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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     int              vfitab;
 100     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 101     real             *vftab;
 102
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = fr->epsfac;
 115     charge           = mdatoms->chargeA;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     vftab            = kernel_data->table_elec_vdw->data;
 121     vftabscale       = kernel_data->table_elec_vdw->scale;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq0              = facel*charge[inr+0];
 126     iq1              = facel*charge[inr+1];
 127     iq2              = facel*charge[inr+2];
 128     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     jq0              = charge[inr+0];
 131     jq1              = charge[inr+1];
 132     jq2              = charge[inr+2];
 133     vdwjidx0         = 2*vdwtype[inr+0];
 134     qq00             = iq0*jq0;
 135     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 136     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 137     qq01             = iq0*jq1;
 138     qq02             = iq0*jq2;
 139     qq10             = iq1*jq0;
 140     qq11             = iq1*jq1;
 141     qq12             = iq1*jq2;
 142     qq20             = iq2*jq0;
 143     qq21             = iq2*jq1;
 144     qq22             = iq2*jq2;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154         shX              = shiftvec[i_shift_offset+XX];
 155         shY              = shiftvec[i_shift_offset+YY];
 156         shZ              = shiftvec[i_shift_offset+ZZ];
 157
 158         /* Load limits for loop over neighbors */
 159         j_index_start    = jindex[iidx];
 160         j_index_end      = jindex[iidx+1];
 161
 162         /* Get outer coordinate index */
 163         inr              = iinr[iidx];
 164         i_coord_offset   = DIM*inr;
 165
 166         /* Load i particle coords and add shift vector */
 167         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 168         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 169         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 170         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 171         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 172         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 173         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 174         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 175         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 176
 177         fix0             = 0.0;
 178         fiy0             = 0.0;
 179         fiz0             = 0.0;
 180         fix1             = 0.0;
 181         fiy1             = 0.0;
 182         fiz1             = 0.0;
 183         fix2             = 0.0;
 184         fiy2             = 0.0;
 185         fiz2             = 0.0;
 186
 187         /* Reset potential sums */
 188         velecsum         = 0.0;
 189         vvdwsum          = 0.0;
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 193         {
 194             /* Get j neighbor index, and coordinate index */
 195             jnr              = jjnr[jidx];
 196             j_coord_offset   = DIM*jnr;
 197
 198             /* load j atom coordinates */
 199             jx0              = x[j_coord_offset+DIM*0+XX];
 200             jy0              = x[j_coord_offset+DIM*0+YY];
 201             jz0              = x[j_coord_offset+DIM*0+ZZ];
 202             jx1              = x[j_coord_offset+DIM*1+XX];
 203             jy1              = x[j_coord_offset+DIM*1+YY];
 204             jz1              = x[j_coord_offset+DIM*1+ZZ];
 205             jx2              = x[j_coord_offset+DIM*2+XX];
 206             jy2              = x[j_coord_offset+DIM*2+YY];
 207             jz2              = x[j_coord_offset+DIM*2+ZZ];
 208
 209             /* Calculate displacement vector */
 210             dx00             = ix0 - jx0;
 211             dy00             = iy0 - jy0;
 212             dz00             = iz0 - jz0;
 213             dx01             = ix0 - jx1;
 214             dy01             = iy0 - jy1;
 215             dz01             = iz0 - jz1;
 216             dx02             = ix0 - jx2;
 217             dy02             = iy0 - jy2;
 218             dz02             = iz0 - jz2;
 219             dx10             = ix1 - jx0;
 220             dy10             = iy1 - jy0;
 221             dz10             = iz1 - jz0;
 222             dx11             = ix1 - jx1;
 223             dy11             = iy1 - jy1;
 224             dz11             = iz1 - jz1;
 225             dx12             = ix1 - jx2;
 226             dy12             = iy1 - jy2;
 227             dz12             = iz1 - jz2;
 228             dx20             = ix2 - jx0;
 229             dy20             = iy2 - jy0;
 230             dz20             = iz2 - jz0;
 231             dx21             = ix2 - jx1;
 232             dy21             = iy2 - jy1;
 233             dz21             = iz2 - jz1;
 234             dx22             = ix2 - jx2;
 235             dy22             = iy2 - jy2;
 236             dz22             = iz2 - jz2;
 237
 238             /* Calculate squared distance and things based on it */
 239             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 240             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 241             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 242             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 243             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 244             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 245             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 246             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 247             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 248
 249             rinv00           = gmx_invsqrt(rsq00);
 250             rinv01           = gmx_invsqrt(rsq01);
 251             rinv02           = gmx_invsqrt(rsq02);
 252             rinv10           = gmx_invsqrt(rsq10);
 253             rinv11           = gmx_invsqrt(rsq11);
 254             rinv12           = gmx_invsqrt(rsq12);
 255             rinv20           = gmx_invsqrt(rsq20);
