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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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW4W4_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwBham_GeomW4W4_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     int              vfitab;
 103     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 104     real             *vftab;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = fr->epsfac;
 118     charge           = mdatoms->chargeA;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_elec->data;
 124     vftabscale       = kernel_data->table_elec->scale;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq1              = facel*charge[inr+1];
 129     iq2              = facel*charge[inr+2];
 130     iq3              = facel*charge[inr+3];
 131     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 132
 133     jq1              = charge[inr+1];
 134     jq2              = charge[inr+2];
 135     jq3              = charge[inr+3];
 136     vdwjidx0         = 3*vdwtype[inr+0];
 137     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 138     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 139     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 140     qq11             = iq1*jq1;
 141     qq12             = iq1*jq2;
 142     qq13             = iq1*jq3;
 143     qq21             = iq2*jq1;
 144     qq22             = iq2*jq2;
 145     qq23             = iq2*jq3;
 146     qq31             = iq3*jq1;
 147     qq32             = iq3*jq2;
 148     qq33             = iq3*jq3;
 149
 150     outeriter        = 0;
 151     inneriter        = 0;
 152
 153     /* Start outer loop over neighborlists */
 154     for(iidx=0; iidx<nri; iidx++)
 155     {
 156         /* Load shift vector for this list */
 157         i_shift_offset   = DIM*shiftidx[iidx];
 158         shX              = shiftvec[i_shift_offset+XX];
 159         shY              = shiftvec[i_shift_offset+YY];
 160         shZ              = shiftvec[i_shift_offset+ZZ];
 161
 162         /* Load limits for loop over neighbors */
 163         j_index_start    = jindex[iidx];
 164         j_index_end      = jindex[iidx+1];
 165
 166         /* Get outer coordinate index */
 167         inr              = iinr[iidx];
 168         i_coord_offset   = DIM*inr;
 169
 170         /* Load i particle coords and add shift vector */
 171         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 172         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 173         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 174         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 175         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 176         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 177         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 178         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 179         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 180         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 181         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 182         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 183
 184         fix0             = 0.0;
 185         fiy0             = 0.0;
 186         fiz0             = 0.0;
 187         fix1             = 0.0;
 188         fiy1             = 0.0;
 189         fiz1             = 0.0;
 190         fix2             = 0.0;
 191         fiy2             = 0.0;
 192         fiz2             = 0.0;
 193         fix3             = 0.0;
 194         fiy3             = 0.0;
 195         fiz3             = 0.0;
 196
 197         /* Reset potential sums */
 198         velecsum         = 0.0;
 199         vvdwsum          = 0.0;
 200
 201         /* Start inner kernel loop */
 202         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 203         {
 204             /* Get j neighbor index, and coordinate index */
 205             jnr              = jjnr[jidx];
 206             j_coord_offset   = DIM*jnr;
 207
 208             /* load j atom coordinates */
 209             jx0              = x[j_coord_offset+DIM*0+XX];
 210             jy0              = x[j_coord_offset+DIM*0+YY];
 211             jz0              = x[j_coord_offset+DIM*0+ZZ];
 212             jx1              = x[j_coord_offset+DIM*1+XX];
 213             jy1              = x[j_coord_offset+DIM*1+YY];
 214             jz1              = x[j_coord_offset+DIM*1+ZZ];
 215             jx2              = x[j_coord_offset+DIM*2+XX];
 216             jy2              = x[j_coord_offset+DIM*2+YY];
 217             jz2              = x[j_coord_offset+DIM*2+ZZ];
 218             jx3              = x[j_coord_offset+DIM*3+XX];
 219             jy3              = x[j_coord_offset+DIM*3+YY];
 220             jz3              = x[j_coord_offset+DIM*3+ZZ];
 221
 222             /* Calculate displacement vector */
 223             dx00             = ix0 - jx0;
 224             dy00             = iy0 - jy0;
 225             dz00             = iz0 - jz0;
 226             dx11             = ix1 - jx1;
 227             dy11             = iy1 - jy1;
 228             dz11             = iz1 - jz1;
 229             dx12             = ix1 - jx2;
 230             dy12             = iy1 - jy2;
 231             dz12             = iz1 - jz2;
 232             dx13             = ix1 - jx3;
 233             dy13             = iy1 - jy3;
 234             dz13             = iz1 - jz3;
 235             dx21             = ix2 - jx1;
 236             dy21             = iy2 - jy1;
 237             dz21             = iz2 - jz1;
 238             dx22             = ix2 - jx2;
 239             dy22             = iy2 - jy2;
 240             dz22             = iz2 - jz2;
 241             dx23             = ix2 - jx3;
 242             dy23             = iy2 - jy3;
 243             dz23             = iz2 - jz3;
 244             dx31             = ix3 - jx1;
 245             dy31             = iy3 - jy1;
 246             dz31             = iz3 - jz1;
 247             dx32             = ix3 - jx2;
 248             dy32             = iy3 - jy2;
 249             dz32             = iz3 - jz2;
 250             dx33             = ix3 - jx3;
 251             dy33             = iy3 - jy3;
 252             dz33             = iz3 - jz3;
 253
 254             /* Calculate squared distance and things based on it */
