;
 425             tz               = fscal*dz10;
 426
 427             /* Update vectorial force */
 428             fix1            += tx;
 429             fiy1            += ty;
 430             fiz1            += tz;
 431             f[j_coord_offset+DIM*0+XX] -= tx;
 432             f[j_coord_offset+DIM*0+YY] -= ty;
 433             f[j_coord_offset+DIM*0+ZZ] -= tz;
 434
 435             /**************************
 436              * CALCULATE INTERACTIONS *
 437              **************************/
 438
 439             r11              = rsq11*rinv11;
 440
 441             /* Calculate table index by multiplying r with table scale and truncate to integer */
 442             rt               = r11*vftabscale;
 443             vfitab           = rt;
 444             vfeps            = rt-vfitab;
 445             vfitab           = 1*4*vfitab;
 446
 447             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 448             Y                = vftab[vfitab];
 449             F                = vftab[vfitab+1];
 450             Geps             = vfeps*vftab[vfitab+2];
 451             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 452             Fp               = F+Geps+Heps2;
 453             VV               = Y+vfeps*Fp;
 454             velec            = qq11*VV;
 455             FF               = Fp+Geps+2.0*Heps2;
 456             felec            = -qq11*FF*vftabscale*rinv11;
 457
 458             /* Update potential sums from outer loop */
 459             velecsum        += velec;
 460
 461             fscal            = felec;
 462
 463             /* Calculate temporary vectorial force */
 464             tx               = fscal*dx11;
 465             ty               = fscal*dy11;
 466             tz               = fscal*dz11;
 467
 468             /* Update vectorial force */
 469             fix1            += tx;
 470             fiy1            += ty;
 471             fiz1            += tz;
 472             f[j_coord_offset+DIM*1+XX] -= tx;
 473             f[j_coord_offset+DIM*1+YY] -= ty;
 474             f[j_coord_offset+DIM*1+ZZ] -= tz;
 475
 476             /**************************
 477              * CALCULATE INTERACTIONS *
 478              **************************/
 479
 480             r12              = rsq12*rinv12;
 481
 482             /* Calculate table index by multiplying r with table scale and truncate to integer */
 483             rt               = r12*vftabscale;
 484             vfitab           = rt;
 485             vfeps            = rt-vfitab;
 486             vfitab           = 1*4*vfitab;
 487
 488             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 489             Y                = vftab[vfitab];
 490             F                = vftab[vfitab+1];
 491             Geps             = vfeps*vftab[vfitab+2];
 492             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 493             Fp               = F+Geps+Heps2;
 494             VV               = Y+vfeps*Fp;
 495             velec            = qq12*VV;
 496             FF               = Fp+Geps+2.0*Heps2;
 497             felec            = -qq12*FF*vftabscale*rinv12;
 498
 499             /* Update potential sums from outer loop */
 500             velecsum        += velec;
 501
 502             fscal            = felec;
 503
 504             /* Calculate temporary vectorial force */
 505             tx               = fscal*dx12;
 506             ty               = fscal*dy12;
 507             tz               = fscal*dz12;
 508
 509             /* Update vectorial force */
 510             fix1            += tx;
 511             fiy1            += ty;
 512             fiz1            += tz;
 513             f[j_coord_offset+DIM*2+XX] -= tx;
 514             f[j_coord_offset+DIM*2+YY] -= ty;
 515             f[j_coord_offset+DIM*2+ZZ] -= tz;
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             r20              = rsq20*rinv20;
 522
 523             /* Calculate table index by multiplying r with table scale and truncate to integer */
 524             rt               = r20*vftabscale;
 525             vfitab           = rt;
 526             vfeps            = rt-vfitab;
 527             vfitab           = 1*4*vfitab;
 528
 529             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 530             Y                = vftab[vfitab];
 531             F                = vftab[vfitab+1];
 532             Geps             = vfeps*vftab[vfitab+2];
 533             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 534             Fp               = F+Geps+Heps2;
 535             VV               = Y+vfeps*Fp;
 536             velec            = qq20*VV;
 537             FF               = Fp+Geps+2.0*Heps2;
 538             felec            = -qq20*FF*vftabscale*rinv20;
 539