 256             rinv21           = gmx_invsqrt(rsq21);
 257             rinv22           = gmx_invsqrt(rsq22);
 258
 259             /**************************
 260              * CALCULATE INTERACTIONS *
 261              **************************/
 262
 263             r00              = rsq00*rinv00;
 264
 265             /* Calculate table index by multiplying r with table scale and truncate to integer */
 266             rt               = r00*vftabscale;
 267             vfitab           = rt;
 268             vfeps            = rt-vfitab;
 269             vfitab           = 3*4*vfitab;
 270
 271             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 272             Y                = vftab[vfitab];
 273             F                = vftab[vfitab+1];
 274             Geps             = vfeps*vftab[vfitab+2];
 275             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 276             Fp               = F+Geps+Heps2;
 277             VV               = Y+vfeps*Fp;
 278             velec            = qq00*VV;
 279             FF               = Fp+Geps+2.0*Heps2;
 280             felec            = -qq00*FF*vftabscale*rinv00;
 281
 282             /* CUBIC SPLINE TABLE DISPERSION */
 283             vfitab          += 4;
 284             Y                = vftab[vfitab];
 285             F                = vftab[vfitab+1];
 286             Geps             = vfeps*vftab[vfitab+2];
 287             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 288             Fp               = F+Geps+Heps2;
 289             VV               = Y+vfeps*Fp;
 290             vvdw6            = c6_00*VV;
 291             FF               = Fp+Geps+2.0*Heps2;
 292             fvdw6            = c6_00*FF;
 293
 294             /* CUBIC SPLINE TABLE REPULSION */
 295             Y                = vftab[vfitab+4];
 296             F                = vftab[vfitab+5];
 297             Geps             = vfeps*vftab[vfitab+6];
 298             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 299             Fp               = F+Geps+Heps2;
 300             VV               = Y+vfeps*Fp;
 301             vvdw12           = c12_00*VV;
 302             FF               = Fp+Geps+2.0*Heps2;
 303             fvdw12           = c12_00*FF;
 304             vvdw             = vvdw12+vvdw6;
 305             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 306
 307             /* Update potential sums from outer loop */
 308             velecsum        += velec;
 309             vvdwsum         += vvdw;
 310
 311             fscal            = felec+fvdw;
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = fscal*dx00;
 315             ty               = fscal*dy00;
 316             tz               = fscal*dz00;
 317
 318             /* Update vectorial force */
 319             fix0            += tx;
 320             fiy0            += ty;
 321             fiz0            += tz;
 322             f[j_coord_offset+DIM*0+XX] -= tx;
 323             f[j_coord_offset+DIM*0+YY] -= ty;
 324             f[j_coord_offset+DIM*0+ZZ] -= tz;
 325
 326             /**************************
 327              * CALCULATE INTERACTIONS *
 328              **************************/
 329
 330             r01              = rsq01*rinv01;
 331
 332             /* Calculate table index by multiplying r with table scale and truncate to integer */
 333             rt               = r01*vftabscale;
 334             vfitab           = rt;
 335             vfeps            = rt-vfitab;
 336             vfitab           = 3*4*vfitab;
 337
 338             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 339             Y                = vftab[vfitab];
 340             F                = vftab[vfitab+1];
 341             Geps             = vfeps*vftab[vfitab+2];
 342             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 343             Fp               = F+Geps+Heps2;
 344             VV               = Y+vfeps*Fp;
 345             velec            = qq01*VV;
 346             FF               = Fp+Geps+2.0*Heps2;
 347             felec            = -qq01*FF*vftabscale*rinv01;
 348
 349             /* Update potential sums from outer loop */
 350             velecsum        += velec;
 351
 352             fscal            = felec;
 353
 354             /* Calculate temporary vectorial force */
 355             tx               = fscal*dx01;
 356             ty               = fscal*dy01;
 357             tz               = fscal*dz01;
 358
 359             /* Update vectorial force */
 360             fix0            += tx;
 361             fiy0            += ty;
 362             fiz0            += tz;
 363             f[j_coord_offset+DIM*1+XX] -= tx;
 364             f[j_coord_offset+DIM*1+YY] -= ty;
 365             f[j_coord_offset+DIM*1+ZZ] -= tz;
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             r02              = rsq02*rinv02;
 372
 373             /* Calculate table index by multiplying r with table scale and truncate to integer */
 374             rt               = r02*vftabscale;
 375             vfitab           = rt;
 376             vfeps            = rt-vfitab;
 377             vfitab           = 3*4*vfitab;
 378
 379             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 380             Y                = vftab[vfitab];
 381             F                = vftab[vfitab+1];
 382             Geps             = vfeps*vftab[vfitab+2];
 383             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 384             Fp               = F+Geps+Heps2;
 385             VV               = Y+vfeps*Fp;
 386             velec            = qq02*VV;
 387             FF               = Fp+Geps+2.0*Heps2;
 388             felec            = -qq02*FF*vftabscale*rinv02;
 389
 390             /* Update potential sums from outer loop */
 391             velecsum        += velec;
 392
 393             fscal            = felec;
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = fscal*dx02;
 397             ty               = fscal*dy02;
 398             tz               = fscal*dz02;
 399
 400             /* Update vectorial force */
 401             fix0            += tx;
 402             fiy0            += ty;
 403             fiz0            += tz;
 404             f[j_coord_offset+DIM*2+XX] -= tx;
