src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJSh_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_ElecEwSh_VdwLJSh_GeomW4W4_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJSh_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      = 2*nvdwtype*vdwtype[inr+0];
 136
 137     jq1              = charge[inr+1];
 138     jq2              = charge[inr+2];
 139     jq3              = charge[inr+3];
 140     vdwjidx0         = 2*vdwtype[inr+0];
 141     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 142     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 143     qq11             = iq1*jq1;
 144     qq12             = iq1*jq2;
 145     qq13             = iq1*jq3;
 146     qq21             = iq2*jq1;
 147     qq22             = iq2*jq2;
 148     qq23             = iq2*jq3;
 149     qq31             = iq3*jq1;
 150     qq32             = iq3*jq2;
 151     qq33             = iq3*jq3;
 152
 153     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 154     rcutoff          = fr->rcoulomb;
 155     rcutoff2         = rcutoff*rcutoff;
 156
 157     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 158     rvdw             = fr->rvdw;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     /* Start outer loop over neighborlists */
 164     for(iidx=0; iidx<nri; iidx++)
 165     {
 166         /* Load shift vector for this list */
 167         i_shift_offset   = DIM*shiftidx[iidx];
 168         shX              = shiftvec[i_shift_offset+XX];
 169         shY              = shiftvec[i_shift_offset+YY];
 170         shZ              = shiftvec[i_shift_offset+ZZ];
 171
 172         /* Load limits for loop over neighbors */
 173         j_index_start    = jindex[iidx];
 174         j_index_end      = jindex[iidx+1];
 175
 176         /* Get outer coordinate index */
 177         inr              = iinr[iidx];
 178         i_coord_offset   = DIM*inr;
 179
 180         /* Load i particle coords and add shift vector */
 181         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 182         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 183         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 184         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 185         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 186         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 187         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 188         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 189         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 190         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 191         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 192         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 193
 194         fix0             = 0.0;
 195         fiy0             = 0.0;
 196         fiz0             = 0.0;
 197         fix1             = 0.0;
 198         fiy1             = 0.0;
 199         fiz1             = 0.0;
 200         fix2             = 0.0;
 201         fiy2             = 0.0;
 202         fiz2             = 0.0;
 203         fix3             = 0.0;
 204         fiy3             = 0.0;
 205         fiz3             = 0.0;
 206
 207         /* Reset potential sums */
 208         velecsum         = 0.0;
 209         vvdwsum          = 0.0;
 210
 211         /* Start inner kernel loop */
 212         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 213         {
 214             /* Get j neighbor index, and coordinate index */
 215             jnr              = jjnr[jidx];
 216             j_coord_offset   = DIM*jnr;
 217
 218             /* load j atom coordinates */
 219             jx0              = x[j_coord_offset+DIM*0+XX];
 220             jy0              = x[j_coord_offset+DIM*0+YY];
 221             jz0              = x[j_coord_offset+DIM*0+ZZ];
 222             jx1              = x[j_coord_offset+DIM*1+XX];
 223             jy1              = x[j_coord_offset+DIM*1+YY];
 224             jz1              = x[j_coord_offset+DIM*1+ZZ];
 225             jx2              = x[j_coord_offset+DIM*2+XX];
 226             jy2              = x[j_coord_offset+DIM*2+YY];
 227             jz2              = x[j_coord_offset+DIM*2+ZZ];
 228             jx3              = x[j_coord_offset+DIM*3+XX];
 229             jy3              = x[j_coord_offset+DIM*3+YY];
 230             jz3              = x[j_coord_offset+DIM*3+ZZ];
 231
 232             /* Calculate displacement vector */
 233             dx00             = ix0 - jx0;
 234             dy00             = iy0 - jy0;
 235             dz00             = iz0 - jz0;
 236             dx11             = ix1 - jx1;
 237             dy11             = iy1 - jy1;
 238             dz11             = iz1 - jz1;
 239             dx12             = ix1 - jx2;
 240             dy12             = iy1 - jy2;
 241             dz12             = iz1 - jz2;
 242             dx13             = ix1 - jx3;
 243             dy13             = iy1 - jy3;
 244             dz13             = iz1 - jz3;
 245             dx21             = ix2 - jx1;
 246             dy21             = iy2 - jy1;
 247             dz21             = iz2 - jz1;
 248             dx22             = ix2 - jx2;
 249             dy22             = iy2 - jy2;
 250             dz22             = iz2 - jz2;
 251             dx23             = ix2 - jx3;
 252             dy23             = iy2 - jy3;
 253             dz23             = iz2 - jz3;
 254             dx31             = ix3 - jx1;
 255             dy31             = iy3 - jy1;
 256             dz31             = iz3 - jz1;
 257             dx32             = ix3 - jx2;
 258             dy32             = iy3 - jy2;
 259             dz32             = iz3 - jz2;
 260             dx33             = ix3 - jx3;
 261             dy33             = iy3 - jy3;
 262             dz33             = iz3 - jz3;
 263
 264             /* Calculate squared distance and things based on it */