 540             /* Update potential sums from outer loop */
 541             velecsum        += velec;
 542
 543             fscal            = felec;
 544
 545             /* Calculate temporary vectorial force */
 546             tx               = fscal*dx20;
 547             ty               = fscal*dy20;
 548             tz               = fscal*dz20;
 549
 550             /* Update vectorial force */
 551             fix2            += tx;
 552             fiy2            += ty;
 553             fiz2            += tz;
 554             f[j_coord_offset+DIM*0+XX] -= tx;
 555             f[j_coord_offset+DIM*0+YY] -= ty;
 556             f[j_coord_offset+DIM*0+ZZ] -= tz;
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             r21              = rsq21*rinv21;
 563
 564             /* Calculate table index by multiplying r with table scale and truncate to integer */
 565             rt               = r21*vftabscale;
 566             vfitab           = rt;
 567             vfeps            = rt-vfitab;
 568             vfitab           = 1*4*vfitab;
 569
 570             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 571             Y                = vftab[vfitab];
 572             F                = vftab[vfitab+1];
 573             Geps             = vfeps*vftab[vfitab+2];
 574             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 575             Fp               = F+Geps+Heps2;
 576             VV               = Y+vfeps*Fp;
 577             velec            = qq21*VV;
 578             FF               = Fp+Geps+2.0*Heps2;
 579             felec            = -qq21*FF*vftabscale*rinv21;
 580
 581             /* Update potential sums from outer loop */
 582             velecsum        += velec;
 583
 584             fscal            = felec;
 585
 586             /* Calculate temporary vectorial force */
 587             tx               = fscal*dx21;
 588             ty               = fscal*dy21;
 589             tz               = fscal*dz21;
 590
 591             /* Update vectorial force */
 592             fix2            += tx;
 593             fiy2            += ty;
 594             fiz2            += tz;
 595             f[j_coord_offset+DIM*1+XX] -= tx;
 596             f[j_coord_offset+DIM*1+YY] -= ty;
 597             f[j_coord_offset+DIM*1+ZZ] -= tz;
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             r22              = rsq22*rinv22;
 604
 605             /* Calculate table index by multiplying r with table scale and truncate to integer */
 606             rt               = r22*vftabscale;
 607             vfitab           = rt;
 608             vfeps            = rt-vfitab;
 609             vfitab           = 1*4*vfitab;
 610
 611             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 612             Y                = vftab[vfitab];
 613             F                = vftab[vfitab+1];
 614             Geps             = vfeps*vftab[vfitab+2];
 615             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 616             Fp               = F+Geps+Heps2;
 617             VV               = Y+vfeps*Fp;
 618             velec            = qq22*VV;
 619             FF               = Fp+Geps+2.0*Heps2;
 620             felec            = -qq22*FF*vftabscale*rinv22;
 621
 622             /* Update potential sums from outer loop */
 623             velecsum        += velec;
 624
 625             fscal            = felec;
 626
 627             /* Calculate temporary vectorial force */
 628             tx               = fscal*dx22;
 629             ty               = fscal*dy22;
 630             tz               = fscal*dz22;
 631
 632             /* Update vectorial force */
 633             fix2            += tx;
 634             fiy2            += ty;
 635             fiz2            += tz;
 636             f[j_coord_offset+DIM*2+XX] -= tx;
 637             f[j_coord_offset+DIM*2+YY] -= ty;
 638             f[j_coord_offset+DIM*2+ZZ] -= tz;
 639
 640             /* Inner loop uses 408 flops */
 641         }
 642         /* End of innermost loop */
 643
 644         tx = ty = tz = 0;
 645         f[i_coord_offset+DIM*0+XX] += fix0;
 646         f[i_coord_offset+DIM*0+YY] += fiy0;
 647         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 648         tx                         += fix0;
 649         ty                         += fiy0;
 650         tz                         += fiz0;
 651         f[i_coord_offset+DIM*1+XX] += fix1;
 652         f[i_coord_offset+DIM*1+YY] += fiy1;
 653         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 654         tx                         += fix1;
 655         ty                         += fiy1;
 656         tz                         += fiz1;
 657         f[i_coord_offset+DIM*2+XX] += fix2;
 658         f[i_coord_offset+DIM*2+YY] += fiy2;
