src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW4W4_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_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              ewitab;
 105     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 106     real             *ewtab;
 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     sh_ewald         = fr->ic->sh_ewald;
 126     ewtab            = fr->ic->tabq_coul_FDV0;
 127     ewtabscale       = fr->ic->tabq_scale;
 128     ewtabhalfspace   = 0.5/ewtabscale;
 129
 130     /* Setup water-specific parameters */
 131     inr              = nlist->iinr[0];
 132     iq1              = facel*charge[inr+1];
 133     iq2              = facel*charge[inr+2];
 134     iq3              = facel*charge[inr+3];
 135     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 136
 137     jq1              = charge[inr+1];
 138     jq2              = charge[inr+2];
 139     jq3              = charge[inr+3];
 140     vdwjidx0         = 3*vdwtype[inr+0];
 141     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 142     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 143     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 144     qq11             = iq1*jq1;
 145     qq12             = iq1*jq2;
 146     qq13             = iq1*jq3;
 147     qq21             = iq2*jq1;
 148     qq22             = iq2*jq2;
 149     qq23             = iq2*jq3;
 150     qq31             = iq3*jq1;
 151     qq32             = iq3*jq2;
 152     qq33             = iq3*jq3;
 153
 154     outeriter        = 0;
 155     inneriter        = 0;
 156
 157     /* Start outer loop over neighborlists */
 158     for(iidx=0; iidx<nri; iidx++)
 159     {
 160         /* Load shift vector for this list */
 161         i_shift_offset   = DIM*shiftidx[iidx];
 162         shX              = shiftvec[i_shift_offset+XX];
 163         shY              = shiftvec[i_shift_offset+YY];
 164         shZ              = shiftvec[i_shift_offset+ZZ];
 165
 166         /* Load limits for loop over neighbors */
 167         j_index_start    = jindex[iidx];
 168         j_index_end      = jindex[iidx+1];
 169
 170         /* Get outer coordinate index */
 171         inr              = iinr[iidx];
 172         i_coord_offset   = DIM*inr;
 173
 174         /* Load i particle coords and add shift vector */
 175         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 176         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 177         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 178         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 179         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 180         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 181         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 182         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 183         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 184         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 185         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 186         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 187
 188         fix0             = 0.0;
 189         fiy0             = 0.0;
 190         fiz0             = 0.0;
 191         fix1             = 0.0;
 192         fiy1             = 0.0;
 193         fiz1             = 0.0;
 194         fix2             = 0.0;
 195         fiy2             = 0.0;
 196         fiz2             = 0.0;
 197         fix3             = 0.0;
 198         fiy3             = 0.0;
 199         fiz3             = 0.0;
 200
 201         /* Reset potential sums */
 202         velecsum         = 0.0;
 203         vvdwsum          = 0.0;
 204
 205         /* Start inner kernel loop */
 206         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 207         {
 208             /* Get j neighbor index, and coordinate index */
 209             jnr              = jjnr[jidx];
 210             j_coord_offset   = DIM*jnr;
 211
 212             /* load j atom coordinates */
 213             jx0              = x[j_coord_offset+DIM*0+XX];
 214             jy0              = x[j_coord_offset+DIM*0+YY];
 215             jz0              = x[j_coord_offset+DIM*0+ZZ];
 216             jx1              = x[j_coord_offset+DIM*1+XX];
 217             jy1              = x[j_coord_offset+DIM*1+YY];
 218             jz1              = x[j_coord_offset+DIM*1+ZZ];
 219             jx2              = x[j_coord_offset+DIM*2+XX];
 220             jy2              = x[j_coord_offset+DIM*2+YY];
 221             jz2              = x[j_coord_offset+DIM*2+ZZ];
 222             jx3              = x[j_coord_offset+DIM*3+XX];
 223             jy3              = x[j_coord_offset+DIM*3+YY];
 224             jz3              = x[j_coord_offset+DIM*3+ZZ];
 225
 226             /* Calculate displacement vector */
 227             dx00             = ix0 - jx0;
 228             dy00             = iy0 - jy0;
 229             dz00             = iz0 - jz0;
 230             dx11             = ix1 - jx1;
 231             dy11             = iy1 - jy1;
 232             dz11             = iz1 - jz1;
 233             dx12             = ix1 - jx2;
 234             dy12             = iy1 - jy2;
 235             dz12             = iz1 - jz2;
 236             dx13             = ix1 - jx3;
 237             dy13             = iy1 - jy3;
 238             dz13             = iz1 - jz3;
 239             dx21             = ix2 - jx1;
 240             dy21             = iy2 - jy1;
 241             dz21             = iz2 - jz1;
 242             dx22             = ix2 - jx2;
 243             dy22             = iy2 - jy2;
 244             dz22             = iz2 - jz2;
 245             dx23             = ix2 - jx3;
 246             dy23             = iy2 - jy3;
 247             dz23             = iz2 - jz3;
 248             dx31             = ix3 - jx1;
 249             dy31             = iy3 - jy1;
 250             dz31             = iz3 - jz1;
 251             dx32             = ix3 - jx2;
 252             dy32             = iy3 - jy2;