 265             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 266             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 267             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 268             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 269             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 270             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 271             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 272             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 273             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 274             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 275
 276             rinv11           = gmx_invsqrt(rsq11);
 277             rinv12           = gmx_invsqrt(rsq12);
 278             rinv13           = gmx_invsqrt(rsq13);
 279             rinv21           = gmx_invsqrt(rsq21);
 280             rinv22           = gmx_invsqrt(rsq22);
 281             rinv23           = gmx_invsqrt(rsq23);
 282             rinv31           = gmx_invsqrt(rsq31);
 283             rinv32           = gmx_invsqrt(rsq32);
 284             rinv33           = gmx_invsqrt(rsq33);
 285
 286             rinvsq00         = 1.0/rsq00;
 287             rinvsq11         = rinv11*rinv11;
 288             rinvsq12         = rinv12*rinv12;
 289             rinvsq13         = rinv13*rinv13;
 290             rinvsq21         = rinv21*rinv21;
 291             rinvsq22         = rinv22*rinv22;
 292             rinvsq23         = rinv23*rinv23;
 293             rinvsq31         = rinv31*rinv31;
 294             rinvsq32         = rinv32*rinv32;
 295             rinvsq33         = rinv33*rinv33;
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             if (rsq00<rcutoff2)
 302             {
 303
 304             /* LENNARD-JONES DISPERSION/REPULSION */
 305
 306             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 307             vvdw6            = c6_00*rinvsix;
 308             vvdw12           = c12_00*rinvsix*rinvsix;
 309             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 310             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 311
 312             /* Update potential sums from outer loop */
 313             vvdwsum         += vvdw;
 314
 315             fscal            = fvdw;
 316
 317             /* Calculate temporary vectorial force */
 318             tx               = fscal*dx00;
 319             ty               = fscal*dy00;
 320             tz               = fscal*dz00;
 321
 322             /* Update vectorial force */
 323             fix0            += tx;
 324             fiy0            += ty;
 325             fiz0            += tz;
 326             f[j_coord_offset+DIM*0+XX] -= tx;
 327             f[j_coord_offset+DIM*0+YY] -= ty;
 328             f[j_coord_offset+DIM*0+ZZ] -= tz;
 329
 330             }
 331
 332             /**************************
 333              * CALCULATE INTERACTIONS *
 334              **************************/
 335
 336             if (rsq11<rcutoff2)
 337             {
 338
 339             r11              = rsq11*rinv11;
 340
 341             /* EWALD ELECTROSTATICS */
 342
 343             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 344             ewrt             = r11*ewtabscale;
 345             ewitab           = ewrt;
 346             eweps            = ewrt-ewitab;
 347             ewitab           = 4*ewitab;
 348             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 349             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 350             felec            = qq11*rinv11*(rinvsq11-felec);
 351
 352             /* Update potential sums from outer loop */
 353             velecsum        += velec;
 354
 355             fscal            = felec;
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = fscal*dx11;
 359             ty               = fscal*dy11;
 360             tz               = fscal*dz11;
 361
 362             /* Update vectorial force */
 363             fix1            += tx;
 364             fiy1            += ty;
 365             fiz1            += tz;
 366             f[j_coord_offset+DIM*1+XX] -= tx;
 367             f[j_coord_offset+DIM*1+YY] -= ty;
 368             f[j_coord_offset+DIM*1+ZZ] -= tz;
 369
 370             }
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             if (rsq12<rcutoff2)
 377             {
 378
 379             r12              = rsq12*rinv12;
 380
 381             /* EWALD ELECTROSTATICS */
 382
 383             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 384             ewrt             = r12*ewtabscale;
 385             ewitab           = ewrt;
 386             eweps            = ewrt-ewitab;
 387             ewitab           = 4*ewitab;
 388             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 389             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 390             felec            = qq12*rinv12*(rinvsq12-felec);
 391
 392             /* Update potential sums from outer loop */
 393             velecsum        += velec;
 394
 395             fscal            = felec;
 396
 397             /* Calculate temporary vectorial force */
 398             tx               = fscal*dx12;
 399             ty               = fscal*dy12;
 400             tz               = fscal*dz12;
 401
 402             /* Update vectorial force */
 403             fix1            += tx;
 404             fiy1            += ty;
 405             fiz1            += tz;
 406             f[j_coord_offset+DIM*2+XX] -= tx;
 407             f[j_coord_offset+DIM*2+YY] -= ty;
 408             f[j_coord_offset+DIM*2+ZZ] -= tz;
 409
 410             }
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             if (rsq13<rcutoff2)
 417             {
 418
 419             r13              = rsq13*rinv13;
 420
 421             /* EWALD ELECTROSTATICS */
 422
 423             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 424             ewrt             = r13*ewtabscale;
 425             ewitab           = ewrt;
 426             eweps            = ewrt-ewitab;
 427             ewitab           = 4*ewitab;
 428             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 429             velec            = qq13*((rinv13-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 430             felec            = qq13*rinv13*(rinvsq13-felec);
 431
