src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_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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  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_VdwBham_GeomW4W4_VF_c
  51  * Electrostatics interaction: CubicSplineTable
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCSTab_VdwBham_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      = 3*nvdwtype*vdwtype[inr+0];
 134
 135     jq1              = charge[inr+1];
 136     jq2              = charge[inr+2];
 137     jq3              = charge[inr+3];
 138     vdwjidx0         = 3*vdwtype[inr+0];
 139     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 140     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 141     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 142     qq11             = iq1*jq1;
 143     qq12             = iq1*jq2;
 144     qq13             = iq1*jq3;
 145     qq21             = iq2*jq1;
 146     qq22             = iq2*jq2;
 147     qq23             = iq2*jq3;
 148     qq31             = iq3*jq1;
 149     qq32             = iq3*jq2;
 150     qq33             = iq3*jq3;
 151
 152     outeriter        = 0;
 153     inneriter        = 0;
 154
 155     /* Start outer loop over neighborlists */
 156     for(iidx=0; iidx<nri; iidx++)
 157     {
 158         /* Load shift vector for this list */
 159         i_shift_offset   = DIM*shiftidx[iidx];
 160         shX              = shiftvec[i_shift_offset+XX];
 161         shY              = shiftvec[i_shift_offset+YY];
 162         shZ              = shiftvec[i_shift_offset+ZZ];
 163
 164         /* Load limits for loop over neighbors */
 165         j_index_start    = jindex[iidx];
 166         j_index_end      = jindex[iidx+1];
 167
 168         /* Get outer coordinate index */
 169         inr              = iinr[iidx];
 170         i_coord_offset   = DIM*inr;
 171
 172         /* Load i particle coords and add shift vector */
 173         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 174         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 175         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 176         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 177         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 178         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 179         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 180         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 181         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 182         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 183         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 184         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 185
 186         fix0             = 0.0;
 187         fiy0             = 0.0;
 188         fiz0             = 0.0;
 189         fix1             = 0.0;
 190         fiy1             = 0.0;
 191         fiz1             = 0.0;
 192         fix2             = 0.0;
 193         fiy2             = 0.0;
 194         fiz2             = 0.0;
 195         fix3             = 0.0;
 196         fiy3             = 0.0;
 197         fiz3             = 0.0;
 198
 199         /* Reset potential sums */
 200         velecsum         = 0.0;
 201         vvdwsum          = 0.0;
 202
 203         /* Start inner kernel loop */
 204         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 205         {
 206             /* Get j neighbor index, and coordinate index */
 207             jnr              = jjnr[jidx];
 208             j_coord_offset   = DIM*jnr;
 209
 210             /* load j atom coordinates */
 211             jx0              = x[j_coord_offset+DIM*0+XX];
 212             jy0              = x[j_coord_offset+DIM*0+YY];
 213             jz0              = x[j_coord_offset+DIM*0+ZZ];
 214             jx1              = x[j_coord_offset+DIM*1+XX];
 215             jy1              = x[j_coord_offset+DIM*1+YY];
 216             jz1              = x[j_coord_offset+DIM*1+ZZ];
 217             jx2              = x[j_coord_offset+DIM*2+XX];
 218             jy2              = x[j_coord_offset+DIM*2+YY];
 219             jz2              = x[j_coord_offset+DIM*2+ZZ];
 220             jx3              = x[j_coord_offset+DIM*3+XX];
 221             jy3              = x[j_coord_offset+DIM*3+YY];
 222             jz3              = x[j_coord_offset+DIM*3+ZZ];
 223
 224             /* Calculate displacement vector */
 225             dx00             = ix0 - jx0;
 226             dy00             = iy0 - jy0;
 227             dz00             = iz0 - jz0;
 228             dx11             = ix1 - jx1;
 229             dy11             = iy1 - jy1;
 230             dz11             = iz1 - jz1;
 231             dx12             = ix1 - jx2;
 232             dy12             = iy1 - jy2;
 233             dz12             = iz1 - jz2;
 234             dx13             = ix1 - jx3;
 235             dy13             = iy1 - jy3;
 236             dz13             = iz1 - jz3;
 237             dx21             = ix2 - jx1;
 238             dy21             = iy2 - jy1;
 239             dz21             = iz2 - jz1;
 240             dx22             = ix2 - jx2;
 241             dy22             = iy2 - jy2;
 242             dz22             = iz2 - jz2;
 243             dx23             = ix2 - jx3;
 244             dy23             = iy2 - jy3;
 245             dz23             = iz2 - jz3;
 246             dx31             = ix3 - jx1;
 247             dy31             = iy3 - jy1;
 248             dz31             = iz3 - jz1;
 249             dx32             = ix3 - jx2;
 250             dy32             = iy3 - jy2;
 251             dz32             = iz3 - jz2;
 252             dx33             = ix3 - jx3;
 253             dy33             = iy3 - jy3;
 254             dz33             = iz3 - jz3;
 255
 256             /* Calculate squared distance and things based on it */
 257             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 258             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 259             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 260             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 261             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 262             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 263             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 264             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 265             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 266             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 267