 255             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 256             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 257             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 258             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 259             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 260             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 261             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 262             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 263             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 264             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 265
 266             rinv00           = gmx_invsqrt(rsq00);
 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         = rinv00*rinv00;
 278
 279             /**************************
 280              * CALCULATE INTERACTIONS *
 281              **************************/
 282
 283             r00              = rsq00*rinv00;
 284
 285             /* BUCKINGHAM DISPERSION/REPULSION */
 286             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 287             vvdw6            = c6_00*rinvsix;
 288             br               = cexp2_00*r00;
 289             vvdwexp          = cexp1_00*exp(-br);
 290             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 291             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 292
 293             /* Update potential sums from outer loop */
 294             vvdwsum         += vvdw;
 295
 296             fscal            = fvdw;
 297
 298             /* Calculate temporary vectorial force */
 299             tx               = fscal*dx00;
 300             ty               = fscal*dy00;
 301             tz               = fscal*dz00;
 302
 303             /* Update vectorial force */
 304             fix0            += tx;
 305             fiy0            += ty;
 306             fiz0            += tz;
 307             f[j_coord_offset+DIM*0+XX] -= tx;
 308             f[j_coord_offset+DIM*0+YY] -= ty;
 309             f[j_coord_offset+DIM*0+ZZ] -= tz;
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             r11              = rsq11*rinv11;
 316
 317             /* Calculate table index by multiplying r with table scale and truncate to integer */
 318             rt               = r11*vftabscale;
 319             vfitab           = rt;
 320             vfeps            = rt-vfitab;
 321             vfitab           = 1*4*vfitab;
 322
 323             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 324             Y                = vftab[vfitab];
 325             F                = vftab[vfitab+1];
 326             Geps             = vfeps*vftab[vfitab+2];
 327             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 328             Fp               = F+Geps+Heps2;
 329             VV               = Y+vfeps*Fp;
 330             velec            = qq11*VV;
 331             FF               = Fp+Geps+2.0*Heps2;
 332             felec            = -qq11*FF*vftabscale*rinv11;
 333
 334             /* Update potential sums from outer loop */
 335             velecsum        += velec;
 336
 337             fscal            = felec;
 338
 339             /* Calculate temporary vectorial force */
 340             tx               = fscal*dx11;
 341             ty               = fscal*dy11;
 342             tz               = fscal*dz11;
 343
 344             /* Update vectorial force */
 345             fix1            += tx;
 346             fiy1            += ty;
 347             fiz1            += tz;
 348             f[j_coord_offset+DIM*1+XX] -= tx;
 349             f[j_coord_offset+DIM*1+YY] -= ty;
 350             f[j_coord_offset+DIM*1+ZZ] -= tz;
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             r12              = rsq12*rinv12;
 357
 358             /* Calculate table index by multiplying r with table scale and truncate to integer */
 359             rt               = r12*vftabscale;
 360             vfitab           = rt;
 361             vfeps            = rt-vfitab;
 362             vfitab           = 1*4*vfitab;
 363
 364             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 365             Y                = vftab[vfitab];
 366             F                = vftab[vfitab+1];
 367             Geps             = vfeps*vftab[vfitab+2];
 368             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 369             Fp               = F+Geps+Heps2;
 370             VV               = Y+vfeps*Fp;
 371             velec            = qq12*VV;
 372             FF               = Fp+Geps+2.0*Heps2;
 373             felec            = -qq12*FF*vftabscale*rinv12;
 374
 375             /* Update potential sums from outer loop */
 376             velecsum        += velec;
 377
 378             fscal            = felec;
 379
 380             /* Calculate temporary vectorial force */
 381             tx               = fscal*dx12;
 382             ty               = fscal*dy12;
 383             tz               = fscal*dz12;
 384
 385             /* Update vectorial force */
 386             fix1            += tx;
 387             fiy1            += ty;
 388             fiz1            += tz;
 389             f[j_coord_offset+DIM*2+XX] -= tx;
 390             f[j_coord_offset+DIM*2+YY] -= ty;
 391             f[j_coord_offset+DIM*2+ZZ] -= tz;
 392
 393             /**************************
 394              * CALCULATE INTERACTIONS *
 395              **************************/
 396
 397             r13              = rsq13*rinv13;
 398
 399             /* Calculate table index by multiplying r with table scale and truncate to integer */
 400             rt               = r13*vftabscale;
 401             vfitab           = rt;
 402             vfeps            = rt-vfitab;
 403             vfitab           = 1*4*vfitab;
 404
 405             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 406             Y                = vftab[vfitab];
 407             F                = vftab[vfitab+1];
 408             Geps             = vfeps*vftab[vfitab+2];
 409             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 410             Fp               = F+Geps+Heps2;
 411             VV               = Y+vfeps*Fp;
 412             velec            = qq13*VV;
 413             FF               = Fp+Geps+2.0*Heps2;
 414             felec            = -qq13*FF*vftabscale*rinv13;
 415
 416             /* Update potential sums from outer loop */
 417             velecsum        += velec;
 418
 419             fscal            = felec;
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = fscal*dx13;
 423             ty               = fscal*dy13;
 424             tz               = fscal*dz13;
 425
 426             /* Update vectorial force */