 432             /* Update potential sums from outer loop */
 433             velecsum        += velec;
 434
 435             fscal            = felec;
 436
 437             /* Calculate temporary vectorial force */
 438             tx               = fscal*dx13;
 439             ty               = fscal*dy13;
 440             tz               = fscal*dz13;
 441
 442             /* Update vectorial force */
 443             fix1            += tx;
 444             fiy1            += ty;
 445             fiz1            += tz;
 446             f[j_coord_offset+DIM*3+XX] -= tx;
 447             f[j_coord_offset+DIM*3+YY] -= ty;
 448             f[j_coord_offset+DIM*3+ZZ] -= tz;
 449
 450             }
 451
 452             /**************************
 453              * CALCULATE INTERACTIONS *
 454              **************************/
 455
 456             if (rsq21<rcutoff2)
 457             {
 458
 459             r21              = rsq21*rinv21;
 460
 461             /* EWALD ELECTROSTATICS */
 462
 463             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 464             ewrt             = r21*ewtabscale;
 465             ewitab           = ewrt;
 466             eweps            = ewrt-ewitab;
 467             ewitab           = 4*ewitab;
 468             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 469             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 470             felec            = qq21*rinv21*(rinvsq21-felec);
 471
 472             /* Update potential sums from outer loop */
 473             velecsum        += velec;
 474
 475             fscal            = felec;
 476
 477             /* Calculate temporary vectorial force */
 478             tx               = fscal*dx21;
 479             ty               = fscal*dy21;
 480             tz               = fscal*dz21;
 481
 482             /* Update vectorial force */
 483             fix2            += tx;
 484             fiy2            += ty;
 485             fiz2            += tz;
 486             f[j_coord_offset+DIM*1+XX] -= tx;
 487             f[j_coord_offset+DIM*1+YY] -= ty;
 488             f[j_coord_offset+DIM*1+ZZ] -= tz;
 489
 490             }
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             if (rsq22<rcutoff2)
 497             {
 498
 499             r22              = rsq22*rinv22;
 500
 501             /* EWALD ELECTROSTATICS */
 502
 503             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 504             ewrt             = r22*ewtabscale;
 505             ewitab           = ewrt;
 506             eweps            = ewrt-ewitab;
 507             ewitab           = 4*ewitab;
 508             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 509             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 510             felec            = qq22*rinv22*(rinvsq22-felec);
 511
 512             /* Update potential sums from outer loop */
 513             velecsum        += velec;
 514
 515             fscal            = felec;
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = fscal*dx22;
 519             ty               = fscal*dy22;
 520             tz               = fscal*dz22;
 521
 522             /* Update vectorial force */
 523             fix2            += tx;
 524             fiy2            += ty;
 525             fiz2            += tz;
 526             f[j_coord_offset+DIM*2+XX] -= tx;
 527             f[j_coord_offset+DIM*2+YY] -= ty;
 528             f[j_coord_offset+DIM*2+ZZ] -= tz;
 529
 530             }
 531
 532             /**************************
 533              * CALCULATE INTERACTIONS *
 534              **************************/
 535
 536             if (rsq23<rcutoff2)
 537             {
 538
 539             r23              = rsq23*rinv23;
 540
 541             /* EWALD ELECTROSTATICS */
 542
 543             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 544             ewrt             = r23*ewtabscale;
 545             ewitab           = ewrt;
 546             eweps            = ewrt-ewitab;
 547             ewitab           = 4*ewitab;
 548             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 549             velec            = qq23*((rinv23-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 550             felec            = qq23*rinv23*(rinvsq23-felec);
 551
 552             /* Update potential sums from outer loop */
 553             velecsum        += velec;
 554
 555             fscal            = felec;
 556
 557             /* Calculate temporary vectorial force */
 558             tx               = fscal*dx23;
 559             ty               = fscal*dy23;
 560             tz               = fscal*dz23;
 561
 562             /* Update vectorial force */
 563             fix2            += tx;
 564             fiy2            += ty;
 565             fiz2            += tz;
 566             f[j_coord_offset+DIM*3+XX] -= tx;
 567             f[j_coord_offset+DIM*3+YY] -= ty;
 568             f[j_coord_offset+DIM*3+ZZ] -= tz;
 569
 570             }
 571
 572             /**************************
 573              * CALCULATE INTERACTIONS *
 574              **************************/
 575
 576             if (rsq31<rcutoff2)
 577             {
 578
 579             r31              = rsq31*rinv31;
 580
 581             /* EWALD ELECTROSTATICS */
 582
 583             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 584             ewrt             = r31*ewtabscale;
 585             ewitab           = ewrt;
 586             eweps            = ewrt-ewitab;
 587             ewitab           = 4*ewitab;
 588             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 589             velec            = qq31*((rinv31-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 590             felec            = qq31*rinv31*(rinvsq31-felec);
 591
 592             /* Update potential sums from outer loop */
 593             velecsum        += velec;
 594
 595             fscal            = felec;
 596
 597             /* Calculate temporary vectorial force */
 598             tx               = fscal*dx31;
 599             ty               = fscal*dy31;
 600             tz               = fscal*dz31;
 601
