src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_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              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     int              vfitab;
 105     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 106     real             *vftab;
 107
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = fr->epsfac;
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     vftab            = kernel_data->table_elec->data;
 126     vftabscale       = kernel_data->table_elec->scale;
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = facel*charge[inr+1];
 131     iq2              = facel*charge[inr+2];
 132     iq3              = facel*charge[inr+3];
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     jq1              = charge[inr+1];
 136     jq2              = charge[inr+2];
 137     jq3              = charge[inr+3];
 138     vdwjidx0         = 2*vdwtype[inr+0];
 139     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 140     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 141     qq11             = iq1*jq1;
 142     qq12             = iq1*jq2;
 143     qq13             = iq1*jq3;
 144     qq21             = iq2*jq1;
 145     qq22             = iq2*jq2;
 146     qq23             = iq2*jq3;
 147     qq31             = iq3*jq1;
 148     qq32             = iq3*jq2;
 149     qq33             = iq3*jq3;
 150
 151     outeriter        = 0;
 152     inneriter        = 0;
 153
 154     /* Start outer loop over neighborlists */
 155     for(iidx=0; iidx<nri; iidx++)
 156     {
 157         /* Load shift vector for this list */
 158         i_shift_offset   = DIM*shiftidx[iidx];
 159         shX              = shiftvec[i_shift_offset+XX];
 160         shY              = shiftvec[i_shift_offset+YY];
 161         shZ              = shiftvec[i_shift_offset+ZZ];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 173         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 174         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 175         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 176         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 177         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 178         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 179         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 180         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 181         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 182         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 183         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 184
 185         fix0             = 0.0;
 186         fiy0             = 0.0;
 187         fiz0             = 0.0;
 188         fix1             = 0.0;
 189         fiy1             = 0.0;
 190         fiz1             = 0.0;
 191         fix2             = 0.0;
 192         fiy2             = 0.0;
 193         fiz2             = 0.0;
 194         fix3             = 0.0;
 195         fiy3             = 0.0;
 196         fiz3             = 0.0;
 197
 198         /* Reset potential sums */
 199         velecsum         = 0.0;
 200         vvdwsum          = 0.0;
 201
 202         /* Start inner kernel loop */
 203         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 204         {
 205             /* Get j neighbor index, and coordinate index */
 206             jnr              = jjnr[jidx];
 207             j_coord_offset   = DIM*jnr;
 208
 209             /* load j atom coordinates */
 210             jx0              = x[j_coord_offset+DIM*0+XX];
 211             jy0              = x[j_coord_offset+DIM*0+YY];
 212             jz0              = x[j_coord_offset+DIM*0+ZZ];
 213             jx1              = x[j_coord_offset+DIM*1+XX];
 214             jy1              = x[j_coord_offset+DIM*1+YY];
 215             jz1              = x[j_coord_offset+DIM*1+ZZ];
 216             jx2              = x[j_coord_offset+DIM*2+XX];
 217             jy2              = x[j_coord_offset+DIM*2+YY];
 218             jz2              = x[j_coord_offset+DIM*2+ZZ];
 219             jx3              = x[j_coord_offset+DIM*3+XX];
 220             jy3              = x[j_coord_offset+DIM*3+YY];
 221             jz3              = x[j_coord_offset+DIM*3+ZZ];
 222
 223             /* Calculate displacement vector */
 224             dx00             = ix0 - jx0;
 225             dy00             = iy0 - jy0;
 226             dz00             = iz0 - jz0;
 227             dx11             = ix1 - jx1;
 228             dy11             = iy1 - jy1;
 229             dz11             = iz1 - jz1;
 230             dx12             = ix1 - jx2;
 231             dy12             = iy1 - jy2;
 232             dz12             = iz1 - jz2;
 233             dx13             = ix1 - jx3;
 234             dy13             = iy1 - jy3;
 235             dz13             = iz1 - jz3;
 236             dx21             = ix2 - jx1;
 237             dy21             = iy2 - jy1;
 238             dz21             = iz2 - jz1;
 239             dx22             = ix2 - jx2;
 240             dy22             = iy2 - jy2;
 241             dz22             = iz2 - jz2;
 242             dx23             = ix2 - jx3;
 243             dy23             = iy2 - jy3;
 244             dz23             = iz2 - jz3;
 245             dx31             = ix3 - jx1;
 246             dy31             = iy3 - jy1;
 247             dz31             = iz3 - jz1;
 248             dx32             = ix3 - jx2;
 249             dy32             = iy3 - jy2;
 250             dz32             = iz3 - jz2;
 251             dx33             = ix3 - jx3;
 252             dy33             = iy3 - jy3;
 253             dz33             = iz3 - jz3;
 254
 255             /* Calculate squared distance and things based on it */
 256             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 257             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 258             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 259             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 260             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 261             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 262             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 263             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 264             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 265             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 266
