src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwCSTab_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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  20  * License along with GROMACS; if not, see
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     int              vdwjidx1;
  79     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2;
  81     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  84     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  85     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  86     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  87     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  88     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  89     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  90     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     int              vfitab;
  98     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  99     real             *vftab;
 100
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = fr->epsfac;
 113     charge           = mdatoms->chargeA;
 114     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     vftab            = kernel_data->table_elec_vdw->data;
 119     vftabscale       = kernel_data->table_elec_vdw->scale;
 120
 121     /* Setup water-specific parameters */
 122     inr              = nlist->iinr[0];
 123     iq0              = facel*charge[inr+0];
 124     iq1              = facel*charge[inr+1];
 125     iq2              = facel*charge[inr+2];
 126     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 127
 128     jq0              = charge[inr+0];
 129     jq1              = charge[inr+1];
 130     jq2              = charge[inr+2];
 131     vdwjidx0         = 2*vdwtype[inr+0];
 132     qq00             = iq0*jq0;
 133     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 134     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 135     qq01             = iq0*jq1;
 136     qq02             = iq0*jq2;
 137     qq10             = iq1*jq0;
 138     qq11             = iq1*jq1;
 139     qq12             = iq1*jq2;
 140     qq20             = iq2*jq0;
 141     qq21             = iq2*jq1;
 142     qq22             = iq2*jq2;
 143
 144     outeriter        = 0;
 145     inneriter        = 0;
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152         shX              = shiftvec[i_shift_offset+XX];
 153         shY              = shiftvec[i_shift_offset+YY];
 154         shZ              = shiftvec[i_shift_offset+ZZ];
 155
 156         /* Load limits for loop over neighbors */
 157         j_index_start    = jindex[iidx];
 158         j_index_end      = jindex[iidx+1];
 159
 160         /* Get outer coordinate index */
 161         inr              = iinr[iidx];
 162         i_coord_offset   = DIM*inr;
 163
 164         /* Load i particle coords and add shift vector */
 165         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 166         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 167         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 168         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 169         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 170         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 171         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 172         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 173         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 174
 175         fix0             = 0.0;
 176         fiy0             = 0.0;
 177         fiz0             = 0.0;
 178         fix1             = 0.0;
 179         fiy1             = 0.0;
 180         fiz1             = 0.0;
 181         fix2             = 0.0;
 182         fiy2             = 0.0;
 183         fiz2             = 0.0;
 184
 185         /* Reset potential sums */
 186         velecsum         = 0.0;
 187         vvdwsum          = 0.0;
 188
 189         /* Start inner kernel loop */
 190         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 191         {
 192             /* Get j neighbor index, and coordinate index */
 193             jnr              = jjnr[jidx];
 194             j_coord_offset   = DIM*jnr;
 195
 196             /* load j atom coordinates */
 197             jx0              = x[j_coord_offset+DIM*0+XX];
 198             jy0              = x[j_coord_offset+DIM*0+YY];
 199             jz0              = x[j_coord_offset+DIM*0+ZZ];
 200             jx1              = x[j_coord_offset+DIM*1+XX];
 201             jy1              = x[j_coord_offset+DIM*1+YY];
 202             jz1              = x[j_coord_offset+DIM*1+ZZ];
 203             jx2              = x[j_coord_offset+DIM*2+XX];
 204             jy2              = x[j_coord_offset+DIM*2+YY];
 205             jz2              = x[j_coord_offset+DIM*2+ZZ];
 206
 207             /* Calculate displacement vector */
 208             dx00             = ix0 - jx0;
 209             dy00             = iy0 - jy0;
 210             dz00             = iz0 - jz0;
 211             dx01             = ix0 - jx1;
 212             dy01             = iy0 - jy1;
 213             dz01             = iz0 - jz1;
 214             dx02             = ix0 - jx2;
 215             dy02             = iy0 - jy2;
 216             dz02             = iz0 - jz2;
 217             dx10             = ix1 - jx0;
 218             dy10             = iy1 - jy0;
 219             dz10             = iz1 - jz0;
 220             dx11             = ix1 - jx1;
 221             dy11             = iy1 - jy1;
 222             dz11             = iz1 - jz1;
 223             dx12             = ix1 - jx2;
 224             dy12             = iy1 - jy2;
 225             dz12             = iz1 - jz2;
 226             dx20             = ix2 - jx0;
 227             dy20             = iy2 - jy0;
 228             dz20             = iz2 - jz0;
 229             dx21             = ix2 - jx1;
 230             dy21             = iy2 - jy1;
 231             dz21             = iz2 - jz1;
 232             dx22             = ix2 - jx2;
 233             dy22             = iy2 - jy2;
 234             dz22             = iz2 - jz2;
 235
 236             /* Calculate squared distance and things based on it */
