src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_GeomW3W3_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW3W3_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwBham_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->data;
 119     vftabscale       = kernel_data->table_elec->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      = 3*nvdwtype*vdwtype[inr+0];
 127
 128     jq0              = charge[inr+0];
 129     jq1              = charge[inr+1];
 130     jq2              = charge[inr+2];
 131     vdwjidx0         = 3*vdwtype[inr+0];
 132     qq00             = iq0*jq0;
 133     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 134     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 135     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 136     qq01             = iq0*jq1;
 137     qq02             = iq0*jq2;
 138     qq10             = iq1*jq0;
 139     qq11             = iq1*jq1;
 140     qq12             = iq1*jq2;
 141     qq20             = iq2*jq0;
 142     qq21             = iq2*jq1;
 143     qq22             = iq2*jq2;
 144
 145     outeriter        = 0;
 146     inneriter        = 0;
 147
 148     /* Start outer loop over neighborlists */
 149     for(iidx=0; iidx<nri; iidx++)
 150     {
 151         /* Load shift vector for this list */
 152         i_shift_offset   = DIM*shiftidx[iidx];
 153         shX              = shiftvec[i_shift_offset+XX];
 154         shY              = shiftvec[i_shift_offset+YY];
 155         shZ              = shiftvec[i_shift_offset+ZZ];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 167         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 168         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 169         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 170         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 171         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 172         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 173         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 174         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 175
 176         fix0             = 0.0;
 177         fiy0             = 0.0;
 178         fiz0             = 0.0;
 179         fix1             = 0.0;
 180         fiy1             = 0.0;
 181         fiz1             = 0.0;
 182         fix2             = 0.0;
 183         fiy2             = 0.0;
 184         fiz2             = 0.0;
 185
 186         /* Reset potential sums */
 187         velecsum         = 0.0;
 188         vvdwsum          = 0.0;
 189
 190         /* Start inner kernel loop */
 191         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 192         {
 193             /* Get j neighbor index, and coordinate index */
 194             jnr              = jjnr[jidx];
 195             j_coord_offset   = DIM*jnr;
 196
 197             /* load j atom coordinates */
 198             jx0              = x[j_coord_offset+DIM*0+XX];
 199             jy0              = x[j_coord_offset+DIM*0+YY];
 200             jz0              = x[j_coord_offset+DIM*0+ZZ];
 201             jx1              = x[j_coord_offset+DIM*1+XX];
 202             jy1              = x[j_coord_offset+DIM*1+YY];
 203             jz1              = x[j_coord_offset+DIM*1+ZZ];
 204             jx2              = x[j_coord_offset+DIM*2+XX];
 205             jy2              = x[j_coord_offset+DIM*2+YY];
 206             jz2              = x[j_coord_offset+DIM*2+ZZ];
 207
 208             /* Calculate displacement vector */
 209             dx00             = ix0 - jx0;
 210             dy00             = iy0 - jy0;
 211             dz00             = iz0 - jz0;
 212             dx01             = ix0 - jx1;
 213             dy01             = iy0 - jy1;
 214             dz01             = iz0 - jz1;
 215             dx02             = ix0 - jx2;
 216             dy02             = iy0 - jy2;
 217             dz02             = iz0 - jz2;
 218             dx10             = ix1 - jx0;
 219             dy10             = iy1 - jy0;
 220             dz10             = iz1 - jz0;
 221             dx11             = ix1 - jx1;
 222             dy11             = iy1 - jy1;
 223             dz11             = iz1 - jz1;
 224             dx12             = ix1 - jx2;
 225             dy12             = iy1 - jy2;
 226             dz12             = iz1 - jz2;
 227             dx20             = ix2 - jx0;
 228             dy20             = iy2 - jy0;
 229             dz20             = iz2 - jz0;
 230             dx21             = ix2 - jx1;
 231             dy21             = iy2 - jy1;
 232             dz21             = iz2 - jz1;
 233             dx22             = ix2 - jx2;
 234             dy22             = iy2 - jy2;
 235             dz22             = iz2 - jz2;
 236
 237             /* Calculate squared distance and things based on it */
 238             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 239             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 240             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 241             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 242             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 243             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 244             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 245             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 246             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 247