 427             fix1            += tx;
 428             fiy1            += ty;
 429             fiz1            += tz;
 430             f[j_coord_offset+DIM*3+XX] -= tx;
 431             f[j_coord_offset+DIM*3+YY] -= ty;
 432             f[j_coord_offset+DIM*3+ZZ] -= tz;
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             r21              = rsq21*rinv21;
 439
 440             /* Calculate table index by multiplying r with table scale and truncate to integer */
 441             rt               = r21*vftabscale;
 442             vfitab           = rt;
 443             vfeps            = rt-vfitab;
 444             vfitab           = 1*4*vfitab;
 445
 446             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 447             Y                = vftab[vfitab];
 448             F                = vftab[vfitab+1];
 449             Geps             = vfeps*vftab[vfitab+2];
 450             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 451             Fp               = F+Geps+Heps2;
 452             VV               = Y+vfeps*Fp;
 453             velec            = qq21*VV;
 454             FF               = Fp+Geps+2.0*Heps2;
 455             felec            = -qq21*FF*vftabscale*rinv21;
 456
 457             /* Update potential sums from outer loop */
 458             velecsum        += velec;
 459
 460             fscal            = felec;
 461
 462             /* Calculate temporary vectorial force */
 463             tx               = fscal*dx21;
 464             ty               = fscal*dy21;
 465             tz               = fscal*dz21;
 466
 467             /* Update vectorial force */
 468             fix2            += tx;
 469             fiy2            += ty;
 470             fiz2            += tz;
 471             f[j_coord_offset+DIM*1+XX] -= tx;
 472             f[j_coord_offset+DIM*1+YY] -= ty;
 473             f[j_coord_offset+DIM*1+ZZ] -= tz;
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             r22              = rsq22*rinv22;
 480
 481             /* Calculate table index by multiplying r with table scale and truncate to integer */
 482             rt               = r22*vftabscale;
 483             vfitab           = rt;
 484             vfeps            = rt-vfitab;
 485             vfitab           = 1*4*vfitab;
 486
 487             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 488             Y                = vftab[vfitab];
 489             F                = vftab[vfitab+1];
 490             Geps             = vfeps*vftab[vfitab+2];
 491             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 492             Fp               = F+Geps+Heps2;
 493             VV               = Y+vfeps*Fp;
 494             velec            = qq22*VV;
 495             FF               = Fp+Geps+2.0*Heps2;
 496             felec            = -qq22*FF*vftabscale*rinv22;
 497
 498             /* Update potential sums from outer loop */
 499             velecsum        += velec;
 500
 501             fscal            = felec;
 502
 503             /* Calculate temporary vectorial force */
 504             tx               = fscal*dx22;
 505             ty               = fscal*dy22;
 506             tz               = fscal*dz22;
 507
 508             /* Update vectorial force */
 509             fix2            += tx;
 510             fiy2            += ty;
 511             fiz2            += tz;
 512             f[j_coord_offset+DIM*2+XX] -= tx;
 513             f[j_coord_offset+DIM*2+YY] -= ty;
 514             f[j_coord_offset+DIM*2+ZZ] -= tz;
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             r23              = rsq23*rinv23;
 521
 522             /* Calculate table index by multiplying r with table scale and truncate to integer */
 523             rt               = r23*vftabscale;
 524             vfitab           = rt;
 525             vfeps            = rt-vfitab;
 526             vfitab           = 1*4*vfitab;
 527
 528             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 529             Y                = vftab[vfitab];
 530             F                = vftab[vfitab+1];
 531             Geps             = vfeps*vftab[vfitab+2];
 532             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 533             Fp               = F+Geps+Heps2;
 534             VV               = Y+vfeps*Fp;
 535             velec            = qq23*VV;
 536             FF               = Fp+Geps+2.0*Heps2;
 537             felec            = -qq23*FF*vftabscale*rinv23;
 538
 539             /* Update potential sums from outer loop */
 540             velecsum        += velec;
 541
 542             fscal            = felec;
 543
 544             /* Calculate temporary vectorial force */
 545             tx               = fscal*dx23;
 546             ty               = fscal*dy23;
 547             tz               = fscal*dz23;
 548
 549             /* Update vectorial force */
 550             fix2            += tx;
 551             fiy2            += ty;
 552             fiz2            += tz;
 553             f[j_coord_offset+DIM*3+XX] -= tx;
 554             f[j_coord_offset+DIM*3+YY] -= ty;
 555             f[j_coord_offset+DIM*3+ZZ] -= tz;
 556
 557             /**************************
 558              * CALCULATE INTERACTIONS *
 559              **************************/
 560
 561             r31              = rsq31*rinv31;
 562
 563             /* Calculate table index by multiplying r with table scale and truncate to integer */
 564             rt               = r31*vftabscale;
 565             vfitab           = rt;
 566             vfeps            = rt-vfitab;
 567             vfitab           = 1*4*vfitab;
 568
 569             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 570             Y                = vftab[vfitab];
 571             F                = vftab[vfitab+1];
 572             Geps             = vfeps*vftab[vfitab+2];
 573             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 574             Fp               = F+Geps+Heps2;
 575             VV               = Y+vfeps*Fp;
 576             velec            = qq31*VV;
 577             FF               = Fp+Geps+2.0*Heps2;
 578             felec            = -qq31*FF*vftabscale*rinv31;
 579
 580             /* Update potential sums from outer loop */
 581             velecsum        += velec;
 582
 583             fscal            = felec;
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = fscal*dx31;
 587             ty               = fscal*dy31;
 588             tz               = fscal*dz31;
 589
 590             /* Update vectorial force */