 602             /* Update vectorial force */
 603             fix3            += tx;
 604             fiy3            += ty;
 605             fiz3            += tz;
 606             f[j_coord_offset+DIM*1+XX] -= tx;
 607             f[j_coord_offset+DIM*1+YY] -= ty;
 608             f[j_coord_offset+DIM*1+ZZ] -= tz;
 609
 610             }
 611
 612             /**************************
 613              * CALCULATE INTERACTIONS *
 614              **************************/
 615
 616             if (rsq32<rcutoff2)
 617             {
 618
 619             r32              = rsq32*rinv32;
 620
 621             /* EWALD ELECTROSTATICS */
 622
 623             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 624             ewrt             = r32*ewtabscale;
 625             ewitab           = ewrt;
 626             eweps            = ewrt-ewitab;
 627             ewitab           = 4*ewitab;
 628             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 629             velec            = qq32*((rinv32-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 630             felec            = qq32*rinv32*(rinvsq32-felec);
 631
 632             /* Update potential sums from outer loop */
 633             velecsum        += velec;
 634
 635             fscal            = felec;
 636
 637             /* Calculate temporary vectorial force */
 638             tx               = fscal*dx32;
 639             ty               = fscal*dy32;
 640             tz               = fscal*dz32;
 641
 642             /* Update vectorial force */
 643             fix3            += tx;
 644             fiy3            += ty;
 645             fiz3            += tz;
 646             f[j_coord_offset+DIM*2+XX] -= tx;
 647             f[j_coord_offset+DIM*2+YY] -= ty;
 648             f[j_coord_offset+DIM*2+ZZ] -= tz;
 649
 650             }
 651
 652             /**************************
 653              * CALCULATE INTERACTIONS *
 654              **************************/
 655
 656             if (rsq33<rcutoff2)
 657             {
 658
 659             r33              = rsq33*rinv33;
 660
 661             /* EWALD ELECTROSTATICS */
 662
 663             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 664             ewrt             = r33*ewtabscale;
 665             ewitab           = ewrt;
 666             eweps            = ewrt-ewitab;
 667             ewitab           = 4*ewitab;
 668             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 669             velec            = qq33*((rinv33-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 670             felec            = qq33*rinv33*(rinvsq33-felec);
 671
 672             /* Update potential sums from outer loop */
 673             velecsum        += velec;
 674
 675             fscal            = felec;
 676
 677             /* Calculate temporary vectorial force */
 678             tx               = fscal*dx33;
 679             ty               = fscal*dy33;
 680             tz               = fscal*dz33;
 681
 682             /* Update vectorial force */
 683             fix3            += tx;
 684             fiy3            += ty;
 685             fiz3            += tz;
 686             f[j_coord_offset+DIM*3+XX] -= tx;
 687             f[j_coord_offset+DIM*3+YY] -= ty;
 688             f[j_coord_offset+DIM*3+ZZ] -= tz;
 689
 690             }
 691
 692             /* Inner loop uses 406 flops */
 693         }
 694         /* End of innermost loop */
 695
 696         tx = ty = tz = 0;
 697         f[i_coord_offset+DIM*0+XX] += fix0;
 698         f[i_coord_offset+DIM*0+YY] += fiy0;
 699         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 700         tx                         += fix0;
 701         ty                         += fiy0;
 702         tz                         += fiz0;
 703         f[i_coord_offset+DIM*1+XX] += fix1;
 704         f[i_coord_offset+DIM*1+YY] += fiy1;
 705         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 706         tx                         += fix1;
 707         ty                         += fiy1;
 708         tz                         += fiz1;
 709         f[i_coord_offset+DIM*2+XX] += fix2;
 710         f[i_coord_offset+DIM*2+YY] += fiy2;
 711         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 712         tx                         += fix2;
 713         ty                         += fiy2;
 714         tz                         += fiz2;
 715         f[i_coord_offset+DIM*3+XX] += fix3;
 716         f[i_coord_offset+DIM*3+YY] += fiy3;
 717         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 718         tx                         += fix3;
 719         ty                         += fiy3;
 720         tz                         += fiz3;
 721         fshift[i_shift_offset+XX]  += tx;
 722         fshift[i_shift_offset+YY]  += ty;
 723         fshift[i_shift_offset+ZZ]  += tz;
 724
 725         ggid                        = gid[iidx];
 726         /* Update potential energies */
 727         kernel_data->energygrp_elec[ggid] += velecsum;
 728         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 729
 730         /* Increment number of inner iterations */
 731         inneriter                  += j_index_end - j_index_start;
 732
 733         /* Outer loop uses 41 flops */
 734     }
 735
 736     /* Increment number of outer iterations */
 737     outeriter        += nri;
 738
 739     /* Update outer/inner flops */
 740
 741     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*406);
 742 }
 743 /*
 744  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_c
 745  * Electrostatics interaction: Ewald
 746  * VdW interaction:            LennardJones
 747  * Geometry:                   Water4-Water4
 748  * Calculate force/pot:        Force
 749  */
 750 void
 751 nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_c
 752                     (t_nblist                    * gmx_restrict       nlist,
 753                      rvec                        * gmx_restrict          xx,
 754                      rvec                        * gmx_restrict          ff,
 755                      t_forcerec                  * gmx_restrict          fr,