 253             dz32             = iz3 - jz2;
 254             dx33             = ix3 - jx3;
 255             dy33             = iy3 - jy3;
 256             dz33             = iz3 - jz3;
 257
 258             /* Calculate squared distance and things based on it */
 259             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 260             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 261             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 262             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 263             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 264             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 265             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 266             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 267             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 268             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 269
 270             rinv00           = gmx_invsqrt(rsq00);
 271             rinv11           = gmx_invsqrt(rsq11);
 272             rinv12           = gmx_invsqrt(rsq12);
 273             rinv13           = gmx_invsqrt(rsq13);
 274             rinv21           = gmx_invsqrt(rsq21);
 275             rinv22           = gmx_invsqrt(rsq22);
 276             rinv23           = gmx_invsqrt(rsq23);
 277             rinv31           = gmx_invsqrt(rsq31);
 278             rinv32           = gmx_invsqrt(rsq32);
 279             rinv33           = gmx_invsqrt(rsq33);
 280
 281             rinvsq00         = rinv00*rinv00;
 282             rinvsq11         = rinv11*rinv11;
 283             rinvsq12         = rinv12*rinv12;
 284             rinvsq13         = rinv13*rinv13;
 285             rinvsq21         = rinv21*rinv21;
 286             rinvsq22         = rinv22*rinv22;
 287             rinvsq23         = rinv23*rinv23;
 288             rinvsq31         = rinv31*rinv31;
 289             rinvsq32         = rinv32*rinv32;
 290             rinvsq33         = rinv33*rinv33;
 291
 292             /**************************
 293              * CALCULATE INTERACTIONS *
 294              **************************/
 295
 296             r00              = rsq00*rinv00;
 297
 298             /* BUCKINGHAM DISPERSION/REPULSION */
 299             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 300             vvdw6            = c6_00*rinvsix;
 301             br               = cexp2_00*r00;
 302             vvdwexp          = cexp1_00*exp(-br);
 303             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 304             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 305
 306             /* Update potential sums from outer loop */
 307             vvdwsum         += vvdw;
 308
 309             fscal            = fvdw;
 310
 311             /* Calculate temporary vectorial force */
 312             tx               = fscal*dx00;
 313             ty               = fscal*dy00;
 314             tz               = fscal*dz00;
 315
 316             /* Update vectorial force */
 317             fix0            += tx;
 318             fiy0            += ty;
 319             fiz0            += tz;
 320             f[j_coord_offset+DIM*0+XX] -= tx;
 321             f[j_coord_offset+DIM*0+YY] -= ty;
 322             f[j_coord_offset+DIM*0+ZZ] -= tz;
 323
 324             /**************************
 325              * CALCULATE INTERACTIONS *
 326              **************************/
 327
 328             r11              = rsq11*rinv11;
 329
 330             /* EWALD ELECTROSTATICS */
 331
 332             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 333             ewrt             = r11*ewtabscale;
 334             ewitab           = ewrt;
 335             eweps            = ewrt-ewitab;
 336             ewitab           = 4*ewitab;
 337             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 338             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 339             felec            = qq11*rinv11*(rinvsq11-felec);
 340
 341             /* Update potential sums from outer loop */
 342             velecsum        += velec;
 343
 344             fscal            = felec;
 345
 346             /* Calculate temporary vectorial force */
 347             tx               = fscal*dx11;
 348             ty               = fscal*dy11;
 349             tz               = fscal*dz11;
 350
 351             /* Update vectorial force */
 352             fix1            += tx;
 353             fiy1            += ty;
 354             fiz1            += tz;
 355             f[j_coord_offset+DIM*1+XX] -= tx;
 356             f[j_coord_offset+DIM*1+YY] -= ty;
 357             f[j_coord_offset+DIM*1+ZZ] -= tz;
 358
 359             /**************************
 360              * CALCULATE INTERACTIONS *
 361              **************************/
 362
 363             r12              = rsq12*rinv12;
 364
 365             /* EWALD ELECTROSTATICS */
 366
 367             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 368             ewrt             = r12*ewtabscale;
 369             ewitab           = ewrt;
 370             eweps            = ewrt-ewitab;
 371             ewitab           = 4*ewitab;
 372             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 373             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 374             felec            = qq12*rinv12*(rinvsq12-felec);
 375
 376             /* Update potential sums from outer loop */
 377             velecsum        += velec;
 378
 379             fscal            = felec;
 380
 381             /* Calculate temporary vectorial force */
 382             tx               = fscal*dx12;
 383             ty               = fscal*dy12;
 384             tz               = fscal*dz12;
 385
 386             /* Update vectorial force */
 387             fix1            += tx;
 388             fiy1            += ty;
 389             fiz1            += tz;
 390             f[j_coord_offset+DIM*2+XX] -= tx;
 391             f[j_coord_offset+DIM*2+YY] -= ty;