 237             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 238             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 239             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 240             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 241             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 242             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 243             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 244             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 245             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 246
 247             rinv00           = gmx_invsqrt(rsq00);
 248             rinv01           = gmx_invsqrt(rsq01);
 249             rinv02           = gmx_invsqrt(rsq02);
 250             rinv10           = gmx_invsqrt(rsq10);
 251             rinv11           = gmx_invsqrt(rsq11);
 252             rinv12           = gmx_invsqrt(rsq12);
 253             rinv20           = gmx_invsqrt(rsq20);
 254             rinv21           = gmx_invsqrt(rsq21);
 255             rinv22           = gmx_invsqrt(rsq22);
 256
 257             /**************************
 258              * CALCULATE INTERACTIONS *
 259              **************************/
 260
 261             r00              = rsq00*rinv00;
 262
 263             /* Calculate table index by multiplying r with table scale and truncate to integer */
 264             rt               = r00*vftabscale;
 265             vfitab           = rt;
 266             vfeps            = rt-vfitab;
 267             vfitab           = 3*4*vfitab;
 268
 269             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 270             Y                = vftab[vfitab];
 271             F                = vftab[vfitab+1];
 272             Geps             = vfeps*vftab[vfitab+2];
 273             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 274             Fp               = F+Geps+Heps2;
 275             VV               = Y+vfeps*Fp;
 276             velec            = qq00*VV;
 277             FF               = Fp+Geps+2.0*Heps2;
 278             felec            = -qq00*FF*vftabscale*rinv00;
 279
 280             /* CUBIC SPLINE TABLE DISPERSION */
 281             vfitab          += 4;
 282             Y                = vftab[vfitab];
 283             F                = vftab[vfitab+1];
 284             Geps             = vfeps*vftab[vfitab+2];
 285             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 286             Fp               = F+Geps+Heps2;
 287             VV               = Y+vfeps*Fp;
 288             vvdw6            = c6_00*VV;
 289             FF               = Fp+Geps+2.0*Heps2;
 290             fvdw6            = c6_00*FF;
 291
 292             /* CUBIC SPLINE TABLE REPULSION */
 293             Y                = vftab[vfitab+4];
 294             F                = vftab[vfitab+5];
 295             Geps             = vfeps*vftab[vfitab+6];
 296             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 297             Fp               = F+Geps+Heps2;
 298             VV               = Y+vfeps*Fp;
 299             vvdw12           = c12_00*VV;
 300             FF               = Fp+Geps+2.0*Heps2;
 301             fvdw12           = c12_00*FF;
 302             vvdw             = vvdw12+vvdw6;
 303             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 304
 305             /* Update potential sums from outer loop */
 306             velecsum        += velec;
 307             vvdwsum         += vvdw;
 308
 309             fscal            = felec+fvdw;
 310
 311             /* Calculate temporary vectorial force */
 312             tx               = fscal*dx00;
 313             ty               = fscal*dy00;
 314             tz               = fscal*dz00;
 315
 316             /* Update vectorial force */
 317             fix0            += tx;
 318             fiy0            += ty;
 319             fiz0            += tz;
 320             f[j_coord_offset+DIM*0+XX] -= tx;
 321             f[j_coord_offset+DIM*0+YY] -= ty;
 322             f[j_coord_offset+DIM*0+ZZ] -= tz;
 323
 324             /**************************
 325              * CALCULATE INTERACTIONS *
 326              **************************/
 327
 328             r01              = rsq01*rinv01;
 329
 330             /* Calculate table index by multiplying r with table scale and truncate to integer */
 331             rt               = r01*vftabscale;
 332             vfitab           = rt;
 333             vfeps            = rt-vfitab;
 334             vfitab           = 3*4*vfitab;
 335
 336             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 337             Y                = vftab[vfitab];
 338             F                = vftab[vfitab+1];
 339             Geps             = vfeps*vftab[vfitab+2];
 340             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 341             Fp               = F+Geps+Heps2;
 342             VV               = Y+vfeps*Fp;
 343             velec            = qq01*VV;
 344             FF               = Fp+Geps+2.0*Heps2;
 345             felec            = -qq01*FF*vftabscale*rinv01;
 346
 347             /* Update potential sums from outer loop */
 348             velecsum        += velec;
 349
 350             fscal            = felec;
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = fscal*dx01;
 354             ty               = fscal*dy01;
 355             tz               = fscal*dz01;
 356
 357             /* Update vectorial force */
 358             fix0            += tx;
 359             fiy0            += ty;
 360             fiz0            += tz;
 361             f[j_coord_offset+DIM*1+XX] -= tx;
 362             f[j_coord_offset+DIM*1+YY] -= ty;
 363             f[j_coord_offset+DIM*1+ZZ] -= tz;
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             r02              = rsq02*rinv02;
 370
 371             /* Calculate table index by multiplying r with table scale and truncate to integer */
 372             rt               = r02*vftabscale;
 373             vfitab           = rt;
 374             vfeps            = rt-vfitab;
 375             vfitab           = 3*4*vfitab;
 376
 377             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 378             Y                = vftab[vfitab];
 379             F                = vftab[vfitab+1];
 380             Geps             = vfeps*vftab[vfitab+2];
 381             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 382             Fp               = F+Geps+Heps2;