 267             rinv11           = gmx_invsqrt(rsq11);
 268             rinv12           = gmx_invsqrt(rsq12);
 269             rinv13           = gmx_invsqrt(rsq13);
 270             rinv21           = gmx_invsqrt(rsq21);
 271             rinv22           = gmx_invsqrt(rsq22);
 272             rinv23           = gmx_invsqrt(rsq23);
 273             rinv31           = gmx_invsqrt(rsq31);
 274             rinv32           = gmx_invsqrt(rsq32);
 275             rinv33           = gmx_invsqrt(rsq33);
 276
 277             rinvsq00         = 1.0/rsq00;
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             /* LENNARD-JONES DISPERSION/REPULSION */
 284
 285             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 286             vvdw6            = c6_00*rinvsix;
 287             vvdw12           = c12_00*rinvsix*rinvsix;
 288             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 289             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 290
 291             /* Update potential sums from outer loop */
 292             vvdwsum         += vvdw;
 293
 294             fscal            = fvdw;
 295
 296             /* Calculate temporary vectorial force */
 297             tx               = fscal*dx00;
 298             ty               = fscal*dy00;
 299             tz               = fscal*dz00;
 300
 301             /* Update vectorial force */
 302             fix0            += tx;
 303             fiy0            += ty;
 304             fiz0            += tz;
 305             f[j_coord_offset+DIM*0+XX] -= tx;
 306             f[j_coord_offset+DIM*0+YY] -= ty;
 307             f[j_coord_offset+DIM*0+ZZ] -= tz;
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             r11              = rsq11*rinv11;
 314
 315             /* Calculate table index by multiplying r with table scale and truncate to integer */
 316             rt               = r11*vftabscale;
 317             vfitab           = rt;
 318             vfeps            = rt-vfitab;
 319             vfitab           = 1*4*vfitab;
 320
 321             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 322             Y                = vftab[vfitab];
 323             F                = vftab[vfitab+1];
 324             Geps             = vfeps*vftab[vfitab+2];
 325             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 326             Fp               = F+Geps+Heps2;
 327             VV               = Y+vfeps*Fp;
 328             velec            = qq11*VV;
 329             FF               = Fp+Geps+2.0*Heps2;
 330             felec            = -qq11*FF*vftabscale*rinv11;
 331
 332             /* Update potential sums from outer loop */
 333             velecsum        += velec;
 334
 335             fscal            = felec;
 336
 337             /* Calculate temporary vectorial force */
 338             tx               = fscal*dx11;
 339             ty               = fscal*dy11;
 340             tz               = fscal*dz11;
 341
 342             /* Update vectorial force */
 343             fix1            += tx;
 344             fiy1            += ty;
 345             fiz1            += tz;
 346             f[j_coord_offset+DIM*1+XX] -= tx;
 347             f[j_coord_offset+DIM*1+YY] -= ty;
 348             f[j_coord_offset+DIM*1+ZZ] -= tz;
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             r12              = rsq12*rinv12;
 355
 356             /* Calculate table index by multiplying r with table scale and truncate to integer */
 357             rt               = r12*vftabscale;
 358             vfitab           = rt;
 359             vfeps            = rt-vfitab;
 360             vfitab           = 1*4*vfitab;
 361
 362             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 363             Y                = vftab[vfitab];
 364             F                = vftab[vfitab+1];
 365             Geps             = vfeps*vftab[vfitab+2];
 366             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 367             Fp               = F+Geps+Heps2;
 368             VV               = Y+vfeps*Fp;
 369             velec            = qq12*VV;
 370             FF               = Fp+Geps+2.0*Heps2;
 371             felec            = -qq12*FF*vftabscale*rinv12;
 372
 373             /* Update potential sums from outer loop */
 374             velecsum        += velec;
 375
 376             fscal            = felec;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = fscal*dx12;
 380             ty               = fscal*dy12;
 381             tz               = fscal*dz12;
 382
 383             /* Update vectorial force */
 384             fix1            += tx;
 385             fiy1            += ty;
 386             fiz1            += tz;
 387             f[j_coord_offset+DIM*2+XX] -= tx;
 388             f[j_coord_offset+DIM*2+YY] -= ty;
 389             f[j_coord_offset+DIM*2+ZZ] -= tz;
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             r13              = rsq13*rinv13;
 396
 397             /* Calculate table index by multiplying r with table scale and truncate to integer */
 398             rt               = r13*vftabscale;
 399             vfitab           = rt;
 400             vfeps            = rt-vfitab;
 401             vfitab           = 1*4*vfitab;
 402
 403             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 404             Y                = vftab[vfitab];
 405             F                = vftab[vfitab+1];
 406             Geps             = vfeps*vftab[vfitab+2];
 407             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 408             Fp               = F+Geps+Heps2;
 409             VV               = Y+vfeps*Fp;
 410             velec            = qq13*VV;
 411             FF               = Fp+Geps+2.0*Heps2;
 412             felec            = -qq13*FF*vftabscale*rinv13;
 413
 414             /* Update potential sums from outer loop */
 415             velecsum        += velec;
 416
 417             fscal            = felec;
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = fscal*dx13;
 421             ty               = fscal*dy13;
 422             tz               = fscal*dz13;
 423
 424             /* Update vectorial force */
 425             fix1            += tx;
 426             fiy1            += ty;
 427             fiz1            += tz;
 428             f[j_coord_offset+DIM*3+XX] -= tx;
 429             f[j_coord_offset+DIM*3+YY] -= ty;
