src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwLJ_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      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     jq0              = charge[inr+0];
 131     jq1              = charge[inr+1];
 132     jq2              = charge[inr+2];
 133     vdwjidx0         = 2*vdwtype[inr+0];
 134     qq00             = iq0*jq0;
 135     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 136     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 137     qq01             = iq0*jq1;
 138     qq02             = iq0*jq2;
 139     qq10             = iq1*jq0;
 140     qq11             = iq1*jq1;
 141     qq12             = iq1*jq2;
 142     qq20             = iq2*jq0;
 143     qq21             = iq2*jq1;
 144     qq22             = iq2*jq2;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154         shX              = shiftvec[i_shift_offset+XX];
 155         shY              = shiftvec[i_shift_offset+YY];
 156         shZ              = shiftvec[i_shift_offset+ZZ];
 157
 158         /* Load limits for loop over neighbors */
 159         j_index_start    = jindex[iidx];
 160         j_index_end      = jindex[iidx+1];
 161
 162         /* Get outer coordinate index */
 163         inr              = iinr[iidx];
 164         i_coord_offset   = DIM*inr;
 165
 166         /* Load i particle coords and add shift vector */
 167         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 168         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 169         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 170         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 171         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 172         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 173         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 174         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 175         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 176
 177         fix0             = 0.0;
 178         fiy0             = 0.0;
 179         fiz0             = 0.0;
 180         fix1             = 0.0;
 181         fiy1             = 0.0;
 182         fiz1             = 0.0;
 183         fix2             = 0.0;
 184         fiy2             = 0.0;
 185         fiz2             = 0.0;
 186
 187         /* Reset potential sums */
 188         velecsum         = 0.0;
 189         vvdwsum          = 0.0;
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 193         {
 194             /* Get j neighbor index, and coordinate index */
 195             jnr              = jjnr[jidx];
 196             j_coord_offset   = DIM*jnr;
 197
 198             /* load j atom coordinates */
 199             jx0              = x[j_coord_offset+DIM*0+XX];
 200             jy0              = x[j_coord_offset+DIM*0+YY];
 201             jz0              = x[j_coord_offset+DIM*0+ZZ];
 202             jx1              = x[j_coord_offset+DIM*1+XX];
 203             jy1              = x[j_coord_offset+DIM*1+YY];
 204             jz1              = x[j_coord_offset+DIM*1+ZZ];
 205             jx2              = x[j_coord_offset+DIM*2+XX];
 206             jy2              = x[j_coord_offset+DIM*2+YY];
 207             jz2              = x[j_coord_offset+DIM*2+ZZ];
 208
 209             /* Calculate displacement vector */
 210             dx00             = ix0 - jx0;
 211             dy00             = iy0 - jy0;
 212             dz00             = iz0 - jz0;
 213             dx01             = ix0 - jx1;
 214             dy01             = iy0 - jy1;
 215             dz01             = iz0 - jz1;
 216             dx02             = ix0 - jx2;
 217             dy02             = iy0 - jy2;
 218             dz02             = iz0 - jz2;
 219             dx10             = ix1 - jx0;
 220             dy10             = iy1 - jy0;
 221             dz10             = iz1 - jz0;
 222             dx11             = ix1 - jx1;
 223             dy11             = iy1 - jy1;
 224             dz11             = iz1 - jz1;
 225             dx12             = ix1 - jx2;
 226             dy12             = iy1 - jy2;
 227             dz12             = iz1 - jz2;
 228             dx20             = ix2 - jx0;
 229             dy20             = iy2 - jy0;
 230             dz20             = iz2 - jz0;
 231             dx21             = ix2 - jx1;
 232             dy21             = iy2 - jy1;
 233             dz21             = iz2 - jz1;
 234             dx22             = ix2 - jx2;
 235             dy22             = iy2 - jy2;
 236             dz22             = iz2 - jz2;
 237
 238             /* Calculate squared distance and things based on it */
 239             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 240             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 241             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 242             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 243             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 244             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 245             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 246             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 247             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 248
 249             rinv00           = gmx_invsqrt(rsq00);
 250             rinv01           = gmx_invsqrt(rsq01);
 251             rinv02           = gmx_invsqrt(rsq02);
 252             rinv10           = gmx_invsqrt(rsq10);
 253             rinv11           = gmx_invsqrt(rsq11);
 254             rinv12           = gmx_invsqrt(rsq12);
 255             rinv20           = gmx_invsqrt(rsq20);
 256             rinv21           = gmx_invsqrt(rsq21);
 257             rinv22           = gmx_invsqrt(rsq22);
 258
 259             rinvsq00         = rinv00*rinv00;
 260
 261             /**************************
 262              * CALCULATE INTERACTIONS *