 383             VV               = Y+vfeps*Fp;
 384             velec            = qq02*VV;
 385             FF               = Fp+Geps+2.0*Heps2;
 386             felec            = -qq02*FF*vftabscale*rinv02;
 387
 388             /* Update potential sums from outer loop */
 389             velecsum        += velec;
 390
 391             fscal            = felec;
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = fscal*dx02;
 395             ty               = fscal*dy02;
 396             tz               = fscal*dz02;
 397
 398             /* Update vectorial force */
 399             fix0            += tx;
 400             fiy0            += ty;
 401             fiz0            += tz;
 402             f[j_coord_offset+DIM*2+XX] -= tx;
 403             f[j_coord_offset+DIM*2+YY] -= ty;
 404             f[j_coord_offset+DIM*2+ZZ] -= tz;
 405
 406             /**************************
 407              * CALCULATE INTERACTIONS *
 408              **************************/
 409
 410             r10              = rsq10*rinv10;
 411
 412             /* Calculate table index by multiplying r with table scale and truncate to integer */
 413             rt               = r10*vftabscale;
 414             vfitab           = rt;
 415             vfeps            = rt-vfitab;
 416             vfitab           = 3*4*vfitab;
 417
 418             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 419             Y                = vftab[vfitab];
 420             F                = vftab[vfitab+1];
 421             Geps             = vfeps*vftab[vfitab+2];
 422             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 423             Fp               = F+Geps+Heps2;
 424             VV               = Y+vfeps*Fp;
 425             velec            = qq10*VV;
 426             FF               = Fp+Geps+2.0*Heps2;
 427             felec            = -qq10*FF*vftabscale*rinv10;
 428
 429             /* Update potential sums from outer loop */
 430             velecsum        += velec;
 431
 432             fscal            = felec;
 433
 434             /* Calculate temporary vectorial force */
 435             tx               = fscal*dx10;
 436             ty               = fscal*dy10;
 437             tz               = fscal*dz10;
 438
 439             /* Update vectorial force */
 440             fix1            += tx;
 441             fiy1            += ty;
 442             fiz1            += tz;
 443             f[j_coord_offset+DIM*0+XX] -= tx;
 444             f[j_coord_offset+DIM*0+YY] -= ty;
 445             f[j_coord_offset+DIM*0+ZZ] -= tz;
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             r11              = rsq11*rinv11;
 452
 453             /* Calculate table index by multiplying r with table scale and truncate to integer */
 454             rt               = r11*vftabscale;
 455             vfitab           = rt;
 456             vfeps            = rt-vfitab;
 457             vfitab           = 3*4*vfitab;
 458
 459             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 460             Y                = vftab[vfitab];
 461             F                = vftab[vfitab+1];
 462             Geps             = vfeps*vftab[vfitab+2];
 463             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 464             Fp               = F+Geps+Heps2;
 465             VV               = Y+vfeps*Fp;
 466             velec            = qq11*VV;
 467             FF               = Fp+Geps+2.0*Heps2;
 468             felec            = -qq11*FF*vftabscale*rinv11;
 469
 470             /* Update potential sums from outer loop */
 471             velecsum        += velec;
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = fscal*dx11;
 477             ty               = fscal*dy11;
 478             tz               = fscal*dz11;
 479
 480             /* Update vectorial force */
 481             fix1            += tx;
 482             fiy1            += ty;
 483             fiz1            += tz;
 484             f[j_coord_offset+DIM*1+XX] -= tx;
 485             f[j_coord_offset+DIM*1+YY] -= ty;
 486             f[j_coord_offset+DIM*1+ZZ] -= tz;
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             r12              = rsq12*rinv12;
 493
 494             /* Calculate table index by multiplying r with table scale and truncate to integer */
 495             rt               = r12*vftabscale;
 496             vfitab           = rt;
 497             vfeps            = rt-vfitab;
 498             vfitab           = 3*4*vfitab;
 499
 500             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 501             Y                = vftab[vfitab];
 502             F                = vftab[vfitab+1];
 503             Geps             = vfeps*vftab[vfitab+2];
 504             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 505             Fp               = F+Geps+Heps2;
 506             VV               = Y+vfeps*Fp;
 507             velec            = qq12*VV;
 508             FF               = Fp+Geps+2.0*Heps2;
 509             felec            = -qq12*FF*vftabscale*rinv12;
 510
 511             /* Update potential sums from outer loop */
 512             velecsum        += velec;
 513
 514             fscal            = felec;
 515
 516             /* Calculate temporary vectorial force */
 517             tx               = fscal*dx12;
 518             ty               = fscal*dy12;
 519             tz               = fscal*dz12;
 520
 521             /* Update vectorial force */
 522             fix1            += tx;
 523             fiy1            += ty;
 524             fiz1            += tz;
 525             f[j_coord_offset+DIM*2+XX] -= tx;
 526             f[j_coord_offset+DIM*2+YY] -= ty;
 527             f[j_coord_offset+DIM*2+ZZ] -= tz;
 528
 529             /**************************
 530              * CALCULATE INTERACTIONS *
 531              **************************/
 532
 533             r20              = rsq20*rinv20;
 534
 535             /* Calculate table index by multiplying r with table scale and truncate to integer */
 536             rt               = r20*vftabscale;
 537             vfitab           = rt;
 538             vfeps            = rt-vfitab;
 539             vfitab           = 3*4*vfitab;
 540
 541             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 542             Y                = vftab[vfitab];