 392             f[j_coord_offset+DIM*2+ZZ] -= tz;
 393
 394             /**************************
 395              * CALCULATE INTERACTIONS *
 396              **************************/
 397
 398             r13              = rsq13*rinv13;
 399
 400             /* EWALD ELECTROSTATICS */
 401
 402             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 403             ewrt             = r13*ewtabscale;
 404             ewitab           = ewrt;
 405             eweps            = ewrt-ewitab;
 406             ewitab           = 4*ewitab;
 407             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 408             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 409             felec            = qq13*rinv13*(rinvsq13-felec);
 410
 411             /* Update potential sums from outer loop */
 412             velecsum        += velec;
 413
 414             fscal            = felec;
 415
 416             /* Calculate temporary vectorial force */
 417             tx               = fscal*dx13;
 418             ty               = fscal*dy13;
 419             tz               = fscal*dz13;
 420
 421             /* Update vectorial force */
 422             fix1            += tx;
 423             fiy1            += ty;
 424             fiz1            += tz;
 425             f[j_coord_offset+DIM*3+XX] -= tx;
 426             f[j_coord_offset+DIM*3+YY] -= ty;
 427             f[j_coord_offset+DIM*3+ZZ] -= tz;
 428
 429             /**************************
 430              * CALCULATE INTERACTIONS *
 431              **************************/
 432
 433             r21              = rsq21*rinv21;
 434
 435             /* EWALD ELECTROSTATICS */
 436
 437             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 438             ewrt             = r21*ewtabscale;
 439             ewitab           = ewrt;
 440             eweps            = ewrt-ewitab;
 441             ewitab           = 4*ewitab;
 442             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 443             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 444             felec            = qq21*rinv21*(rinvsq21-felec);
 445
 446             /* Update potential sums from outer loop */
 447             velecsum        += velec;
 448
 449             fscal            = felec;
 450
 451             /* Calculate temporary vectorial force */
 452             tx               = fscal*dx21;
 453             ty               = fscal*dy21;
 454             tz               = fscal*dz21;
 455
 456             /* Update vectorial force */
 457             fix2            += tx;
 458             fiy2            += ty;
 459             fiz2            += tz;
 460             f[j_coord_offset+DIM*1+XX] -= tx;
 461             f[j_coord_offset+DIM*1+YY] -= ty;
 462             f[j_coord_offset+DIM*1+ZZ] -= tz;
 463
 464             /**************************
 465              * CALCULATE INTERACTIONS *
 466              **************************/
 467
 468             r22              = rsq22*rinv22;
 469
 470             /* EWALD ELECTROSTATICS */
 471
 472             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 473             ewrt             = r22*ewtabscale;
 474             ewitab           = ewrt;
 475             eweps            = ewrt-ewitab;
 476             ewitab           = 4*ewitab;
 477             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 478             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 479             felec            = qq22*rinv22*(rinvsq22-felec);
 480
 481             /* Update potential sums from outer loop */
 482             velecsum        += velec;
 483
 484             fscal            = felec;
 485
 486             /* Calculate temporary vectorial force */
 487             tx               = fscal*dx22;
 488             ty               = fscal*dy22;
 489             tz               = fscal*dz22;
 490
 491             /* Update vectorial force */
 492             fix2            += tx;
 493             fiy2            += ty;
 494             fiz2            += tz;
 495             f[j_coord_offset+DIM*2+XX] -= tx;
 496             f[j_coord_offset+DIM*2+YY] -= ty;
 497             f[j_coord_offset+DIM*2+ZZ] -= tz;
 498
 499             /**************************
 500              * CALCULATE INTERACTIONS *
 501              **************************/
 502
 503             r23              = rsq23*rinv23;
 504
 505             /* EWALD ELECTROSTATICS */
 506
 507             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 508             ewrt             = r23*ewtabscale;
 509             ewitab           = ewrt;
 510             eweps            = ewrt-ewitab;
 511             ewitab           = 4*ewitab;
 512             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 513             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 514             felec            = qq23*rinv23*(rinvsq23-felec);
 515
 516             /* Update potential sums from outer loop */
 517             velecsum        += velec;
 518
 519             fscal            = felec;
 520
 521             /* Calculate temporary vectorial force */
 522             tx               = fscal*dx23;
 523             ty               = fscal*dy23;
 524             tz               = fscal*dz23;
 525
 526             /* Update vectorial force */
 527             fix2            += tx;
 528             fiy2            += ty;
 529             fiz2            += tz;
 530             f[j_coord_offset+DIM*3+XX] -= tx;
 531             f[j_coord_offset+DIM*3+YY] -= ty;
 532             f[j_coord_offset+DIM*3+ZZ] -= tz;
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             r31              = rsq31*rinv31;
 539
 540             /* EWALD ELECTROSTATICS */
 541
 542             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 543             ewrt             = r31*ewtabscale;
 544             ewitab           = ewrt;
 545             eweps            = ewrt-ewitab;
 546             ewitab           = 4*ewitab;