 263              **************************/
 264
 265             r00              = rsq00*rinv00;
 266
 267             /* Calculate table index by multiplying r with table scale and truncate to integer */
 268             rt               = r00*vftabscale;
 269             vfitab           = rt;
 270             vfeps            = rt-vfitab;
 271             vfitab           = 1*4*vfitab;
 272
 273             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 274             Y                = vftab[vfitab];
 275             F                = vftab[vfitab+1];
 276             Geps             = vfeps*vftab[vfitab+2];
 277             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 278             Fp               = F+Geps+Heps2;
 279             VV               = Y+vfeps*Fp;
 280             velec            = qq00*VV;
 281             FF               = Fp+Geps+2.0*Heps2;
 282             felec            = -qq00*FF*vftabscale*rinv00;
 283
 284             /* LENNARD-JONES DISPERSION/REPULSION */
 285
 286             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 287             vvdw6            = c6_00*rinvsix;
 288             vvdw12           = c12_00*rinvsix*rinvsix;
 289             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 290             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 291
 292             /* Update potential sums from outer loop */
 293             velecsum        += velec;
 294             vvdwsum         += vvdw;
 295
 296             fscal            = felec+fvdw;
 297
 298             /* Calculate temporary vectorial force */
 299             tx               = fscal*dx00;
 300             ty               = fscal*dy00;
 301             tz               = fscal*dz00;
 302
 303             /* Update vectorial force */
 304             fix0            += tx;
 305             fiy0            += ty;
 306             fiz0            += tz;
 307             f[j_coord_offset+DIM*0+XX] -= tx;
 308             f[j_coord_offset+DIM*0+YY] -= ty;
 309             f[j_coord_offset+DIM*0+ZZ] -= tz;
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             r01              = rsq01*rinv01;
 316
 317             /* Calculate table index by multiplying r with table scale and truncate to integer */
 318             rt               = r01*vftabscale;
 319             vfitab           = rt;
 320             vfeps            = rt-vfitab;
 321             vfitab           = 1*4*vfitab;
 322
 323             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 324             Y                = vftab[vfitab];
 325             F                = vftab[vfitab+1];
 326             Geps             = vfeps*vftab[vfitab+2];
 327             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 328             Fp               = F+Geps+Heps2;
 329             VV               = Y+vfeps*Fp;
 330             velec            = qq01*VV;
 331             FF               = Fp+Geps+2.0*Heps2;
 332             felec            = -qq01*FF*vftabscale*rinv01;
 333
 334             /* Update potential sums from outer loop */
 335             velecsum        += velec;
 336
 337             fscal            = felec;
 338
 339             /* Calculate temporary vectorial force */
 340             tx               = fscal*dx01;
 341             ty               = fscal*dy01;
 342             tz               = fscal*dz01;
 343
 344             /* Update vectorial force */
 345             fix0            += tx;
 346             fiy0            += ty;
 347             fiz0            += tz;
 348             f[j_coord_offset+DIM*1+XX] -= tx;
 349             f[j_coord_offset+DIM*1+YY] -= ty;
 350             f[j_coord_offset+DIM*1+ZZ] -= tz;
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             r02              = rsq02*rinv02;
 357
 358             /* Calculate table index by multiplying r with table scale and truncate to integer */
 359             rt               = r02*vftabscale;
 360             vfitab           = rt;
 361             vfeps            = rt-vfitab;
 362             vfitab           = 1*4*vfitab;
 363
 364             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 365             Y                = vftab[vfitab];
 366             F                = vftab[vfitab+1];
 367             Geps             = vfeps*vftab[vfitab+2];
 368             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 369             Fp               = F+Geps+Heps2;
 370             VV               = Y+vfeps*Fp;
 371             velec            = qq02*VV;
 372             FF               = Fp+Geps+2.0*Heps2;
 373             felec            = -qq02*FF*vftabscale*rinv02;
 374
 375             /* Update potential sums from outer loop */
 376             velecsum        += velec;
 377
 378             fscal            = felec;
 379
 380             /* Calculate temporary vectorial force */
 381             tx               = fscal*dx02;
 382             ty               = fscal*dy02;
 383             tz               = fscal*dz02;
 384
 385             /* Update vectorial force */
 386             fix0            += tx;
 387             fiy0            += ty;
 388             fiz0            += tz;
 389             f[j_coord_offset+DIM*2+XX] -= tx;
 390             f[j_coord_offset+DIM*2+YY] -= ty;
 391             f[j_coord_offset+DIM*2+ZZ] -= tz;
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             r10              = rsq10*rinv10;
 398
 399             /* Calculate table index by multiplying r with table scale and truncate to integer */
 400             rt               = r10*vftabscale;
 401             vfitab           = rt;
 402             vfeps            = rt-vfitab;
 403             vfitab           = 1*4*vfitab;
 404
 405             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 406             Y                = vftab[vfitab];
 407             F                = vftab[vfitab+1];
 408             Geps             = vfeps*vftab[vfitab+2];