 268             rinv00           = gmx_invsqrt(rsq00);
 269             rinv11           = gmx_invsqrt(rsq11);
 270             rinv12           = gmx_invsqrt(rsq12);
 271             rinv13           = gmx_invsqrt(rsq13);
 272             rinv21           = gmx_invsqrt(rsq21);
 273             rinv22           = gmx_invsqrt(rsq22);
 274             rinv23           = gmx_invsqrt(rsq23);
 275             rinv31           = gmx_invsqrt(rsq31);
 276             rinv32           = gmx_invsqrt(rsq32);
 277             rinv33           = gmx_invsqrt(rsq33);
 278
 279             rinvsq00         = rinv00*rinv00;
 280
 281             /**************************
 282              * CALCULATE INTERACTIONS *
 283              **************************/
 284
 285             r00              = rsq00*rinv00;
 286
 287             /* BUCKINGHAM DISPERSION/REPULSION */
 288             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 289             vvdw6            = c6_00*rinvsix;
 290             br               = cexp2_00*r00;
 291             vvdwexp          = cexp1_00*exp(-br);
 292             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 293             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 294
 295             /* Update potential sums from outer loop */
 296             vvdwsum         += vvdw;
 297
 298             fscal            = fvdw;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx00;
 302             ty               = fscal*dy00;
 303             tz               = fscal*dz00;
 304
 305             /* Update vectorial force */
 306             fix0            += tx;
 307             fiy0            += ty;
 308             fiz0            += tz;
 309             f[j_coord_offset+DIM*0+XX] -= tx;
 310             f[j_coord_offset+DIM*0+YY] -= ty;
 311             f[j_coord_offset+DIM*0+ZZ] -= tz;
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             r11              = rsq11*rinv11;
 318
 319             /* Calculate table index by multiplying r with table scale and truncate to integer */
 320             rt               = r11*vftabscale;
 321             vfitab           = rt;
 322             vfeps            = rt-vfitab;
 323             vfitab           = 1*4*vfitab;
 324
 325             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 326             Y                = vftab[vfitab];
 327             F                = vftab[vfitab+1];
 328             Geps             = vfeps*vftab[vfitab+2];
 329             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 330             Fp               = F+Geps+Heps2;
 331             VV               = Y+vfeps*Fp;
 332             velec            = qq11*VV;
 333             FF               = Fp+Geps+2.0*Heps2;
 334             felec            = -qq11*FF*vftabscale*rinv11;
 335
 336             /* Update potential sums from outer loop */
 337             velecsum        += velec;
 338
 339             fscal            = felec;
 340
 341             /* Calculate temporary vectorial force */
 342             tx               = fscal*dx11;
 343             ty               = fscal*dy11;
 344             tz               = fscal*dz11;
 345
 346             /* Update vectorial force */
 347             fix1            += tx;
 348             fiy1            += ty;
 349             fiz1            += tz;
 350             f[j_coord_offset+DIM*1+XX] -= tx;
 351             f[j_coord_offset+DIM*1+YY] -= ty;
 352             f[j_coord_offset+DIM*1+ZZ] -= tz;
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             r12              = rsq12*rinv12;
 359
 360             /* Calculate table index by multiplying r with table scale and truncate to integer */
 361             rt               = r12*vftabscale;
 362             vfitab           = rt;
 363             vfeps            = rt-vfitab;
 364             vfitab           = 1*4*vfitab;
 365
 366             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 367             Y                = vftab[vfitab];
 368             F                = vftab[vfitab+1];
 369             Geps             = vfeps*vftab[vfitab+2];
 370             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 371             Fp               = F+Geps+Heps2;
 372             VV               = Y+vfeps*Fp;
 373             velec            = qq12*VV;
 374             FF               = Fp+Geps+2.0*Heps2;
 375             felec            = -qq12*FF*vftabscale*rinv12;
 376
 377             /* Update potential sums from outer loop */
 378             velecsum        += velec;
 379
 380             fscal            = felec;
 381
 382             /* Calculate temporary vectorial force */
 383             tx               = fscal*dx12;
 384             ty               = fscal*dy12;
 385             tz               = fscal*dz12;
 386
 387             /* Update vectorial force */
 388             fix1            += tx;
 389             fiy1            += ty;
 390             fiz1            += tz;
 391             f[j_coord_offset+DIM*2+XX] -= tx;
 392             f[j_coord_offset+DIM*2+YY] -= ty;
 393             f[j_coord_offset+DIM*2+ZZ] -= tz;
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             r13              = rsq13*rinv13;
 400
 401             /* Calculate table index by multiplying r with table scale and truncate to integer */
 402             rt               = r13*vftabscale;
 403             vfitab           = rt;
 404             vfeps            = rt-vfitab;
 405             vfitab           = 1*4*vfitab;
 406
 407             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 408             Y                = vftab[vfitab];
 409             F                = vftab[vfitab+1];
 410             Geps             = vfeps*vftab[vfitab+2];
 411             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 412             Fp               = F+Geps+Heps2;
 413             VV               = Y+vfeps*Fp;
 414             velec            = qq13*VV;
 415             FF               = Fp+Geps+2.0*Heps2;
 416             felec            = -qq13*FF*vftabscale*rinv13;
 417
 418             /* Update potential sums from outer loop */
 419             velecsum        += velec;
 420
 421             fscal            = felec;
 422
 423             /* Calculate temporary vectorial force */
 424             tx               = fscal*dx13;
 425             ty               = fscal*dy13;
 426             tz               = fscal*dz13;
 427
 428             /* Update vectorial force */
 429             fix1            += tx;
 430             fiy1            += ty;