 248             rinv00           = gmx_invsqrt(rsq00);
 249             rinv01           = gmx_invsqrt(rsq01);
 250             rinv02           = gmx_invsqrt(rsq02);
 251             rinv10           = gmx_invsqrt(rsq10);
 252             rinv11           = gmx_invsqrt(rsq11);
 253             rinv12           = gmx_invsqrt(rsq12);
 254             rinv20           = gmx_invsqrt(rsq20);
 255             rinv21           = gmx_invsqrt(rsq21);
 256             rinv22           = gmx_invsqrt(rsq22);
 257
 258             rinvsq00         = rinv00*rinv00;
 259
 260             /**************************
 261              * CALCULATE INTERACTIONS *
 262              **************************/
 263
 264             r00              = rsq00*rinv00;
 265
 266             /* Calculate table index by multiplying r with table scale and truncate to integer */
 267             rt               = r00*vftabscale;
 268             vfitab           = rt;
 269             vfeps            = rt-vfitab;
 270             vfitab           = 1*4*vfitab;
 271
 272             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 273             Y                = vftab[vfitab];
 274             F                = vftab[vfitab+1];
 275             Geps             = vfeps*vftab[vfitab+2];
 276             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 277             Fp               = F+Geps+Heps2;
 278             VV               = Y+vfeps*Fp;
 279             velec            = qq00*VV;
 280             FF               = Fp+Geps+2.0*Heps2;
 281             felec            = -qq00*FF*vftabscale*rinv00;
 282
 283             /* BUCKINGHAM DISPERSION/REPULSION */
 284             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 285             vvdw6            = c6_00*rinvsix;
 286             br               = cexp2_00*r00;
 287             vvdwexp          = cexp1_00*exp(-br);
 288             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 289             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 290
 291             /* Update potential sums from outer loop */
 292             velecsum        += velec;
 293             vvdwsum         += vvdw;
 294
 295             fscal            = felec+fvdw;
 296
 297             /* Calculate temporary vectorial force */
 298             tx               = fscal*dx00;
 299             ty               = fscal*dy00;
 300             tz               = fscal*dz00;
 301
 302             /* Update vectorial force */
 303             fix0            += tx;
 304             fiy0            += ty;
 305             fiz0            += tz;
 306             f[j_coord_offset+DIM*0+XX] -= tx;
 307             f[j_coord_offset+DIM*0+YY] -= ty;
 308             f[j_coord_offset+DIM*0+ZZ] -= tz;
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             r01              = rsq01*rinv01;
 315
 316             /* Calculate table index by multiplying r with table scale and truncate to integer */
 317             rt               = r01*vftabscale;
 318             vfitab           = rt;
 319             vfeps            = rt-vfitab;
 320             vfitab           = 1*4*vfitab;
 321
 322             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 323             Y                = vftab[vfitab];
 324             F                = vftab[vfitab+1];
 325             Geps             = vfeps*vftab[vfitab+2];
 326             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 327             Fp               = F+Geps+Heps2;
 328             VV               = Y+vfeps*Fp;
 329             velec            = qq01*VV;
 330             FF               = Fp+Geps+2.0*Heps2;
 331             felec            = -qq01*FF*vftabscale*rinv01;
 332
 333             /* Update potential sums from outer loop */
 334             velecsum        += velec;
 335
 336             fscal            = felec;
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = fscal*dx01;
 340             ty               = fscal*dy01;
 341             tz               = fscal*dz01;
 342
 343             /* Update vectorial force */
 344             fix0            += tx;
 345             fiy0            += ty;
 346             fiz0            += tz;
 347             f[j_coord_offset+DIM*1+XX] -= tx;
 348             f[j_coord_offset+DIM*1+YY] -= ty;
 349             f[j_coord_offset+DIM*1+ZZ] -= tz;
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             r02              = rsq02*rinv02;
 356
 357             /* Calculate table index by multiplying r with table scale and truncate to integer */
 358             rt               = r02*vftabscale;
 359             vfitab           = rt;
 360             vfeps            = rt-vfitab;
 361             vfitab           = 1*4*vfitab;
 362
 363             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 364             Y                = vftab[vfitab];
 365             F                = vftab[vfitab+1];
 366             Geps             = vfeps*vftab[vfitab+2];