 430             f[j_coord_offset+DIM*3+ZZ] -= tz;
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             r21              = rsq21*rinv21;
 437
 438             /* Calculate table index by multiplying r with table scale and truncate to integer */
 439             rt               = r21*vftabscale;
 440             vfitab           = rt;
 441             vfeps            = rt-vfitab;
 442             vfitab           = 1*4*vfitab;
 443
 444             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 445             Y                = vftab[vfitab];
 446             F                = vftab[vfitab+1];
 447             Geps             = vfeps*vftab[vfitab+2];
 448             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 449             Fp               = F+Geps+Heps2;
 450             VV               = Y+vfeps*Fp;
 451             velec            = qq21*VV;
 452             FF               = Fp+Geps+2.0*Heps2;
 453             felec            = -qq21*FF*vftabscale*rinv21;
 454
 455             /* Update potential sums from outer loop */
 456             velecsum        += velec;
 457
 458             fscal            = felec;
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = fscal*dx21;
 462             ty               = fscal*dy21;
 463             tz               = fscal*dz21;
 464
 465             /* Update vectorial force */
 466             fix2            += tx;
 467             fiy2            += ty;
 468             fiz2            += tz;
 469             f[j_coord_offset+DIM*1+XX] -= tx;
 470             f[j_coord_offset+DIM*1+YY] -= ty;
 471             f[j_coord_offset+DIM*1+ZZ] -= tz;
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             r22              = rsq22*rinv22;
 478
 479             /* Calculate table index by multiplying r with table scale and truncate to integer */
 480             rt               = r22*vftabscale;
 481             vfitab           = rt;
 482             vfeps            = rt-vfitab;
 483             vfitab           = 1*4*vfitab;
 484
 485             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 486             Y                = vftab[vfitab];
 487             F                = vftab[vfitab+1];
 488             Geps             = vfeps*vftab[vfitab+2];
 489             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 490             Fp               = F+Geps+Heps2;
 491             VV               = Y+vfeps*Fp;
 492             velec            = qq22*VV;
 493             FF               = Fp+Geps+2.0*Heps2;
 494             felec            = -qq22*FF*vftabscale*rinv22;
 495
 496             /* Update potential sums from outer loop */
 497             velecsum        += velec;
 498
 499             fscal            = felec;
 500
 501             /* Calculate temporary vectorial force */
 502             tx               = fscal*dx22;
 503             ty               = fscal*dy22;
 504             tz               = fscal*dz22;
 505
 506             /* Update vectorial force */
 507             fix2            += tx;
 508             fiy2            += ty;
 509             fiz2            += tz;
 510             f[j_coord_offset+DIM*2+XX] -= tx;
 511             f[j_coord_offset+DIM*2+YY] -= ty;
 512             f[j_coord_offset+DIM*2+ZZ] -= tz;
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             r23              = rsq23*rinv23;
 519
 520             /* Calculate table index by multiplying r with table scale and truncate to integer */
 521             rt               = r23*vftabscale;
 522             vfitab           = rt;
 523             vfeps            = rt-vfitab;
 524             vfitab           = 1*4*vfitab;
 525
 526             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 527             Y                = vftab[vfitab];
 528             F                = vftab[vfitab+1];
 529             Geps             = vfeps*vftab[vfitab+2];
 530             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 531             Fp               = F+Geps+Heps2;
 532             VV               = Y+vfeps*Fp;
 533             velec            = qq23*VV;
 534             FF               = Fp+Geps+2.0*Heps2;
 535             felec            = -qq23*FF*vftabscale*rinv23;
 536
 537             /* Update potential sums from outer loop */
 538             velecsum        += velec;
 539
 540             fscal            = felec;
 541
 542             /* Calculate temporary vectorial force */
 543             tx               = fscal*dx23;
 544             ty               = fscal*dy23;
 545             tz               = fscal*dz23;
 546
 547             /* Update vectorial force */
 548             fix2            += tx;
 549             fiy2            += ty;
 550             fiz2            += tz;
 551             f[j_coord_offset+DIM*3+XX] -= tx;
 552             f[j_coord_offset+DIM*3+YY] -= ty;
 553             f[j_coord_offset+DIM*3+ZZ] -= tz;
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             r31              = rsq31*rinv31;
 560
 561             /* Calculate table index by multiplying r with table scale and truncate to integer */
 562             rt               = r31*vftabscale;
 563             vfitab           = rt;
 564             vfeps            = rt-vfitab;
 565             vfitab           = 1*4*vfitab;
 566
 567             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 568             Y                = vftab[vfitab];
 569             F                = vftab[vfitab+1];
 570             Geps             = vfeps*vftab[vfitab+2];
 571             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 572             Fp               = F+Geps+Heps2;
 573             VV               = Y+vfeps*Fp;
 574             velec            = qq31*VV;
 575             FF               = Fp+Geps+2.0*Heps2;
 576             felec            = -qq31*FF*vftabscale*rinv31;
 577
 578             /* Update potential sums from outer loop */
 579             velecsum        += velec;
 580
 581             fscal            = felec;
 582
 583             /* Calculate temporary vectorial force */
 584             tx               = fscal*dx31;
 585             ty               = fscal*dy31;
 586             tz               = fscal*dz31;
 587
 588             /* Update vectorial force */
 589             fix3            += tx;
 590             fiy3            += ty;
 591             fiz3            += tz;
 592             f[j_coord_offset+DIM*1+XX] -= tx;