 756                      t_mdatoms                   * gmx_restrict     mdatoms,
 757                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 758                      t_nrnb                      * gmx_restrict        nrnb)
 759 {
 760     int              i_shift_offset,i_coord_offset,j_coord_offset;
 761     int              j_index_start,j_index_end;
 762     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 763     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 764     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 765     real             *shiftvec,*fshift,*x,*f;
 766     int              vdwioffset0;
 767     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 768     int              vdwioffset1;
 769     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 770     int              vdwioffset2;
 771     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 772     int              vdwioffset3;
 773     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 774     int              vdwjidx0;
 775     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 776     int              vdwjidx1;
 777     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 778     int              vdwjidx2;
 779     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 780     int              vdwjidx3;
 781     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 782     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 783     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 784     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 785     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 786     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 787     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 788     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 789     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 790     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 791     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 792     real             velec,felec,velecsum,facel,crf,krf,krf2;
 793     real             *charge;
 794     int              nvdwtype;
 795     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 796     int              *vdwtype;
 797     real             *vdwparam;
 798     int              ewitab;
 799     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 800     real             *ewtab;
 801
 802     x                = xx[0];
 803     f                = ff[0];
 804
 805     nri              = nlist->nri;
 806     iinr             = nlist->iinr;
 807     jindex           = nlist->jindex;
 808     jjnr             = nlist->jjnr;
 809     shiftidx         = nlist->shift;
 810     gid              = nlist->gid;
 811     shiftvec         = fr->shift_vec[0];
 812     fshift           = fr->fshift[0];
 813     facel            = fr->epsfac;
 814     charge           = mdatoms->chargeA;
 815     nvdwtype         = fr->ntype;
 816     vdwparam         = fr->nbfp;
 817     vdwtype          = mdatoms->typeA;
 818
 819     sh_ewald         = fr->ic->sh_ewald;
 820     ewtab            = fr->ic->tabq_coul_F;
 821     ewtabscale       = fr->ic->tabq_scale;
 822     ewtabhalfspace   = 0.5/ewtabscale;
 823
 824     /* Setup water-specific parameters */
 825     inr              = nlist->iinr[0];
 826     iq1              = facel*charge[inr+1];
 827     iq2              = facel*charge[inr+2];
 828     iq3              = facel*charge[inr+3];
 829     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 830
 831     jq1              = charge[inr+1];
 832     jq2              = charge[inr+2];
 833     jq3              = charge[inr+3];
 834     vdwjidx0         = 2*vdwtype[inr+0];
 835     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 836     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 837     qq11             = iq1*jq1;
 838     qq12             = iq1*jq2;
 839     qq13             = iq1*jq3;
 840     qq21             = iq2*jq1;
 841     qq22             = iq2*jq2;
 842     qq23             = iq2*jq3;
 843     qq31             = iq3*jq1;
 844     qq32             = iq3*jq2;
 845     qq33             = iq3*jq3;
 846
 847     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 848     rcutoff          = fr->rcoulomb;
 849     rcutoff2         = rcutoff*rcutoff;
 850
 851     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 852     rvdw             = fr->rvdw;
 853
 854     outeriter        = 0;
 855     inneriter        = 0;
 856
 857     /* Start outer loop over neighborlists */
 858     for(iidx=0; iidx<nri; iidx++)
 859     {
 860         /* Load shift vector for this list */
 861         i_shift_offset   = DIM*shiftidx[iidx];
 862         shX              = shiftvec[i_shift_offset+XX];
 863         shY              = shiftvec[i_shift_offset+YY];
 864         shZ              = shiftvec[i_shift_offset+ZZ];
 865
 866         /* Load limits for loop over neighbors */
 867         j_index_start    = jindex[iidx];
 868         j_index_end      = jindex[iidx+1];
 869
 870         /* Get outer coordinate index */
 871         inr              = iinr[iidx];
 872         i_coord_offset   = DIM*inr;
 873
 874         /* Load i particle coords and add shift vector */
 875         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 876         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 877         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 878         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 879         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 880         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 881         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 882         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 883         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 884         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 885         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 886         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 887
 888         fix0             = 0.0;
 889         fiy0             = 0.0;
 890         fiz0             = 0.0;
 891         fix1             = 0.0;
 892         fiy1             = 0.0;