 367             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 368             Fp               = F+Geps+Heps2;
 369             VV               = Y+vfeps*Fp;
 370             velec            = qq02*VV;
 371             FF               = Fp+Geps+2.0*Heps2;
 372             felec            = -qq02*FF*vftabscale*rinv02;
 373
 374             /* Update potential sums from outer loop */
 375             velecsum        += velec;
 376
 377             fscal            = felec;
 378
 379             /* Calculate temporary vectorial force */
 380             tx               = fscal*dx02;
 381             ty               = fscal*dy02;
 382             tz               = fscal*dz02;
 383
 384             /* Update vectorial force */
 385             fix0            += tx;
 386             fiy0            += ty;
 387             fiz0            += tz;
 388             f[j_coord_offset+DIM*2+XX] -= tx;
 389             f[j_coord_offset+DIM*2+YY] -= ty;
 390             f[j_coord_offset+DIM*2+ZZ] -= tz;
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             r10              = rsq10*rinv10;
 397
 398             /* Calculate table index by multiplying r with table scale and truncate to integer */
 399             rt               = r10*vftabscale;
 400             vfitab           = rt;
 401             vfeps            = rt-vfitab;
 402             vfitab           = 1*4*vfitab;
 403
 404             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 405             Y                = vftab[vfitab];
 406             F                = vftab[vfitab+1];
 407             Geps             = vfeps*vftab[vfitab+2];
 408             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 409             Fp               = F+Geps+Heps2;
 410             VV               = Y+vfeps*Fp;
 411             velec            = qq10*VV;
 412             FF               = Fp+Geps+2.0*Heps2;
 413             felec            = -qq10*FF*vftabscale*rinv10;
 414
 415             /* Update potential sums from outer loop */
 416             velecsum        += velec;
 417
 418             fscal            = felec;
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = fscal*dx10;
 422             ty               = fscal*dy10;
 423             tz               = fscal*dz10;
 424
 425             /* Update vectorial force */
 426             fix1            += tx;
 427             fiy1            += ty;
 428             fiz1            += tz;
 429             f[j_coord_offset+DIM*0+XX] -= tx;
 430             f[j_coord_offset+DIM*0+YY] -= ty;
 431             f[j_coord_offset+DIM*0+ZZ] -= tz;
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             r11              = rsq11*rinv11;
 438
 439             /* Calculate table index by multiplying r with table scale and truncate to integer */
 440             rt               = r11*vftabscale;
 441             vfitab           = rt;
 442             vfeps            = rt-vfitab;
 443             vfitab           = 1*4*vfitab;
 444
 445             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 446             Y                = vftab[vfitab];
 447             F                = vftab[vfitab+1];
 448             Geps             = vfeps*vftab[vfitab+2];
 449             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 450             Fp               = F+Geps+Heps2;
 451             VV               = Y+vfeps*Fp;
 452             velec            = qq11*VV;
 453             FF               = Fp+Geps+2.0*Heps2;
 454             felec            = -qq11*FF*vftabscale*rinv11;
 455
 456             /* Update potential sums from outer loop */
 457             velecsum        += velec;
 458
 459             fscal            = felec;
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = fscal*dx11;
 463             ty               = fscal*dy11;
 464             tz               = fscal*dz11;
 465
 466             /* Update vectorial force */
 467             fix1            += tx;
 468             fiy1            += ty;
 469             fiz1            += tz;
 470             f[j_coord_offset+DIM*1+XX] -= tx;
 471             f[j_coord_offset+DIM*1+YY] -= ty;
 472             f[j_coord_offset+DIM*1+ZZ] -= tz;
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             r12              = rsq12*rinv12;
 479
 480             /* Calculate table index by multiplying r with table scale and truncate to integer */
 481             rt               = r12*vftabscale;
 482             vfitab           = rt;
 483             vfeps            = rt-vfitab;
 484             vfitab           = 1*4*vfitab;
 485
 486             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 487             Y                = vftab[vfitab];
 488             F                = vftab[vfitab+1];
 489             Geps             = vfeps*vftab[vfitab+2];
 490             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 491             Fp               = F+Geps+Heps2;
 492             VV               = Y+vfeps*Fp;
 493             velec            = qq12*VV;
 494             FF               = Fp+Geps+2.0*Heps2;
 495             felec            = -qq12*FF*vftabscale*rinv12;
 496
 497             /* Update potential sums from outer loop */
 498             velecsum        += velec;