 547             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 548             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 549             felec            = qq31*rinv31*(rinvsq31-felec);
 550
 551             /* Update potential sums from outer loop */
 552             velecsum        += velec;
 553
 554             fscal            = felec;
 555
 556             /* Calculate temporary vectorial force */
 557             tx               = fscal*dx31;
 558             ty               = fscal*dy31;
 559             tz               = fscal*dz31;
 560
 561             /* Update vectorial force */
 562             fix3            += tx;
 563             fiy3            += ty;
 564             fiz3            += tz;
 565             f[j_coord_offset+DIM*1+XX] -= tx;
 566             f[j_coord_offset+DIM*1+YY] -= ty;
 567             f[j_coord_offset+DIM*1+ZZ] -= tz;
 568
 569             /**************************
 570              * CALCULATE INTERACTIONS *
 571              **************************/
 572
 573             r32              = rsq32*rinv32;
 574
 575             /* EWALD ELECTROSTATICS */
 576
 577             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 578             ewrt             = r32*ewtabscale;
 579             ewitab           = ewrt;
 580             eweps            = ewrt-ewitab;
 581             ewitab           = 4*ewitab;
 582             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 583             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 584             felec            = qq32*rinv32*(rinvsq32-felec);
 585
 586             /* Update potential sums from outer loop */
 587             velecsum        += velec;
 588
 589             fscal            = felec;
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = fscal*dx32;
 593             ty               = fscal*dy32;
 594             tz               = fscal*dz32;
 595
 596             /* Update vectorial force */
 597             fix3            += tx;
 598             fiy3            += ty;
 599             fiz3            += tz;
 600             f[j_coord_offset+DIM*2+XX] -= tx;
 601             f[j_coord_offset+DIM*2+YY] -= ty;
 602             f[j_coord_offset+DIM*2+ZZ] -= tz;
 603
 604             /**************************
 605              * CALCULATE INTERACTIONS *
 606              **************************/
 607
 608             r33              = rsq33*rinv33;
 609
 610             /* EWALD ELECTROSTATICS */
 611
 612             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 613             ewrt             = r33*ewtabscale;
 614             ewitab           = ewrt;
 615             eweps            = ewrt-ewitab;
 616             ewitab           = 4*ewitab;
 617             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 618             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 619             felec            = qq33*rinv33*(rinvsq33-felec);
 620
 621             /* Update potential sums from outer loop */
 622             velecsum        += velec;
 623
 624             fscal            = felec;
 625
 626             /* Calculate temporary vectorial force */
 627             tx               = fscal*dx33;
 628             ty               = fscal*dy33;
 629             tz               = fscal*dz33;
 630
 631             /* Update vectorial force */
 632             fix3            += tx;
 633             fiy3            += ty;
 634             fiz3            += tz;
 635             f[j_coord_offset+DIM*3+XX] -= tx;
 636             f[j_coord_offset+DIM*3+YY] -= ty;
 637             f[j_coord_offset+DIM*3+ZZ] -= tz;
 638
 639             /* Inner loop uses 421 flops */
 640         }
 641         /* End of innermost loop */
 642
 643         tx = ty = tz = 0;
 644         f[i_coord_offset+DIM*0+XX] += fix0;
 645         f[i_coord_offset+DIM*0+YY] += fiy0;
 646         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 647         tx                         += fix0;
 648         ty                         += fiy0;
 649         tz                         += fiz0;
 650         f[i_coord_offset+DIM*1+XX] += fix1;
 651         f[i_coord_offset+DIM*1+YY] += fiy1;
 652         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 653         tx                         += fix1;
 654         ty                         += fiy1;
 655         tz                         += fiz1;
 656         f[i_coord_offset+DIM*2+XX] += fix2;
 657         f[i_coord_offset+DIM*2+YY] += fiy2;
 658         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 659         tx                         += fix2;
 660         ty                         += fiy2;
 661         tz                         += fiz2;
 662         f[i_coord_offset+DIM*3+XX] += fix3;
 663         f[i_coord_offset+DIM*3+YY] += fiy3;
 664         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 665         tx                         += fix3;
 666         ty                         += fiy3;
 667         tz                         += fiz3;
 668         fshift[i_shift_offset+XX]  += tx;
 669         fshift[i_shift_offset+YY]  += ty;
 670         fshift[i_shift_offset+ZZ]  += tz;
 671
 672         ggid                        = gid[iidx];
 673         /* Update potential energies */
 674         kernel_data->energygrp_elec[ggid] += velecsum;
 675         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 676
 677         /* Increment number of inner iterations */
 678         inneriter                  += j_index_end - j_index_start;
 679
 680         /* Outer loop uses 41 flops */
 681     }
 682
 683     /* Increment number of outer iterations */
 684     outeriter        += nri;
 685
 686     /* Update outer/inner flops */
 687
 688     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*421);
 689 }
 690 /*
 691  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW4W4_F_c
 692  * Electrostatics interaction: Ewald
 693  * VdW interaction:            Buckingham
 694  * Geometry:                   Water4-Water4
 695  * Calculate force/pot:        Force
 696  */
 697 void