 409             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 410             Fp               = F+Geps+Heps2;
 411             VV               = Y+vfeps*Fp;
 412             velec            = qq10*VV;
 413             FF               = Fp+Geps+2.0*Heps2;
 414             felec            = -qq10*FF*vftabscale*rinv10;
 415
 416             /* Update potential sums from outer loop */
 417             velecsum        += velec;
 418
 419             fscal            = felec;
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = fscal*dx10;
 423             ty               = fscal*dy10;
 424             tz               = fscal*dz10;
 425
 426             /* Update vectorial force */
 427             fix1            += tx;
 428             fiy1            += ty;
 429             fiz1            += tz;
 430             f[j_coord_offset+DIM*0+XX] -= tx;
 431             f[j_coord_offset+DIM*0+YY] -= ty;
 432             f[j_coord_offset+DIM*0+ZZ] -= tz;
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             r11              = rsq11*rinv11;
 439
 440             /* Calculate table index by multiplying r with table scale and truncate to integer */
 441             rt               = r11*vftabscale;
 442             vfitab           = rt;
 443             vfeps            = rt-vfitab;
 444             vfitab           = 1*4*vfitab;
 445
 446             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 447             Y                = vftab[vfitab];
 448             F                = vftab[vfitab+1];
 449             Geps             = vfeps*vftab[vfitab+2];
 450             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 451             Fp               = F+Geps+Heps2;
 452             VV               = Y+vfeps*Fp;
 453             velec            = qq11*VV;
 454             FF               = Fp+Geps+2.0*Heps2;
 455             felec            = -qq11*FF*vftabscale*rinv11;
 456
 457             /* Update potential sums from outer loop */
 458             velecsum        += velec;
 459
 460             fscal            = felec;
 461
 462             /* Calculate temporary vectorial force */
 463             tx               = fscal*dx11;
 464             ty               = fscal*dy11;
 465             tz               = fscal*dz11;
 466
 467             /* Update vectorial force */
 468             fix1            += tx;
 469             fiy1            += ty;
 470             fiz1            += tz;
 471             f[j_coord_offset+DIM*1+XX] -= tx;
 472             f[j_coord_offset+DIM*1+YY] -= ty;
 473             f[j_coord_offset+DIM*1+ZZ] -= tz;
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             r12              = rsq12*rinv12;
 480
 481             /* Calculate table index by multiplying r with table scale and truncate to integer */
 482             rt               = r12*vftabscale;
 483             vfitab           = rt;
 484             vfeps            = rt-vfitab;
 485             vfitab           = 1*4*vfitab;
 486
 487             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 488             Y                = vftab[vfitab];
 489             F                = vftab[vfitab+1];
 490             Geps             = vfeps*vftab[vfitab+2];
 491             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 492             Fp               = F+Geps+Heps2;
 493             VV               = Y+vfeps*Fp;
 494             velec            = qq12*VV;
 495             FF               = Fp+Geps+2.0*Heps2;
 496             felec            = -qq12*FF*vftabscale*rinv12;
 497
 498             /* Update potential sums from outer loop */
 499             velecsum        += velec;
 500
 501             fscal            = felec;
 502
 503             /* Calculate temporary vectorial force */
 504             tx               = fscal*dx12;
 505             ty               = fscal*dy12;
 506             tz               = fscal*dz12;
 507
 508             /* Update vectorial force */
 509             fix1            += tx;
 510             fiy1            += ty;
 511             fiz1            += tz;
 512             f[j_coord_offset+DIM*2+XX] -= tx;
 513             f[j_coord_offset+DIM*2+YY] -= ty;
 514             f[j_coord_offset+DIM*2+ZZ] -= tz;
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             r20              = rsq20*rinv20;
 521
 522             /* Calculate table index by multiplying r with table scale and truncate to integer */
 523             rt               = r20*vftabscale;
 524             vfitab           = rt;
 525             vfeps            = rt-vfitab;
 526             vfitab           = 1*4*vfitab;
 527
 528             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 529             Y                = vftab[vfitab];
 530             F                = vftab[vfitab+1];
 531             Geps             = vfeps*vftab[vfitab+2];
 532             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 533             Fp               = F+Geps+Heps2;
 534             VV               = Y+vfeps*Fp;
 535             velec            = qq20*VV;
 536             FF               = Fp+Geps+2.0*Heps2;
 537             felec            = -qq20*FF*vftabscale*rinv20;
 538
 539             /* Update potential sums from outer loop */
 540             velecsum        += velec;
 541
 542             fscal            = felec;
 543
 544             /* Calculate temporary vectorial force */
 545             tx               = fscal*dx20;
 546             ty               = fscal*dy20;
 547             tz               = fscal*dz20;
 548
 549             /* Update vectorial force */
 550             fix2            += tx;
 551             fiy2            += ty;
 552             fiz2            += tz;
 553             f[j_coord_offset+DIM*0+XX] -= tx;
 554             f[j_coord_offset+DIM*0+YY] -= ty;
 555             f[j_coord_offset+DIM*0+ZZ] -= tz;
 556
 557             /**************************