 405             f[j_coord_offset+DIM*2+YY] -= ty;
 406             f[j_coord_offset+DIM*2+ZZ] -= tz;
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             r10              = rsq10*rinv10;
 413
 414             /* Calculate table index by multiplying r with table scale and truncate to integer */
 415             rt               = r10*vftabscale;
 416             vfitab           = rt;
 417             vfeps            = rt-vfitab;
 418             vfitab           = 3*4*vfitab;
 419
 420             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 421             Y                = vftab[vfitab];
 422             F                = vftab[vfitab+1];
 423             Geps             = vfeps*vftab[vfitab+2];
 424             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 425             Fp               = F+Geps+Heps2;
 426             VV               = Y+vfeps*Fp;
 427             velec            = qq10*VV;
 428             FF               = Fp+Geps+2.0*Heps2;
 429             felec            = -qq10*FF*vftabscale*rinv10;
 430
 431             /* Update potential sums from outer loop */
 432             velecsum        += velec;
 433
 434             fscal            = felec;
 435
 436             /* Calculate temporary vectorial force */
 437             tx               = fscal*dx10;
 438             ty               = fscal*dy10;
 439             tz               = fscal*dz10;
 440
 441             /* Update vectorial force */
 442             fix1            += tx;
 443             fiy1            += ty;
 444             fiz1            += tz;
 445             f[j_coord_offset+DIM*0+XX] -= tx;
 446             f[j_coord_offset+DIM*0+YY] -= ty;
 447             f[j_coord_offset+DIM*0+ZZ] -= tz;
 448
 449             /**************************
 450              * CALCULATE INTERACTIONS *
 451              **************************/
 452
 453             r11              = rsq11*rinv11;
 454
 455             /* Calculate table index by multiplying r with table scale and truncate to integer */
 456             rt               = r11*vftabscale;
 457             vfitab           = rt;
 458             vfeps            = rt-vfitab;
 459             vfitab           = 3*4*vfitab;
 460
 461             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 462             Y                = vftab[vfitab];
 463             F                = vftab[vfitab+1];
 464             Geps             = vfeps*vftab[vfitab+2];
 465             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 466             Fp               = F+Geps+Heps2;
 467             VV               = Y+vfeps*Fp;
 468             velec            = qq11*VV;
 469             FF               = Fp+Geps+2.0*Heps2;
 470             felec            = -qq11*FF*vftabscale*rinv11;
 471
 472             /* Update potential sums from outer loop */
 473             velecsum        += velec;
 474
 475             fscal            = felec;
 476
 477             /* Calculate temporary vectorial force */
 478             tx               = fscal*dx11;
 479             ty               = fscal*dy11;
 480             tz               = fscal*dz11;
 481
 482             /* Update vectorial force */
 483             fix1            += tx;
 484             fiy1            += ty;
 485             fiz1            += tz;
 486             f[j_coord_offset+DIM*1+XX] -= tx;
 487             f[j_coord_offset+DIM*1+YY] -= ty;
 488             f[j_coord_offset+DIM*1+ZZ] -= tz;
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             r12              = rsq12*rinv12;
 495
 496             /* Calculate table index by multiplying r with table scale and truncate to integer */
 497             rt               = r12*vftabscale;
 498             vfitab           = rt;
 499             vfeps            = rt-vfitab;
 500             vfitab           = 3*4*vfitab;
 501
 502             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 503             Y                = vftab[vfitab];
 504             F                = vftab[vfitab+1];
 505             Geps             = vfeps*vftab[vfitab+2];
 506             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 507             Fp               = F+Geps+Heps2;
 508             VV               = Y+vfeps*Fp;
 509             velec            = qq12*VV;
 510             FF               = Fp+Geps+2.0*Heps2;
 511             felec            = -qq12*FF*vftabscale*rinv12;
 512
 513             /* Update potential sums from outer loop */
 514             velecsum        += velec;
 515
 516             fscal            = felec;
 517
 518             /* Calculate temporary vectorial force */
 519             tx               = fscal*dx12;
 520             ty               = fscal*dy12;
 521             tz               = fscal*dz12;
 522
 523             /* Update vectorial force */
 524             fix1            += tx;
 525             fiy1            += ty;
 526             fiz1            += tz;
 527             f[j_coord_offset+DIM*2+XX] -= tx;
 528             f[j_coord_offset+DIM*2+YY] -= ty;
 529             f[j_coord_offset+DIM*2+ZZ] -= tz;
 530
 531             /**************************
 532              * CALCULATE INTERACTIONS *
 533              **************************/
 534
 535             r20              = rsq20*rinv20;
 536
 537             /* Calculate table index by multiplying r with table scale and truncate to integer */
 538             rt               = r20*vftabscale;
 539             vfitab           = rt;
 540             vfeps            = rt-vfitab;
 541             vfitab           = 3*4*vfitab;
 542
 543             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 544             Y                = vftab[vfitab];
 545             F                = vftab[vfitab+1];
 546             Geps             = vfeps*vftab[vfitab+2];
 547             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 548             Fp               = F+Geps+Heps2;
 549             VV               = Y+vfeps*Fp;
 550             velec            = qq20*VV;
 551             FF               = Fp+Geps+2.0*Heps2;
 552             felec            = -qq20*FF*vftabscale*rinv20;
 553
 554             /* Update potential sums from outer loop */
 555             velecsum        += velec;