 659         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 660         tx                         += fix2;
 661         ty                         += fiy2;
 662         tz                         += fiz2;
 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 32 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_W3W3_VF,outeriter*32 + inneriter*408);
 684 }
 685 /*
 686  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW3W3_F_c
 687  * Electrostatics interaction: CubicSplineTable
 688  * VdW interaction:            Buckingham
 689  * Geometry:                   Water3-Water3
 690  * Calculate force/pot:        Force
 691  */
 692 void
 693 nb_kernel_ElecCSTab_VdwBham_GeomW3W3_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              vdwjidx0;
 715     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 716     int              vdwjidx1;
 717     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 718     int              vdwjidx2;
 719     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 720     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 721     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 722     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 723     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 724     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 725     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 726     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 727     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 728     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 729     real             velec,felec,velecsum,facel,crf,krf,krf2;
 730     real             *charge;
 731     int              nvdwtype;
 732     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 733     int              *vdwtype;
 734     real             *vdwparam;
 735     int              vfitab;
 736     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 737     real             *vftab;
 738
 739     x                = xx[0];
 740     f                = ff[0];
 741
 742     nri              = nlist->nri;
 743     iinr             = nlist->iinr;
 744     jindex           = nlist->jindex;
 745     jjnr             = nlist->jjnr;
 746     shiftidx         = nlist->shift;
 747     gid              = nlist->gid;
 748     shiftvec         = fr->shift_vec[0];
 749     fshift           = fr->fshift[0];
 750     facel            = fr->epsfac;
 751     charge           = mdatoms->chargeA;
 752     nvdwtype         = fr->ntype;
 753     vdwparam         = fr->nbfp;
 754     vdwtype          = mdatoms->typeA;
 755
 756     vftab            = kernel_data->table_elec->data;
 757     vftabscale       = kernel_data->table_elec->scale;
 758
 759     /* Setup water-specific parameters */
 760     inr              = nlist->iinr[0];
 761     iq0              = facel*charge[inr+0];
 762     iq1              = facel*charge[inr+1];
 763     iq2              = facel*charge[inr+2];
 764     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 765
 766     jq0              = charge[inr+0];
 767     jq1              = charge[inr+1];
 768     jq2              = charge[inr+2];
 769     vdwjidx0         = 3*vdwtype[inr+0];
 770     qq00             = iq0*jq0;
 771     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 772     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 773     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 774     qq01             = iq0*jq1;
 775     qq02             = iq0*jq2;
 776     qq10             = iq1*jq0;
 777     qq11             = iq1*jq1;
 778     qq12             = iq1*jq2;
 779     qq20             = iq2*jq0;
 780     qq21             = iq2*jq1;
 781     qq22             = iq2*jq2;
 782
 783     outeriter        = 0;
 784     inneriter        = 0;
 785
 786     /* Start outer loop over neighborlists */
 787     for(iidx=0; iidx<nri; iidx++)
 788     {
 789         /* Load shift vector for this list */
 790         i_shift_offset   = DIM*shiftidx[iidx];
 791         shX              = shiftvec[i_shift_offset+XX];
 792         shY              = shiftvec[i_shift_offset+YY];
 793         shZ              = shiftvec[i_shift_offset+ZZ];
 794
 795         /* Load limits for loop over neighbors */
 796         j_index_start    = jindex[iidx];
 797         j_index_end      = jindex[iidx+1];
 798
 799         /* Get outer coordinate index */
 800         inr              = iinr[iidx];
 801         i_coord_offset   = DIM*inr;
 802
 803         /* Load i particle coords and add shift vector */
 804         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 805         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 806         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 807         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 808         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 809         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 810         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 811         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 812         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 813