 499
 500             fscal            = felec;
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = fscal*dx12;
 504             ty               = fscal*dy12;
 505             tz               = fscal*dz12;
 506
 507             /* Update vectorial force */
 508             fix1            += tx;
 509             fiy1            += ty;
 510             fiz1            += tz;
 511             f[j_coord_offset+DIM*2+XX] -= tx;
 512             f[j_coord_offset+DIM*2+YY] -= ty;
 513             f[j_coord_offset+DIM*2+ZZ] -= tz;
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             r20              = rsq20*rinv20;
 520
 521             /* Calculate table index by multiplying r with table scale and truncate to integer */
 522             rt               = r20*vftabscale;
 523             vfitab           = rt;
 524             vfeps            = rt-vfitab;
 525             vfitab           = 1*4*vfitab;
 526
 527             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 528             Y                = vftab[vfitab];
 529             F                = vftab[vfitab+1];
 530             Geps             = vfeps*vftab[vfitab+2];
 531             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 532             Fp               = F+Geps+Heps2;
 533             VV               = Y+vfeps*Fp;
 534             velec            = qq20*VV;
 535             FF               = Fp+Geps+2.0*Heps2;
 536             felec            = -qq20*FF*vftabscale*rinv20;
 537
 538             /* Update potential sums from outer loop */
 539             velecsum        += velec;
 540
 541             fscal            = felec;
 542
 543             /* Calculate temporary vectorial force */
 544             tx               = fscal*dx20;
 545             ty               = fscal*dy20;
 546             tz               = fscal*dz20;
 547
 548             /* Update vectorial force */
 549             fix2            += tx;
 550             fiy2            += ty;
 551             fiz2            += tz;
 552             f[j_coord_offset+DIM*0+XX] -= tx;
 553             f[j_coord_offset+DIM*0+YY] -= ty;
 554             f[j_coord_offset+DIM*0+ZZ] -= tz;
 555
 556             /**************************
 557              * CALCULATE INTERACTIONS *
 558              **************************/
 559
 560             r21              = rsq21*rinv21;
 561
 562             /* Calculate table index by multiplying r with table scale and truncate to integer */
 563             rt               = r21*vftabscale;
 564             vfitab           = rt;
 565             vfeps            = rt-vfitab;
 566             vfitab           = 1*4*vfitab;
 567
 568             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 569             Y                = vftab[vfitab];
 570             F                = vftab[vfitab+1];
 571             Geps             = vfeps*vftab[vfitab+2];
 572             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 573             Fp               = F+Geps+Heps2;
 574             VV               = Y+vfeps*Fp;
 575             velec            = qq21*VV;
 576             FF               = Fp+Geps+2.0*Heps2;
 577             felec            = -qq21*FF*vftabscale*rinv21;
 578
 579             /* Update potential sums from outer loop */
 580             velecsum        += velec;
 581
 582             fscal            = felec;
 583
 584             /* Calculate temporary vectorial force */
 585             tx               = fscal*dx21;
 586             ty               = fscal*dy21;
 587             tz               = fscal*dz21;
 588
 589             /* Update vectorial force */
 590             fix2            += tx;
 591             fiy2            += ty;
 592             fiz2            += tz;
 593             f[j_coord_offset+DIM*1+XX] -= tx;
 594             f[j_coord_offset+DIM*1+YY] -= ty;
 595             f[j_coord_offset+DIM*1+ZZ] -= tz;
 596
 597             /**************************
 598              * CALCULATE INTERACTIONS *
 599              **************************/
 600
 601             r22              = rsq22*rinv22;
 602
 603             /* Calculate table index by multiplying r with table scale and truncate to integer */
 604             rt               = r22*vftabscale;
 605             vfitab           = rt;
 606             vfeps            = rt-vfitab;
 607             vfitab           = 1*4*vfitab;
 608
 609             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 610             Y                = vftab[vfitab];
 611             F                = vftab[vfitab+1];
 612             Geps             = vfeps*vftab[vfitab+2];
 613             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 614             Fp               = F+Geps+Heps2;
 615             VV               = Y+vfeps*Fp;
 616             velec            = qq22*VV;
 617             FF               = Fp+Geps+2.0*Heps2;
 618             felec            = -qq22*FF*vftabscale*rinv22;
 619
 620             /* Update potential sums from outer loop */
 621             velecsum        += velec;
 622
 623             fscal            = felec;
 624
 625             /* Calculate temporary vectorial force */
 626             tx               = fscal*dx22;