 556
 557             fscal            = felec;
 558
 559             /* Calculate temporary vectorial force */
 560             tx               = fscal*dx20;
 561             ty               = fscal*dy20;
 562             tz               = fscal*dz20;
 563
 564             /* Update vectorial force */
 565             fix2            += tx;
 566             fiy2            += ty;
 567             fiz2            += tz;
 568             f[j_coord_offset+DIM*0+XX] -= tx;
 569             f[j_coord_offset+DIM*0+YY] -= ty;
 570             f[j_coord_offset+DIM*0+ZZ] -= tz;
 571
 572             /**************************
 573              * CALCULATE INTERACTIONS *
 574              **************************/
 575
 576             r21              = rsq21*rinv21;
 577
 578             /* Calculate table index by multiplying r with table scale and truncate to integer */
 579             rt               = r21*vftabscale;
 580             vfitab           = rt;
 581             vfeps            = rt-vfitab;
 582             vfitab           = 3*4*vfitab;
 583
 584             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 585             Y                = vftab[vfitab];
 586             F                = vftab[vfitab+1];
 587             Geps             = vfeps*vftab[vfitab+2];
 588             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 589             Fp               = F+Geps+Heps2;
 590             VV               = Y+vfeps*Fp;
 591             velec            = qq21*VV;
 592             FF               = Fp+Geps+2.0*Heps2;
 593             felec            = -qq21*FF*vftabscale*rinv21;
 594
 595             /* Update potential sums from outer loop */
 596             velecsum        += velec;
 597
 598             fscal            = felec;
 599
 600             /* Calculate temporary vectorial force */
 601             tx               = fscal*dx21;
 602             ty               = fscal*dy21;
 603             tz               = fscal*dz21;
 604
 605             /* Update vectorial force */
 606             fix2            += tx;
 607             fiy2            += ty;
 608             fiz2            += tz;
 609             f[j_coord_offset+DIM*1+XX] -= tx;
 610             f[j_coord_offset+DIM*1+YY] -= ty;
 611             f[j_coord_offset+DIM*1+ZZ] -= tz;
 612
 613             /**************************
 614              * CALCULATE INTERACTIONS *
 615              **************************/
 616
 617             r22              = rsq22*rinv22;
 618
 619             /* Calculate table index by multiplying r with table scale and truncate to integer */
 620             rt               = r22*vftabscale;
 621             vfitab           = rt;
 622             vfeps            = rt-vfitab;
 623             vfitab           = 3*4*vfitab;
 624
 625             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 626             Y                = vftab[vfitab];
 627             F                = vftab[vfitab+1];
 628             Geps             = vfeps*vftab[vfitab+2];
 629             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 630             Fp               = F+Geps+Heps2;
 631             VV               = Y+vfeps*Fp;
 632             velec            = qq22*VV;
 633             FF               = Fp+Geps+2.0*Heps2;
 634             felec            = -qq22*FF*vftabscale*rinv22;
 635
 636             /* Update potential sums from outer loop */
 637             velecsum        += velec;
 638
 639             fscal            = felec;
 640
 641             /* Calculate temporary vectorial force */
 642             tx               = fscal*dx22;
 643             ty               = fscal*dy22;
 644             tz               = fscal*dz22;
 645
 646             /* Update vectorial force */
 647             fix2            += tx;
 648             fiy2            += ty;
 649             fiz2            += tz;
 650             f[j_coord_offset+DIM*2+XX] -= tx;
 651             f[j_coord_offset+DIM*2+YY] -= ty;
 652             f[j_coord_offset+DIM*2+ZZ] -= tz;
 653
 654             /* Inner loop uses 400 flops */
 655         }
 656         /* End of innermost loop */
 657
 658         tx = ty = tz = 0;
 659         f[i_coord_offset+DIM*0+XX] += fix0;
 660         f[i_coord_offset+DIM*0+YY] += fiy0;
 661         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 662         tx                         += fix0;
 663         ty                         += fiy0;
 664         tz                         += fiz0;
 665         f[i_coord_offset+DIM*1+XX] += fix1;
 666         f[i_coord_offset+DIM*1+YY] += fiy1;
 667         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 668         tx                         += fix1;
 669         ty                         += fiy1;
 670         tz                         += fiz1;
 671         f[i_coord_offset+DIM*2+XX] += fix2;
 672         f[i_coord_offset+DIM*2+YY] += fiy2;
 673         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 674         tx                         += fix2;
 675         ty                         += fiy2;
 676         tz                         += fiz2;
 677         fshift[i_shift_offset+XX]  += tx;
 678         fshift[i_shift_offset+YY]  += ty;
 679         fshift[i_shift_offset+ZZ]  += tz;
 680
 681         ggid                        = gid[iidx];
 682         /* Update potential energies */
 683         kernel_data->energygrp_elec[ggid] += velecsum;
 684         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 685
 686         /* Increment number of inner iterations */
 687         inneriter                  += j_index_end - j_index_start;
 688
 689         /* Outer loop uses 32 flops */
 690     }
 691
 692     /* Increment number of outer iterations */
 693     outeriter        += nri;
 694
 695     /* Update outer/inner flops */
 696
 697     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*400);
 698 }
 699 /*
 700  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_c
 701  * Electrostatics interaction: CubicSplineTable
 702  * VdW interaction:            CubicSplineTable
 703  * Geometry:                   Water3-Water3
 704  * Calculate force/pot:        Force
 705  */
 706 void
 707 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_c