 814         fix0             = 0.0;
 815         fiy0             = 0.0;
 816         fiz0             = 0.0;
 817         fix1             = 0.0;
 818         fiy1             = 0.0;
 819         fiz1             = 0.0;
 820         fix2             = 0.0;
 821         fiy2             = 0.0;
 822         fiz2             = 0.0;
 823
 824         /* Start inner kernel loop */
 825         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 826         {
 827             /* Get j neighbor index, and coordinate index */
 828             jnr              = jjnr[jidx];
 829             j_coord_offset   = DIM*jnr;
 830
 831             /* load j atom coordinates */
 832             jx0              = x[j_coord_offset+DIM*0+XX];
 833             jy0              = x[j_coord_offset+DIM*0+YY];
 834             jz0              = x[j_coord_offset+DIM*0+ZZ];
 835             jx1              = x[j_coord_offset+DIM*1+XX];
 836             jy1              = x[j_coord_offset+DIM*1+YY];
 837             jz1              = x[j_coord_offset+DIM*1+ZZ];
 838             jx2              = x[j_coord_offset+DIM*2+XX];
 839             jy2              = x[j_coord_offset+DIM*2+YY];
 840             jz2              = x[j_coord_offset+DIM*2+ZZ];
 841
 842             /* Calculate displacement vector */
 843             dx00             = ix0 - jx0;
 844             dy00             = iy0 - jy0;
 845             dz00             = iz0 - jz0;
 846             dx01             = ix0 - jx1;
 847             dy01             = iy0 - jy1;
 848             dz01             = iz0 - jz1;
 849             dx02             = ix0 - jx2;
 850             dy02             = iy0 - jy2;
 851             dz02             = iz0 - jz2;
 852             dx10             = ix1 - jx0;
 853             dy10             = iy1 - jy0;
 854             dz10             = iz1 - jz0;
 855             dx11             = ix1 - jx1;
 856             dy11             = iy1 - jy1;
 857             dz11             = iz1 - jz1;
 858             dx12             = ix1 - jx2;
 859             dy12             = iy1 - jy2;
 860             dz12             = iz1 - jz2;
 861             dx20             = ix2 - jx0;
 862             dy20             = iy2 - jy0;
 863             dz20             = iz2 - jz0;
 864             dx21             = ix2 - jx1;
 865             dy21             = iy2 - jy1;
 866             dz21             = iz2 - jz1;
 867             dx22             = ix2 - jx2;
 868             dy22             = iy2 - jy2;
 869             dz22             = iz2 - jz2;
 870
 871             /* Calculate squared distance and things based on it */
 872             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 873             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 874             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 875             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 876             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 877             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 878             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 879             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 880             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 881
 882             rinv00           = gmx_invsqrt(rsq00);
 883             rinv01           = gmx_invsqrt(rsq01);
 884             rinv02           = gmx_invsqrt(rsq02);
 885             rinv10           = gmx_invsqrt(rsq10);
 886             rinv11           = gmx_invsqrt(rsq11);
 887             rinv12           = gmx_invsqrt(rsq12);
 888             rinv20           = gmx_invsqrt(rsq20);
 889             rinv21           = gmx_invsqrt(rsq21);
 890             rinv22           = gmx_invsqrt(rsq22);
 891
 892             rinvsq00         = rinv00*rinv00;
 893
 894             /**************************
 895              * CALCULATE INTERACTIONS *
 896              **************************/
 897
 898             r00              = rsq00*rinv00;
 899
 900             /* Calculate table index by multiplying r with table scale and truncate to integer */
 901             rt               = r00*vftabscale;
 902             vfitab           = rt;
 903             vfeps            = rt-vfitab;
 904             vfitab           = 1*4*vfitab;
 905
 906             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 907             F                = vftab[vfitab+1];
 908             Geps             = vfeps*vftab[vfitab+2];
 909             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 910             Fp               = F+Geps+Heps2;