 893         fiz1             = 0.0;
 894         fix2             = 0.0;
 895         fiy2             = 0.0;
 896         fiz2             = 0.0;
 897         fix3             = 0.0;
 898         fiy3             = 0.0;
 899         fiz3             = 0.0;
 900
 901         /* Start inner kernel loop */
 902         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 903         {
 904             /* Get j neighbor index, and coordinate index */
 905             jnr              = jjnr[jidx];
 906             j_coord_offset   = DIM*jnr;
 907
 908             /* load j atom coordinates */
 909             jx0              = x[j_coord_offset+DIM*0+XX];
 910             jy0              = x[j_coord_offset+DIM*0+YY];
 911             jz0              = x[j_coord_offset+DIM*0+ZZ];
 912             jx1              = x[j_coord_offset+DIM*1+XX];
 913             jy1              = x[j_coord_offset+DIM*1+YY];
 914             jz1              = x[j_coord_offset+DIM*1+ZZ];
 915             jx2              = x[j_coord_offset+DIM*2+XX];
 916             jy2              = x[j_coord_offset+DIM*2+YY];
 917             jz2              = x[j_coord_offset+DIM*2+ZZ];
 918             jx3              = x[j_coord_offset+DIM*3+XX];
 919             jy3              = x[j_coord_offset+DIM*3+YY];
 920             jz3              = x[j_coord_offset+DIM*3+ZZ];
 921
 922             /* Calculate displacement vector */
 923             dx00             = ix0 - jx0;
 924             dy00             = iy0 - jy0;
 925             dz00             = iz0 - jz0;
 926             dx11             = ix1 - jx1;
 927             dy11             = iy1 - jy1;
 928             dz11             = iz1 - jz1;
 929             dx12             = ix1 - jx2;
 930             dy12             = iy1 - jy2;
 931             dz12             = iz1 - jz2;
 932             dx13             = ix1 - jx3;
 933             dy13             = iy1 - jy3;
 934             dz13             = iz1 - jz3;
 935             dx21             = ix2 - jx1;
 936             dy21             = iy2 - jy1;
 937             dz21             = iz2 - jz1;
 938             dx22             = ix2 - jx2;
 939             dy22             = iy2 - jy2;
 940             dz22             = iz2 - jz2;
 941             dx23             = ix2 - jx3;
 942             dy23             = iy2 - jy3;
 943             dz23             = iz2 - jz3;
 944             dx31             = ix3 - jx1;
 945             dy31             = iy3 - jy1;
 946             dz31             = iz3 - jz1;
 947             dx32             = ix3 - jx2;
 948             dy32             = iy3 - jy2;
 949             dz32             = iz3 - jz2;
 950             dx33             = ix3 - jx3;
 951             dy33             = iy3 - jy3;
 952             dz33             = iz3 - jz3;
 953
 954             /* Calculate squared distance and things based on it */
 955             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 956             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 957             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 958             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 959             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 960             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 961             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 962             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 963             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 964             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 965
 966             rinv11           = gmx_invsqrt(rsq11);
 967             rinv12           = gmx_invsqrt(rsq12);
 968             rinv13           = gmx_invsqrt(rsq13);
 969             rinv21           = gmx_invsqrt(rsq21);
 970             rinv22           = gmx_invsqrt(rsq22);
 971             rinv23           = gmx_invsqrt(rsq23);
 972             rinv31           = gmx_invsqrt(rsq31);
 973             rinv32           = gmx_invsqrt(rsq32);
 974             rinv33           = gmx_invsqrt(rsq33);
 975
 976             rinvsq00         = 1.0/rsq00;
 977             rinvsq11         = rinv11*rinv11;
 978             rinvsq12         = rinv12*rinv12;
 979             rinvsq13         = rinv13*rinv13;
 980             rinvsq21         = rinv21*rinv21;
 981             rinvsq22         = rinv22*rinv22;
 982             rinvsq23         = rinv23*rinv23;
 983             rinvsq31         = rinv31*rinv31;
 984             rinvsq32         = rinv32*rinv32;
 985             rinvsq33         = rinv33*rinv33;
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             if (rsq00<rcutoff2)
 992             {
 993
 994             /* LENNARD-JONES DISPERSION/REPULSION */
 995
 996             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 997             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 998
 999             fscal            = fvdw;
1000
1001             /* Calculate temporary vectorial force */
1002             tx               = fscal*dx00;
1003             ty               = fscal*dy00;
1004             tz               = fscal*dz00;
1005
1006             /* Update vectorial force */
1007             fix0            += tx;
1008             fiy0            += ty;
1009             fiz0            += tz;
1010             f[j_coord_offset+DIM*0+XX] -= tx;
1011             f[j_coord_offset+DIM*0+YY] -= ty;
1012             f[j_coord_offset+DIM*0+ZZ] -= tz;
1013
1014             }
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             if (rsq11<rcutoff2)
1021             {
1022
1023             r11              = rsq11*rinv11;
1024
1025             /* EWALD ELECTROSTATICS */
1026
1027             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028             ewrt             = r11*ewtabscale;
1029             ewitab           = ewrt;
1030             eweps            = ewrt-ewitab;
1031             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1032             felec            = qq11*rinv11*(rinvsq11-felec);
1033
1034             fscal            = felec;
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = fscal*dx11;