 558              * CALCULATE INTERACTIONS *
 559              **************************/
 560
 561             r21              = rsq21*rinv21;
 562
 563             /* Calculate table index by multiplying r with table scale and truncate to integer */
 564             rt               = r21*vftabscale;
 565             vfitab           = rt;
 566             vfeps            = rt-vfitab;
 567             vfitab           = 1*4*vfitab;
 568
 569             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 570             Y                = vftab[vfitab];
 571             F                = vftab[vfitab+1];
 572             Geps             = vfeps*vftab[vfitab+2];
 573             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 574             Fp               = F+Geps+Heps2;
 575             VV               = Y+vfeps*Fp;
 576             velec            = qq21*VV;
 577             FF               = Fp+Geps+2.0*Heps2;
 578             felec            = -qq21*FF*vftabscale*rinv21;
 579
 580             /* Update potential sums from outer loop */
 581             velecsum        += velec;
 582
 583             fscal            = felec;
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = fscal*dx21;
 587             ty               = fscal*dy21;
 588             tz               = fscal*dz21;
 589
 590             /* Update vectorial force */
 591             fix2            += tx;
 592             fiy2            += ty;
 593             fiz2            += tz;
 594             f[j_coord_offset+DIM*1+XX] -= tx;
 595             f[j_coord_offset+DIM*1+YY] -= ty;
 596             f[j_coord_offset+DIM*1+ZZ] -= tz;
 597
 598             /**************************
 599              * CALCULATE INTERACTIONS *
 600              **************************/
 601
 602             r22              = rsq22*rinv22;
 603
 604             /* Calculate table index by multiplying r with table scale and truncate to integer */
 605             rt               = r22*vftabscale;
 606             vfitab           = rt;
 607             vfeps            = rt-vfitab;
 608             vfitab           = 1*4*vfitab;
 609
 610             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 611             Y                = vftab[vfitab];
 612             F                = vftab[vfitab+1];
 613             Geps             = vfeps*vftab[vfitab+2];
 614             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 615             Fp               = F+Geps+Heps2;
 616             VV               = Y+vfeps*Fp;
 617             velec            = qq22*VV;
 618             FF               = Fp+Geps+2.0*Heps2;
 619             felec            = -qq22*FF*vftabscale*rinv22;
 620
 621             /* Update potential sums from outer loop */
 622             velecsum        += velec;
 623
 624             fscal            = felec;
 625
 626             /* Calculate temporary vectorial force */
 627             tx               = fscal*dx22;
 628             ty               = fscal*dy22;
 629             tz               = fscal*dz22;
 630
 631             /* Update vectorial force */
 632             fix2            += tx;
 633             fiy2            += ty;
 634             fiz2            += tz;
 635             f[j_coord_offset+DIM*2+XX] -= tx;
 636             f[j_coord_offset+DIM*2+YY] -= ty;
 637             f[j_coord_offset+DIM*2+ZZ] -= tz;
 638
 639             /* Inner loop uses 382 flops */
 640         }
 641         /* End of innermost loop */
 642
 643         tx = ty = tz = 0;
 644         f[i_coord_offset+DIM*0+XX] += fix0;
 645         f[i_coord_offset+DIM*0+YY] += fiy0;
 646         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 647         tx                         += fix0;
 648         ty                         += fiy0;
 649         tz                         += fiz0;
 650         f[i_coord_offset+DIM*1+XX] += fix1;
 651         f[i_coord_offset+DIM*1+YY] += fiy1;
 652         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 653         tx                         += fix1;
 654         ty                         += fiy1;
 655         tz                         += fiz1;
 656         f[i_coord_offset+DIM*2+XX] += fix2;
 657         f[i_coord_offset+DIM*2+YY] += fiy2;
 658         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 659         tx                         += fix2;
 660         ty                         += fiy2;
 661         tz                         += fiz2;
 662         fshift[i_shift_offset+XX]  += tx;
 663         fshift[i_shift_offset+YY]  += ty;
 664         fshift[i_shift_offset+ZZ]  += tz;
 665
 666         ggid                        = gid[iidx];
 667         /* Update potential energies */
 668         kernel_data->energygrp_elec[ggid] += velecsum;
 669         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 670
 671         /* Increment number of inner iterations */
 672         inneriter                  += j_index_end - j_index_start;
 673
 674         /* Outer loop uses 32 flops */
 675     }
 676
 677     /* Increment number of outer iterations */
 678     outeriter        += nri;
 679
 680     /* Update outer/inner flops */
 681
 682     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*382);
 683 }
 684 /*
 685  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_c
 686  * Electrostatics interaction: CubicSplineTable
 687  * VdW interaction:            LennardJones
 688  * Geometry:                   Water3-Water3
 689  * Calculate force/pot:        Force
 690  */
 691 void
 692 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_c
 693                     (t_nblist                    * gmx_restrict       nlist,
 694                      rvec                        * gmx_restrict          xx,
 695                      rvec                        * gmx_restrict          ff,
 696                      t_forcerec                  * gmx_restrict          fr,
 697                      t_mdatoms                   * gmx_restrict     mdatoms,