 911             FF               = Fp+Geps+2.0*Heps2;
 912             felec            = -qq00*FF*vftabscale*rinv00;
 913
 914             /* BUCKINGHAM DISPERSION/REPULSION */
 915             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 916             vvdw6            = c6_00*rinvsix;
 917             br               = cexp2_00*r00;
 918             vvdwexp          = cexp1_00*exp(-br);
 919             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 920
 921             fscal            = felec+fvdw;
 922
 923             /* Calculate temporary vectorial force */
 924             tx               = fscal*dx00;
 925             ty               = fscal*dy00;
 926             tz               = fscal*dz00;
 927
 928             /* Update vectorial force */
 929             fix0            += tx;
 930             fiy0            += ty;
 931             fiz0            += tz;
 932             f[j_coord_offset+DIM*0+XX] -= tx;
 933             f[j_coord_offset+DIM*0+YY] -= ty;
 934             f[j_coord_offset+DIM*0+ZZ] -= tz;
 935
 936             /**************************
 937              * CALCULATE INTERACTIONS *
 938              **************************/
 939
 940             r01              = rsq01*rinv01;
 941
 942             /* Calculate table index by multiplying r with table scale and truncate to integer */
 943             rt               = r01*vftabscale;
 944             vfitab           = rt;
 945             vfeps            = rt-vfitab;
 946             vfitab           = 1*4*vfitab;
 947
 948             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 949             F                = vftab[vfitab+1];
 950             Geps             = vfeps*vftab[vfitab+2];
 951             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 952             Fp               = F+Geps+Heps2;
 953             FF               = Fp+Geps+2.0*Heps2;
 954             felec            = -qq01*FF*vftabscale*rinv01;
 955
 956             fscal            = felec;
 957
 958             /* Calculate temporary vectorial force */
 959             tx               = fscal*dx01;
 960             ty               = fscal*dy01;
 961             tz               = fscal*dz01;
 962
 963             /* Update vectorial force */
 964             fix0            += tx;
 965             fiy0            += ty;
 966             fiz0            += tz;
 967             f[j_coord_offset+DIM*1+XX] -= tx;
 968             f[j_coord_offset+DIM*1+YY] -= ty;
 969             f[j_coord_offset+DIM*1+ZZ] -= tz;
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             r02              = rsq02*rinv02;
 976
 977             /* Calculate table index by multiplying r with table scale and truncate to integer */
 978             rt               = r02*vftabscale;
 979             vfitab           = rt;
 980             vfeps            = rt-vfitab;
 981             vfitab           = 1*4*vfitab;
 982
 983             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 984             F                = vftab[vfitab+1];
 985             Geps             = vfeps*vftab[vfitab+2];
 986             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 987             Fp               = F+Geps+Heps2;
 988             FF               = Fp+Geps+2.0*Heps2;
 989             felec            = -qq02*FF*vftabscale*rinv02;
 990
 991             fscal            = felec;
 992
 993             /* Calculate temporary vectorial force */
 994             tx               = fscal*dx02;
 995             ty               = fscal*dy02;
 996             tz               = fscal*dz02;
 997
 998             /* Update vectorial force */
 999             fix0            += tx;
1000             fiy0            += ty;
1001             fiz0            += tz;
1002             f[j_coord_offset+DIM*2+XX] -= tx;
1003             f[j_coord_offset+DIM*2+YY] -= ty;
1004             f[j_coord_offset+DIM*2+ZZ] -= tz;
1005
1006             /**************************
1007              * CALCULATE INTERACTIONS *
1008              **************************/
1009
1010             r10              = rsq10*rinv10;
1011
1012             /* Calculate table index by multiplying r with table scale and truncate to integer */
1013             rt               = r10*vftabscale;
1014             vfitab           = rt;
1015             vfeps            = rt-vfitab;
1016             vfitab           = 1*4*vfitab;
1017
1018             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1019             F                = vftab[vfitab+1];
1020             Geps             = vfeps*vftab[vfitab+2];
1021             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1022             Fp               = F+Geps+Heps2;
1023             FF               = Fp+Geps+2.0*Heps2;