 593             f[j_coord_offset+DIM*1+YY] -= ty;
 594             f[j_coord_offset+DIM*1+ZZ] -= tz;
 595
 596             /**************************
 597              * CALCULATE INTERACTIONS *
 598              **************************/
 599
 600             r32              = rsq32*rinv32;
 601
 602             /* Calculate table index by multiplying r with table scale and truncate to integer */
 603             rt               = r32*vftabscale;
 604             vfitab           = rt;
 605             vfeps            = rt-vfitab;
 606             vfitab           = 1*4*vfitab;
 607
 608             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 609             Y                = vftab[vfitab];
 610             F                = vftab[vfitab+1];
 611             Geps             = vfeps*vftab[vfitab+2];
 612             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 613             Fp               = F+Geps+Heps2;
 614             VV               = Y+vfeps*Fp;
 615             velec            = qq32*VV;
 616             FF               = Fp+Geps+2.0*Heps2;
 617             felec            = -qq32*FF*vftabscale*rinv32;
 618
 619             /* Update potential sums from outer loop */
 620             velecsum        += velec;
 621
 622             fscal            = felec;
 623
 624             /* Calculate temporary vectorial force */
 625             tx               = fscal*dx32;
 626             ty               = fscal*dy32;
 627             tz               = fscal*dz32;
 628
 629             /* Update vectorial force */
 630             fix3            += tx;
 631             fiy3            += ty;
 632             fiz3            += tz;
 633             f[j_coord_offset+DIM*2+XX] -= tx;
 634             f[j_coord_offset+DIM*2+YY] -= ty;
 635             f[j_coord_offset+DIM*2+ZZ] -= tz;
 636
 637             /**************************
 638              * CALCULATE INTERACTIONS *
 639              **************************/
 640
 641             r33              = rsq33*rinv33;
 642
 643             /* Calculate table index by multiplying r with table scale and truncate to integer */
 644             rt               = r33*vftabscale;
 645             vfitab           = rt;
 646             vfeps            = rt-vfitab;
 647             vfitab           = 1*4*vfitab;
 648
 649             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 650             Y                = vftab[vfitab];
 651             F                = vftab[vfitab+1];
 652             Geps             = vfeps*vftab[vfitab+2];
 653             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 654             Fp               = F+Geps+Heps2;
 655             VV               = Y+vfeps*Fp;
 656             velec            = qq33*VV;
 657             FF               = Fp+Geps+2.0*Heps2;
 658             felec            = -qq33*FF*vftabscale*rinv33;
 659
 660             /* Update potential sums from outer loop */
 661             velecsum        += velec;
 662
 663             fscal            = felec;
 664
 665             /* Calculate temporary vectorial force */
 666             tx               = fscal*dx33;
 667             ty               = fscal*dy33;
 668             tz               = fscal*dz33;
 669
 670             /* Update vectorial force */
 671             fix3            += tx;
 672             fiy3            += ty;
 673             fiz3            += tz;
 674             f[j_coord_offset+DIM*3+XX] -= tx;
 675             f[j_coord_offset+DIM*3+YY] -= ty;
 676             f[j_coord_offset+DIM*3+ZZ] -= tz;
 677
 678             /* Inner loop uses 401 flops */
 679         }
 680         /* End of innermost loop */
 681
 682         tx = ty = tz = 0;
 683         f[i_coord_offset+DIM*0+XX] += fix0;
 684         f[i_coord_offset+DIM*0+YY] += fiy0;
 685         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 686         tx                         += fix0;
 687         ty                         += fiy0;
 688         tz                         += fiz0;
 689         f[i_coord_offset+DIM*1+XX] += fix1;
 690         f[i_coord_offset+DIM*1+YY] += fiy1;
 691         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 692         tx                         += fix1;
 693         ty                         += fiy1;
 694         tz                         += fiz1;
 695         f[i_coord_offset+DIM*2+XX] += fix2;
 696         f[i_coord_offset+DIM*2+YY] += fiy2;
 697         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 698         tx                         += fix2;
 699         ty                         += fiy2;
 700         tz                         += fiz2;
 701         f[i_coord_offset+DIM*3+XX] += fix3;
 702         f[i_coord_offset+DIM*3+YY] += fiy3;
 703         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 704         tx                         += fix3;
 705         ty                         += fiy3;
 706         tz                         += fiz3;
 707         fshift[i_shift_offset+XX]  += tx;
 708         fshift[i_shift_offset+YY]  += ty;
 709         fshift[i_shift_offset+ZZ]  += tz;
 710
 711         ggid                        = gid[iidx];
 712         /* Update potential energies */
 713         kernel_data->energygrp_elec[ggid] += velecsum;
 714         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 715
 716         /* Increment number of inner iterations */
 717         inneriter                  += j_index_end - j_index_start;
 718
 719         /* Outer loop uses 41 flops */
 720     }
 721
 722     /* Increment number of outer iterations */
 723     outeriter        += nri;
 724
 725     /* Update outer/inner flops */
 726
 727     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*401);
 728 }
 729 /*
 730  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_c
 731  * Electrostatics interaction: CubicSplineTable
 732  * VdW interaction:            LennardJones
 733  * Geometry:                   Water4-Water4
 734  * Calculate force/pot:        Force
 735  */
 736 void
 737 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_c
 738                     (t_nblist                    * gmx_restrict       nlist,
 739                      rvec                        * gmx_restrict          xx,
 740                      rvec                        * gmx_restrict          ff,
 741                      t_forcerec                  * gmx_restrict          fr,
 742                      t_mdatoms                   * gmx_restrict     mdatoms,