 708                     (t_nblist                    * gmx_restrict       nlist,
 709                      rvec                        * gmx_restrict          xx,
 710                      rvec                        * gmx_restrict          ff,
 711                      t_forcerec                  * gmx_restrict          fr,
 712                      t_mdatoms                   * gmx_restrict     mdatoms,
 713                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 714                      t_nrnb                      * gmx_restrict        nrnb)
 715 {
 716     int              i_shift_offset,i_coord_offset,j_coord_offset;
 717     int              j_index_start,j_index_end;
 718     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 719     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 720     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 721     real             *shiftvec,*fshift,*x,*f;
 722     int              vdwioffset0;
 723     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 724     int              vdwioffset1;
 725     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 726     int              vdwioffset2;
 727     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 728     int              vdwjidx0;
 729     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 730     int              vdwjidx1;
 731     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 732     int              vdwjidx2;
 733     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 734     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 735     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 736     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 737     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 738     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 739     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 740     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 741     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 742     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 743     real             velec,felec,velecsum,facel,crf,krf,krf2;
 744     real             *charge;
 745     int              nvdwtype;
 746     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 747     int              *vdwtype;
 748     real             *vdwparam;
 749     int              vfitab;
 750     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 751     real             *vftab;
 752
 753     x                = xx[0];
 754     f                = ff[0];
 755
 756     nri              = nlist->nri;
 757     iinr             = nlist->iinr;
 758     jindex           = nlist->jindex;
 759     jjnr             = nlist->jjnr;
 760     shiftidx         = nlist->shift;
 761     gid              = nlist->gid;
 762     shiftvec         = fr->shift_vec[0];
 763     fshift           = fr->fshift[0];
 764     facel            = fr->epsfac;
 765     charge           = mdatoms->chargeA;
 766     nvdwtype         = fr->ntype;
 767     vdwparam         = fr->nbfp;
 768     vdwtype          = mdatoms->typeA;
 769
 770     vftab            = kernel_data->table_elec_vdw->data;
 771     vftabscale       = kernel_data->table_elec_vdw->scale;
 772
 773     /* Setup water-specific parameters */
 774     inr              = nlist->iinr[0];
 775     iq0              = facel*charge[inr+0];
 776     iq1              = facel*charge[inr+1];
 777     iq2              = facel*charge[inr+2];
 778     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 779
 780     jq0              = charge[inr+0];
 781     jq1              = charge[inr+1];
 782     jq2              = charge[inr+2];
 783     vdwjidx0         = 2*vdwtype[inr+0];
 784     qq00             = iq0*jq0;
 785     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 786     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 787     qq01             = iq0*jq1;
 788     qq02             = iq0*jq2;
 789     qq10             = iq1*jq0;
 790     qq11             = iq1*jq1;
 791     qq12             = iq1*jq2;
 792     qq20             = iq2*jq0;
 793     qq21             = iq2*jq1;
 794     qq22             = iq2*jq2;
 795
 796     outeriter        = 0;
 797     inneriter        = 0;
 798
 799     /* Start outer loop over neighborlists */
 800     for(iidx=0; iidx<nri; iidx++)
 801     {
 802         /* Load shift vector for this list */
 803         i_shift_offset   = DIM*shiftidx[iidx];
 804         shX              = shiftvec[i_shift_offset+XX];
 805         shY              = shiftvec[i_shift_offset+YY];
 806         shZ              = shiftvec[i_shift_offset+ZZ];
 807
 808         /* Load limits for loop over neighbors */
 809         j_index_start    = jindex[iidx];
 810         j_index_end      = jindex[iidx+1];
 811
 812         /* Get outer coordinate index */
 813         inr              = iinr[iidx];
 814         i_coord_offset   = DIM*inr;
 815
 816         /* Load i particle coords and add shift vector */
 817         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 818         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 819         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 820         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 821         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 822         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 823         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 824         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 825         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 826
 827         fix0             = 0.0;
 828         fiy0             = 0.0;
 829         fiz0             = 0.0;
 830         fix1             = 0.0;
 831         fiy1             = 0.0;
 832         fiz1             = 0.0;
 833         fix2             = 0.0;
 834         fiy2             = 0.0;
 835         fiz2             = 0.0;
 836
 837         /* Start inner kernel loop */
 838         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 839         {
 840             /* Get j neighbor index, and coordinate index */
 841             jnr              = jjnr[jidx];
 842             j_coord_offset   = DIM*jnr;
 843
 844             /* load j atom coordinates */
 845             jx0              = x[j_coord_offset+DIM*0+XX];