1024             felec            = -qq10*FF*vftabscale*rinv10;
1025
1026             fscal            = felec;
1027
1028             /* Calculate temporary vectorial force */
1029             tx               = fscal*dx10;
1030             ty               = fscal*dy10;
1031             tz               = fscal*dz10;
1032
1033             /* Update vectorial force */
1034             fix1            += tx;
1035             fiy1            += ty;
1036             fiz1            += tz;
1037             f[j_coord_offset+DIM*0+XX] -= tx;
1038             f[j_coord_offset+DIM*0+YY] -= ty;
1039             f[j_coord_offset+DIM*0+ZZ] -= tz;
1040
1041             /**************************
1042              * CALCULATE INTERACTIONS *
1043              **************************/
1044
1045             r11              = rsq11*rinv11;
1046
1047             /* Calculate table index by multiplying r with table scale and truncate to integer */
1048             rt               = r11*vftabscale;
1049             vfitab           = rt;
1050             vfeps            = rt-vfitab;
1051             vfitab           = 1*4*vfitab;
1052
1053             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1054             F                = vftab[vfitab+1];
1055             Geps             = vfeps*vftab[vfitab+2];
1056             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1057             Fp               = F+Geps+Heps2;
1058             FF               = Fp+Geps+2.0*Heps2;
1059             felec            = -qq11*FF*vftabscale*rinv11;
1060
1061             fscal            = felec;
1062
1063             /* Calculate temporary vectorial force */
1064             tx               = fscal*dx11;
1065             ty               = fscal*dy11;
1066             tz               = fscal*dz11;
1067
1068             /* Update vectorial force */
1069             fix1            += tx;
1070             fiy1            += ty;
1071             fiz1            += tz;
1072             f[j_coord_offset+DIM*1+XX] -= tx;
1073             f[j_coord_offset+DIM*1+YY] -= ty;
1074             f[j_coord_offset+DIM*1+ZZ] -= tz;
1075
1076             /**************************
1077              * CALCULATE INTERACTIONS *
1078              **************************/
1079
1080             r12              = rsq12*rinv12;
1081
1082             /* Calculate table index by multiplying r with table scale and truncate to integer */
1083             rt               = r12*vftabscale;
1084             vfitab           = rt;
1085             vfeps            = rt-vfitab;
1086             vfitab           = 1*4*vfitab;
1087
1088             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1089             F                = vftab[vfitab+1];
1090             Geps             = vfeps*vftab[vfitab+2];
1091             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1092             Fp               = F+Geps+Heps2;
1093             FF               = Fp+Geps+2.0*Heps2;
1094             felec            = -qq12*FF*vftabscale*rinv12;
1095
1096             fscal            = felec;
1097
1098             /* Calculate temporary vectorial force */
1099             tx               = fscal*dx12;
1100             ty               = fscal*dy12;
1101             tz               = fscal*dz12;
1102
1103             /* Update vectorial force */
1104             fix1            += tx;
1105             fiy1            += ty;
1106             fiz1            += tz;
1107             f[j_coord_offset+DIM*2+XX] -= tx;
1108             f[j_coord_offset+DIM*2+YY] -= ty;
1109             f[j_coord_offset+DIM*2+ZZ] -= tz;
1110
1111             /**************************
1112              * CALCULATE INTERACTIONS *
1113              **************************/
1114
1115             r20              = rsq20*rinv20;
1116
1117             /* Calculate table index by multiplying r with table scale and truncate to integer */
1118             rt               = r20*vftabscale;
1119             vfitab           = rt;
1120             vfeps            = rt-vfitab;
1121             vfitab           = 1*4*vfitab;
1122
1123             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1124             F                = vftab[vfitab+1];
1125             Geps             = vfeps*vftab[vfitab+2];
1126             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1127             Fp               = F+Geps+Heps2;
1128             FF               = Fp+Geps+2.0*Heps2;
1129             felec            = -qq20*FF*vftabscale*rinv20;
1130
1131             fscal            = felec;
1132
1133             /* Calculate temporary vectorial force */
1134             tx               = fscal*dx20;
1135             ty               = fscal*dy20;
1136             tz               = fscal*dz20;
1137
1138             /* Update vectorial force */
1139             fix2            += tx;