 743                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 744                      t_nrnb                      * gmx_restrict        nrnb)
 745 {
 746     int              i_shift_offset,i_coord_offset,j_coord_offset;
 747     int              j_index_start,j_index_end;
 748     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 749     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 750     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 751     real             *shiftvec,*fshift,*x,*f;
 752     int              vdwioffset0;
 753     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 754     int              vdwioffset1;
 755     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 756     int              vdwioffset2;
 757     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 758     int              vdwioffset3;
 759     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 760     int              vdwjidx0;
 761     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 762     int              vdwjidx1;
 763     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 764     int              vdwjidx2;
 765     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 766     int              vdwjidx3;
 767     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 768     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 769     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 770     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 771     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 772     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 773     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 774     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 775     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 776     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 777     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 778     real             velec,felec,velecsum,facel,crf,krf,krf2;
 779     real             *charge;
 780     int              nvdwtype;
 781     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 782     int              *vdwtype;
 783     real             *vdwparam;
 784     int              vfitab;
 785     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 786     real             *vftab;
 787
 788     x                = xx[0];
 789     f                = ff[0];
 790
 791     nri              = nlist->nri;
 792     iinr             = nlist->iinr;
 793     jindex           = nlist->jindex;
 794     jjnr             = nlist->jjnr;
 795     shiftidx         = nlist->shift;
 796     gid              = nlist->gid;
 797     shiftvec         = fr->shift_vec[0];
 798     fshift           = fr->fshift[0];
 799     facel            = fr->epsfac;
 800     charge           = mdatoms->chargeA;
 801     nvdwtype         = fr->ntype;
 802     vdwparam         = fr->nbfp;
 803     vdwtype          = mdatoms->typeA;
 804
 805     vftab            = kernel_data->table_elec->data;
 806     vftabscale       = kernel_data->table_elec->scale;
 807
 808     /* Setup water-specific parameters */
 809     inr              = nlist->iinr[0];
 810     iq1              = facel*charge[inr+1];
 811     iq2              = facel*charge[inr+2];
 812     iq3              = facel*charge[inr+3];
 813     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 814
 815     jq1              = charge[inr+1];
 816     jq2              = charge[inr+2];
 817     jq3              = charge[inr+3];
 818     vdwjidx0         = 2*vdwtype[inr+0];
 819     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 820     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 821     qq11             = iq1*jq1;
 822     qq12             = iq1*jq2;
 823     qq13             = iq1*jq3;
 824     qq21             = iq2*jq1;
 825     qq22             = iq2*jq2;
 826     qq23             = iq2*jq3;
 827     qq31             = iq3*jq1;
 828     qq32             = iq3*jq2;
 829     qq33             = iq3*jq3;
 830
 831     outeriter        = 0;
 832     inneriter        = 0;
 833
 834     /* Start outer loop over neighborlists */
 835     for(iidx=0; iidx<nri; iidx++)
 836     {
 837         /* Load shift vector for this list */
 838         i_shift_offset   = DIM*shiftidx[iidx];
 839         shX              = shiftvec[i_shift_offset+XX];
 840         shY              = shiftvec[i_shift_offset+YY];
 841         shZ              = shiftvec[i_shift_offset+ZZ];
 842
 843         /* Load limits for loop over neighbors */
 844         j_index_start    = jindex[iidx];
 845         j_index_end      = jindex[iidx+1];
 846
 847         /* Get outer coordinate index */
 848         inr              = iinr[iidx];
 849         i_coord_offset   = DIM*inr;
 850
 851         /* Load i particle coords and add shift vector */
 852         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 853         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 854         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 855         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 856         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 857         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 858         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 859         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 860         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 861         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 862         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 863         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 864
 865         fix0             = 0.0;
 866         fiy0             = 0.0;
 867         fiz0             = 0.0;
 868         fix1             = 0.0;
 869         fiy1             = 0.0;
 870         fiz1             = 0.0;
 871         fix2             = 0.0;
 872         fiy2             = 0.0;
 873         fiz2             = 0.0;
 874         fix3             = 0.0;
 875         fiy3             = 0.0;
 876         fiz3             = 0.0;
 877
 878         /* Start inner kernel loop */
 879         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 880         {
 881             /* Get j neighbor index, and coordinate index */
 882             jnr              = jjnr[jidx];
 883             j_coord_offset   = DIM*jnr;
 884
 885             /* load j atom coordinates */
 886             jx0              = x[j_coord_offset+DIM*0+XX];
 887             jy0              = x[j_coord_offset+DIM*0+YY];