 431             fiz1            += tz;
 432             f[j_coord_offset+DIM*3+XX] -= tx;
 433             f[j_coord_offset+DIM*3+YY] -= ty;
 434             f[j_coord_offset+DIM*3+ZZ] -= tz;
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             r21              = rsq21*rinv21;
 441
 442             /* Calculate table index by multiplying r with table scale and truncate to integer */
 443             rt               = r21*vftabscale;
 444             vfitab           = rt;
 445             vfeps            = rt-vfitab;
 446             vfitab           = 1*4*vfitab;
 447
 448             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 449             Y                = vftab[vfitab];
 450             F                = vftab[vfitab+1];
 451             Geps             = vfeps*vftab[vfitab+2];
 452             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 453             Fp               = F+Geps+Heps2;
 454             VV               = Y+vfeps*Fp;
 455             velec            = qq21*VV;
 456             FF               = Fp+Geps+2.0*Heps2;
 457             felec            = -qq21*FF*vftabscale*rinv21;
 458
 459             /* Update potential sums from outer loop */
 460             velecsum        += velec;
 461
 462             fscal            = felec;
 463
 464             /* Calculate temporary vectorial force */
 465             tx               = fscal*dx21;
 466             ty               = fscal*dy21;
 467             tz               = fscal*dz21;
 468
 469             /* Update vectorial force */
 470             fix2            += tx;
 471             fiy2            += ty;
 472             fiz2            += tz;
 473             f[j_coord_offset+DIM*1+XX] -= tx;
 474             f[j_coord_offset+DIM*1+YY] -= ty;
 475             f[j_coord_offset+DIM*1+ZZ] -= tz;
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             r22              = rsq22*rinv22;
 482
 483             /* Calculate table index by multiplying r with table scale and truncate to integer */
 484             rt               = r22*vftabscale;
 485             vfitab           = rt;
 486             vfeps            = rt-vfitab;
 487             vfitab           = 1*4*vfitab;
 488
 489             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 490             Y                = vftab[vfitab];
 491             F                = vftab[vfitab+1];
 492             Geps             = vfeps*vftab[vfitab+2];
 493             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 494             Fp               = F+Geps+Heps2;
 495             VV               = Y+vfeps*Fp;
 496             velec            = qq22*VV;
 497             FF               = Fp+Geps+2.0*Heps2;
 498             felec            = -qq22*FF*vftabscale*rinv22;
 499
 500             /* Update potential sums from outer loop */
 501             velecsum        += velec;
 502
 503             fscal            = felec;
 504
 505             /* Calculate temporary vectorial force */
 506             tx               = fscal*dx22;
 507             ty               = fscal*dy22;
 508             tz               = fscal*dz22;
 509
 510             /* Update vectorial force */
 511             fix2            += tx;
 512             fiy2            += ty;
 513             fiz2            += tz;
 514             f[j_coord_offset+DIM*2+XX] -= tx;
 515             f[j_coord_offset+DIM*2+YY] -= ty;
 516             f[j_coord_offset+DIM*2+ZZ] -= tz;
 517
 518             /**************************
 519              * CALCULATE INTERACTIONS *
 520              **************************/
 521
 522             r23              = rsq23*rinv23;
 523
 524             /* Calculate table index by multiplying r with table scale and truncate to integer */
 525             rt               = r23*vftabscale;
 526             vfitab           = rt;
 527             vfeps            = rt-vfitab;
 528             vfitab           = 1*4*vfitab;
 529
 530             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 531             Y                = vftab[vfitab];
 532             F                = vftab[vfitab+1];
 533             Geps             = vfeps*vftab[vfitab+2];
 534             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 535             Fp               = F+Geps+Heps2;
 536             VV               = Y+vfeps*Fp;
 537             velec            = qq23*VV;
 538             FF               = Fp+Geps+2.0*Heps2;
 539             felec            = -qq23*FF*vftabscale*rinv23;
 540
 541             /* Update potential sums from outer loop */
 542             velecsum        += velec;
 543
 544             fscal            = felec;
 545
 546             /* Calculate temporary vectorial force */
 547             tx               = fscal*dx23;
 548             ty               = fscal*dy23;
 549             tz               = fscal*dz23;
 550
 551             /* Update vectorial force */
 552             fix2            += tx;
 553             fiy2            += ty;
 554             fiz2            += tz;
 555             f[j_coord_offset+DIM*3+XX] -= tx;
 556             f[j_coord_offset+DIM*3+YY] -= ty;
 557             f[j_coord_offset+DIM*3+ZZ] -= tz;
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             r31              = rsq31*rinv31;
 564
 565             /* Calculate table index by multiplying r with table scale and truncate to integer */
 566             rt               = r31*vftabscale;
 567             vfitab           = rt;
 568             vfeps            = rt-vfitab;
 569             vfitab           = 1*4*vfitab;
 570
 571             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 572             Y                = vftab[vfitab];
 573             F                = vftab[vfitab+1];
 574             Geps             = vfeps*vftab[vfitab+2];
 575             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 576             Fp               = F+Geps+Heps2;
 577             VV               = Y+vfeps*Fp;
 578             velec            = qq31*VV;
 579             FF               = Fp+Geps+2.0*Heps2;
 580             felec            = -qq31*FF*vftabscale*rinv31;
 581
 582             /* Update potential sums from outer loop */
 583             velecsum        += velec;
 584
 585             fscal            = felec;
 586
 587             /* Calculate temporary vectorial force */
 588             tx               = fscal*dx31;
 589             ty               = fscal*dy31;
 590             tz               = fscal*dz31;
 591
 592             /* Update vectorial force */