 591             fix3            += tx;
 592             fiy3            += ty;
 593             fiz3            += tz;
 594             f[j_coord_offset+DIM*1+XX] -= tx;
 595             f[j_coord_offset+DIM*1+YY] -= ty;
 596             f[j_coord_offset+DIM*1+ZZ] -= tz;
 597
 598             /**************************
 599              * CALCULATE INTERACTIONS *
 600              **************************/
 601
 602             r32              = rsq32*rinv32;
 603
 604             /* Calculate table index by multiplying r with table scale and truncate to integer */
 605             rt               = r32*vftabscale;
 606             vfitab           = rt;
 607             vfeps            = rt-vfitab;
 608             vfitab           = 1*4*vfitab;
 609
 610             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 611             Y                = vftab[vfitab];
 612             F                = vftab[vfitab+1];
 613             Geps             = vfeps*vftab[vfitab+2];
 614             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 615             Fp               = F+Geps+Heps2;
 616             VV               = Y+vfeps*Fp;
 617             velec            = qq32*VV;
 618             FF               = Fp+Geps+2.0*Heps2;
 619             felec            = -qq32*FF*vftabscale*rinv32;
 620
 621             /* Update potential sums from outer loop */
 622             velecsum        += velec;
 623
 624             fscal            = felec;
 625
 626             /* Calculate temporary vectorial force */
 627             tx               = fscal*dx32;
 628             ty               = fscal*dy32;
 629             tz               = fscal*dz32;
 630
 631             /* Update vectorial force */
 632             fix3            += tx;
 633             fiy3            += ty;
 634             fiz3            += tz;
 635             f[j_coord_offset+DIM*2+XX] -= tx;
 636             f[j_coord_offset+DIM*2+YY] -= ty;
 637             f[j_coord_offset+DIM*2+ZZ] -= tz;
 638
 639             /**************************
 640              * CALCULATE INTERACTIONS *
 641              **************************/
 642
 643             r33              = rsq33*rinv33;
 644
 645             /* Calculate table index by multiplying r with table scale and truncate to integer */
 646             rt               = r33*vftabscale;
 647             vfitab           = rt;
 648             vfeps            = rt-vfitab;
 649             vfitab           = 1*4*vfitab;
 650
 651             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 652             Y                = vftab[vfitab];
 653             F                = vftab[vfitab+1];
 654             Geps             = vfeps*vftab[vfitab+2];
 655             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 656             Fp               = F+Geps+Heps2;
 657             VV               = Y+vfeps*Fp;
 658             velec            = qq33*VV;
 659             FF               = Fp+Geps+2.0*Heps2;
 660             felec            = -qq33*FF*vftabscale*rinv33;
 661
 662             /* Update potential sums from outer loop */
 663             velecsum        += velec;
 664
 665             fscal            = felec;
 666
 667             /* Calculate temporary vectorial force */
 668             tx               = fscal*dx33;
 669             ty               = fscal*dy33;
 670             tz               = fscal*dz33;
 671
 672             /* Update vectorial force */
 673             fix3            += tx;
 674             fiy3            += ty;
 675             fiz3            += tz;
 676             f[j_coord_offset+DIM*3+XX] -= tx;
 677             f[j_coord_offset+DIM*3+YY] -= ty;
 678             f[j_coord_offset+DIM*3+ZZ] -= tz;
 679
 680             /* Inner loop uses 430 flops */
 681         }
 682         /* End of innermost loop */
 683
 684         tx = ty = tz = 0;
 685         f[i_coord_offset+DIM*0+XX] += fix0;
 686         f[i_coord_offset+DIM*0+YY] += fiy0;
 687         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 688         tx                         += fix0;
 689         ty                         += fiy0;
 690         tz                         += fiz0;
 691         f[i_coord_offset+DIM*1+XX] += fix1;
 692         f[i_coord_offset+DIM*1+YY] += fiy1;
 693         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 694         tx                         += fix1;
 695         ty                         += fiy1;
 696         tz                         += fiz1;
 697         f[i_coord_offset+DIM*2+XX] += fix2;
 698         f[i_coord_offset+DIM*2+YY] += fiy2;
 699         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 700         tx                         += fix2;
 701         ty                         += fiy2;
 702         tz                         += fiz2;
 703         f[i_coord_offset+DIM*3+XX] += fix3;
 704         f[i_coord_offset+DIM*3+YY] += fiy3;
 705         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 706         tx                         += fix3;
 707         ty                         += fiy3;
 708         tz                         += fiz3;
 709         fshift[i_shift_offset+XX]  += tx;
 710         fshift[i_shift_offset+YY]  += ty;
 711         fshift[i_shift_offset+ZZ]  += tz;
 712
 713         ggid                        = gid[iidx];
 714         /* Update potential energies */
 715         kernel_data->energygrp_elec[ggid] += velecsum;
 716         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 717
 718         /* Increment number of inner iterations */
 719         inneriter                  += j_index_end - j_index_start;
 720
 721         /* Outer loop uses 41 flops */
 722     }
 723
 724     /* Increment number of outer iterations */
 725     outeriter        += nri;
 726
 727     /* Update outer/inner flops */
 728
 729     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*430);
 730 }
 731 /*
 732  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW4W4_F_c
 733  * Electrostatics interaction: CubicSplineTable
 734  * VdW interaction:            Buckingham
 735  * Geometry:                   Water4-Water4
 736  * Calculate force/pot:        Force
 737  */
 738 void
 739 nb_kernel_ElecCSTab_VdwBham_GeomW4W4_F_c
 740                     (t_nblist                    * gmx_restrict       nlist,
 741                      rvec                        * gmx_restrict          xx,
 742                      rvec                        * gmx_restrict          ff,
 743                      t_forcerec                  * gmx_restrict          fr,