 888             jz0              = x[j_coord_offset+DIM*0+ZZ];
 889             jx1              = x[j_coord_offset+DIM*1+XX];
 890             jy1              = x[j_coord_offset+DIM*1+YY];
 891             jz1              = x[j_coord_offset+DIM*1+ZZ];
 892             jx2              = x[j_coord_offset+DIM*2+XX];
 893             jy2              = x[j_coord_offset+DIM*2+YY];
 894             jz2              = x[j_coord_offset+DIM*2+ZZ];
 895             jx3              = x[j_coord_offset+DIM*3+XX];
 896             jy3              = x[j_coord_offset+DIM*3+YY];
 897             jz3              = x[j_coord_offset+DIM*3+ZZ];
 898
 899             /* Calculate displacement vector */
 900             dx00             = ix0 - jx0;
 901             dy00             = iy0 - jy0;
 902             dz00             = iz0 - jz0;
 903             dx11             = ix1 - jx1;
 904             dy11             = iy1 - jy1;
 905             dz11             = iz1 - jz1;
 906             dx12             = ix1 - jx2;
 907             dy12             = iy1 - jy2;
 908             dz12             = iz1 - jz2;
 909             dx13             = ix1 - jx3;
 910             dy13             = iy1 - jy3;
 911             dz13             = iz1 - jz3;
 912             dx21             = ix2 - jx1;
 913             dy21             = iy2 - jy1;
 914             dz21             = iz2 - jz1;
 915             dx22             = ix2 - jx2;
 916             dy22             = iy2 - jy2;
 917             dz22             = iz2 - jz2;
 918             dx23             = ix2 - jx3;
 919             dy23             = iy2 - jy3;
 920             dz23             = iz2 - jz3;
 921             dx31             = ix3 - jx1;
 922             dy31             = iy3 - jy1;
 923             dz31             = iz3 - jz1;
 924             dx32             = ix3 - jx2;
 925             dy32             = iy3 - jy2;
 926             dz32             = iz3 - jz2;
 927             dx33             = ix3 - jx3;
 928             dy33             = iy3 - jy3;
 929             dz33             = iz3 - jz3;
 930
 931             /* Calculate squared distance and things based on it */
 932             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 933             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 934             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 935             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 936             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 937             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 938             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 939             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 940             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 941             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 942
 943             rinv11           = gmx_invsqrt(rsq11);
 944             rinv12           = gmx_invsqrt(rsq12);
 945             rinv13           = gmx_invsqrt(rsq13);
 946             rinv21           = gmx_invsqrt(rsq21);
 947             rinv22           = gmx_invsqrt(rsq22);
 948             rinv23           = gmx_invsqrt(rsq23);
 949             rinv31           = gmx_invsqrt(rsq31);
 950             rinv32           = gmx_invsqrt(rsq32);
 951             rinv33           = gmx_invsqrt(rsq33);
 952
 953             rinvsq00         = 1.0/rsq00;
 954
 955             /**************************
 956              * CALCULATE INTERACTIONS *
 957              **************************/
 958
 959             /* LENNARD-JONES DISPERSION/REPULSION */
 960
 961             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 962             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 963
 964             fscal            = fvdw;
 965
 966             /* Calculate temporary vectorial force */
 967             tx               = fscal*dx00;
 968             ty               = fscal*dy00;
 969             tz               = fscal*dz00;
 970
 971             /* Update vectorial force */
 972             fix0            += tx;
 973             fiy0            += ty;
 974             fiz0            += tz;
 975             f[j_coord_offset+DIM*0+XX] -= tx;
 976             f[j_coord_offset+DIM*0+YY] -= ty;
 977             f[j_coord_offset+DIM*0+ZZ] -= tz;
 978
 979             /**************************
 980              * CALCULATE INTERACTIONS *
 981              **************************/
 982
 983             r11              = rsq11*rinv11;
 984
 985             /* Calculate table index by multiplying r with table scale and truncate to integer */
 986             rt               = r11*vftabscale;
 987             vfitab           = rt;
 988             vfeps            = rt-vfitab;
 989             vfitab           = 1*4*vfitab;
 990
 991             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 992             F                = vftab[vfitab+1];
 993             Geps             = vfeps*vftab[vfitab+2];
 994             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 995             Fp               = F+Geps+Heps2;
 996             FF               = Fp+Geps+2.0*Heps2;
 997             felec            = -qq11*FF*vftabscale*rinv11;
 998
 999             fscal            = felec;
1000
1001             /* Calculate temporary vectorial force */
1002             tx               = fscal*dx11;
1003             ty               = fscal*dy11;
1004             tz               = fscal*dz11;
1005
1006             /* Update vectorial force */
1007             fix1            += tx;
1008             fiy1            += ty;
1009             fiz1            += tz;
1010             f[j_coord_offset+DIM*1+XX] -= tx;
1011             f[j_coord_offset+DIM*1+YY] -= ty;
1012             f[j_coord_offset+DIM*1+ZZ] -= tz;
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             r12              = rsq12*rinv12;
1019
1020             /* Calculate table index by multiplying r with table scale and truncate to integer */
1021             rt               = r12*vftabscale;
1022             vfitab           = rt;
1023             vfeps            = rt-vfitab;
1024             vfitab           = 1*4*vfitab;
1025
1026             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1027             F                = vftab[vfitab+1];
1028             Geps             = vfeps*vftab[vfitab+2];