1038             ty               = fscal*dy11;
1039             tz               = fscal*dz11;
1040
1041             /* Update vectorial force */
1042             fix1            += tx;
1043             fiy1            += ty;
1044             fiz1            += tz;
1045             f[j_coord_offset+DIM*1+XX] -= tx;
1046             f[j_coord_offset+DIM*1+YY] -= ty;
1047             f[j_coord_offset+DIM*1+ZZ] -= tz;
1048
1049             }
1050
1051             /**************************
1052              * CALCULATE INTERACTIONS *
1053              **************************/
1054
1055             if (rsq12<rcutoff2)
1056             {
1057
1058             r12              = rsq12*rinv12;
1059
1060             /* EWALD ELECTROSTATICS */
1061
1062             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1063             ewrt             = r12*ewtabscale;
1064             ewitab           = ewrt;
1065             eweps            = ewrt-ewitab;
1066             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1067             felec            = qq12*rinv12*(rinvsq12-felec);
1068
1069             fscal            = felec;
1070
1071             /* Calculate temporary vectorial force */
1072             tx               = fscal*dx12;
1073             ty               = fscal*dy12;
1074             tz               = fscal*dz12;
1075
1076             /* Update vectorial force */
1077             fix1            += tx;
1078             fiy1            += ty;
1079             fiz1            += tz;
1080             f[j_coord_offset+DIM*2+XX] -= tx;
1081             f[j_coord_offset+DIM*2+YY] -= ty;
1082             f[j_coord_offset+DIM*2+ZZ] -= tz;
1083
1084             }
1085
1086             /**************************
1087              * CALCULATE INTERACTIONS *
1088              **************************/
1089
1090             if (rsq13<rcutoff2)
1091             {
1092
1093             r13              = rsq13*rinv13;
1094
1095             /* EWALD ELECTROSTATICS */
1096
1097             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1098             ewrt             = r13*ewtabscale;
1099             ewitab           = ewrt;
1100             eweps            = ewrt-ewitab;
1101             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1102             felec            = qq13*rinv13*(rinvsq13-felec);
1103
1104             fscal            = felec;
1105
1106             /* Calculate temporary vectorial force */
1107             tx               = fscal*dx13;
1108             ty               = fscal*dy13;
1109             tz               = fscal*dz13;
1110
1111             /* Update vectorial force */
1112             fix1            += tx;
1113             fiy1            += ty;
1114             fiz1            += tz;
1115             f[j_coord_offset+DIM*3+XX] -= tx;
1116             f[j_coord_offset+DIM*3+YY] -= ty;
1117             f[j_coord_offset+DIM*3+ZZ] -= tz;
1118
1119             }
1120
1121             /**************************
1122              * CALCULATE INTERACTIONS *
1123              **************************/
1124
1125             if (rsq21<rcutoff2)
1126             {
1127
1128             r21              = rsq21*rinv21;
1129
1130             /* EWALD ELECTROSTATICS */
1131
1132             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1133             ewrt             = r21*ewtabscale;
1134             ewitab           = ewrt;
1135             eweps            = ewrt-ewitab;
1136             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1137             felec            = qq21*rinv21*(rinvsq21-felec);
1138
1139             fscal            = felec;
1140
1141             /* Calculate temporary vectorial force */
1142             tx               = fscal*dx21;
1143             ty               = fscal*dy21;
1144             tz               = fscal*dz21;
1145
1146             /* Update vectorial force */
1147             fix2            += tx;
1148             fiy2            += ty;
1149             fiz2            += tz;
1150             f[j_coord_offset+DIM*1+XX] -= tx;
1151             f[j_coord_offset+DIM*1+YY] -= ty;
1152             f[j_coord_offset+DIM*1+ZZ] -= tz;
1153
1154             }
1155
1156             /**************************
1157              * CALCULATE INTERACTIONS *
1158              **************************/
1159
1160             if (rsq22<rcutoff2)
1161             {
1162
1163             r22              = rsq22*rinv22;
1164
1165             /* EWALD ELECTROSTATICS */
1166
1167             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1168             ewrt             = r22*ewtabscale;
1169             ewitab           = ewrt;
1170             eweps            = ewrt-ewitab;
1171             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1172             felec            = qq22*rinv22*(rinvsq22-felec);
1173
1174             fscal            = felec;
1175
1176             /* Calculate temporary vectorial force */
1177             tx               = fscal*dx22;
1178             ty               = fscal*dy22;
1179             tz               = fscal*dz22;
1180
1181             /* Update vectorial force */
1182             fix2            += tx;
1183             fiy2            += ty;
1184             fiz2            += tz;
1185             f[j_coord_offset+DIM*2+XX] -= tx;
1186             f[j_coord_offset+DIM*2+YY] -= ty;
1187             f[j_coord_offset+DIM*2+ZZ] -= tz;
1188
1189             }
1190
1191             /**************************
1192              * CALCULATE INTERACTIONS *
1193              **************************/
1194
1195             if (rsq23<rcutoff2)
1196             {
1197
1198             r23              = rsq23*rinv23;
1199
1200             /* EWALD ELECTROSTATICS */
1201
1202             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1203             ewrt             = r23*ewtabscale;
1204             ewitab           = ewrt;
1205             eweps            = ewrt-ewitab;
1206             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1207             felec            = qq23*rinv23*(rinvsq23-felec);
1208
1209             fscal            = felec;
1210
1211             /* Calculate temporary vectorial force */