 744                      t_mdatoms                   * gmx_restrict     mdatoms,
 745                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 746                      t_nrnb                      * gmx_restrict        nrnb)
 747 {
 748     int              i_shift_offset,i_coord_offset,j_coord_offset;
 749     int              j_index_start,j_index_end;
 750     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 751     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 752     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 753     real             *shiftvec,*fshift,*x,*f;
 754     int              vdwioffset0;
 755     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 756     int              vdwioffset1;
 757     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 758     int              vdwioffset2;
 759     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 760     int              vdwioffset3;
 761     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 762     int              vdwjidx0;
 763     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 764     int              vdwjidx1;
 765     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 766     int              vdwjidx2;
 767     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 768     int              vdwjidx3;
 769     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 770     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 771     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 772     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 773     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 774     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 775     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 776     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 777     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 778     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 779     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 780     real             velec,felec,velecsum,facel,crf,krf,krf2;
 781     real             *charge;
 782     int              nvdwtype;
 783     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 784     int              *vdwtype;
 785     real             *vdwparam;
 786     int              vfitab;
 787     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 788     real             *vftab;
 789
 790     x                = xx[0];
 791     f                = ff[0];
 792
 793     nri              = nlist->nri;
 794     iinr             = nlist->iinr;
 795     jindex           = nlist->jindex;
 796     jjnr             = nlist->jjnr;
 797     shiftidx         = nlist->shift;
 798     gid              = nlist->gid;
 799     shiftvec         = fr->shift_vec[0];
 800     fshift           = fr->fshift[0];
 801     facel            = fr->epsfac;
 802     charge           = mdatoms->chargeA;
 803     nvdwtype         = fr->ntype;
 804     vdwparam         = fr->nbfp;
 805     vdwtype          = mdatoms->typeA;
 806
 807     vftab            = kernel_data->table_elec->data;
 808     vftabscale       = kernel_data->table_elec->scale;
 809
 810     /* Setup water-specific parameters */
 811     inr              = nlist->iinr[0];
 812     iq1              = facel*charge[inr+1];
 813     iq2              = facel*charge[inr+2];
 814     iq3              = facel*charge[inr+3];
 815     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 816
 817     jq1              = charge[inr+1];
 818     jq2              = charge[inr+2];
 819     jq3              = charge[inr+3];
 820     vdwjidx0         = 3*vdwtype[inr+0];
 821     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 822     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 823     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 824     qq11             = iq1*jq1;
 825     qq12             = iq1*jq2;
 826     qq13             = iq1*jq3;
 827     qq21             = iq2*jq1;
 828     qq22             = iq2*jq2;
 829     qq23             = iq2*jq3;
 830     qq31             = iq3*jq1;
 831     qq32             = iq3*jq2;
 832     qq33             = iq3*jq3;
 833
 834     outeriter        = 0;
 835     inneriter        = 0;
 836
 837     /* Start outer loop over neighborlists */
 838     for(iidx=0; iidx<nri; iidx++)
 839     {
 840         /* Load shift vector for this list */
 841         i_shift_offset   = DIM*shiftidx[iidx];
 842         shX              = shiftvec[i_shift_offset+XX];
 843         shY              = shiftvec[i_shift_offset+YY];
 844         shZ              = shiftvec[i_shift_offset+ZZ];
 845
 846         /* Load limits for loop over neighbors */
 847         j_index_start    = jindex[iidx];
 848         j_index_end      = jindex[iidx+1];
 849
 850         /* Get outer coordinate index */
 851         inr              = iinr[iidx];
 852         i_coord_offset   = DIM*inr;
 853
 854         /* Load i particle coords and add shift vector */
 855         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 856         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 857         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 858         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 859         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 860         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 861         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 862         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 863         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 864         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 865         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 866         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 867
 868         fix0             = 0.0;
 869         fiy0             = 0.0;
 870         fiz0             = 0.0;
 871         fix1             = 0.0;
 872         fiy1             = 0.0;
 873         fiz1             = 0.0;
 874         fix2             = 0.0;
 875         fiy2             = 0.0;
 876         fiz2             = 0.0;
 877         fix3             = 0.0;
 878         fiy3             = 0.0;
 879         fiz3             = 0.0;
 880
 881         /* Start inner kernel loop */
 882         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 883         {
 884             /* Get j neighbor index, and coordinate index */
 885             jnr              = jjnr[jidx];
 886             j_coord_offset   = DIM*jnr;
 887
 888             /* load j atom coordinates */
 889             jx0              = x[j_coord_offset+DIM*0+XX];
 890             jy0              = x[j_coord_offset+DIM*0+YY];