 846             jy0              = x[j_coord_offset+DIM*0+YY];
 847             jz0              = x[j_coord_offset+DIM*0+ZZ];
 848             jx1              = x[j_coord_offset+DIM*1+XX];
 849             jy1              = x[j_coord_offset+DIM*1+YY];
 850             jz1              = x[j_coord_offset+DIM*1+ZZ];
 851             jx2              = x[j_coord_offset+DIM*2+XX];
 852             jy2              = x[j_coord_offset+DIM*2+YY];
 853             jz2              = x[j_coord_offset+DIM*2+ZZ];
 854
 855             /* Calculate displacement vector */
 856             dx00             = ix0 - jx0;
 857             dy00             = iy0 - jy0;
 858             dz00             = iz0 - jz0;
 859             dx01             = ix0 - jx1;
 860             dy01             = iy0 - jy1;
 861             dz01             = iz0 - jz1;
 862             dx02             = ix0 - jx2;
 863             dy02             = iy0 - jy2;
 864             dz02             = iz0 - jz2;
 865             dx10             = ix1 - jx0;
 866             dy10             = iy1 - jy0;
 867             dz10             = iz1 - jz0;
 868             dx11             = ix1 - jx1;
 869             dy11             = iy1 - jy1;
 870             dz11             = iz1 - jz1;
 871             dx12             = ix1 - jx2;
 872             dy12             = iy1 - jy2;
 873             dz12             = iz1 - jz2;
 874             dx20             = ix2 - jx0;
 875             dy20             = iy2 - jy0;
 876             dz20             = iz2 - jz0;
 877             dx21             = ix2 - jx1;
 878             dy21             = iy2 - jy1;
 879             dz21             = iz2 - jz1;
 880             dx22             = ix2 - jx2;
 881             dy22             = iy2 - jy2;
 882             dz22             = iz2 - jz2;
 883
 884             /* Calculate squared distance and things based on it */
 885             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 886             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 887             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 888             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 889             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 890             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 891             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 892             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 893             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 894
 895             rinv00           = gmx_invsqrt(rsq00);
 896             rinv01           = gmx_invsqrt(rsq01);
 897             rinv02           = gmx_invsqrt(rsq02);
 898             rinv10           = gmx_invsqrt(rsq10);
 899             rinv11           = gmx_invsqrt(rsq11);
 900             rinv12           = gmx_invsqrt(rsq12);
 901             rinv20           = gmx_invsqrt(rsq20);
 902             rinv21           = gmx_invsqrt(rsq21);
 903             rinv22           = gmx_invsqrt(rsq22);
 904
 905             /**************************
 906              * CALCULATE INTERACTIONS *
 907              **************************/
 908
 909             r00              = rsq00*rinv00;
 910
 911             /* Calculate table index by multiplying r with table scale and truncate to integer */
 912             rt               = r00*vftabscale;
 913             vfitab           = rt;
 914             vfeps            = rt-vfitab;
 915             vfitab           = 3*4*vfitab;
 916
 917             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 918             F                = vftab[vfitab+1];
 919             Geps             = vfeps*vftab[vfitab+2];
 920             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 921             Fp               = F+Geps+Heps2;
 922             FF               = Fp+Geps+2.0*Heps2;
 923             felec            = -qq00*FF*vftabscale*rinv00;
 924
 925             /* CUBIC SPLINE TABLE DISPERSION */
 926             vfitab          += 4;
 927             F                = vftab[vfitab+1];
 928             Geps             = vfeps*vftab[vfitab+2];
 929             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 930             Fp               = F+Geps+Heps2;
 931             FF               = Fp+Geps+2.0*Heps2;
 932             fvdw6            = c6_00*FF;
 933
 934             /* CUBIC SPLINE TABLE REPULSION */
 935             F                = vftab[vfitab+5];
 936             Geps             = vfeps*vftab[vfitab+6];
 937             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 938             Fp               = F+Geps+Heps2;
 939             FF               = Fp+Geps+2.0*Heps2;
 940             fvdw12           = c12_00*FF;
 941             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 942
 943             fscal            = felec+fvdw;
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = fscal*dx00;
 947             ty               = fscal*dy00;
 948             tz               = fscal*dz00;
 949
 950             /* Update vectorial force */
 951             fix0            += tx;
 952             fiy0            += ty;
 953             fiz0            += tz;
 954             f[j_coord_offset+DIM*0+XX] -= tx;
 955             f[j_coord_offset+DIM*0+YY] -= ty;
 956             f[j_coord_offset+DIM*0+ZZ] -= tz;
 957
 958             /**************************
 959              * CALCULATE INTERACTIONS *
 960              **************************/
 961
 962             r01              = rsq01*rinv01;
 963
 964             /* Calculate table index by multiplying r with table scale and truncate to integer */
 965             rt               = r01*vftabscale;
 966             vfitab           = rt;
 967             vfeps            = rt-vfitab;
 968             vfitab           = 3*4*vfitab;
 969
 970             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 971             F                = vftab[vfitab+1];
 972             Geps             = vfeps*vftab[vfitab+2];
 973             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 974             Fp               = F+Geps+Heps2;
 975             FF               = Fp+Geps+2.0*Heps2;
 976             felec            = -qq01*FF*vftabscale*rinv01;
 977