 593             fix3            += tx;
 594             fiy3            += ty;
 595             fiz3            += tz;
 596             f[j_coord_offset+DIM*1+XX] -= tx;
 597             f[j_coord_offset+DIM*1+YY] -= ty;
 598             f[j_coord_offset+DIM*1+ZZ] -= tz;
 599
 600             /**************************
 601              * CALCULATE INTERACTIONS *
 602              **************************/
 603
 604             r32              = rsq32*rinv32;
 605
 606             /* Calculate table index by multiplying r with table scale and truncate to integer */
 607             rt               = r32*vftabscale;
 608             vfitab           = rt;
 609             vfeps            = rt-vfitab;
 610             vfitab           = 1*4*vfitab;
 611
 612             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 613             Y                = vftab[vfitab];
 614             F                = vftab[vfitab+1];
 615             Geps             = vfeps*vftab[vfitab+2];
 616             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 617             Fp               = F+Geps+Heps2;
 618             VV               = Y+vfeps*Fp;
 619             velec            = qq32*VV;
 620             FF               = Fp+Geps+2.0*Heps2;
 621             felec            = -qq32*FF*vftabscale*rinv32;
 622
 623             /* Update potential sums from outer loop */
 624             velecsum        += velec;
 625
 626             fscal            = felec;
 627
 628             /* Calculate temporary vectorial force */
 629             tx               = fscal*dx32;
 630             ty               = fscal*dy32;
 631             tz               = fscal*dz32;
 632
 633             /* Update vectorial force */
 634             fix3            += tx;
 635             fiy3            += ty;
 636             fiz3            += tz;
 637             f[j_coord_offset+DIM*2+XX] -= tx;
 638             f[j_coord_offset+DIM*2+YY] -= ty;
 639             f[j_coord_offset+DIM*2+ZZ] -= tz;
 640
 641             /**************************
 642              * CALCULATE INTERACTIONS *
 643              **************************/
 644
 645             r33              = rsq33*rinv33;
 646
 647             /* Calculate table index by multiplying r with table scale and truncate to integer */
 648             rt               = r33*vftabscale;
 649             vfitab           = rt;
 650             vfeps            = rt-vfitab;
 651             vfitab           = 1*4*vfitab;
 652
 653             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 654             Y                = vftab[vfitab];
 655             F                = vftab[vfitab+1];
 656             Geps             = vfeps*vftab[vfitab+2];
 657             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 658             Fp               = F+Geps+Heps2;
 659             VV               = Y+vfeps*Fp;
 660             velec            = qq33*VV;
 661             FF               = Fp+Geps+2.0*Heps2;
 662             felec            = -qq33*FF*vftabscale*rinv33;
 663
 664             /* Update potential sums from outer loop */
 665             velecsum        += velec;
 666
 667             fscal            = felec;
 668
 669             /* Calculate temporary vectorial force */
 670             tx               = fscal*dx33;
 671             ty               = fscal*dy33;
 672             tz               = fscal*dz33;
 673
 674             /* Update vectorial force */
 675             fix3            += tx;
 676             fiy3            += ty;
 677             fiz3            += tz;
 678             f[j_coord_offset+DIM*3+XX] -= tx;
 679             f[j_coord_offset+DIM*3+YY] -= ty;
 680             f[j_coord_offset+DIM*3+ZZ] -= tz;
 681
 682             /* Inner loop uses 430 flops */
 683         }
 684         /* End of innermost loop */
 685
 686         tx = ty = tz = 0;
 687         f[i_coord_offset+DIM*0+XX] += fix0;
 688         f[i_coord_offset+DIM*0+YY] += fiy0;
 689         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 690         tx                         += fix0;
 691         ty                         += fiy0;
 692         tz                         += fiz0;
 693         f[i_coord_offset+DIM*1+XX] += fix1;
 694         f[i_coord_offset+DIM*1+YY] += fiy1;
 695         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 696         tx                         += fix1;
 697         ty                         += fiy1;
 698         tz                         += fiz1;
 699         f[i_coord_offset+DIM*2+XX] += fix2;
 700         f[i_coord_offset+DIM*2+YY] += fiy2;
 701         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 702         tx                         += fix2;
 703         ty                         += fiy2;
 704         tz                         += fiz2;
 705         f[i_coord_offset+DIM*3+XX] += fix3;
 706         f[i_coord_offset+DIM*3+YY] += fiy3;
 707         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 708         tx                         += fix3;
 709         ty                         += fiy3;
 710         tz                         += fiz3;
 711         fshift[i_shift_offset+XX]  += tx;
 712         fshift[i_shift_offset+YY]  += ty;
 713         fshift[i_shift_offset+ZZ]  += tz;
 714
 715         ggid                        = gid[iidx];
 716         /* Update potential energies */
 717         kernel_data->energygrp_elec[ggid] += velecsum;
 718         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 719
 720         /* Increment number of inner iterations */
 721         inneriter                  += j_index_end - j_index_start;
 722
 723         /* Outer loop uses 41 flops */
 724     }
 725
 726     /* Increment number of outer iterations */
 727     outeriter        += nri;
 728
 729     /* Update outer/inner flops */
 730
 731     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*430);
 732 }
 733 /*
 734  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW4W4_F_c
 735  * Electrostatics interaction: CubicSplineTable
 736  * VdW interaction:            Buckingham
 737  * Geometry:                   Water4-Water4
 738  * Calculate force/pot:        Force
 739  */
 740 void
 741 nb_kernel_ElecCSTab_VdwBham_GeomW4W4_F_c
 742                     (t_nblist                    * gmx_restrict       nlist,
 743                      rvec                        * gmx_restrict          xx,
 744                      rvec                        * gmx_restrict          ff,
 745                      t_forcerec                  * gmx_restrict          fr,
 746                      t_mdatoms                   * gmx_restrict     mdatoms,