 698 nb_kernel_ElecEw_VdwBham_GeomW4W4_F_c
 699                     (t_nblist                    * gmx_restrict       nlist,
 700                      rvec                        * gmx_restrict          xx,
 701                      rvec                        * gmx_restrict          ff,
 702                      t_forcerec                  * gmx_restrict          fr,
 703                      t_mdatoms                   * gmx_restrict     mdatoms,
 704                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 705                      t_nrnb                      * gmx_restrict        nrnb)
 706 {
 707     int              i_shift_offset,i_coord_offset,j_coord_offset;
 708     int              j_index_start,j_index_end;
 709     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 710     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 711     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 712     real             *shiftvec,*fshift,*x,*f;
 713     int              vdwioffset0;
 714     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 715     int              vdwioffset1;
 716     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 717     int              vdwioffset2;
 718     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 719     int              vdwioffset3;
 720     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 721     int              vdwjidx0;
 722     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 723     int              vdwjidx1;
 724     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 725     int              vdwjidx2;
 726     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 727     int              vdwjidx3;
 728     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 729     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 730     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 731     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 732     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 733     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 734     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 735     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 736     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 737     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 738     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 739     real             velec,felec,velecsum,facel,crf,krf,krf2;
 740     real             *charge;
 741     int              nvdwtype;
 742     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 743     int              *vdwtype;
 744     real             *vdwparam;
 745     int              ewitab;
 746     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 747     real             *ewtab;
 748
 749     x                = xx[0];
 750     f                = ff[0];
 751
 752     nri              = nlist->nri;
 753     iinr             = nlist->iinr;
 754     jindex           = nlist->jindex;
 755     jjnr             = nlist->jjnr;
 756     shiftidx         = nlist->shift;
 757     gid              = nlist->gid;
 758     shiftvec         = fr->shift_vec[0];
 759     fshift           = fr->fshift[0];
 760     facel            = fr->epsfac;
 761     charge           = mdatoms->chargeA;
 762     nvdwtype         = fr->ntype;
 763     vdwparam         = fr->nbfp;
 764     vdwtype          = mdatoms->typeA;
 765
 766     sh_ewald         = fr->ic->sh_ewald;
 767     ewtab            = fr->ic->tabq_coul_F;
 768     ewtabscale       = fr->ic->tabq_scale;
 769     ewtabhalfspace   = 0.5/ewtabscale;
 770
 771     /* Setup water-specific parameters */
 772     inr              = nlist->iinr[0];
 773     iq1              = facel*charge[inr+1];
 774     iq2              = facel*charge[inr+2];
 775     iq3              = facel*charge[inr+3];
 776     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 777
 778     jq1              = charge[inr+1];
 779     jq2              = charge[inr+2];
 780     jq3              = charge[inr+3];
 781     vdwjidx0         = 3*vdwtype[inr+0];
 782     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 783     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 784     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 785     qq11             = iq1*jq1;
 786     qq12             = iq1*jq2;
 787     qq13             = iq1*jq3;
 788     qq21             = iq2*jq1;
 789     qq22             = iq2*jq2;
 790     qq23             = iq2*jq3;
 791     qq31             = iq3*jq1;
 792     qq32             = iq3*jq2;
 793     qq33             = iq3*jq3;
 794
 795     outeriter        = 0;
 796     inneriter        = 0;
 797
 798     /* Start outer loop over neighborlists */
 799     for(iidx=0; iidx<nri; iidx++)
 800     {
 801         /* Load shift vector for this list */
 802         i_shift_offset   = DIM*shiftidx[iidx];
 803         shX              = shiftvec[i_shift_offset+XX];
 804         shY              = shiftvec[i_shift_offset+YY];
 805         shZ              = shiftvec[i_shift_offset+ZZ];
 806
 807         /* Load limits for loop over neighbors */
 808         j_index_start    = jindex[iidx];
 809         j_index_end      = jindex[iidx+1];
 810
 811         /* Get outer coordinate index */
 812         inr              = iinr[iidx];
 813         i_coord_offset   = DIM*inr;
 814
 815         /* Load i particle coords and add shift vector */
 816         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 817         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 818         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 819         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 820         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 821         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 822         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 823         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 824         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 825         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 826         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 827         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 828