 978             fscal            = felec;
 979
 980             /* Calculate temporary vectorial force */
 981             tx               = fscal*dx01;
 982             ty               = fscal*dy01;
 983             tz               = fscal*dz01;
 984
 985             /* Update vectorial force */
 986             fix0            += tx;
 987             fiy0            += ty;
 988             fiz0            += tz;
 989             f[j_coord_offset+DIM*1+XX] -= tx;
 990             f[j_coord_offset+DIM*1+YY] -= ty;
 991             f[j_coord_offset+DIM*1+ZZ] -= tz;
 992
 993             /**************************
 994              * CALCULATE INTERACTIONS *
 995              **************************/
 996
 997             r02              = rsq02*rinv02;
 998
 999             /* Calculate table index by multiplying r with table scale and truncate to integer */
1000             rt               = r02*vftabscale;
1001             vfitab           = rt;
1002             vfeps            = rt-vfitab;
1003             vfitab           = 3*4*vfitab;
1004
1005             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1006             F                = vftab[vfitab+1];
1007             Geps             = vfeps*vftab[vfitab+2];
1008             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1009             Fp               = F+Geps+Heps2;
1010             FF               = Fp+Geps+2.0*Heps2;
1011             felec            = -qq02*FF*vftabscale*rinv02;
1012
1013             fscal            = felec;
1014
1015             /* Calculate temporary vectorial force */
1016             tx               = fscal*dx02;
1017             ty               = fscal*dy02;
1018             tz               = fscal*dz02;
1019
1020             /* Update vectorial force */
1021             fix0            += tx;
1022             fiy0            += ty;
1023             fiz0            += tz;
1024             f[j_coord_offset+DIM*2+XX] -= tx;
1025             f[j_coord_offset+DIM*2+YY] -= ty;
1026             f[j_coord_offset+DIM*2+ZZ] -= tz;
1027
1028             /**************************
1029              * CALCULATE INTERACTIONS *
1030              **************************/
1031
1032             r10              = rsq10*rinv10;
1033
1034             /* Calculate table index by multiplying r with table scale and truncate to integer */
1035             rt               = r10*vftabscale;
1036             vfitab           = rt;
1037             vfeps            = rt-vfitab;
1038             vfitab           = 3*4*vfitab;
1039
1040             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1041             F                = vftab[vfitab+1];
1042             Geps             = vfeps*vftab[vfitab+2];
1043             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1044             Fp               = F+Geps+Heps2;
1045             FF               = Fp+Geps+2.0*Heps2;
1046             felec            = -qq10*FF*vftabscale*rinv10;
1047
1048             fscal            = felec;
1049
1050             /* Calculate temporary vectorial force */
1051             tx               = fscal*dx10;
1052             ty               = fscal*dy10;
1053             tz               = fscal*dz10;
1054
1055             /* Update vectorial force */
1056             fix1            += tx;
1057             fiy1            += ty;
1058             fiz1            += tz;
1059             f[j_coord_offset+DIM*0+XX] -= tx;
1060             f[j_coord_offset+DIM*0+YY] -= ty;
1061             f[j_coord_offset+DIM*0+ZZ] -= tz;
1062
1063             /**************************
1064              * CALCULATE INTERACTIONS *
1065              **************************/
1066
1067             r11              = rsq11*rinv11;
1068
1069             /* Calculate table index by multiplying r with table scale and truncate to integer */
1070             rt               = r11*vftabscale;
1071             vfitab           = rt;
1072             vfeps            = rt-vfitab;
1073             vfitab           = 3*4*vfitab;
1074
1075             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1076             F                = vftab[vfitab+1];
1077             Geps             = vfeps*vftab[vfitab+2];
1078             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1079             Fp               = F+Geps+Heps2;
1080             FF               = Fp+Geps+2.0*Heps2;
1081             felec            = -qq11*FF*vftabscale*rinv11;
1082
1083             fscal            = felec;
1084
1085             /* Calculate temporary vectorial force */
1086             tx               = fscal*dx11;
1087             ty               = fscal*dy11;
1088             tz               = fscal*dz11;
1089
1090             /* Update vectorial force */
1091             fix1            += tx;
1092             fiy1            += ty;
1093             fiz1            += tz;
1094             f[j_coord_offset+DIM*1+XX] -= tx;
1095             f[j_coord_offset+DIM*1+YY] -= ty;
1096             f[j_coord_offset+DIM*1+ZZ] -= tz;
1097
1098             /**************************
1099              * CALCULATE INTERACTIONS *
1100              **************************/
1101
1102             r12              = rsq12*rinv12;
1103
1104             /* Calculate table index by multiplying r with table scale and truncate to integer */
1105             rt               = r12*vftabscale;
1106             vfitab           = rt;
1107             vfeps            = rt-vfitab;
1108             vfitab           = 3*4*vfitab;
1109
1110             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1111             F                = vftab[vfitab+1];
1112             Geps             = vfeps*vftab[vfitab+2];
1113             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1114             Fp               = F+Geps+Heps2;
1115             FF               = Fp+Geps+2.0*Heps2;
1116             felec            = -qq12*FF*vftabscale*rinv12;
1117
1118             fscal            = felec;
1119
1120             /* Calculate temporary vectorial force */
1121             tx               = fscal*dx12;
1122             ty               = fscal*dy12;
1123             tz               = fscal*dz12;
1124
1125             /* Update vectorial force */
1126             fix1            += tx;
1127             fiy1            += ty;