 627             ty               = fscal*dy22;
 628             tz               = fscal*dz22;
 629
 630             /* Update vectorial force */
 631             fix2            += tx;
 632             fiy2            += ty;
 633             fiz2            += tz;
 634             f[j_coord_offset+DIM*2+XX] -= tx;
 635             f[j_coord_offset+DIM*2+YY] -= ty;
 636             f[j_coord_offset+DIM*2+ZZ] -= tz;
 637
 638             /* Inner loop uses 408 flops */
 639         }
 640         /* End of innermost loop */
 641
 642         tx = ty = tz = 0;
 643         f[i_coord_offset+DIM*0+XX] += fix0;
 644         f[i_coord_offset+DIM*0+YY] += fiy0;
 645         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 646         tx                         += fix0;
 647         ty                         += fiy0;
 648         tz                         += fiz0;
 649         f[i_coord_offset+DIM*1+XX] += fix1;
 650         f[i_coord_offset+DIM*1+YY] += fiy1;
 651         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 652         tx                         += fix1;
 653         ty                         += fiy1;
 654         tz                         += fiz1;
 655         f[i_coord_offset+DIM*2+XX] += fix2;
 656         f[i_coord_offset+DIM*2+YY] += fiy2;
 657         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 658         tx                         += fix2;
 659         ty                         += fiy2;
 660         tz                         += fiz2;
 661         fshift[i_shift_offset+XX]  += tx;
 662         fshift[i_shift_offset+YY]  += ty;
 663         fshift[i_shift_offset+ZZ]  += tz;
 664
 665         ggid                        = gid[iidx];
 666         /* Update potential energies */
 667         kernel_data->energygrp_elec[ggid] += velecsum;
 668         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 669
 670         /* Increment number of inner iterations */
 671         inneriter                  += j_index_end - j_index_start;
 672
 673         /* Outer loop uses 32 flops */
 674     }
 675
 676     /* Increment number of outer iterations */
 677     outeriter        += nri;
 678
 679     /* Update outer/inner flops */
 680
 681     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*408);
 682 }
 683 /*
 684  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW3W3_F_c
 685  * Electrostatics interaction: CubicSplineTable
 686  * VdW interaction:            Buckingham
 687  * Geometry:                   Water3-Water3
 688  * Calculate force/pot:        Force
 689  */
 690 void
 691 nb_kernel_ElecCSTab_VdwBham_GeomW3W3_F_c
 692                     (t_nblist                    * gmx_restrict       nlist,
 693                      rvec                        * gmx_restrict          xx,
 694                      rvec                        * gmx_restrict          ff,
 695                      t_forcerec                  * gmx_restrict          fr,
 696                      t_mdatoms                   * gmx_restrict     mdatoms,
 697                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 698                      t_nrnb                      * gmx_restrict        nrnb)
 699 {
 700     int              i_shift_offset,i_coord_offset,j_coord_offset;
 701     int              j_index_start,j_index_end;
 702     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 703     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 704     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 705     real             *shiftvec,*fshift,*x,*f;
 706     int              vdwioffset0;
 707     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 708     int              vdwioffset1;
 709     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 710     int              vdwioffset2;
 711     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 712     int              vdwjidx0;
 713     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 714     int              vdwjidx1;
 715     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 716     int              vdwjidx2;
 717     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 718     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 719     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 720     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 721     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 722     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 723     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 724     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 725     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 726     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 727     real             velec,felec,velecsum,facel,crf,krf,krf2;
 728     real             *charge;
 729     int              nvdwtype;
 730     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 731     int              *vdwtype;
 732     real             *vdwparam;
 733     int              vfitab;
 734     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 735     real             *vftab;
 736
 737     x                = xx[0];
 738     f                = ff[0];
 739
 740     nri              = nlist->nri;
 741     iinr             = nlist->iinr;
 742     jindex           = nlist->jindex;