 891             jz0              = x[j_coord_offset+DIM*0+ZZ];
 892             jx1              = x[j_coord_offset+DIM*1+XX];
 893             jy1              = x[j_coord_offset+DIM*1+YY];
 894             jz1              = x[j_coord_offset+DIM*1+ZZ];
 895             jx2              = x[j_coord_offset+DIM*2+XX];
 896             jy2              = x[j_coord_offset+DIM*2+YY];
 897             jz2              = x[j_coord_offset+DIM*2+ZZ];
 898             jx3              = x[j_coord_offset+DIM*3+XX];
 899             jy3              = x[j_coord_offset+DIM*3+YY];
 900             jz3              = x[j_coord_offset+DIM*3+ZZ];
 901
 902             /* Calculate displacement vector */
 903             dx00             = ix0 - jx0;
 904             dy00             = iy0 - jy0;
 905             dz00             = iz0 - jz0;
 906             dx11             = ix1 - jx1;
 907             dy11             = iy1 - jy1;
 908             dz11             = iz1 - jz1;
 909             dx12             = ix1 - jx2;
 910             dy12             = iy1 - jy2;
 911             dz12             = iz1 - jz2;
 912             dx13             = ix1 - jx3;
 913             dy13             = iy1 - jy3;
 914             dz13             = iz1 - jz3;
 915             dx21             = ix2 - jx1;
 916             dy21             = iy2 - jy1;
 917             dz21             = iz2 - jz1;
 918             dx22             = ix2 - jx2;
 919             dy22             = iy2 - jy2;
 920             dz22             = iz2 - jz2;
 921             dx23             = ix2 - jx3;
 922             dy23             = iy2 - jy3;
 923             dz23             = iz2 - jz3;
 924             dx31             = ix3 - jx1;
 925             dy31             = iy3 - jy1;
 926             dz31             = iz3 - jz1;
 927             dx32             = ix3 - jx2;
 928             dy32             = iy3 - jy2;
 929             dz32             = iz3 - jz2;
 930             dx33             = ix3 - jx3;
 931             dy33             = iy3 - jy3;
 932             dz33             = iz3 - jz3;
 933
 934             /* Calculate squared distance and things based on it */
 935             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 936             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 937             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 938             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 939             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 940             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 941             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 942             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 943             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 944             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 945
 946             rinv00           = gmx_invsqrt(rsq00);
 947             rinv11           = gmx_invsqrt(rsq11);
 948             rinv12           = gmx_invsqrt(rsq12);
 949             rinv13           = gmx_invsqrt(rsq13);
 950             rinv21           = gmx_invsqrt(rsq21);
 951             rinv22           = gmx_invsqrt(rsq22);
 952             rinv23           = gmx_invsqrt(rsq23);
 953             rinv31           = gmx_invsqrt(rsq31);
 954             rinv32           = gmx_invsqrt(rsq32);
 955             rinv33           = gmx_invsqrt(rsq33);
 956
 957             rinvsq00         = rinv00*rinv00;
 958
 959             /**************************
 960              * CALCULATE INTERACTIONS *
 961              **************************/
 962
 963             r00              = rsq00*rinv00;
 964
 965             /* BUCKINGHAM DISPERSION/REPULSION */
 966             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 967             vvdw6            = c6_00*rinvsix;
 968             br               = cexp2_00*r00;
 969             vvdwexp          = cexp1_00*exp(-br);
 970             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 971
 972             fscal            = fvdw;
 973
 974             /* Calculate temporary vectorial force */
 975             tx               = fscal*dx00;
 976             ty               = fscal*dy00;
 977             tz               = fscal*dz00;
 978
 979             /* Update vectorial force */
 980             fix0            += tx;
 981             fiy0            += ty;
 982             fiz0            += tz;
 983             f[j_coord_offset+DIM*0+XX] -= tx;
 984             f[j_coord_offset+DIM*0+YY] -= ty;
 985             f[j_coord_offset+DIM*0+ZZ] -= tz;
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             r11              = rsq11*rinv11;
 992
 993             /* Calculate table index by multiplying r with table scale and truncate to integer */
 994             rt               = r11*vftabscale;
 995             vfitab           = rt;
 996             vfeps            = rt-vfitab;
 997             vfitab           = 1*4*vfitab;
 998
 999             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1000             F                = vftab[vfitab+1];
1001             Geps             = vfeps*vftab[vfitab+2];
1002             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1003             Fp               = F+Geps+Heps2;
1004             FF               = Fp+Geps+2.0*Heps2;
1005             felec            = -qq11*FF*vftabscale*rinv11;
1006
1007             fscal            = felec;
1008
1009             /* Calculate temporary vectorial force */
1010             tx               = fscal*dx11;
1011             ty               = fscal*dy11;
1012             tz               = fscal*dz11;
1013
1014             /* Update vectorial force */
1015             fix1            += tx;
1016             fiy1            += ty;
1017             fiz1            += tz;
1018             f[j_coord_offset+DIM*1+XX] -= tx;
1019             f[j_coord_offset+DIM*1+YY] -= ty;
1020             f[j_coord_offset+DIM*1+ZZ] -= tz;
1021
1022             /**************************
1023              * CALCULATE INTERACTIONS *
1024              **************************/
1025
1026             r12              = rsq12*rinv12;
1027
1028             /* Calculate table index by multiplying r with table scale and truncate to integer */
1029             rt               = r12*vftabscale;
1030             vfitab           = rt;
1031             vfeps            = rt-vfitab;
1032             vfitab           = 1*4*vfitab;
1033
1034             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1035             F                = vftab[vfitab+1];