 747                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 748                      t_nrnb                      * gmx_restrict        nrnb)
 749 {
 750     int              i_shift_offset,i_coord_offset,j_coord_offset;
 751     int              j_index_start,j_index_end;
 752     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 753     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 754     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 755     real             *shiftvec,*fshift,*x,*f;
 756     int              vdwioffset0;
 757     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 758     int              vdwioffset1;
 759     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 760     int              vdwioffset2;
 761     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 762     int              vdwioffset3;
 763     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 764     int              vdwjidx0;
 765     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 766     int              vdwjidx1;
 767     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 768     int              vdwjidx2;
 769     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 770     int              vdwjidx3;
 771     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 772     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 773     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 774     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 775     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 776     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 777     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 778     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 779     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 780     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 781     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 782     real             velec,felec,velecsum,facel,crf,krf,krf2;
 783     real             *charge;
 784     int              nvdwtype;
 785     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 786     int              *vdwtype;
 787     real             *vdwparam;
 788     int              vfitab;
 789     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 790     real             *vftab;
 791
 792     x                = xx[0];
 793     f                = ff[0];
 794
 795     nri              = nlist->nri;
 796     iinr             = nlist->iinr;
 797     jindex           = nlist->jindex;
 798     jjnr             = nlist->jjnr;
 799     shiftidx         = nlist->shift;
 800     gid              = nlist->gid;
 801     shiftvec         = fr->shift_vec[0];
 802     fshift           = fr->fshift[0];
 803     facel            = fr->epsfac;
 804     charge           = mdatoms->chargeA;
 805     nvdwtype         = fr->ntype;
 806     vdwparam         = fr->nbfp;
 807     vdwtype          = mdatoms->typeA;
 808
 809     vftab            = kernel_data->table_elec->data;
 810     vftabscale       = kernel_data->table_elec->scale;
 811
 812     /* Setup water-specific parameters */
 813     inr              = nlist->iinr[0];
 814     iq1              = facel*charge[inr+1];
 815     iq2              = facel*charge[inr+2];
 816     iq3              = facel*charge[inr+3];
 817     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 818
 819     jq1              = charge[inr+1];
 820     jq2              = charge[inr+2];
 821     jq3              = charge[inr+3];
 822     vdwjidx0         = 3*vdwtype[inr+0];
 823     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 824     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 825     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 826     qq11             = iq1*jq1;
 827     qq12             = iq1*jq2;
 828     qq13             = iq1*jq3;
 829     qq21             = iq2*jq1;
 830     qq22             = iq2*jq2;
 831     qq23             = iq2*jq3;
 832     qq31             = iq3*jq1;
 833     qq32             = iq3*jq2;
 834     qq33             = iq3*jq3;
 835
 836     outeriter        = 0;
 837     inneriter        = 0;
 838
 839     /* Start outer loop over neighborlists */
 840     for(iidx=0; iidx<nri; iidx++)
 841     {
 842         /* Load shift vector for this list */
 843         i_shift_offset   = DIM*shiftidx[iidx];
 844         shX              = shiftvec[i_shift_offset+XX];
 845         shY              = shiftvec[i_shift_offset+YY];
 846         shZ              = shiftvec[i_shift_offset+ZZ];
 847
 848         /* Load limits for loop over neighbors */
 849         j_index_start    = jindex[iidx];
 850         j_index_end      = jindex[iidx+1];
 851
 852         /* Get outer coordinate index */
 853         inr              = iinr[iidx];
 854         i_coord_offset   = DIM*inr;
 855
 856         /* Load i particle coords and add shift vector */
 857         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 858         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 859         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 860         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 861         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 862         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 863         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 864         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 865         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 866         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 867         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 868         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 869
 870         fix0             = 0.0;
 871         fiy0             = 0.0;
 872         fiz0             = 0.0;
 873         fix1             = 0.0;
 874         fiy1             = 0.0;
 875         fiz1             = 0.0;
 876         fix2             = 0.0;
 877         fiy2             = 0.0;
 878         fiz2             = 0.0;
 879         fix3             = 0.0;
 880         fiy3             = 0.0;
 881         fiz3             = 0.0;
 882
 883         /* Start inner kernel loop */
 884         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 885         {
 886             /* Get j neighbor index, and coordinate index */
 887             jnr              = jjnr[jidx];
 888             j_coord_offset   = DIM*jnr;
 889
 890             /* load j atom coordinates */
 891             jx0              = x[j_coord_offset+DIM*0+XX];
 892             jy0              = x[j_coord_offset+DIM*0+YY];