 743     jjnr             = nlist->jjnr;
 744     shiftidx         = nlist->shift;
 745     gid              = nlist->gid;
 746     shiftvec         = fr->shift_vec[0];
 747     fshift           = fr->fshift[0];
 748     facel            = fr->epsfac;
 749     charge           = mdatoms->chargeA;
 750     nvdwtype         = fr->ntype;
 751     vdwparam         = fr->nbfp;
 752     vdwtype          = mdatoms->typeA;
 753
 754     vftab            = kernel_data->table_elec->data;
 755     vftabscale       = kernel_data->table_elec->scale;
 756
 757     /* Setup water-specific parameters */
 758     inr              = nlist->iinr[0];
 759     iq0              = facel*charge[inr+0];
 760     iq1              = facel*charge[inr+1];
 761     iq2              = facel*charge[inr+2];
 762     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 763
 764     jq0              = charge[inr+0];
 765     jq1              = charge[inr+1];
 766     jq2              = charge[inr+2];
 767     vdwjidx0         = 3*vdwtype[inr+0];
 768     qq00             = iq0*jq0;
 769     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 770     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 771     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 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             /* BUCKINGHAM DISPERSION/REPULSION */
 913             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 914             vvdw6            = c6_00*rinvsix;
 915             br               = cexp2_00*r00;
 916             vvdwexp          = cexp1_00*exp(-br);
 917             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 918
 919             fscal            = felec+fvdw;
 920
 921             /* Calculate temporary vectorial force */
 922             tx               = fscal*dx00;
 923             ty               = fscal*dy00;
 924             tz               = fscal*dz00;
 925
 926             /* Update vectorial force */
 927             fix0            += tx;
 928             fiy0            += ty;
 929             fiz0            += tz;
 930             f[j_coord_offset+DIM*0+XX] -= tx;
 931             f[j_coord_offset+DIM*0+YY] -= ty;
 932             f[j_coord_offset+DIM*0+ZZ] -= tz;
 933
 934             /**************************
 935              * CALCULATE INTERACTIONS *
 936              **************************/
 937
 938             r01              = rsq01*rinv01;
 939
 940             /* Calculate table index by multiplying r with table scale and truncate to integer */
 941             rt               = r01*vftabscale;
 942             vfitab           = rt;
 943             vfeps            = rt-vfitab;
 944             vfitab           = 1*4*vfitab;
 945
 946             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 947             F                = vftab[vfitab+1];
 948             Geps             = vfeps*vftab[vfitab+2];
 949             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 950             Fp               = F+Geps+Heps2;
 951             FF               = Fp+Geps+2.0*Heps2;
 952             felec            = -qq01*FF*vftabscale*rinv01;
 953
 954             fscal            = felec;
 955
 956             /* Calculate temporary vectorial force */
 957             tx               = fscal*dx01;
 958             ty               = fscal*dy01;
 959             tz               = fscal*dz01;
 960
 961             /* Update vectorial force */
 962             fix0            += tx;
 963             fiy0            += ty;
 964             fiz0            += tz;
 965             f[j_coord_offset+DIM*1+XX] -= tx;
 966             f[j_coord_offset+DIM*1+YY] -= ty;
 967             f[j_coord_offset+DIM*1+ZZ] -= tz;
 968
 969             /**************************
 970              * CALCULATE INTERACTIONS *
 971              **************************/
 972
 973             r02              = rsq02*rinv02;
 974
 975             /* Calculate table index by multiplying r with table scale and truncate to integer */
 976             rt               = r02*vftabscale;
 977             vfitab           = rt;
 978             vfeps            = rt-vfitab;
 979             vfitab           = 1*4*vfitab;
 980
 981             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 982             F                = vftab[vfitab+1];
 983             Geps             = vfeps*vftab[vfitab+2];
 984             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 985             Fp               = F+Geps+Heps2;
 986             FF               = Fp+Geps+2.0*Heps2;
 987             felec            = -qq02*FF*vftabscale*rinv02;
 988
 989             fscal            = felec;
 990
 991             /* Calculate temporary vectorial force */
 992             tx               = fscal*dx02;
 993             ty               = fscal*dy02;
 994             tz               = fscal*dz02;
 995
 996             /* Update vectorial force */
 997             fix0            += tx;
 998             fiy0            += ty;
 999             fiz0            += tz;
1000             f[j_coord_offset+DIM*2+XX] -= tx;
1001             f[j_coord_offset+DIM*2+YY] -= ty;
1002             f[j_coord_offset+DIM*2+ZZ] -= tz;
1003
1004             /**************************