 698                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 699                      t_nrnb                      * gmx_restrict        nrnb)
 700 {
 701     int              i_shift_offset,i_coord_offset,j_coord_offset;
 702     int              j_index_start,j_index_end;
 703     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 704     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 705     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 706     real             *shiftvec,*fshift,*x,*f;
 707     int              vdwioffset0;
 708     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 709     int              vdwioffset1;
 710     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 711     int              vdwioffset2;
 712     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 713     int              vdwjidx0;
 714     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 715     int              vdwjidx1;
 716     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 717     int              vdwjidx2;
 718     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 719     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 720     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 721     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 722     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 723     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 724     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 725     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 726     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 727     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 728     real             velec,felec,velecsum,facel,crf,krf,krf2;
 729     real             *charge;
 730     int              nvdwtype;
 731     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 732     int              *vdwtype;
 733     real             *vdwparam;
 734     int              vfitab;
 735     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 736     real             *vftab;
 737
 738     x                = xx[0];
 739     f                = ff[0];
 740
 741     nri              = nlist->nri;
 742     iinr             = nlist->iinr;
 743     jindex           = nlist->jindex;
 744     jjnr             = nlist->jjnr;
 745     shiftidx         = nlist->shift;
 746     gid              = nlist->gid;
 747     shiftvec         = fr->shift_vec[0];
 748     fshift           = fr->fshift[0];
 749     facel            = fr->epsfac;
 750     charge           = mdatoms->chargeA;
 751     nvdwtype         = fr->ntype;
 752     vdwparam         = fr->nbfp;
 753     vdwtype          = mdatoms->typeA;
 754
 755     vftab            = kernel_data->table_elec->data;
 756     vftabscale       = kernel_data->table_elec->scale;
 757
 758     /* Setup water-specific parameters */
 759     inr              = nlist->iinr[0];
 760     iq0              = facel*charge[inr+0];
 761     iq1              = facel*charge[inr+1];
 762     iq2              = facel*charge[inr+2];
 763     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 764
 765     jq0              = charge[inr+0];
 766     jq1              = charge[inr+1];
 767     jq2              = charge[inr+2];
 768     vdwjidx0         = 2*vdwtype[inr+0];
 769     qq00             = iq0*jq0;
 770     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 771     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 772     qq01             = iq0*jq1;
 773     qq02             = iq0*jq2;
 774     qq10             = iq1*jq0;
 775     qq11             = iq1*jq1;
 776     qq12             = iq1*jq2;
 777     qq20             = iq2*jq0;
 778     qq21             = iq2*jq1;
 779     qq22             = iq2*jq2;
 780
 781     outeriter        = 0;
 782     inneriter        = 0;
 783
 784     /* Start outer loop over neighborlists */
 785     for(iidx=0; iidx<nri; iidx++)
 786     {
 787         /* Load shift vector for this list */
 788         i_shift_offset   = DIM*shiftidx[iidx];
 789         shX              = shiftvec[i_shift_offset+XX];
 790         shY              = shiftvec[i_shift_offset+YY];
 791         shZ              = shiftvec[i_shift_offset+ZZ];
 792
 793         /* Load limits for loop over neighbors */
 794         j_index_start    = jindex[iidx];
 795         j_index_end      = jindex[iidx+1];
 796
 797         /* Get outer coordinate index */
 798         inr              = iinr[iidx];
 799         i_coord_offset   = DIM*inr;
 800
 801         /* Load i particle coords and add shift vector */
 802         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 803         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 804         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 805         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 806         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 807         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 808         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 809         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 810         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 811
 812         fix0             = 0.0;
 813         fiy0             = 0.0;
 814         fiz0             = 0.0;
 815         fix1             = 0.0;
 816         fiy1             = 0.0;
 817         fiz1             = 0.0;
 818         fix2             = 0.0;
 819         fiy2             = 0.0;
 820         fiz2             = 0.0;
 821
 822         /* Start inner kernel loop */
 823         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 824         {
 825             /* Get j neighbor index, and coordinate index */
 826             jnr              = jjnr[jidx];
 827             j_coord_offset   = DIM*jnr;
 828
 829             /* load j atom coordinates */
 830             jx0              = x[j_coord_offset+DIM*0+XX];
 831             jy0              = x[j_coord_offset+DIM*0+YY];