1029             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1030             Fp               = F+Geps+Heps2;
1031             FF               = Fp+Geps+2.0*Heps2;
1032             felec            = -qq12*FF*vftabscale*rinv12;
1033
1034             fscal            = felec;
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = fscal*dx12;
1038             ty               = fscal*dy12;
1039             tz               = fscal*dz12;
1040
1041             /* Update vectorial force */
1042             fix1            += tx;
1043             fiy1            += ty;
1044             fiz1            += tz;
1045             f[j_coord_offset+DIM*2+XX] -= tx;
1046             f[j_coord_offset+DIM*2+YY] -= ty;
1047             f[j_coord_offset+DIM*2+ZZ] -= tz;
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             r13              = rsq13*rinv13;
1054
1055             /* Calculate table index by multiplying r with table scale and truncate to integer */
1056             rt               = r13*vftabscale;
1057             vfitab           = rt;
1058             vfeps            = rt-vfitab;
1059             vfitab           = 1*4*vfitab;
1060
1061             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1062             F                = vftab[vfitab+1];
1063             Geps             = vfeps*vftab[vfitab+2];
1064             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1065             Fp               = F+Geps+Heps2;
1066             FF               = Fp+Geps+2.0*Heps2;
1067             felec            = -qq13*FF*vftabscale*rinv13;
1068
1069             fscal            = felec;
1070
1071             /* Calculate temporary vectorial force */
1072             tx               = fscal*dx13;
1073             ty               = fscal*dy13;
1074             tz               = fscal*dz13;
1075
1076             /* Update vectorial force */
1077             fix1            += tx;
1078             fiy1            += ty;
1079             fiz1            += tz;
1080             f[j_coord_offset+DIM*3+XX] -= tx;
1081             f[j_coord_offset+DIM*3+YY] -= ty;
1082             f[j_coord_offset+DIM*3+ZZ] -= tz;
1083
1084             /**************************
1085              * CALCULATE INTERACTIONS *
1086              **************************/
1087
1088             r21              = rsq21*rinv21;
1089
1090             /* Calculate table index by multiplying r with table scale and truncate to integer */
1091             rt               = r21*vftabscale;
1092             vfitab           = rt;
1093             vfeps            = rt-vfitab;
1094             vfitab           = 1*4*vfitab;
1095
1096             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1097             F                = vftab[vfitab+1];
1098             Geps             = vfeps*vftab[vfitab+2];
1099             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1100             Fp               = F+Geps+Heps2;
1101             FF               = Fp+Geps+2.0*Heps2;
1102             felec            = -qq21*FF*vftabscale*rinv21;
1103
1104             fscal            = felec;
1105
1106             /* Calculate temporary vectorial force */
1107             tx               = fscal*dx21;
1108             ty               = fscal*dy21;
1109             tz               = fscal*dz21;
1110
1111             /* Update vectorial force */
1112             fix2            += tx;
1113             fiy2            += ty;
1114             fiz2            += tz;
1115             f[j_coord_offset+DIM*1+XX] -= tx;
1116             f[j_coord_offset+DIM*1+YY] -= ty;
1117             f[j_coord_offset+DIM*1+ZZ] -= tz;
1118
1119             /**************************
1120              * CALCULATE INTERACTIONS *
1121              **************************/
1122
1123             r22              = rsq22*rinv22;
1124
1125             /* Calculate table index by multiplying r with table scale and truncate to integer */
1126             rt               = r22*vftabscale;
1127             vfitab           = rt;
1128             vfeps            = rt-vfitab;
1129             vfitab           = 1*4*vfitab;
1130
1131             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1132             F                = vftab[vfitab+1];
1133             Geps             = vfeps*vftab[vfitab+2];
1134             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1135             Fp               = F+Geps+Heps2;
1136             FF               = Fp+Geps+2.0*Heps2;
1137             felec            = -qq22*FF*vftabscale*rinv22;
1138
1139             fscal            = felec;
1140
1141             /* Calculate temporary vectorial force */
1142             tx               = fscal*dx22;
1143             ty               = fscal*dy22;
1144             tz               = fscal*dz22;
1145
1146             /* Update vectorial force */
1147             fix2            += tx;
1148             fiy2            += ty;
1149             fiz2            += tz;
1150             f[j_coord_offset+DIM*2+XX] -= tx;
1151             f[j_coord_offset+DIM*2+YY] -= ty;
1152             f[j_coord_offset+DIM*2+ZZ] -= tz;
1153
1154             /**************************
1155              * CALCULATE INTERACTIONS *
1156              **************************/
1157
1158             r23              = rsq23*rinv23;
1159
1160             /* Calculate table index by multiplying r with table scale and truncate to integer */
1161             rt               = r23*vftabscale;
1162             vfitab           = rt;
1163             vfeps            = rt-vfitab;
1164             vfitab           = 1*4*vfitab;
1165
1166             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1167             F                = vftab[vfitab+1];
1168             Geps             = vfeps*vftab[vfitab+2];
1169             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1170             Fp               = F+Geps+Heps2;
1171             FF               = Fp+Geps+2.0*Heps2;
1172             felec            = -qq23*FF*vftabscale*rinv23;
1173
1174             fscal            = felec;
1175
1176             /* Calculate temporary vectorial force */
1177             tx               = fscal*dx23;
1178             ty               = fscal*dy23;
1179             tz               = fscal*dz23;
1180
1181             /* Update vectorial force */
1182             fix2            += tx;
1183             fiy2            += ty;
1184             fiz2            += tz;
1185             f[j_coord_offset+DIM*3+XX] -= tx;