1036             Geps             = vfeps*vftab[vfitab+2];
1037             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1038             Fp               = F+Geps+Heps2;
1039             FF               = Fp+Geps+2.0*Heps2;
1040             felec            = -qq12*FF*vftabscale*rinv12;
1041
1042             fscal            = felec;
1043
1044             /* Calculate temporary vectorial force */
1045             tx               = fscal*dx12;
1046             ty               = fscal*dy12;
1047             tz               = fscal*dz12;
1048
1049             /* Update vectorial force */
1050             fix1            += tx;
1051             fiy1            += ty;
1052             fiz1            += tz;
1053             f[j_coord_offset+DIM*2+XX] -= tx;
1054             f[j_coord_offset+DIM*2+YY] -= ty;
1055             f[j_coord_offset+DIM*2+ZZ] -= tz;
1056
1057             /**************************
1058              * CALCULATE INTERACTIONS *
1059              **************************/
1060
1061             r13              = rsq13*rinv13;
1062
1063             /* Calculate table index by multiplying r with table scale and truncate to integer */
1064             rt               = r13*vftabscale;
1065             vfitab           = rt;
1066             vfeps            = rt-vfitab;
1067             vfitab           = 1*4*vfitab;
1068
1069             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1070             F                = vftab[vfitab+1];
1071             Geps             = vfeps*vftab[vfitab+2];
1072             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1073             Fp               = F+Geps+Heps2;
1074             FF               = Fp+Geps+2.0*Heps2;
1075             felec            = -qq13*FF*vftabscale*rinv13;
1076
1077             fscal            = felec;
1078
1079             /* Calculate temporary vectorial force */
1080             tx               = fscal*dx13;
1081             ty               = fscal*dy13;
1082             tz               = fscal*dz13;
1083
1084             /* Update vectorial force */
1085             fix1            += tx;
1086             fiy1            += ty;
1087             fiz1            += tz;
1088             f[j_coord_offset+DIM*3+XX] -= tx;
1089             f[j_coord_offset+DIM*3+YY] -= ty;
1090             f[j_coord_offset+DIM*3+ZZ] -= tz;
1091
1092             /**************************
1093              * CALCULATE INTERACTIONS *
1094              **************************/
1095
1096             r21              = rsq21*rinv21;
1097
1098             /* Calculate table index by multiplying r with table scale and truncate to integer */
1099             rt               = r21*vftabscale;
1100             vfitab           = rt;
1101             vfeps            = rt-vfitab;
1102             vfitab           = 1*4*vfitab;
1103
1104             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1105             F                = vftab[vfitab+1];
1106             Geps             = vfeps*vftab[vfitab+2];
1107             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1108             Fp               = F+Geps+Heps2;
1109             FF               = Fp+Geps+2.0*Heps2;
1110             felec            = -qq21*FF*vftabscale*rinv21;
1111
1112             fscal            = felec;
1113
1114             /* Calculate temporary vectorial force */
1115             tx               = fscal*dx21;
1116             ty               = fscal*dy21;
1117             tz               = fscal*dz21;
1118
1119             /* Update vectorial force */
1120             fix2            += tx;
1121             fiy2            += ty;
1122             fiz2            += tz;
1123             f[j_coord_offset+DIM*1+XX] -= tx;
1124             f[j_coord_offset+DIM*1+YY] -= ty;
1125             f[j_coord_offset+DIM*1+ZZ] -= tz;
1126
1127             /**************************
1128              * CALCULATE INTERACTIONS *
1129              **************************/
1130
1131             r22              = rsq22*rinv22;
1132
1133             /* Calculate table index by multiplying r with table scale and truncate to integer */
1134             rt               = r22*vftabscale;
1135             vfitab           = rt;
1136             vfeps            = rt-vfitab;
1137             vfitab           = 1*4*vfitab;
1138
1139             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1140             F                = vftab[vfitab+1];
1141             Geps             = vfeps*vftab[vfitab+2];
1142             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1143             Fp               = F+Geps+Heps2;
1144             FF               = Fp+Geps+2.0*Heps2;
1145             felec            = -qq22*FF*vftabscale*rinv22;
1146
1147             fscal            = felec;
1148
1149             /* Calculate temporary vectorial force */
1150             tx               = fscal*dx22;
1151             ty               = fscal*dy22;
1152             tz               = fscal*dz22;
1153
1154             /* Update vectorial force */
1155             fix2            += tx;
1156             fiy2            += ty;
1157             fiz2            += tz;
1158             f[j_coord_offset+DIM*2+XX] -= tx;
1159             f[j_coord_offset+DIM*2+YY] -= ty;
1160             f[j_coord_offset+DIM*2+ZZ] -= tz;
1161
1162             /**************************
1163              * CALCULATE INTERACTIONS *
1164              **************************/
1165
1166             r23              = rsq23*rinv23;
1167
1168             /* Calculate table index by multiplying r with table scale and truncate to integer */
1169             rt               = r23*vftabscale;
1170             vfitab           = rt;
1171             vfeps            = rt-vfitab;
1172             vfitab           = 1*4*vfitab;
1173
1174             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1175             F                = vftab[vfitab+1];
1176             Geps             = vfeps*vftab[vfitab+2];
1177             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1178             Fp               = F+Geps+Heps2;
1179             FF               = Fp+Geps+2.0*Heps2;
1180             felec            = -qq23*FF*vftabscale*rinv23;
1181
1182             fscal            = felec;
1183
1184             /* Calculate temporary vectorial force */
1185             tx               = fscal*dx23;
1186             ty               = fscal*dy23;
1187             tz               = fscal*dz23;
1188
1189             /* Update vectorial force */
1190             fix2            += tx;