 832             jz0              = x[j_coord_offset+DIM*0+ZZ];
 833             jx1              = x[j_coord_offset+DIM*1+XX];
 834             jy1              = x[j_coord_offset+DIM*1+YY];
 835             jz1              = x[j_coord_offset+DIM*1+ZZ];
 836             jx2              = x[j_coord_offset+DIM*2+XX];
 837             jy2              = x[j_coord_offset+DIM*2+YY];
 838             jz2              = x[j_coord_offset+DIM*2+ZZ];
 839
 840             /* Calculate displacement vector */
 841             dx00             = ix0 - jx0;
 842             dy00             = iy0 - jy0;
 843             dz00             = iz0 - jz0;
 844             dx01             = ix0 - jx1;
 845             dy01             = iy0 - jy1;
 846             dz01             = iz0 - jz1;
 847             dx02             = ix0 - jx2;
 848             dy02             = iy0 - jy2;
 849             dz02             = iz0 - jz2;
 850             dx10             = ix1 - jx0;
 851             dy10             = iy1 - jy0;
 852             dz10             = iz1 - jz0;
 853             dx11             = ix1 - jx1;
 854             dy11             = iy1 - jy1;
 855             dz11             = iz1 - jz1;
 856             dx12             = ix1 - jx2;
 857             dy12             = iy1 - jy2;
 858             dz12             = iz1 - jz2;
 859             dx20             = ix2 - jx0;
 860             dy20             = iy2 - jy0;
 861             dz20             = iz2 - jz0;
 862             dx21             = ix2 - jx1;
 863             dy21             = iy2 - jy1;
 864             dz21             = iz2 - jz1;
 865             dx22             = ix2 - jx2;
 866             dy22             = iy2 - jy2;
 867             dz22             = iz2 - jz2;
 868
 869             /* Calculate squared distance and things based on it */
 870             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 871             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 872             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 873             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 874             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 875             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 876             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 877             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 878             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 879
 880             rinv00           = gmx_invsqrt(rsq00);
 881             rinv01           = gmx_invsqrt(rsq01);
 882             rinv02           = gmx_invsqrt(rsq02);
 883             rinv10           = gmx_invsqrt(rsq10);
 884             rinv11           = gmx_invsqrt(rsq11);
 885             rinv12           = gmx_invsqrt(rsq12);
 886             rinv20           = gmx_invsqrt(rsq20);
 887             rinv21           = gmx_invsqrt(rsq21);
 888             rinv22           = gmx_invsqrt(rsq22);
 889
 890             rinvsq00         = rinv00*rinv00;
 891
 892             /**************************
 893              * CALCULATE INTERACTIONS *
 894              **************************/
 895
 896             r00              = rsq00*rinv00;
 897
 898             /* Calculate table index by multiplying r with table scale and truncate to integer */
 899             rt               = r00*vftabscale;
 900             vfitab           = rt;
 901             vfeps            = rt-vfitab;
 902             vfitab           = 1*4*vfitab;
 903
 904             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 905             F                = vftab[vfitab+1];
 906             Geps             = vfeps*vftab[vfitab+2];
 907             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 908             Fp               = F+Geps+Heps2;
 909             FF               = Fp+Geps+2.0*Heps2;
 910             felec            = -qq00*FF*vftabscale*rinv00;
 911
 912             /* LENNARD-JONES DISPERSION/REPULSION */
 913
 914             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 915             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 916
 917             fscal            = felec+fvdw;
 918
 919             /* Calculate temporary vectorial force */
 920             tx               = fscal*dx00;
 921             ty               = fscal*dy00;
 922             tz               = fscal*dz00;
 923
 924             /* Update vectorial force */
 925             fix0            += tx;
 926             fiy0            += ty;
 927             fiz0            += tz;
 928             f[j_coord_offset+DIM*0+XX] -= tx;
 929             f[j_coord_offset+DIM*0+YY] -= ty;
 930             f[j_coord_offset+DIM*0+ZZ] -= tz;
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             r01              = rsq01*rinv01;
 937
 938             /* Calculate table index by multiplying r with table scale and truncate to integer */
 939             rt               = r01*vftabscale;
 940             vfitab           = rt;
 941             vfeps            = rt-vfitab;
 942             vfitab           = 1*4*vfitab;
 943
 944             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 945             F                = vftab[vfitab+1];
 946             Geps             = vfeps*vftab[vfitab+2];
 947             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 948             Fp               = F+Geps+Heps2;
 949             FF               = Fp+Geps+2.0*Heps2;
 950             felec            = -qq01*FF*vftabscale*rinv01;
 951
 952             fscal            = felec;
 953
 954             /* Calculate temporary vectorial force */
 955             tx               = fscal*dx01;
 956             ty               = fscal*dy01;
 957             tz               = fscal*dz01;
 958
 959             /* Update vectorial force */
 960             fix0            += tx;
 961             fiy0            += ty;