 829         fix0             = 0.0;
 830         fiy0             = 0.0;
 831         fiz0             = 0.0;
 832         fix1             = 0.0;
 833         fiy1             = 0.0;
 834         fiz1             = 0.0;
 835         fix2             = 0.0;
 836         fiy2             = 0.0;
 837         fiz2             = 0.0;
 838         fix3             = 0.0;
 839         fiy3             = 0.0;
 840         fiz3             = 0.0;
 841
 842         /* Start inner kernel loop */
 843         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 844         {
 845             /* Get j neighbor index, and coordinate index */
 846             jnr              = jjnr[jidx];
 847             j_coord_offset   = DIM*jnr;
 848
 849             /* load j atom coordinates */
 850             jx0              = x[j_coord_offset+DIM*0+XX];
 851             jy0              = x[j_coord_offset+DIM*0+YY];
 852             jz0              = x[j_coord_offset+DIM*0+ZZ];
 853             jx1              = x[j_coord_offset+DIM*1+XX];
 854             jy1              = x[j_coord_offset+DIM*1+YY];
 855             jz1              = x[j_coord_offset+DIM*1+ZZ];
 856             jx2              = x[j_coord_offset+DIM*2+XX];
 857             jy2              = x[j_coord_offset+DIM*2+YY];
 858             jz2              = x[j_coord_offset+DIM*2+ZZ];
 859             jx3              = x[j_coord_offset+DIM*3+XX];
 860             jy3              = x[j_coord_offset+DIM*3+YY];
 861             jz3              = x[j_coord_offset+DIM*3+ZZ];
 862
 863             /* Calculate displacement vector */
 864             dx00             = ix0 - jx0;
 865             dy00             = iy0 - jy0;
 866             dz00             = iz0 - jz0;
 867             dx11             = ix1 - jx1;
 868             dy11             = iy1 - jy1;
 869             dz11             = iz1 - jz1;
 870             dx12             = ix1 - jx2;
 871             dy12             = iy1 - jy2;
 872             dz12             = iz1 - jz2;
 873             dx13             = ix1 - jx3;
 874             dy13             = iy1 - jy3;
 875             dz13             = iz1 - jz3;
 876             dx21             = ix2 - jx1;
 877             dy21             = iy2 - jy1;
 878             dz21             = iz2 - jz1;
 879             dx22             = ix2 - jx2;
 880             dy22             = iy2 - jy2;
 881             dz22             = iz2 - jz2;
 882             dx23             = ix2 - jx3;
 883             dy23             = iy2 - jy3;
 884             dz23             = iz2 - jz3;
 885             dx31             = ix3 - jx1;
 886             dy31             = iy3 - jy1;
 887             dz31             = iz3 - jz1;
 888             dx32             = ix3 - jx2;
 889             dy32             = iy3 - jy2;
 890             dz32             = iz3 - jz2;
 891             dx33             = ix3 - jx3;
 892             dy33             = iy3 - jy3;
 893             dz33             = iz3 - jz3;
 894
 895             /* Calculate squared distance and things based on it */
 896             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 897             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 898             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 899             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 900             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 901             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 902             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 903             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 904             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 905             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 906
 907             rinv00           = gmx_invsqrt(rsq00);
 908             rinv11           = gmx_invsqrt(rsq11);
 909             rinv12           = gmx_invsqrt(rsq12);
 910             rinv13           = gmx_invsqrt(rsq13);
 911             rinv21           = gmx_invsqrt(rsq21);
 912             rinv22           = gmx_invsqrt(rsq22);
 913             rinv23           = gmx_invsqrt(rsq23);
 914             rinv31           = gmx_invsqrt(rsq31);
 915             rinv32           = gmx_invsqrt(rsq32);
 916             rinv33           = gmx_invsqrt(rsq33);
 917
 918             rinvsq00         = rinv00*rinv00;
 919             rinvsq11         = rinv11*rinv11;
 920             rinvsq12         = rinv12*rinv12;
 921             rinvsq13         = rinv13*rinv13;
 922             rinvsq21         = rinv21*rinv21;
 923             rinvsq22         = rinv22*rinv22;
 924             rinvsq23         = rinv23*rinv23;
 925             rinvsq31         = rinv31*rinv31;
 926             rinvsq32         = rinv32*rinv32;
 927             rinvsq33         = rinv33*rinv33;
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             r00              = rsq00*rinv00;
 934
 935             /* BUCKINGHAM DISPERSION/REPULSION */
 936             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 937             vvdw6            = c6_00*rinvsix;
 938             br               = cexp2_00*r00;
 939             vvdwexp          = cexp1_00*exp(-br);
 940             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 941
 942             fscal            = fvdw;
 943
 944             /* Calculate temporary vectorial force */
 945             tx               = fscal*dx00;
 946             ty               = fscal*dy00;
 947             tz               = fscal*dz00;
 948
 949             /* Update vectorial force */
 950             fix0            += tx;
 951             fiy0            += ty;
 952             fiz0            += tz;
 953             f[j_coord_offset+DIM*0+XX] -= tx;
 954             f[j_coord_offset+DIM*0+YY] -= ty;
 955             f[j_coord_offset+DIM*0+ZZ] -= tz;
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             r11              = rsq11*rinv11;