1128             fiz1            += tz;
1129             f[j_coord_offset+DIM*2+XX] -= tx;
1130             f[j_coord_offset+DIM*2+YY] -= ty;
1131             f[j_coord_offset+DIM*2+ZZ] -= tz;
1132
1133             /**************************
1134              * CALCULATE INTERACTIONS *
1135              **************************/
1136
1137             r20              = rsq20*rinv20;
1138
1139             /* Calculate table index by multiplying r with table scale and truncate to integer */
1140             rt               = r20*vftabscale;
1141             vfitab           = rt;
1142             vfeps            = rt-vfitab;
1143             vfitab           = 3*4*vfitab;
1144
1145             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1146             F                = vftab[vfitab+1];
1147             Geps             = vfeps*vftab[vfitab+2];
1148             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1149             Fp               = F+Geps+Heps2;
1150             FF               = Fp+Geps+2.0*Heps2;
1151             felec            = -qq20*FF*vftabscale*rinv20;
1152
1153             fscal            = felec;
1154
1155             /* Calculate temporary vectorial force */
1156             tx               = fscal*dx20;
1157             ty               = fscal*dy20;
1158             tz               = fscal*dz20;
1159
1160             /* Update vectorial force */
1161             fix2            += tx;
1162             fiy2            += ty;
1163             fiz2            += tz;
1164             f[j_coord_offset+DIM*0+XX] -= tx;
1165             f[j_coord_offset+DIM*0+YY] -= ty;
1166             f[j_coord_offset+DIM*0+ZZ] -= tz;
1167
1168             /**************************
1169              * CALCULATE INTERACTIONS *
1170              **************************/
1171
1172             r21              = rsq21*rinv21;
1173
1174             /* Calculate table index by multiplying r with table scale and truncate to integer */
1175             rt               = r21*vftabscale;
1176             vfitab           = rt;
1177             vfeps            = rt-vfitab;
1178             vfitab           = 3*4*vfitab;
1179
1180             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1181             F                = vftab[vfitab+1];
1182             Geps             = vfeps*vftab[vfitab+2];
1183             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1184             Fp               = F+Geps+Heps2;
1185             FF               = Fp+Geps+2.0*Heps2;
1186             felec            = -qq21*FF*vftabscale*rinv21;
1187
1188             fscal            = felec;
1189
1190             /* Calculate temporary vectorial force */
1191             tx               = fscal*dx21;
1192             ty               = fscal*dy21;
1193             tz               = fscal*dz21;
1194
1195             /* Update vectorial force */
1196             fix2            += tx;
1197             fiy2            += ty;
1198             fiz2            += tz;
1199             f[j_coord_offset+DIM*1+XX] -= tx;
1200             f[j_coord_offset+DIM*1+YY] -= ty;
1201             f[j_coord_offset+DIM*1+ZZ] -= tz;
1202
1203             /**************************
1204              * CALCULATE INTERACTIONS *
1205              **************************/
1206
1207             r22              = rsq22*rinv22;
1208
1209             /* Calculate table index by multiplying r with table scale and truncate to integer */
1210             rt               = r22*vftabscale;
1211             vfitab           = rt;
1212             vfeps            = rt-vfitab;
1213             vfitab           = 3*4*vfitab;
1214
1215             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1216             F                = vftab[vfitab+1];
1217             Geps             = vfeps*vftab[vfitab+2];
1218             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1219             Fp               = F+Geps+Heps2;
1220             FF               = Fp+Geps+2.0*Heps2;
1221             felec            = -qq22*FF*vftabscale*rinv22;
1222
1223             fscal            = felec;
1224
1225             /* Calculate temporary vectorial force */
1226             tx               = fscal*dx22;
1227             ty               = fscal*dy22;
1228             tz               = fscal*dz22;
1229
1230             /* Update vectorial force */
1231             fix2            += tx;
1232             fiy2            += ty;
1233             fiz2            += tz;
1234             f[j_coord_offset+DIM*2+XX] -= tx;
1235             f[j_coord_offset+DIM*2+YY] -= ty;
1236             f[j_coord_offset+DIM*2+ZZ] -= tz;
1237
1238             /* Inner loop uses 356 flops */
1239         }
1240         /* End of innermost loop */
1241
1242         tx = ty = tz = 0;
1243         f[i_coord_offset+DIM*0+XX] += fix0;
1244         f[i_coord_offset+DIM*0+YY] += fiy0;
1245         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1246         tx                         += fix0;
1247         ty                         += fiy0;
1248         tz                         += fiz0;
1249         f[i_coord_offset+DIM*1+XX] += fix1;
1250         f[i_coord_offset+DIM*1+YY] += fiy1;
1251         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1252         tx                         += fix1;
1253         ty                         += fiy1;
1254         tz                         += fiz1;
1255         f[i_coord_offset+DIM*2+XX] += fix2;
1256         f[i_coord_offset+DIM*2+YY] += fiy2;
1257         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1258         tx                         += fix2;
1259         ty                         += fiy2;
1260         tz                         += fiz2;
1261         fshift[i_shift_offset+XX]  += tx;
1262         fshift[i_shift_offset+YY]  += ty;
1263         fshift[i_shift_offset+ZZ]  += tz;
1264
1265         /* Increment number of inner iterations */
1266         inneriter                  += j_index_end - j_index_start;
1267
1268         /* Outer loop uses 30 flops */
1269     }
1270
1271     /* Increment number of outer iterations */
1272     outeriter        += nri;
1273
1274     /* Update outer/inner flops */
1275
1276     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*356);
1277 }