1005              * CALCULATE INTERACTIONS *
1006              **************************/
1007
1008             r10              = rsq10*rinv10;
1009
1010             /* Calculate table index by multiplying r with table scale and truncate to integer */
1011             rt               = r10*vftabscale;
1012             vfitab           = rt;
1013             vfeps            = rt-vfitab;
1014             vfitab           = 1*4*vfitab;
1015
1016             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1017             F                = vftab[vfitab+1];
1018             Geps             = vfeps*vftab[vfitab+2];
1019             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1020             Fp               = F+Geps+Heps2;
1021             FF               = Fp+Geps+2.0*Heps2;
1022             felec            = -qq10*FF*vftabscale*rinv10;
1023
1024             fscal            = felec;
1025
1026             /* Calculate temporary vectorial force */
1027             tx               = fscal*dx10;
1028             ty               = fscal*dy10;
1029             tz               = fscal*dz10;
1030
1031             /* Update vectorial force */
1032             fix1            += tx;
1033             fiy1            += ty;
1034             fiz1            += tz;
1035             f[j_coord_offset+DIM*0+XX] -= tx;
1036             f[j_coord_offset+DIM*0+YY] -= ty;
1037             f[j_coord_offset+DIM*0+ZZ] -= tz;
1038
1039             /**************************
1040              * CALCULATE INTERACTIONS *
1041              **************************/
1042
1043             r11              = rsq11*rinv11;
1044
1045             /* Calculate table index by multiplying r with table scale and truncate to integer */
1046             rt               = r11*vftabscale;
1047             vfitab           = rt;
1048             vfeps            = rt-vfitab;
1049             vfitab           = 1*4*vfitab;
1050
1051             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1052             F                = vftab[vfitab+1];
1053             Geps             = vfeps*vftab[vfitab+2];
1054             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1055             Fp               = F+Geps+Heps2;
1056             FF               = Fp+Geps+2.0*Heps2;
1057             felec            = -qq11*FF*vftabscale*rinv11;
1058
1059             fscal            = felec;
1060
1061             /* Calculate temporary vectorial force */
1062             tx               = fscal*dx11;
1063             ty               = fscal*dy11;
1064             tz               = fscal*dz11;
1065
1066             /* Update vectorial force */
1067             fix1            += tx;
1068             fiy1            += ty;
1069             fiz1            += tz;
1070             f[j_coord_offset+DIM*1+XX] -= tx;
1071             f[j_coord_offset+DIM*1+YY] -= ty;
1072             f[j_coord_offset+DIM*1+ZZ] -= tz;
1073
1074             /**************************
1075              * CALCULATE INTERACTIONS *
1076              **************************/
1077
1078             r12              = rsq12*rinv12;
1079
1080             /* Calculate table index by multiplying r with table scale and truncate to integer */
1081             rt               = r12*vftabscale;
1082             vfitab           = rt;
1083             vfeps            = rt-vfitab;
1084             vfitab           = 1*4*vfitab;
1085
1086             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1087             F                = vftab[vfitab+1];
1088             Geps             = vfeps*vftab[vfitab+2];
1089             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1090             Fp               = F+Geps+Heps2;
1091             FF               = Fp+Geps+2.0*Heps2;
1092             felec            = -qq12*FF*vftabscale*rinv12;
1093
1094             fscal            = felec;
1095
1096             /* Calculate temporary vectorial force */
1097             tx               = fscal*dx12;
1098             ty               = fscal*dy12;
1099             tz               = fscal*dz12;
1100
1101             /* Update vectorial force */
1102             fix1            += tx;
1103             fiy1            += ty;
1104             fiz1            += tz;
1105             f[j_coord_offset+DIM*2+XX] -= tx;
1106             f[j_coord_offset+DIM*2+YY] -= ty;
1107             f[j_coord_offset+DIM*2+ZZ] -= tz;
1108
1109             /**************************
1110              * CALCULATE INTERACTIONS *
1111              **************************/
1112
1113             r20              = rsq20*rinv20;
1114
1115             /* Calculate table index by multiplying r with table scale and truncate to integer */
1116             rt               = r20*vftabscale;
1117             vfitab           = rt;
1118             vfeps            = rt-vfitab;
1119             vfitab           = 1*4*vfitab;
1120
1121             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1122             F                = vftab[vfitab+1];
1123             Geps             = vfeps*vftab[vfitab+2];
1124             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1125             Fp               = F+Geps+Heps2;
1126             FF               = Fp+Geps+2.0*Heps2;