 543             F                = vftab[vfitab+1];
 544             Geps             = vfeps*vftab[vfitab+2];
 545             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 546             Fp               = F+Geps+Heps2;
 547             VV               = Y+vfeps*Fp;
 548             velec            = qq20*VV;
 549             FF               = Fp+Geps+2.0*Heps2;
 550             felec            = -qq20*FF*vftabscale*rinv20;
 551
 552             /* Update potential sums from outer loop */
 553             velecsum        += velec;
 554
 555             fscal            = felec;
 556
 557             /* Calculate temporary vectorial force */
 558             tx               = fscal*dx20;
 559             ty               = fscal*dy20;
 560             tz               = fscal*dz20;
 561
 562             /* Update vectorial force */
 563             fix2            += tx;
 564             fiy2            += ty;
 565             fiz2            += tz;
 566             f[j_coord_offset+DIM*0+XX] -= tx;
 567             f[j_coord_offset+DIM*0+YY] -= ty;
 568             f[j_coord_offset+DIM*0+ZZ] -= tz;
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             r21              = rsq21*rinv21;
 575
 576             /* Calculate table index by multiplying r with table scale and truncate to integer */
 577             rt               = r21*vftabscale;
 578             vfitab           = rt;
 579             vfeps            = rt-vfitab;
 580             vfitab           = 3*4*vfitab;
 581
 582             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 583             Y                = vftab[vfitab];
 584             F                = vftab[vfitab+1];
 585             Geps             = vfeps*vftab[vfitab+2];
 586             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 587             Fp               = F+Geps+Heps2;
 588             VV               = Y+vfeps*Fp;
 589             velec            = qq21*VV;
 590             FF               = Fp+Geps+2.0*Heps2;
 591             felec            = -qq21*FF*vftabscale*rinv21;
 592
 593             /* Update potential sums from outer loop */
 594             velecsum        += velec;
 595
 596             fscal            = felec;
 597
 598             /* Calculate temporary vectorial force */
 599             tx               = fscal*dx21;
 600             ty               = fscal*dy21;
 601             tz               = fscal*dz21;
 602
 603             /* Update vectorial force */
 604             fix2            += tx;
 605             fiy2            += ty;
 606             fiz2            += tz;
 607             f[j_coord_offset+DIM*1+XX] -= tx;
 608             f[j_coord_offset+DIM*1+YY] -= ty;
 609             f[j_coord_offset+DIM*1+ZZ] -= tz;
 610
 611             /**************************
 612              * CALCULATE INTERACTIONS *
 613              **************************/
 614
 615             r22              = rsq22*rinv22;
 616
 617             /* Calculate table index by multiplying r with table scale and truncate to integer */
 618             rt               = r22*vftabscale;
 619             vfitab           = rt;
 620             vfeps            = rt-vfitab;
 621             vfitab           = 3*4*vfitab;
 622
 623             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 624             Y                = vftab[vfitab];
 625             F                = vftab[vfitab+1];
 626             Geps             = vfeps*vftab[vfitab+2];
 627             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 628             Fp               = F+Geps+Heps2;
 629             VV               = Y+vfeps*Fp;
 630             velec            = qq22*VV;
 631             FF               = Fp+Geps+2.0*Heps2;
 632             felec            = -qq22*FF*vftabscale*rinv22;
 633
 634             /* Update potential sums from outer loop */
 635             velecsum        += velec;
 636
 637             fscal            = felec;
 638
 639             /* Calculate temporary vectorial force */
 640             tx               = fscal*dx22;
 641             ty               = fscal*dy22;
 642             tz               = fscal*dz22;
 643
 644             /* Update vectorial force */
 645             fix2            += tx;
 646             fiy2            += ty;
 647             fiz2            += tz;
 648             f[j_coord_offset+DIM*2+XX] -= tx;
 649             f[j_coord_offset+DIM*2+YY] -= ty;
 650             f[j_coord_offset+DIM*2+ZZ] -= tz;
 651
 652             /* Inner loop uses 400 flops */
 653         }
 654         /* End of innermost loop */
 655
 656         tx = ty = tz = 0;
 657         f[i_coord_offset+DIM*0+XX] += fix0;
 658         f[i_coord_offset+DIM*0+YY] += fiy0;
 659         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 660         tx                         += fix0;
 661         ty                         += fiy0;
 662         tz                         += fiz0;
 663         f[i_coord_offset+DIM*1+XX] += fix1;
 664         f[i_coord_offset+DIM*1+YY] += fiy1;
 665         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 666         tx                         += fix1;
 667         ty                         += fiy1;
 668         tz                         += fiz1;
 669         f[i_coord_offset+DIM*2+XX] += fix2;
 670         f[i_coord_offset+DIM*2+YY] += fiy2;
 671         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 672         tx                         += fix2;
 673         ty                         += fiy2;
 674         tz                         += fiz2;
 675         fshift[i_shift_offset+XX]  += tx;
 676         fshift[i_shift_offset+YY]  += ty;
 677         fshift[i_shift_offset+ZZ]  += tz;
 678
 679         ggid                        = gid[iidx];
 680         /* Update potential energies */
 681         kernel_data->energygrp_elec[ggid] += velecsum;
 682         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 683
 684         /* Increment number of inner iterations */
 685         inneriter                  += j_index_end - j_index_start;
 686
 687         /* Outer loop uses 32 flops */
 688     }
 689
 690     /* Increment number of outer iterations */
 691     outeriter        += nri;
 692
 693     /* Update outer/inner flops */
 694
 695     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*400);
 696 }
 697 /*