1191             fiy2            += ty;
1192             fiz2            += tz;
1193             f[j_coord_offset+DIM*3+XX] -= tx;
1194             f[j_coord_offset+DIM*3+YY] -= ty;
1195             f[j_coord_offset+DIM*3+ZZ] -= tz;
1196
1197             /**************************
1198              * CALCULATE INTERACTIONS *
1199              **************************/
1200
1201             r31              = rsq31*rinv31;
1202
1203             /* Calculate table index by multiplying r with table scale and truncate to integer */
1204             rt               = r31*vftabscale;
1205             vfitab           = rt;
1206             vfeps            = rt-vfitab;
1207             vfitab           = 1*4*vfitab;
1208
1209             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1210             F                = vftab[vfitab+1];
1211             Geps             = vfeps*vftab[vfitab+2];
1212             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1213             Fp               = F+Geps+Heps2;
1214             FF               = Fp+Geps+2.0*Heps2;
1215             felec            = -qq31*FF*vftabscale*rinv31;
1216
1217             fscal            = felec;
1218
1219             /* Calculate temporary vectorial force */
1220             tx               = fscal*dx31;
1221             ty               = fscal*dy31;
1222             tz               = fscal*dz31;
1223
1224             /* Update vectorial force */
1225             fix3            += tx;
1226             fiy3            += ty;
1227             fiz3            += tz;
1228             f[j_coord_offset+DIM*1+XX] -= tx;
1229             f[j_coord_offset+DIM*1+YY] -= ty;
1230             f[j_coord_offset+DIM*1+ZZ] -= tz;
1231
1232             /**************************
1233              * CALCULATE INTERACTIONS *
1234              **************************/
1235
1236             r32              = rsq32*rinv32;
1237
1238             /* Calculate table index by multiplying r with table scale and truncate to integer */
1239             rt               = r32*vftabscale;
1240             vfitab           = rt;
1241             vfeps            = rt-vfitab;
1242             vfitab           = 1*4*vfitab;
1243
1244             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1245             F                = vftab[vfitab+1];
1246             Geps             = vfeps*vftab[vfitab+2];
1247             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1248             Fp               = F+Geps+Heps2;
1249             FF               = Fp+Geps+2.0*Heps2;
1250             felec            = -qq32*FF*vftabscale*rinv32;
1251
1252             fscal            = felec;
1253
1254             /* Calculate temporary vectorial force */
1255             tx               = fscal*dx32;
1256             ty               = fscal*dy32;
1257             tz               = fscal*dz32;
1258
1259             /* Update vectorial force */
1260             fix3            += tx;
1261             fiy3            += ty;
1262             fiz3            += tz;
1263             f[j_coord_offset+DIM*2+XX] -= tx;
1264             f[j_coord_offset+DIM*2+YY] -= ty;
1265             f[j_coord_offset+DIM*2+ZZ] -= tz;
1266
1267             /**************************
1268              * CALCULATE INTERACTIONS *
1269              **************************/
1270
1271             r33              = rsq33*rinv33;
1272
1273             /* Calculate table index by multiplying r with table scale and truncate to integer */
1274             rt               = r33*vftabscale;
1275             vfitab           = rt;
1276             vfeps            = rt-vfitab;
1277             vfitab           = 1*4*vfitab;
1278
1279             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1280             F                = vftab[vfitab+1];
1281             Geps             = vfeps*vftab[vfitab+2];
1282             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1283             Fp               = F+Geps+Heps2;
1284             FF               = Fp+Geps+2.0*Heps2;
1285             felec            = -qq33*FF*vftabscale*rinv33;
1286
1287             fscal            = felec;
1288
1289             /* Calculate temporary vectorial force */
1290             tx               = fscal*dx33;
1291             ty               = fscal*dy33;
1292             tz               = fscal*dz33;
1293
1294             /* Update vectorial force */
1295             fix3            += tx;
1296             fiy3            += ty;
1297             fiz3            += tz;
1298             f[j_coord_offset+DIM*3+XX] -= tx;
1299             f[j_coord_offset+DIM*3+YY] -= ty;
1300             f[j_coord_offset+DIM*3+ZZ] -= tz;
1301
1302             /* Inner loop uses 391 flops */
1303         }
1304         /* End of innermost loop */
1305
1306         tx = ty = tz = 0;
1307         f[i_coord_offset+DIM*0+XX] += fix0;
1308         f[i_coord_offset+DIM*0+YY] += fiy0;
1309         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1310         tx                         += fix0;
1311         ty                         += fiy0;
1312         tz                         += fiz0;
1313         f[i_coord_offset+DIM*1+XX] += fix1;
1314         f[i_coord_offset+DIM*1+YY] += fiy1;
1315         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1316         tx                         += fix1;
1317         ty                         += fiy1;
1318         tz                         += fiz1;
1319         f[i_coord_offset+DIM*2+XX] += fix2;
1320         f[i_coord_offset+DIM*2+YY] += fiy2;
1321         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1322         tx                         += fix2;
1323         ty                         += fiy2;
1324         tz                         += fiz2;
1325         f[i_coord_offset+DIM*3+XX] += fix3;
1326         f[i_coord_offset+DIM*3+YY] += fiy3;
1327         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1328         tx                         += fix3;
1329         ty                         += fiy3;
1330         tz                         += fiz3;
1331         fshift[i_shift_offset+XX]  += tx;
1332         fshift[i_shift_offset+YY]  += ty;
1333         fshift[i_shift_offset+ZZ]  += tz;
1334
1335         /* Increment number of inner iterations */
1336         inneriter                  += j_index_end - j_index_start;
1337
1338         /* Outer loop uses 39 flops */
1339     }
1340
1341     /* Increment number of outer iterations */
1342     outeriter        += nri;
1343
1344     /* Update outer/inner flops */
1345
1346     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*391);
1347 }