1140             fiy2            += ty;
1141             fiz2            += tz;
1142             f[j_coord_offset+DIM*0+XX] -= tx;
1143             f[j_coord_offset+DIM*0+YY] -= ty;
1144             f[j_coord_offset+DIM*0+ZZ] -= tz;
1145
1146             /**************************
1147              * CALCULATE INTERACTIONS *
1148              **************************/
1149
1150             r21              = rsq21*rinv21;
1151
1152             /* Calculate table index by multiplying r with table scale and truncate to integer */
1153             rt               = r21*vftabscale;
1154             vfitab           = rt;
1155             vfeps            = rt-vfitab;
1156             vfitab           = 1*4*vfitab;
1157
1158             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1159             F                = vftab[vfitab+1];
1160             Geps             = vfeps*vftab[vfitab+2];
1161             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1162             Fp               = F+Geps+Heps2;
1163             FF               = Fp+Geps+2.0*Heps2;
1164             felec            = -qq21*FF*vftabscale*rinv21;
1165
1166             fscal            = felec;
1167
1168             /* Calculate temporary vectorial force */
1169             tx               = fscal*dx21;
1170             ty               = fscal*dy21;
1171             tz               = fscal*dz21;
1172
1173             /* Update vectorial force */
1174             fix2            += tx;
1175             fiy2            += ty;
1176             fiz2            += tz;
1177             f[j_coord_offset+DIM*1+XX] -= tx;
1178             f[j_coord_offset+DIM*1+YY] -= ty;
1179             f[j_coord_offset+DIM*1+ZZ] -= tz;
1180
1181             /**************************
1182              * CALCULATE INTERACTIONS *
1183              **************************/
1184
1185             r22              = rsq22*rinv22;
1186
1187             /* Calculate table index by multiplying r with table scale and truncate to integer */
1188             rt               = r22*vftabscale;
1189             vfitab           = rt;
1190             vfeps            = rt-vfitab;
1191             vfitab           = 1*4*vfitab;
1192
1193             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1194             F                = vftab[vfitab+1];
1195             Geps             = vfeps*vftab[vfitab+2];
1196             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1197             Fp               = F+Geps+Heps2;
1198             FF               = Fp+Geps+2.0*Heps2;
1199             felec            = -qq22*FF*vftabscale*rinv22;
1200
1201             fscal            = felec;
1202
1203             /* Calculate temporary vectorial force */
1204             tx               = fscal*dx22;
1205             ty               = fscal*dy22;
1206             tz               = fscal*dz22;
1207
1208             /* Update vectorial force */
1209             fix2            += tx;
1210             fiy2            += ty;
1211             fiz2            += tz;
1212             f[j_coord_offset+DIM*2+XX] -= tx;
1213             f[j_coord_offset+DIM*2+YY] -= ty;
1214             f[j_coord_offset+DIM*2+ZZ] -= tz;
1215
1216             /* Inner loop uses 369 flops */
1217         }
1218         /* End of innermost loop */
1219
1220         tx = ty = tz = 0;
1221         f[i_coord_offset+DIM*0+XX] += fix0;
1222         f[i_coord_offset+DIM*0+YY] += fiy0;
1223         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1224         tx                         += fix0;
1225         ty                         += fiy0;
1226         tz                         += fiz0;
1227         f[i_coord_offset+DIM*1+XX] += fix1;
1228         f[i_coord_offset+DIM*1+YY] += fiy1;
1229         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1230         tx                         += fix1;
1231         ty                         += fiy1;
1232         tz                         += fiz1;
1233         f[i_coord_offset+DIM*2+XX] += fix2;
1234         f[i_coord_offset+DIM*2+YY] += fiy2;
1235         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1236         tx                         += fix2;
1237         ty                         += fiy2;
1238         tz                         += fiz2;
1239         fshift[i_shift_offset+XX]  += tx;
1240         fshift[i_shift_offset+YY]  += ty;
1241         fshift[i_shift_offset+ZZ]  += tz;
1242
1243         /* Increment number of inner iterations */
1244         inneriter                  += j_index_end - j_index_start;
1245
1246         /* Outer loop uses 30 flops */
1247     }
1248
1249     /* Increment number of outer iterations */
1250     outeriter        += nri;
1251
1252     /* Update outer/inner flops */
1253
1254     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*369);
1255 }