 698  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_c
 699  * Electrostatics interaction: CubicSplineTable
 700  * VdW interaction:            CubicSplineTable
 701  * Geometry:                   Water3-Water3
 702  * Calculate force/pot:        Force
 703  */
 704 void
 705 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_c
 706                     (t_nblist                    * gmx_restrict       nlist,
 707                      rvec                        * gmx_restrict          xx,
 708                      rvec                        * gmx_restrict          ff,
 709                      t_forcerec                  * gmx_restrict          fr,
 710                      t_mdatoms                   * gmx_restrict     mdatoms,
 711                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 712                      t_nrnb                      * gmx_restrict        nrnb)
 713 {
 714     int              i_shift_offset,i_coord_offset,j_coord_offset;
 715     int              j_index_start,j_index_end;
 716     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 717     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 718     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 719     real             *shiftvec,*fshift,*x,*f;
 720     int              vdwioffset0;
 721     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 722     int              vdwioffset1;
 723     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 724     int              vdwioffset2;
 725     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 726     int              vdwjidx0;
 727     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 728     int              vdwjidx1;
 729     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 730     int              vdwjidx2;
 731     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 732     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 733     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 734     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 735     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 736     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 737     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 738     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 739     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 740     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 741     real             velec,felec,velecsum,facel,crf,krf,krf2;
 742     real             *charge;
 743     int              nvdwtype;
 744     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 745     int              *vdwtype;
 746     real             *vdwparam;
 747     int              vfitab;
 748     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 749     real             *vftab;
 750
 751     x                = xx[0];
 752     f                = ff[0];
 753
 754     nri              = nlist->nri;
 755     iinr             = nlist->iinr;
 756     jindex           = nlist->jindex;
 757     jjnr             = nlist->jjnr;
 758     shiftidx         = nlist->shift;
 759     gid              = nlist->gid;
 760     shiftvec         = fr->shift_vec[0];
 761     fshift           = fr->fshift[0];
 762     facel            = fr->epsfac;
 763     charge           = mdatoms->chargeA;
 764     nvdwtype         = fr->ntype;
 765     vdwparam         = fr->nbfp;
 766     vdwtype          = mdatoms->typeA;
 767
 768     vftab            = kernel_data->table_elec_vdw->data;
 769     vftabscale       = kernel_data->table_elec_vdw->scale;
 770
 771     /* Setup water-specific parameters */
 772     inr              = nlist->iinr[0];
 773     iq0              = facel*charge[inr+0];
 774     iq1              = facel*charge[inr+1];
 775     iq2              = facel*charge[inr+2];
 776     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 777
 778     jq0              = charge[inr+0];
 779     jq1              = charge[inr+1];
 780     jq2              = charge[inr+2];
 781     vdwjidx0         = 2*vdwtype[inr+0];
 782     qq00             = iq0*jq0;
 783     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 784     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 785     qq01             = iq0*jq1;
 786     qq02             = iq0*jq2;
 787     qq10             = iq1*jq0;
 788     qq11             = iq1*jq1;
 789     qq12             = iq1*jq2;
 790     qq20             = iq2*jq0;
 791     qq21             = iq2*jq1;
 792     qq22             = iq2*jq2;
 793
 794     outeriter        = 0;
 795     inneriter        = 0;
 796
 797     /* Start outer loop over neighborlists */
 798     for(iidx=0; iidx<nri; iidx++)
 799     {
 800         /* Load shift vector for this list */
 801         i_shift_offset   = DIM*shiftidx[iidx];
 802         shX              = shiftvec[i_shift_offset+XX];
 803         shY              = shiftvec[i_shift_offset+YY];
 804         shZ              = shiftvec[i_shift_offset+ZZ];
 805
 806         /* Load limits for loop over neighbors */
 807         j_index_start    = jindex[iidx];
 808         j_index_end      = jindex[iidx+1];
 809
 810         /* Get outer coordinate index */
 811         inr              = iinr[iidx];
 812         i_coord_offset   = DIM*inr;
 813
 814         /* Load i particle coords and add shift vector */
 815         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 816         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 817         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 818         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 819         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 820         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 821         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 822         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 823         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 824
 825         fix0             = 0.0;
 826         fiy0             = 0.0;
 827         fiz0             = 0.0;
 828         fix1             = 0.0;
 829         fiy1             = 0.0;
 830         fiz1             = 0.0;
 831         fix2             = 0.0;
 832         fiy2             = 0.0;
 833         fiz2             = 0.0;
 834
 835         /* Start inner kernel loop */
 836         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 837         {