 962
 963             /* EWALD ELECTROSTATICS */
 964
 965             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 966             ewrt             = r11*ewtabscale;
 967             ewitab           = ewrt;
 968             eweps            = ewrt-ewitab;
 969             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 970             felec            = qq11*rinv11*(rinvsq11-felec);
 971
 972             fscal            = felec;
 973
 974             /* Calculate temporary vectorial force */
 975             tx               = fscal*dx11;
 976             ty               = fscal*dy11;
 977             tz               = fscal*dz11;
 978
 979             /* Update vectorial force */
 980             fix1            += tx;
 981             fiy1            += ty;
 982             fiz1            += tz;
 983             f[j_coord_offset+DIM*1+XX] -= tx;
 984             f[j_coord_offset+DIM*1+YY] -= ty;
 985             f[j_coord_offset+DIM*1+ZZ] -= tz;
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             r12              = rsq12*rinv12;
 992
 993             /* EWALD ELECTROSTATICS */
 994
 995             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 996             ewrt             = r12*ewtabscale;
 997             ewitab           = ewrt;
 998             eweps            = ewrt-ewitab;
 999             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1000             felec            = qq12*rinv12*(rinvsq12-felec);
1001
1002             fscal            = felec;
1003
1004             /* Calculate temporary vectorial force */
1005             tx               = fscal*dx12;
1006             ty               = fscal*dy12;
1007             tz               = fscal*dz12;
1008
1009             /* Update vectorial force */
1010             fix1            += tx;
1011             fiy1            += ty;
1012             fiz1            += tz;
1013             f[j_coord_offset+DIM*2+XX] -= tx;
1014             f[j_coord_offset+DIM*2+YY] -= ty;
1015             f[j_coord_offset+DIM*2+ZZ] -= tz;
1016
1017             /**************************
1018              * CALCULATE INTERACTIONS *
1019              **************************/
1020
1021             r13              = rsq13*rinv13;
1022
1023             /* EWALD ELECTROSTATICS */
1024
1025             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1026             ewrt             = r13*ewtabscale;
1027             ewitab           = ewrt;
1028             eweps            = ewrt-ewitab;
1029             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1030             felec            = qq13*rinv13*(rinvsq13-felec);
1031
1032             fscal            = felec;
1033
1034             /* Calculate temporary vectorial force */
1035             tx               = fscal*dx13;
1036             ty               = fscal*dy13;
1037             tz               = fscal*dz13;
1038
1039             /* Update vectorial force */
1040             fix1            += tx;
1041             fiy1            += ty;
1042             fiz1            += tz;
1043             f[j_coord_offset+DIM*3+XX] -= tx;
1044             f[j_coord_offset+DIM*3+YY] -= ty;
1045             f[j_coord_offset+DIM*3+ZZ] -= tz;
1046
1047             /**************************
1048              * CALCULATE INTERACTIONS *
1049              **************************/
1050
1051             r21              = rsq21*rinv21;
1052
1053             /* EWALD ELECTROSTATICS */
1054
1055             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1056             ewrt             = r21*ewtabscale;
1057             ewitab           = ewrt;
1058             eweps            = ewrt-ewitab;
1059             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1060             felec            = qq21*rinv21*(rinvsq21-felec);
1061
1062             fscal            = felec;
1063
1064             /* Calculate temporary vectorial force */
1065             tx               = fscal*dx21;
1066             ty               = fscal*dy21;
1067             tz               = fscal*dz21;
1068
1069             /* Update vectorial force */
1070             fix2            += tx;
1071             fiy2            += ty;
1072             fiz2            += tz;
1073             f[j_coord_offset+DIM*1+XX] -= tx;
1074             f[j_coord_offset+DIM*1+YY] -= ty;
1075             f[j_coord_offset+DIM*1+ZZ] -= tz;
1076
1077             /**************************
1078              * CALCULATE INTERACTIONS *
1079              **************************/
1080
1081             r22              = rsq22*rinv22;
1082
1083             /* EWALD ELECTROSTATICS */
1084
1085             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1086             ewrt             = r22*ewtabscale;
1087             ewitab           = ewrt;
1088             eweps            = ewrt-ewitab;
1089             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1090             felec            = qq22*rinv22*(rinvsq22-felec);
1091
1092             fscal            = felec;
1093
1094             /* Calculate temporary vectorial force */
1095             tx               = fscal*dx22;
1096             ty               = fscal*dy22;
1097             tz               = fscal*dz22;
1098
1099             /* Update vectorial force */
1100             fix2            += tx;
1101             fiy2            += ty;
1102             fiz2            += tz;
1103             f[j_coord_offset+DIM*2+XX] -= tx;
1104             f[j_coord_offset+DIM*2+YY] -= ty;
1105             f[j_coord_offset+DIM*2+ZZ] -= tz;
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             r23              = rsq23*rinv23;
1112
1113             /* EWALD ELECTROSTATICS */
1114
1115             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1116             ewrt             = r23*ewtabscale;
1117             ewitab           = ewrt;
1118             eweps            = ewrt-ewitab;
1119             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1120             felec            = qq23*rinv23*(rinvsq23-felec);