1127             felec            = -qq20*FF*vftabscale*rinv20;
1128
1129             fscal            = felec;
1130
1131             /* Calculate temporary vectorial force */
1132             tx               = fscal*dx20;
1133             ty               = fscal*dy20;
1134             tz               = fscal*dz20;
1135
1136             /* Update vectorial force */
1137             fix2            += tx;
1138             fiy2            += ty;
1139             fiz2            += tz;
1140             f[j_coord_offset+DIM*0+XX] -= tx;
1141             f[j_coord_offset+DIM*0+YY] -= ty;
1142             f[j_coord_offset+DIM*0+ZZ] -= tz;
1143
1144             /**************************
1145              * CALCULATE INTERACTIONS *
1146              **************************/
1147
1148             r21              = rsq21*rinv21;
1149
1150             /* Calculate table index by multiplying r with table scale and truncate to integer */
1151             rt               = r21*vftabscale;
1152             vfitab           = rt;
1153             vfeps            = rt-vfitab;
1154             vfitab           = 1*4*vfitab;
1155
1156             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1157             F                = vftab[vfitab+1];
1158             Geps             = vfeps*vftab[vfitab+2];
1159             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1160             Fp               = F+Geps+Heps2;
1161             FF               = Fp+Geps+2.0*Heps2;
1162             felec            = -qq21*FF*vftabscale*rinv21;
1163
1164             fscal            = felec;
1165
1166             /* Calculate temporary vectorial force */
1167             tx               = fscal*dx21;
1168             ty               = fscal*dy21;
1169             tz               = fscal*dz21;
1170
1171             /* Update vectorial force */
1172             fix2            += tx;
1173             fiy2            += ty;
1174             fiz2            += tz;
1175             f[j_coord_offset+DIM*1+XX] -= tx;
1176             f[j_coord_offset+DIM*1+YY] -= ty;
1177             f[j_coord_offset+DIM*1+ZZ] -= tz;
1178
1179             /**************************
1180              * CALCULATE INTERACTIONS *
1181              **************************/
1182
1183             r22              = rsq22*rinv22;
1184
1185             /* Calculate table index by multiplying r with table scale and truncate to integer */
1186             rt               = r22*vftabscale;
1187             vfitab           = rt;
1188             vfeps            = rt-vfitab;
1189             vfitab           = 1*4*vfitab;
1190
1191             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1192             F                = vftab[vfitab+1];
1193             Geps             = vfeps*vftab[vfitab+2];
1194             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1195             Fp               = F+Geps+Heps2;
1196             FF               = Fp+Geps+2.0*Heps2;
1197             felec            = -qq22*FF*vftabscale*rinv22;
1198
1199             fscal            = felec;
1200
1201             /* Calculate temporary vectorial force */
1202             tx               = fscal*dx22;
1203             ty               = fscal*dy22;
1204             tz               = fscal*dz22;
1205
1206             /* Update vectorial force */
1207             fix2            += tx;
1208             fiy2            += ty;
1209             fiz2            += tz;
1210             f[j_coord_offset+DIM*2+XX] -= tx;
1211             f[j_coord_offset+DIM*2+YY] -= ty;
1212             f[j_coord_offset+DIM*2+ZZ] -= tz;
1213
1214             /* Inner loop uses 369 flops */
1215         }
1216         /* End of innermost loop */
1217
1218         tx = ty = tz = 0;
1219         f[i_coord_offset+DIM*0+XX] += fix0;
1220         f[i_coord_offset+DIM*0+YY] += fiy0;
1221         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1222         tx                         += fix0;
1223         ty                         += fiy0;
1224         tz                         += fiz0;
1225         f[i_coord_offset+DIM*1+XX] += fix1;
1226         f[i_coord_offset+DIM*1+YY] += fiy1;
1227         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1228         tx                         += fix1;
1229         ty                         += fiy1;
1230         tz                         += fiz1;
1231         f[i_coord_offset+DIM*2+XX] += fix2;
1232         f[i_coord_offset+DIM*2+YY] += fiy2;
1233         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1234         tx                         += fix2;
1235         ty                         += fiy2;
1236         tz                         += fiz2;
1237         fshift[i_shift_offset+XX]  += tx;
1238         fshift[i_shift_offset+YY]  += ty;
1239         fshift[i_shift_offset+ZZ]  += tz;
1240
1241         /* Increment number of inner iterations */
1242         inneriter                  += j_index_end - j_index_start;
1243
1244         /* Outer loop uses 30 flops */
1245     }
1246
1247     /* Increment number of outer iterations */
1248     outeriter        += nri;
1249
1250     /* Update outer/inner flops */
1251
1252     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*369);
1253 }