 838             /* Get j neighbor index, and coordinate index */
 839             jnr              = jjnr[jidx];
 840             j_coord_offset   = DIM*jnr;
 841
 842             /* load j atom coordinates */
 843             jx0              = x[j_coord_offset+DIM*0+XX];
 844             jy0              = x[j_coord_offset+DIM*0+YY];
 845             jz0              = x[j_coord_offset+DIM*0+ZZ];
 846             jx1              = x[j_coord_offset+DIM*1+XX];
 847             jy1              = x[j_coord_offset+DIM*1+YY];
 848             jz1              = x[j_coord_offset+DIM*1+ZZ];
 849             jx2              = x[j_coord_offset+DIM*2+XX];
 850             jy2              = x[j_coord_offset+DIM*2+YY];
 851             jz2              = x[j_coord_offset+DIM*2+ZZ];
 852
 853             /* Calculate displacement vector */
 854             dx00             = ix0 - jx0;
 855             dy00             = iy0 - jy0;
 856             dz00             = iz0 - jz0;
 857             dx01             = ix0 - jx1;
 858             dy01             = iy0 - jy1;
 859             dz01             = iz0 - jz1;
 860             dx02             = ix0 - jx2;
 861             dy02             = iy0 - jy2;
 862             dz02             = iz0 - jz2;
 863             dx10             = ix1 - jx0;
 864             dy10             = iy1 - jy0;
 865             dz10             = iz1 - jz0;
 866             dx11             = ix1 - jx1;
 867             dy11             = iy1 - jy1;
 868             dz11             = iz1 - jz1;
 869             dx12             = ix1 - jx2;
 870             dy12             = iy1 - jy2;
 871             dz12             = iz1 - jz2;
 872             dx20             = ix2 - jx0;
 873             dy20             = iy2 - jy0;
 874             dz20             = iz2 - jz0;
 875             dx21             = ix2 - jx1;
 876             dy21             = iy2 - jy1;
 877             dz21             = iz2 - jz1;
 878             dx22             = ix2 - jx2;
 879             dy22             = iy2 - jy2;
 880             dz22             = iz2 - jz2;
 881
 882             /* Calculate squared distance and things based on it */
 883             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 884             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 885             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 886             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 887             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 888             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 889             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 890             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 891             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 892
 893             rinv00           = gmx_invsqrt(rsq00);
 894             rinv01           = gmx_invsqrt(rsq01);
 895             rinv02           = gmx_invsqrt(rsq02);
 896             rinv10           = gmx_invsqrt(rsq10);
 897             rinv11           = gmx_invsqrt(rsq11);
 898             rinv12           = gmx_invsqrt(rsq12);
 899             rinv20           = gmx_invsqrt(rsq20);
 900             rinv21           = gmx_invsqrt(rsq21);
 901             rinv22           = gmx_invsqrt(rsq22);
 902
 903             /**************************
 904              * CALCULATE INTERACTIONS *
 905              **************************/
 906
 907             r00              = rsq00*rinv00;
 908
 909             /* Calculate table index by multiplying r with table scale and truncate to integer */
 910             rt               = r00*vftabscale;
 911             vfitab           = rt;
 912             vfeps            = rt-vfitab;
 913             vfitab           = 3*4*vfitab;
 914
 915             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 916             F                = vftab[vfitab+1];
 917             Geps             = vfeps*vftab[vfitab+2];
 918             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 919             Fp               = F+Geps+Heps2;
 920             FF               = Fp+Geps+2.0*Heps2;
 921             felec            = -qq00*FF*vftabscale*rinv00;
 922
 923             /* CUBIC SPLINE TABLE DISPERSION */
 924             vfitab          += 4;
 925             F                = vftab[vfitab+1];
 926             Geps             = vfeps*vftab[vfitab+2];
 927             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 928             Fp               = F+Geps+Heps2;
 929             FF               = Fp+Geps+2.0*Heps2;
 930             fvdw6            = c6_00*FF;
 931
 932             /* CUBIC SPLINE TABLE REPULSION */
 933             F                = vftab[vfitab+5];
 934             Geps             = vfeps*vftab[vfitab+6];
 935             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 936             Fp               = F+Geps+Heps2;
 937             FF               = Fp+Geps+2.0*Heps2;
 938             fvdw12           = c12_00*FF;
 939             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 940
 941             fscal            = felec+fvdw;
 942
 943             /* Calculate temporary vectorial force */
 944             tx               = fscal*dx00;
 945             ty               = fscal*dy00;
 946             tz               = fscal*dz00;
 947
 948             /* Update vectorial force */
 949             fix0            += tx;
 950             fiy0            += ty;
 951             fiz0            += tz;
 952             f[j_coord_offset+DIM*0+XX] -= tx;
 953             f[j_coord_offset+DIM*0+YY] -= ty;
 954             f[j_coord_offset+DIM*0+ZZ] -= tz;
 955
 956             /**************************
 957              * CALCULATE INTERACTIONS *
 958              **************************/
 959
 960             r01              = rsq01*rinv01;
 961
 962             /* Calculate table index by multiplying r with table scale and truncate to integer */
 963             rt               = r01*vftabscale;
 964             vfitab           = rt;
 965             vfeps            = rt-vfitab;
 966             vfitab           = 3*4*vfitab;
 967
 968             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 969             F                = vftab[vfitab+1];
 970             Geps             = vfeps*vftab[vfitab+2];