1212             tx               = fscal*dx23;
1213             ty               = fscal*dy23;
1214             tz               = fscal*dz23;
1215
1216             /* Update vectorial force */
1217             fix2            += tx;
1218             fiy2            += ty;
1219             fiz2            += tz;
1220             f[j_coord_offset+DIM*3+XX] -= tx;
1221             f[j_coord_offset+DIM*3+YY] -= ty;
1222             f[j_coord_offset+DIM*3+ZZ] -= tz;
1223
1224             }
1225
1226             /**************************
1227              * CALCULATE INTERACTIONS *
1228              **************************/
1229
1230             if (rsq31<rcutoff2)
1231             {
1232
1233             r31              = rsq31*rinv31;
1234
1235             /* EWALD ELECTROSTATICS */
1236
1237             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1238             ewrt             = r31*ewtabscale;
1239             ewitab           = ewrt;
1240             eweps            = ewrt-ewitab;
1241             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1242             felec            = qq31*rinv31*(rinvsq31-felec);
1243
1244             fscal            = felec;
1245
1246             /* Calculate temporary vectorial force */
1247             tx               = fscal*dx31;
1248             ty               = fscal*dy31;
1249             tz               = fscal*dz31;
1250
1251             /* Update vectorial force */
1252             fix3            += tx;
1253             fiy3            += ty;
1254             fiz3            += tz;
1255             f[j_coord_offset+DIM*1+XX] -= tx;
1256             f[j_coord_offset+DIM*1+YY] -= ty;
1257             f[j_coord_offset+DIM*1+ZZ] -= tz;
1258
1259             }
1260
1261             /**************************
1262              * CALCULATE INTERACTIONS *
1263              **************************/
1264
1265             if (rsq32<rcutoff2)
1266             {
1267
1268             r32              = rsq32*rinv32;
1269
1270             /* EWALD ELECTROSTATICS */
1271
1272             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1273             ewrt             = r32*ewtabscale;
1274             ewitab           = ewrt;
1275             eweps            = ewrt-ewitab;
1276             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1277             felec            = qq32*rinv32*(rinvsq32-felec);
1278
1279             fscal            = felec;
1280
1281             /* Calculate temporary vectorial force */
1282             tx               = fscal*dx32;
1283             ty               = fscal*dy32;
1284             tz               = fscal*dz32;
1285
1286             /* Update vectorial force */
1287             fix3            += tx;
1288             fiy3            += ty;
1289             fiz3            += tz;
1290             f[j_coord_offset+DIM*2+XX] -= tx;
1291             f[j_coord_offset+DIM*2+YY] -= ty;
1292             f[j_coord_offset+DIM*2+ZZ] -= tz;
1293
1294             }
1295
1296             /**************************
1297              * CALCULATE INTERACTIONS *
1298              **************************/
1299
1300             if (rsq33<rcutoff2)
1301             {
1302
1303             r33              = rsq33*rinv33;
1304
1305             /* EWALD ELECTROSTATICS */
1306
1307             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1308             ewrt             = r33*ewtabscale;
1309             ewitab           = ewrt;
1310             eweps            = ewrt-ewitab;
1311             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1312             felec            = qq33*rinv33*(rinvsq33-felec);
1313
1314             fscal            = felec;
1315
1316             /* Calculate temporary vectorial force */
1317             tx               = fscal*dx33;
1318             ty               = fscal*dy33;
1319             tz               = fscal*dz33;
1320
1321             /* Update vectorial force */
1322             fix3            += tx;
1323             fiy3            += ty;
1324             fiz3            += tz;
1325             f[j_coord_offset+DIM*3+XX] -= tx;
1326             f[j_coord_offset+DIM*3+YY] -= ty;
1327             f[j_coord_offset+DIM*3+ZZ] -= tz;
1328
1329             }
1330
1331             /* Inner loop uses 324 flops */
1332         }
1333         /* End of innermost loop */
1334
1335         tx = ty = tz = 0;
1336         f[i_coord_offset+DIM*0+XX] += fix0;
1337         f[i_coord_offset+DIM*0+YY] += fiy0;
1338         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1339         tx                         += fix0;
1340         ty                         += fiy0;
1341         tz                         += fiz0;
1342         f[i_coord_offset+DIM*1+XX] += fix1;
1343         f[i_coord_offset+DIM*1+YY] += fiy1;
1344         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1345         tx                         += fix1;
1346         ty                         += fiy1;
1347         tz                         += fiz1;
1348         f[i_coord_offset+DIM*2+XX] += fix2;
1349         f[i_coord_offset+DIM*2+YY] += fiy2;
1350         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1351         tx                         += fix2;
1352         ty                         += fiy2;
1353         tz                         += fiz2;
1354         f[i_coord_offset+DIM*3+XX] += fix3;
1355         f[i_coord_offset+DIM*3+YY] += fiy3;
1356         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1357         tx                         += fix3;
1358         ty                         += fiy3;
1359         tz                         += fiz3;
1360         fshift[i_shift_offset+XX]  += tx;
1361         fshift[i_shift_offset+YY]  += ty;
1362         fshift[i_shift_offset+ZZ]  += tz;
1363
1364         /* Increment number of inner iterations */
1365         inneriter                  += j_index_end - j_index_start;
1366
1367         /* Outer loop uses 39 flops */
1368     }
1369
1370     /* Increment number of outer iterations */
1371     outeriter        += nri;
1372
1373     /* Update outer/inner flops */
1374
1375     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*324);
1376 }