 962             fiz0            += tz;
 963             f[j_coord_offset+DIM*1+XX] -= tx;
 964             f[j_coord_offset+DIM*1+YY] -= ty;
 965             f[j_coord_offset+DIM*1+ZZ] -= tz;
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             r02              = rsq02*rinv02;
 972
 973             /* Calculate table index by multiplying r with table scale and truncate to integer */
 974             rt               = r02*vftabscale;
 975             vfitab           = rt;
 976             vfeps            = rt-vfitab;
 977             vfitab           = 1*4*vfitab;
 978
 979             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 980             F                = vftab[vfitab+1];
 981             Geps             = vfeps*vftab[vfitab+2];
 982             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 983             Fp               = F+Geps+Heps2;
 984             FF               = Fp+Geps+2.0*Heps2;
 985             felec            = -qq02*FF*vftabscale*rinv02;
 986
 987             fscal            = felec;
 988
 989             /* Calculate temporary vectorial force */
 990             tx               = fscal*dx02;
 991             ty               = fscal*dy02;
 992             tz               = fscal*dz02;
 993
 994             /* Update vectorial force */
 995             fix0            += tx;
 996             fiy0            += ty;
 997             fiz0            += tz;
 998             f[j_coord_offset+DIM*2+XX] -= tx;
 999             f[j_coord_offset+DIM*2+YY] -= ty;
1000             f[j_coord_offset+DIM*2+ZZ] -= tz;
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             r10              = rsq10*rinv10;
1007
1008             /* Calculate table index by multiplying r with table scale and truncate to integer */
1009             rt               = r10*vftabscale;
1010             vfitab           = rt;
1011             vfeps            = rt-vfitab;
1012             vfitab           = 1*4*vfitab;
1013
1014             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1015             F                = vftab[vfitab+1];
1016             Geps             = vfeps*vftab[vfitab+2];
1017             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1018             Fp               = F+Geps+Heps2;
1019             FF               = Fp+Geps+2.0*Heps2;
1020             felec            = -qq10*FF*vftabscale*rinv10;
1021
1022             fscal            = felec;
1023
1024             /* Calculate temporary vectorial force */
1025             tx               = fscal*dx10;
1026             ty               = fscal*dy10;
1027             tz               = fscal*dz10;
1028
1029             /* Update vectorial force */
1030             fix1            += tx;
1031             fiy1            += ty;
1032             fiz1            += tz;
1033             f[j_coord_offset+DIM*0+XX] -= tx;
1034             f[j_coord_offset+DIM*0+YY] -= ty;
1035             f[j_coord_offset+DIM*0+ZZ] -= tz;
1036
1037             /**************************
1038              * CALCULATE INTERACTIONS *
1039              **************************/
1040
1041             r11              = rsq11*rinv11;
1042
1043             /* Calculate table index by multiplying r with table scale and truncate to integer */
1044             rt               = r11*vftabscale;
1045             vfitab           = rt;
1046             vfeps            = rt-vfitab;
1047             vfitab           = 1*4*vfitab;
1048
1049             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1050             F                = vftab[vfitab+1];
1051             Geps             = vfeps*vftab[vfitab+2];
1052             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1053             Fp               = F+Geps+Heps2;
1054             FF               = Fp+Geps+2.0*Heps2;
1055             felec            = -qq11*FF*vftabscale*rinv11;
1056
1057             fscal            = felec;
1058
1059             /* Calculate temporary vectorial force */
1060             tx               = fscal*dx11;
1061             ty               = fscal*dy11;
1062             tz               = fscal*dz11;
1063
1064             /* Update vectorial force */
1065             fix1            += tx;
1066             fiy1            += ty;
1067             fiz1            += tz;
1068             f[j_coord_offset+DIM*1+XX] -= tx;
1069             f[j_coord_offset+DIM*1+YY] -= ty;
1070             f[j_coord_offset+DIM*1+ZZ] -= tz;
1071
1072             /**************************
1073              * CALCULATE INTERACTIONS *
1074              **************************/
1075
1076             r12              = rsq12*rinv12;
1077
1078             /* Calculate table index by multiplying r with table scale and truncate to integer */
1079             rt               = r12*vftabscale;
1080             vfitab           = rt;
1081             vfeps            = rt-vfitab;
1082             vfitab           = 1*4*vfitab;
1083
1084             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1085             F                = vftab[vfitab+1];
1086             Geps             = vfeps*vftab[vfitab+2];
1087             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1088             Fp               = F+Geps+Heps2;
1089             FF               = Fp+Geps+2.0*Heps2;
1090             felec            = -qq12*FF*vftabscale*rinv12;
1091
1092             fscal            = felec;
1093
1094             /* Calculate temporary vectorial force */
1095             tx               = fscal*dx12;
1096             ty               = fscal*dy12;
1097             tz               = fscal*dz12;
1098
1099             /* Update vectorial force */
1100             fix1            += tx;
1101             fiy1            += ty;
1102             fiz1            += tz;
1103             f[j_coord_offset+DIM*2+XX] -= tx;
1104             f[j_coord_offset+DIM*2+YY] -= ty;
1105             f[j_coord_offset+DIM*2+ZZ] -= tz;