 971             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 972             Fp               = F+Geps+Heps2;
 973             FF               = Fp+Geps+2.0*Heps2;
 974             felec            = -qq01*FF*vftabscale*rinv01;
 975
 976             fscal            = felec;
 977
 978             /* Calculate temporary vectorial force */
 979             tx               = fscal*dx01;
 980             ty               = fscal*dy01;
 981             tz               = fscal*dz01;
 982
 983             /* Update vectorial force */
 984             fix0            += tx;
 985             fiy0            += ty;
 986             fiz0            += tz;
 987             f[j_coord_offset+DIM*1+XX] -= tx;
 988             f[j_coord_offset+DIM*1+YY] -= ty;
 989             f[j_coord_offset+DIM*1+ZZ] -= tz;
 990
 991             /**************************
 992              * CALCULATE INTERACTIONS *
 993              **************************/
 994
 995             r02              = rsq02*rinv02;
 996
 997             /* Calculate table index by multiplying r with table scale and truncate to integer */
 998             rt               = r02*vftabscale;
 999             vfitab           = rt;
1000             vfeps            = rt-vfitab;
1001             vfitab           = 3*4*vfitab;
1002
1003             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1004             F                = vftab[vfitab+1];
1005             Geps             = vfeps*vftab[vfitab+2];
1006             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1007             Fp               = F+Geps+Heps2;
1008             FF               = Fp+Geps+2.0*Heps2;
1009             felec            = -qq02*FF*vftabscale*rinv02;
1010
1011             fscal            = felec;
1012
1013             /* Calculate temporary vectorial force */
1014             tx               = fscal*dx02;
1015             ty               = fscal*dy02;
1016             tz               = fscal*dz02;
1017
1018             /* Update vectorial force */
1019             fix0            += tx;
1020             fiy0            += ty;
1021             fiz0            += tz;
1022             f[j_coord_offset+DIM*2+XX] -= tx;
1023             f[j_coord_offset+DIM*2+YY] -= ty;
1024             f[j_coord_offset+DIM*2+ZZ] -= tz;
1025
1026             /**************************
1027              * CALCULATE INTERACTIONS *
1028              **************************/
1029
1030             r10              = rsq10*rinv10;
1031
1032             /* Calculate table index by multiplying r with table scale and truncate to integer */
1033             rt               = r10*vftabscale;
1034             vfitab           = rt;
1035             vfeps            = rt-vfitab;
1036             vfitab           = 3*4*vfitab;
1037
1038             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1039             F                = vftab[vfitab+1];
1040             Geps             = vfeps*vftab[vfitab+2];
1041             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1042             Fp               = F+Geps+Heps2;
1043             FF               = Fp+Geps+2.0*Heps2;
1044             felec            = -qq10*FF*vftabscale*rinv10;
1045
1046             fscal            = felec;
1047
1048             /* Calculate temporary vectorial force */
1049             tx               = fscal*dx10;
1050             ty               = fscal*dy10;
1051             tz               = fscal*dz10;
1052
1053             /* Update vectorial force */
1054             fix1            += tx;
1055             fiy1            += ty;
1056             fiz1            += tz;
1057             f[j_coord_offset+DIM*0+XX] -= tx;
1058             f[j_coord_offset+DIM*0+YY] -= ty;
1059             f[j_coord_offset+DIM*0+ZZ] -= tz;
1060
1061             /**************************
1062              * CALCULATE INTERACTIONS *
1063              **************************/
1064
1065             r11              = rsq11*rinv11;
1066
1067             /* Calculate table index by multiplying r with table scale and truncate to integer */
1068             rt               = r11*vftabscale;
1069             vfitab           = rt;
1070             vfeps            = rt-vfitab;
1071             vfitab           = 3*4*vfitab;
1072
1073             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1074             F                = vftab[vfitab+1];
1075             Geps             = vfeps*vftab[vfitab+2];
1076             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1077             Fp               = F+Geps+Heps2;
1078             FF               = Fp+Geps+2.0*Heps2;
1079             felec            = -qq11*FF*vftabscale*rinv11;
1080
1081             fscal            = felec;
1082
1083             /* Calculate temporary vectorial force */
1084             tx               = fscal*dx11;
1085             ty               = fscal*dy11;
1086             tz               = fscal*dz11;
1087
1088             /* Update vectorial force */
1089             fix1            += tx;
1090             fiy1            += ty;
1091             fiz1            += tz;
1092             f[j_coord_offset+DIM*1+XX] -= tx;
1093             f[j_coord_offset+DIM*1+YY] -= ty;
1094             f[j_coord_offset+DIM*1+ZZ] -= tz;
1095
1096             /**************************
1097              * CALCULATE INTERACTIONS *
1098              **************************/
1099
1100             r12              = rsq12*rinv12;
1101
1102             /* Calculate table index by multiplying r with table scale and truncate to integer */
1103             rt               = r12*vftabscale;
1104             vfitab           = rt;
1105             vfeps            = rt-vfitab;
1106             vfitab           = 3*4*vfitab;
1107
1108             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1109             F                = vftab[vfitab+1];
1110             Geps             = vfeps*vftab[vfitab+2];
1111             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1112             Fp               = F+Geps+Heps2;
1113             FF               = Fp+Geps+2.0*Heps2;
1114             felec            = -qq12*FF*vftabscale*rinv12;
1115
1116             fscal            = felec;
1117
1118             /* Calculate temporary vectorial force */
1119             tx               = fscal*dx12;
1120             ty               = fscal*dy12;
1121             tz               = fscal*dz12;
1122