 893             jz0              = x[j_coord_offset+DIM*0+ZZ];
 894             jx1              = x[j_coord_offset+DIM*1+XX];
 895             jy1              = x[j_coord_offset+DIM*1+YY];
 896             jz1              = x[j_coord_offset+DIM*1+ZZ];
 897             jx2              = x[j_coord_offset+DIM*2+XX];
 898             jy2              = x[j_coord_offset+DIM*2+YY];
 899             jz2              = x[j_coord_offset+DIM*2+ZZ];
 900             jx3              = x[j_coord_offset+DIM*3+XX];
 901             jy3              = x[j_coord_offset+DIM*3+YY];
 902             jz3              = x[j_coord_offset+DIM*3+ZZ];
 903
 904             /* Calculate displacement vector */
 905             dx00             = ix0 - jx0;
 906             dy00             = iy0 - jy0;
 907             dz00             = iz0 - jz0;
 908             dx11             = ix1 - jx1;
 909             dy11             = iy1 - jy1;
 910             dz11             = iz1 - jz1;
 911             dx12             = ix1 - jx2;
 912             dy12             = iy1 - jy2;
 913             dz12             = iz1 - jz2;
 914             dx13             = ix1 - jx3;
 915             dy13             = iy1 - jy3;
 916             dz13             = iz1 - jz3;
 917             dx21             = ix2 - jx1;
 918             dy21             = iy2 - jy1;
 919             dz21             = iz2 - jz1;
 920             dx22             = ix2 - jx2;
 921             dy22             = iy2 - jy2;
 922             dz22             = iz2 - jz2;
 923             dx23             = ix2 - jx3;
 924             dy23             = iy2 - jy3;
 925             dz23             = iz2 - jz3;
 926             dx31             = ix3 - jx1;
 927             dy31             = iy3 - jy1;
 928             dz31             = iz3 - jz1;
 929             dx32             = ix3 - jx2;
 930             dy32             = iy3 - jy2;
 931             dz32             = iz3 - jz2;
 932             dx33             = ix3 - jx3;
 933             dy33             = iy3 - jy3;
 934             dz33             = iz3 - jz3;
 935
 936             /* Calculate squared distance and things based on it */
 937             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 938             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 939             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 940             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 941             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 942             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 943             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 944             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 945             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 946             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 947
 948             rinv00           = gmx_invsqrt(rsq00);
 949             rinv11           = gmx_invsqrt(rsq11);
 950             rinv12           = gmx_invsqrt(rsq12);
 951             rinv13           = gmx_invsqrt(rsq13);
 952             rinv21           = gmx_invsqrt(rsq21);
 953             rinv22           = gmx_invsqrt(rsq22);
 954             rinv23           = gmx_invsqrt(rsq23);
 955             rinv31           = gmx_invsqrt(rsq31);
 956             rinv32           = gmx_invsqrt(rsq32);
 957             rinv33           = gmx_invsqrt(rsq33);
 958
 959             rinvsq00         = rinv00*rinv00;
 960
 961             /**************************
 962              * CALCULATE INTERACTIONS *
 963              **************************/
 964
 965             r00              = rsq00*rinv00;
 966
 967             /* BUCKINGHAM DISPERSION/REPULSION */
 968             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 969             vvdw6            = c6_00*rinvsix;
 970             br               = cexp2_00*r00;
 971             vvdwexp          = cexp1_00*exp(-br);
 972             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 973
 974             fscal            = fvdw;
 975
 976             /* Calculate temporary vectorial force */
 977             tx               = fscal*dx00;
 978             ty               = fscal*dy00;
 979             tz               = fscal*dz00;
 980
 981             /* Update vectorial force */
 982             fix0            += tx;
 983             fiy0            += ty;
 984             fiz0            += tz;
 985             f[j_coord_offset+DIM*0+XX] -= tx;
 986             f[j_coord_offset+DIM*0+YY] -= ty;
 987             f[j_coord_offset+DIM*0+ZZ] -= tz;
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             r11              = rsq11*rinv11;
 994
 995             /* Calculate table index by multiplying r with table scale and truncate to integer */
 996             rt               = r11*vftabscale;
 997             vfitab           = rt;
 998             vfeps            = rt-vfitab;
 999             vfitab           = 1*4*vfitab;
1000
1001             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1002             F                = vftab[vfitab+1];
1003             Geps             = vfeps*vftab[vfitab+2];
1004             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1005             Fp               = F+Geps+Heps2;
1006             FF               = Fp+Geps+2.0*Heps2;
1007             felec            = -qq11*FF*vftabscale*rinv11;
1008
1009             fscal            = felec;
1010
1011             /* Calculate temporary vectorial force */
1012             tx               = fscal*dx11;
1013             ty               = fscal*dy11;
1014             tz               = fscal*dz11;
1015
1016             /* Update vectorial force */
1017             fix1            += tx;
1018             fiy1            += ty;
1019             fiz1            += tz;
1020             f[j_coord_offset+DIM*1+XX] -= tx;
1021             f[j_coord_offset+DIM*1+YY] -= ty;
1022             f[j_coord_offset+DIM*1+ZZ] -= tz;
1023
1024             /**************************
1025              * CALCULATE INTERACTIONS *
1026              **************************/
1027
1028             r12              = rsq12*rinv12;
1029
1030             /* Calculate table index by multiplying r with table scale and truncate to integer */
1031             rt               = r12*vftabscale;
1032             vfitab           = rt;
1033             vfeps            = rt-vfitab;
1034             vfitab           = 1*4*vfitab;
1035
1036             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1037             F                = vftab[vfitab+1];