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             r20              = rsq20*rinv20;
1112
1113             /* Calculate table index by multiplying r with table scale and truncate to integer */
1114             rt               = r20*vftabscale;
1115             vfitab           = rt;
1116             vfeps            = rt-vfitab;
1117             vfitab           = 1*4*vfitab;
1118
1119             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1120             F                = vftab[vfitab+1];
1121             Geps             = vfeps*vftab[vfitab+2];
1122             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1123             Fp               = F+Geps+Heps2;
1124             FF               = Fp+Geps+2.0*Heps2;
1125             felec            = -qq20*FF*vftabscale*rinv20;
1126
1127             fscal            = felec;
1128
1129             /* Calculate temporary vectorial force */
1130             tx               = fscal*dx20;
1131             ty               = fscal*dy20;
1132             tz               = fscal*dz20;
1133
1134             /* Update vectorial force */
1135             fix2            += tx;
1136             fiy2            += ty;
1137             fiz2            += tz;
1138             f[j_coord_offset+DIM*0+XX] -= tx;
1139             f[j_coord_offset+DIM*0+YY] -= ty;
1140             f[j_coord_offset+DIM*0+ZZ] -= tz;
1141
1142             /**************************
1143              * CALCULATE INTERACTIONS *
1144              **************************/
1145
1146             r21              = rsq21*rinv21;
1147
1148             /* Calculate table index by multiplying r with table scale and truncate to integer */
1149             rt               = r21*vftabscale;
1150             vfitab           = rt;
1151             vfeps            = rt-vfitab;
1152             vfitab           = 1*4*vfitab;
1153
1154             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1155             F                = vftab[vfitab+1];
1156             Geps             = vfeps*vftab[vfitab+2];
1157             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1158             Fp               = F+Geps+Heps2;
1159             FF               = Fp+Geps+2.0*Heps2;
1160             felec            = -qq21*FF*vftabscale*rinv21;
1161
1162             fscal            = felec;
1163
1164             /* Calculate temporary vectorial force */
1165             tx               = fscal*dx21;
1166             ty               = fscal*dy21;
1167             tz               = fscal*dz21;
1168
1169             /* Update vectorial force */
1170             fix2            += tx;
1171             fiy2            += ty;
1172             fiz2            += tz;
1173             f[j_coord_offset+DIM*1+XX] -= tx;
1174             f[j_coord_offset+DIM*1+YY] -= ty;
1175             f[j_coord_offset+DIM*1+ZZ] -= tz;
1176
1177             /**************************
1178              * CALCULATE INTERACTIONS *
1179              **************************/
1180
1181             r22              = rsq22*rinv22;
1182
1183             /* Calculate table index by multiplying r with table scale and truncate to integer */
1184             rt               = r22*vftabscale;
1185             vfitab           = rt;
1186             vfeps            = rt-vfitab;
1187             vfitab           = 1*4*vfitab;
1188
1189             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1190             F                = vftab[vfitab+1];
1191             Geps             = vfeps*vftab[vfitab+2];
1192             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1193             Fp               = F+Geps+Heps2;
1194             FF               = Fp+Geps+2.0*Heps2;
1195             felec            = -qq22*FF*vftabscale*rinv22;
1196
1197             fscal            = felec;
1198
1199             /* Calculate temporary vectorial force */
1200             tx               = fscal*dx22;
1201             ty               = fscal*dy22;
1202             tz               = fscal*dz22;
1203
1204             /* Update vectorial force */
1205             fix2            += tx;
1206             fiy2            += ty;
1207             fiz2            += tz;
1208             f[j_coord_offset+DIM*2+XX] -= tx;
1209             f[j_coord_offset+DIM*2+YY] -= ty;
1210             f[j_coord_offset+DIM*2+ZZ] -= tz;
1211
1212             /* Inner loop uses 341 flops */
1213         }
1214         /* End of innermost loop */
1215
1216         tx = ty = tz = 0;
1217         f[i_coord_offset+DIM*0+XX] += fix0;
1218         f[i_coord_offset+DIM*0+YY] += fiy0;
1219         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1220         tx                         += fix0;
1221         ty                         += fiy0;
1222         tz                         += fiz0;
1223         f[i_coord_offset+DIM*1+XX] += fix1;
1224         f[i_coord_offset+DIM*1+YY] += fiy1;
1225         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1226         tx                         += fix1;
1227         ty                         += fiy1;
1228         tz                         += fiz1;
1229         f[i_coord_offset+DIM*2+XX] += fix2;
1230         f[i_coord_offset+DIM*2+YY] += fiy2;
1231         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1232         tx                         += fix2;
1233         ty                         += fiy2;
1234         tz                         += fiz2;
1235         fshift[i_shift_offset+XX]  += tx;
1236         fshift[i_shift_offset+YY]  += ty;
1237         fshift[i_shift_offset+ZZ]  += tz;
1238
1239         /* Increment number of inner iterations */
1240         inneriter                  += j_index_end - j_index_start;
1241
1242         /* Outer loop uses 30 flops */
1243     }
1244
1245     /* Increment number of outer iterations */
1246     outeriter        += nri;
1247
1248     /* Update outer/inner flops */
1249
1250     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*341);
1251 }