1123             /* Update vectorial force */
1124             fix1            += tx;
1125             fiy1            += ty;
1126             fiz1            += tz;
1127             f[j_coord_offset+DIM*2+XX] -= tx;
1128             f[j_coord_offset+DIM*2+YY] -= ty;
1129             f[j_coord_offset+DIM*2+ZZ] -= tz;
1130
1131             /**************************
1132              * CALCULATE INTERACTIONS *
1133              **************************/
1134
1135             r20              = rsq20*rinv20;
1136
1137             /* Calculate table index by multiplying r with table scale and truncate to integer */
1138             rt               = r20*vftabscale;
1139             vfitab           = rt;
1140             vfeps            = rt-vfitab;
1141             vfitab           = 3*4*vfitab;
1142
1143             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1144             F                = vftab[vfitab+1];
1145             Geps             = vfeps*vftab[vfitab+2];
1146             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1147             Fp               = F+Geps+Heps2;
1148             FF               = Fp+Geps+2.0*Heps2;
1149             felec            = -qq20*FF*vftabscale*rinv20;
1150
1151             fscal            = felec;
1152
1153             /* Calculate temporary vectorial force */
1154             tx               = fscal*dx20;
1155             ty               = fscal*dy20;
1156             tz               = fscal*dz20;
1157
1158             /* Update vectorial force */
1159             fix2            += tx;
1160             fiy2            += ty;
1161             fiz2            += tz;
1162             f[j_coord_offset+DIM*0+XX] -= tx;
1163             f[j_coord_offset+DIM*0+YY] -= ty;
1164             f[j_coord_offset+DIM*0+ZZ] -= tz;
1165
1166             /**************************
1167              * CALCULATE INTERACTIONS *
1168              **************************/
1169
1170             r21              = rsq21*rinv21;
1171
1172             /* Calculate table index by multiplying r with table scale and truncate to integer */
1173             rt               = r21*vftabscale;
1174             vfitab           = rt;
1175             vfeps            = rt-vfitab;
1176             vfitab           = 3*4*vfitab;
1177
1178             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1179             F                = vftab[vfitab+1];
1180             Geps             = vfeps*vftab[vfitab+2];
1181             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1182             Fp               = F+Geps+Heps2;
1183             FF               = Fp+Geps+2.0*Heps2;
1184             felec            = -qq21*FF*vftabscale*rinv21;
1185
1186             fscal            = felec;
1187
1188             /* Calculate temporary vectorial force */
1189             tx               = fscal*dx21;
1190             ty               = fscal*dy21;
1191             tz               = fscal*dz21;
1192
1193             /* Update vectorial force */
1194             fix2            += tx;
1195             fiy2            += ty;
1196             fiz2            += tz;
1197             f[j_coord_offset+DIM*1+XX] -= tx;
1198             f[j_coord_offset+DIM*1+YY] -= ty;
1199             f[j_coord_offset+DIM*1+ZZ] -= tz;
1200
1201             /**************************
1202              * CALCULATE INTERACTIONS *
1203              **************************/
1204
1205             r22              = rsq22*rinv22;
1206
1207             /* Calculate table index by multiplying r with table scale and truncate to integer */
1208             rt               = r22*vftabscale;
1209             vfitab           = rt;
1210             vfeps            = rt-vfitab;
1211             vfitab           = 3*4*vfitab;
1212
1213             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1214             F                = vftab[vfitab+1];
1215             Geps             = vfeps*vftab[vfitab+2];
1216             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1217             Fp               = F+Geps+Heps2;
1218             FF               = Fp+Geps+2.0*Heps2;
1219             felec            = -qq22*FF*vftabscale*rinv22;
1220
1221             fscal            = felec;
1222
1223             /* Calculate temporary vectorial force */
1224             tx               = fscal*dx22;
1225             ty               = fscal*dy22;
1226             tz               = fscal*dz22;
1227
1228             /* Update vectorial force */
1229             fix2            += tx;
1230             fiy2            += ty;
1231             fiz2            += tz;
1232             f[j_coord_offset+DIM*2+XX] -= tx;
1233             f[j_coord_offset+DIM*2+YY] -= ty;
1234             f[j_coord_offset+DIM*2+ZZ] -= tz;
1235
1236             /* Inner loop uses 356 flops */
1237         }
1238         /* End of innermost loop */
1239
1240         tx = ty = tz = 0;
1241         f[i_coord_offset+DIM*0+XX] += fix0;
1242         f[i_coord_offset+DIM*0+YY] += fiy0;
1243         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1244         tx                         += fix0;
1245         ty                         += fiy0;
1246         tz                         += fiz0;
1247         f[i_coord_offset+DIM*1+XX] += fix1;
1248         f[i_coord_offset+DIM*1+YY] += fiy1;
1249         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1250         tx                         += fix1;
1251         ty                         += fiy1;
1252         tz                         += fiz1;
1253         f[i_coord_offset+DIM*2+XX] += fix2;
1254         f[i_coord_offset+DIM*2+YY] += fiy2;
1255         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1256         tx                         += fix2;
1257         ty                         += fiy2;
1258         tz                         += fiz2;
1259         fshift[i_shift_offset+XX]  += tx;
1260         fshift[i_shift_offset+YY]  += ty;
1261         fshift[i_shift_offset+ZZ]  += tz;
1262
1263         /* Increment number of inner iterations */
1264         inneriter                  += j_index_end - j_index_start;
1265
1266         /* Outer loop uses 30 flops */
1267     }
1268
1269     /* Increment number of outer iterations */
1270     outeriter        += nri;
1271
1272     /* Update outer/inner flops */
1273
1274     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*356);
1275 }