1038             Geps             = vfeps*vftab[vfitab+2];
1039             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1040             Fp               = F+Geps+Heps2;
1041             FF               = Fp+Geps+2.0*Heps2;
1042             felec            = -qq12*FF*vftabscale*rinv12;
1043
1044             fscal            = felec;
1045
1046             /* Calculate temporary vectorial force */
1047             tx               = fscal*dx12;
1048             ty               = fscal*dy12;
1049             tz               = fscal*dz12;
1050
1051             /* Update vectorial force */
1052             fix1            += tx;
1053             fiy1            += ty;
1054             fiz1            += tz;
1055             f[j_coord_offset+DIM*2+XX] -= tx;
1056             f[j_coord_offset+DIM*2+YY] -= ty;
1057             f[j_coord_offset+DIM*2+ZZ] -= tz;
1058
1059             /**************************
1060              * CALCULATE INTERACTIONS *
1061              **************************/
1062
1063             r13              = rsq13*rinv13;
1064
1065             /* Calculate table index by multiplying r with table scale and truncate to integer */
1066             rt               = r13*vftabscale;
1067             vfitab           = rt;
1068             vfeps            = rt-vfitab;
1069             vfitab           = 1*4*vfitab;
1070
1071             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1072             F                = vftab[vfitab+1];
1073             Geps             = vfeps*vftab[vfitab+2];
1074             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1075             Fp               = F+Geps+Heps2;
1076             FF               = Fp+Geps+2.0*Heps2;
1077             felec            = -qq13*FF*vftabscale*rinv13;
1078
1079             fscal            = felec;
1080
1081             /* Calculate temporary vectorial force */
1082             tx               = fscal*dx13;
1083             ty               = fscal*dy13;
1084             tz               = fscal*dz13;
1085
1086             /* Update vectorial force */
1087             fix1            += tx;
1088             fiy1            += ty;
1089             fiz1            += tz;
1090             f[j_coord_offset+DIM*3+XX] -= tx;
1091             f[j_coord_offset+DIM*3+YY] -= ty;
1092             f[j_coord_offset+DIM*3+ZZ] -= tz;
1093
1094             /**************************
1095              * CALCULATE INTERACTIONS *
1096              **************************/
1097
1098             r21              = rsq21*rinv21;
1099
1100             /* Calculate table index by multiplying r with table scale and truncate to integer */
1101             rt               = r21*vftabscale;
1102             vfitab           = rt;
1103             vfeps            = rt-vfitab;
1104             vfitab           = 1*4*vfitab;
1105
1106             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1107             F                = vftab[vfitab+1];
1108             Geps             = vfeps*vftab[vfitab+2];
1109             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1110             Fp               = F+Geps+Heps2;
1111             FF               = Fp+Geps+2.0*Heps2;
1112             felec            = -qq21*FF*vftabscale*rinv21;
1113
1114             fscal            = felec;
1115
1116             /* Calculate temporary vectorial force */
1117             tx               = fscal*dx21;
1118             ty               = fscal*dy21;
1119             tz               = fscal*dz21;
1120
1121             /* Update vectorial force */
1122             fix2            += tx;
1123             fiy2            += ty;
1124             fiz2            += tz;
1125             f[j_coord_offset+DIM*1+XX] -= tx;
1126             f[j_coord_offset+DIM*1+YY] -= ty;
1127             f[j_coord_offset+DIM*1+ZZ] -= tz;
1128
1129             /**************************
1130              * CALCULATE INTERACTIONS *
1131              **************************/
1132
1133             r22              = rsq22*rinv22;
1134
1135             /* Calculate table index by multiplying r with table scale and truncate to integer */
1136             rt               = r22*vftabscale;
1137             vfitab           = rt;
1138             vfeps            = rt-vfitab;
1139             vfitab           = 1*4*vfitab;
1140
1141             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1142             F                = vftab[vfitab+1];
1143             Geps             = vfeps*vftab[vfitab+2];
1144             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1145             Fp               = F+Geps+Heps2;
1146             FF               = Fp+Geps+2.0*Heps2;
1147             felec            = -qq22*FF*vftabscale*rinv22;
1148
1149             fscal            = felec;
1150
1151             /* Calculate temporary vectorial force */
1152             tx               = fscal*dx22;
1153             ty               = fscal*dy22;
1154             tz               = fscal*dz22;
1155
1156             /* Update vectorial force */
1157             fix2            += tx;
1158             fiy2            += ty;
1159             fiz2            += tz;
1160             f[j_coord_offset+DIM*2+XX] -= tx;
1161             f[j_coord_offset+DIM*2+YY] -= ty;
1162             f[j_coord_offset+DIM*2+ZZ] -= tz;
1163
1164             /**************************
1165              * CALCULATE INTERACTIONS *
1166              **************************/
1167
1168             r23              = rsq23*rinv23;
1169
1170             /* Calculate table index by multiplying r with table scale and truncate to integer */
1171             rt               = r23*vftabscale;
1172             vfitab           = rt;
1173             vfeps            = rt-vfitab;
1174             vfitab           = 1*4*vfitab;
1175
1176             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1177             F                = vftab[vfitab+1];
1178             Geps             = vfeps*vftab[vfitab+2];
1179             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1180             Fp               = F+Geps+Heps2;
1181             FF               = Fp+Geps+2.0*Heps2;
1182             felec            = -qq23*FF*vftabscale*rinv23;
1183
1184             fscal            = felec;
1185
1186             /* Calculate temporary vectorial force */
1187             tx               = fscal*dx23;
1188             ty               = fscal*dy23;
1189             tz               = fscal*dz23;
1190
1191             /* Update vectorial force */
1192             fix2            += tx;