1186             f[j_coord_offset+DIM*3+YY] -= ty;
1187             f[j_coord_offset+DIM*3+ZZ] -= tz;
1188
1189             /**************************
1190              * CALCULATE INTERACTIONS *
1191              **************************/
1192
1193             r31              = rsq31*rinv31;
1194
1195             /* Calculate table index by multiplying r with table scale and truncate to integer */
1196             rt               = r31*vftabscale;
1197             vfitab           = rt;
1198             vfeps            = rt-vfitab;
1199             vfitab           = 1*4*vfitab;
1200
1201             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1202             F                = vftab[vfitab+1];
1203             Geps             = vfeps*vftab[vfitab+2];
1204             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1205             Fp               = F+Geps+Heps2;
1206             FF               = Fp+Geps+2.0*Heps2;
1207             felec            = -qq31*FF*vftabscale*rinv31;
1208
1209             fscal            = felec;
1210
1211             /* Calculate temporary vectorial force */
1212             tx               = fscal*dx31;
1213             ty               = fscal*dy31;
1214             tz               = fscal*dz31;
1215
1216             /* Update vectorial force */
1217             fix3            += tx;
1218             fiy3            += ty;
1219             fiz3            += tz;
1220             f[j_coord_offset+DIM*1+XX] -= tx;
1221             f[j_coord_offset+DIM*1+YY] -= ty;
1222             f[j_coord_offset+DIM*1+ZZ] -= tz;
1223
1224             /**************************
1225              * CALCULATE INTERACTIONS *
1226              **************************/
1227
1228             r32              = rsq32*rinv32;
1229
1230             /* Calculate table index by multiplying r with table scale and truncate to integer */
1231             rt               = r32*vftabscale;
1232             vfitab           = rt;
1233             vfeps            = rt-vfitab;
1234             vfitab           = 1*4*vfitab;
1235
1236             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1237             F                = vftab[vfitab+1];
1238             Geps             = vfeps*vftab[vfitab+2];
1239             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1240             Fp               = F+Geps+Heps2;
1241             FF               = Fp+Geps+2.0*Heps2;
1242             felec            = -qq32*FF*vftabscale*rinv32;
1243
1244             fscal            = felec;
1245
1246             /* Calculate temporary vectorial force */
1247             tx               = fscal*dx32;
1248             ty               = fscal*dy32;
1249             tz               = fscal*dz32;
1250
1251             /* Update vectorial force */
1252             fix3            += tx;
1253             fiy3            += ty;
1254             fiz3            += tz;
1255             f[j_coord_offset+DIM*2+XX] -= tx;
1256             f[j_coord_offset+DIM*2+YY] -= ty;
1257             f[j_coord_offset+DIM*2+ZZ] -= tz;
1258
1259             /**************************
1260              * CALCULATE INTERACTIONS *
1261              **************************/
1262
1263             r33              = rsq33*rinv33;
1264
1265             /* Calculate table index by multiplying r with table scale and truncate to integer */
1266             rt               = r33*vftabscale;
1267             vfitab           = rt;
1268             vfeps            = rt-vfitab;
1269             vfitab           = 1*4*vfitab;
1270
1271             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1272             F                = vftab[vfitab+1];
1273             Geps             = vfeps*vftab[vfitab+2];
1274             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1275             Fp               = F+Geps+Heps2;
1276             FF               = Fp+Geps+2.0*Heps2;
1277             felec            = -qq33*FF*vftabscale*rinv33;
1278
1279             fscal            = felec;
1280
1281             /* Calculate temporary vectorial force */
1282             tx               = fscal*dx33;
1283             ty               = fscal*dy33;
1284             tz               = fscal*dz33;
1285
1286             /* Update vectorial force */
1287             fix3            += tx;
1288             fiy3            += ty;
1289             fiz3            += tz;
1290             f[j_coord_offset+DIM*3+XX] -= tx;
1291             f[j_coord_offset+DIM*3+YY] -= ty;
1292             f[j_coord_offset+DIM*3+ZZ] -= tz;
1293
1294             /* Inner loop uses 360 flops */
1295         }
1296         /* End of innermost loop */
1297
1298         tx = ty = tz = 0;
1299         f[i_coord_offset+DIM*0+XX] += fix0;
1300         f[i_coord_offset+DIM*0+YY] += fiy0;
1301         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1302         tx                         += fix0;
1303         ty                         += fiy0;
1304         tz                         += fiz0;
1305         f[i_coord_offset+DIM*1+XX] += fix1;
1306         f[i_coord_offset+DIM*1+YY] += fiy1;
1307         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1308         tx                         += fix1;
1309         ty                         += fiy1;
1310         tz                         += fiz1;
1311         f[i_coord_offset+DIM*2+XX] += fix2;
1312         f[i_coord_offset+DIM*2+YY] += fiy2;
1313         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1314         tx                         += fix2;
1315         ty                         += fiy2;
1316         tz                         += fiz2;
1317         f[i_coord_offset+DIM*3+XX] += fix3;
1318         f[i_coord_offset+DIM*3+YY] += fiy3;
1319         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1320         tx                         += fix3;
1321         ty                         += fiy3;
1322         tz                         += fiz3;
1323         fshift[i_shift_offset+XX]  += tx;
1324         fshift[i_shift_offset+YY]  += ty;
1325         fshift[i_shift_offset+ZZ]  += tz;
1326
1327         /* Increment number of inner iterations */
1328         inneriter                  += j_index_end - j_index_start;
1329
1330         /* Outer loop uses 39 flops */
1331     }
1332
1333     /* Increment number of outer iterations */
1334     outeriter        += nri;
1335
1336     /* Update outer/inner flops */
1337
1338     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*360);
1339 }