1121
1122             fscal            = felec;
1123
1124             /* Calculate temporary vectorial force */
1125             tx               = fscal*dx23;
1126             ty               = fscal*dy23;
1127             tz               = fscal*dz23;
1128
1129             /* Update vectorial force */
1130             fix2            += tx;
1131             fiy2            += ty;
1132             fiz2            += tz;
1133             f[j_coord_offset+DIM*3+XX] -= tx;
1134             f[j_coord_offset+DIM*3+YY] -= ty;
1135             f[j_coord_offset+DIM*3+ZZ] -= tz;
1136
1137             /**************************
1138              * CALCULATE INTERACTIONS *
1139              **************************/
1140
1141             r31              = rsq31*rinv31;
1142
1143             /* EWALD ELECTROSTATICS */
1144
1145             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1146             ewrt             = r31*ewtabscale;
1147             ewitab           = ewrt;
1148             eweps            = ewrt-ewitab;
1149             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1150             felec            = qq31*rinv31*(rinvsq31-felec);
1151
1152             fscal            = felec;
1153
1154             /* Calculate temporary vectorial force */
1155             tx               = fscal*dx31;
1156             ty               = fscal*dy31;
1157             tz               = fscal*dz31;
1158
1159             /* Update vectorial force */
1160             fix3            += tx;
1161             fiy3            += ty;
1162             fiz3            += tz;
1163             f[j_coord_offset+DIM*1+XX] -= tx;
1164             f[j_coord_offset+DIM*1+YY] -= ty;
1165             f[j_coord_offset+DIM*1+ZZ] -= tz;
1166
1167             /**************************
1168              * CALCULATE INTERACTIONS *
1169              **************************/
1170
1171             r32              = rsq32*rinv32;
1172
1173             /* EWALD ELECTROSTATICS */
1174
1175             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1176             ewrt             = r32*ewtabscale;
1177             ewitab           = ewrt;
1178             eweps            = ewrt-ewitab;
1179             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1180             felec            = qq32*rinv32*(rinvsq32-felec);
1181
1182             fscal            = felec;
1183
1184             /* Calculate temporary vectorial force */
1185             tx               = fscal*dx32;
1186             ty               = fscal*dy32;
1187             tz               = fscal*dz32;
1188
1189             /* Update vectorial force */
1190             fix3            += tx;
1191             fiy3            += ty;
1192             fiz3            += tz;
1193             f[j_coord_offset+DIM*2+XX] -= tx;
1194             f[j_coord_offset+DIM*2+YY] -= ty;
1195             f[j_coord_offset+DIM*2+ZZ] -= tz;
1196
1197             /**************************
1198              * CALCULATE INTERACTIONS *
1199              **************************/
1200
1201             r33              = rsq33*rinv33;
1202
1203             /* EWALD ELECTROSTATICS */
1204
1205             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1206             ewrt             = r33*ewtabscale;
1207             ewitab           = ewrt;
1208             eweps            = ewrt-ewitab;
1209             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1210             felec            = qq33*rinv33*(rinvsq33-felec);
1211
1212             fscal            = felec;
1213
1214             /* Calculate temporary vectorial force */
1215             tx               = fscal*dx33;
1216             ty               = fscal*dy33;
1217             tz               = fscal*dz33;
1218
1219             /* Update vectorial force */
1220             fix3            += tx;
1221             fiy3            += ty;
1222             fiz3            += tz;
1223             f[j_coord_offset+DIM*3+XX] -= tx;
1224             f[j_coord_offset+DIM*3+YY] -= ty;
1225             f[j_coord_offset+DIM*3+ZZ] -= tz;
1226
1227             /* Inner loop uses 355 flops */
1228         }
1229         /* End of innermost loop */
1230
1231         tx = ty = tz = 0;
1232         f[i_coord_offset+DIM*0+XX] += fix0;
1233         f[i_coord_offset+DIM*0+YY] += fiy0;
1234         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1235         tx                         += fix0;
1236         ty                         += fiy0;
1237         tz                         += fiz0;
1238         f[i_coord_offset+DIM*1+XX] += fix1;
1239         f[i_coord_offset+DIM*1+YY] += fiy1;
1240         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1241         tx                         += fix1;
1242         ty                         += fiy1;
1243         tz                         += fiz1;
1244         f[i_coord_offset+DIM*2+XX] += fix2;
1245         f[i_coord_offset+DIM*2+YY] += fiy2;
1246         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1247         tx                         += fix2;
1248         ty                         += fiy2;
1249         tz                         += fiz2;
1250         f[i_coord_offset+DIM*3+XX] += fix3;
1251         f[i_coord_offset+DIM*3+YY] += fiy3;
1252         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1253         tx                         += fix3;
1254         ty                         += fiy3;
1255         tz                         += fiz3;
1256         fshift[i_shift_offset+XX]  += tx;
1257         fshift[i_shift_offset+YY]  += ty;
1258         fshift[i_shift_offset+ZZ]  += tz;
1259
1260         /* Increment number of inner iterations */
1261         inneriter                  += j_index_end - j_index_start;
1262
1263         /* Outer loop uses 39 flops */
1264     }
1265
1266     /* Increment number of outer iterations */
1267     outeriter        += nri;
1268
1269     /* Update outer/inner flops */
1270
1271     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*355);
1272 }