1193             fiy2            += ty;
1194             fiz2            += tz;
1195             f[j_coord_offset+DIM*3+XX] -= tx;
1196             f[j_coord_offset+DIM*3+YY] -= ty;
1197             f[j_coord_offset+DIM*3+ZZ] -= tz;
1198
1199             /**************************
1200              * CALCULATE INTERACTIONS *
1201              **************************/
1202
1203             r31              = rsq31*rinv31;
1204
1205             /* Calculate table index by multiplying r with table scale and truncate to integer */
1206             rt               = r31*vftabscale;
1207             vfitab           = rt;
1208             vfeps            = rt-vfitab;
1209             vfitab           = 1*4*vfitab;
1210
1211             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1212             F                = vftab[vfitab+1];
1213             Geps             = vfeps*vftab[vfitab+2];
1214             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1215             Fp               = F+Geps+Heps2;
1216             FF               = Fp+Geps+2.0*Heps2;
1217             felec            = -qq31*FF*vftabscale*rinv31;
1218
1219             fscal            = felec;
1220
1221             /* Calculate temporary vectorial force */
1222             tx               = fscal*dx31;
1223             ty               = fscal*dy31;
1224             tz               = fscal*dz31;
1225
1226             /* Update vectorial force */
1227             fix3            += tx;
1228             fiy3            += ty;
1229             fiz3            += tz;
1230             f[j_coord_offset+DIM*1+XX] -= tx;
1231             f[j_coord_offset+DIM*1+YY] -= ty;
1232             f[j_coord_offset+DIM*1+ZZ] -= tz;
1233
1234             /**************************
1235              * CALCULATE INTERACTIONS *
1236              **************************/
1237
1238             r32              = rsq32*rinv32;
1239
1240             /* Calculate table index by multiplying r with table scale and truncate to integer */
1241             rt               = r32*vftabscale;
1242             vfitab           = rt;
1243             vfeps            = rt-vfitab;
1244             vfitab           = 1*4*vfitab;
1245
1246             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1247             F                = vftab[vfitab+1];
1248             Geps             = vfeps*vftab[vfitab+2];
1249             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1250             Fp               = F+Geps+Heps2;
1251             FF               = Fp+Geps+2.0*Heps2;
1252             felec            = -qq32*FF*vftabscale*rinv32;
1253
1254             fscal            = felec;
1255
1256             /* Calculate temporary vectorial force */
1257             tx               = fscal*dx32;
1258             ty               = fscal*dy32;
1259             tz               = fscal*dz32;
1260
1261             /* Update vectorial force */
1262             fix3            += tx;
1263             fiy3            += ty;
1264             fiz3            += tz;
1265             f[j_coord_offset+DIM*2+XX] -= tx;
1266             f[j_coord_offset+DIM*2+YY] -= ty;
1267             f[j_coord_offset+DIM*2+ZZ] -= tz;
1268
1269             /**************************
1270              * CALCULATE INTERACTIONS *
1271              **************************/
1272
1273             r33              = rsq33*rinv33;
1274
1275             /* Calculate table index by multiplying r with table scale and truncate to integer */
1276             rt               = r33*vftabscale;
1277             vfitab           = rt;
1278             vfeps            = rt-vfitab;
1279             vfitab           = 1*4*vfitab;
1280
1281             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1282             F                = vftab[vfitab+1];
1283             Geps             = vfeps*vftab[vfitab+2];
1284             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1285             Fp               = F+Geps+Heps2;
1286             FF               = Fp+Geps+2.0*Heps2;
1287             felec            = -qq33*FF*vftabscale*rinv33;
1288
1289             fscal            = felec;
1290
1291             /* Calculate temporary vectorial force */
1292             tx               = fscal*dx33;
1293             ty               = fscal*dy33;
1294             tz               = fscal*dz33;
1295
1296             /* Update vectorial force */
1297             fix3            += tx;
1298             fiy3            += ty;
1299             fiz3            += tz;
1300             f[j_coord_offset+DIM*3+XX] -= tx;
1301             f[j_coord_offset+DIM*3+YY] -= ty;
1302             f[j_coord_offset+DIM*3+ZZ] -= tz;
1303
1304             /* Inner loop uses 391 flops */
1305         }
1306         /* End of innermost loop */
1307
1308         tx = ty = tz = 0;
1309         f[i_coord_offset+DIM*0+XX] += fix0;
1310         f[i_coord_offset+DIM*0+YY] += fiy0;
1311         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1312         tx                         += fix0;
1313         ty                         += fiy0;
1314         tz                         += fiz0;
1315         f[i_coord_offset+DIM*1+XX] += fix1;
1316         f[i_coord_offset+DIM*1+YY] += fiy1;
1317         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1318         tx                         += fix1;
1319         ty                         += fiy1;
1320         tz                         += fiz1;
1321         f[i_coord_offset+DIM*2+XX] += fix2;
1322         f[i_coord_offset+DIM*2+YY] += fiy2;
1323         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1324         tx                         += fix2;
1325         ty                         += fiy2;
1326         tz                         += fiz2;
1327         f[i_coord_offset+DIM*3+XX] += fix3;
1328         f[i_coord_offset+DIM*3+YY] += fiy3;
1329         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1330         tx                         += fix3;
1331         ty                         += fiy3;
1332         tz                         += fiz3;
1333         fshift[i_shift_offset+XX]  += tx;
1334         fshift[i_shift_offset+YY]  += ty;
1335         fshift[i_shift_offset+ZZ]  += tz;
1336
1337         /* Increment number of inner iterations */
1338         inneriter                  += j_index_end - j_index_start;
1339
1340         /* Outer loop uses 39 flops */
1341     }
1342
1343     /* Increment number of outer iterations */
1344     outeriter        += nri;
1345
1346     /* Update outer/inner flops */
1347
1348     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*391);
1349 }