src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJEw_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJEw_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     real             c6grid_00;
 105     real             c6grid_11;
 106     real             c6grid_12;
 107     real             c6grid_13;
 108     real             c6grid_21;
 109     real             c6grid_22;
 110     real             c6grid_23;
 111     real             c6grid_31;
 112     real             c6grid_32;
 113     real             c6grid_33;
 114     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 115     real             *vdwgridparam;
 116     int              ewitab;
 117     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 118     real             *ewtab;
 119
 120     x                = xx[0];
 121     f                = ff[0];
 122
 123     nri              = nlist->nri;
 124     iinr             = nlist->iinr;
 125     jindex           = nlist->jindex;
 126     jjnr             = nlist->jjnr;
 127     shiftidx         = nlist->shift;
 128     gid              = nlist->gid;
 129     shiftvec         = fr->shift_vec[0];
 130     fshift           = fr->fshift[0];
 131     facel            = fr->epsfac;
 132     charge           = mdatoms->chargeA;
 133     nvdwtype         = fr->ntype;
 134     vdwparam         = fr->nbfp;
 135     vdwtype          = mdatoms->typeA;
 136     vdwgridparam     = fr->ljpme_c6grid;
 137     ewclj            = fr->ewaldcoeff_lj;
 138     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 139     ewclj2           = ewclj*ewclj;
 140     ewclj6           = ewclj2*ewclj2*ewclj2;
 141
 142     sh_ewald         = fr->ic->sh_ewald;
 143     ewtab            = fr->ic->tabq_coul_FDV0;
 144     ewtabscale       = fr->ic->tabq_scale;
 145     ewtabhalfspace   = 0.5/ewtabscale;
 146
 147     /* Setup water-specific parameters */
 148     inr              = nlist->iinr[0];
 149     iq1              = facel*charge[inr+1];
 150     iq2              = facel*charge[inr+2];
 151     iq3              = facel*charge[inr+3];
 152     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 153
 154     jq1              = charge[inr+1];
 155     jq2              = charge[inr+2];
 156     jq3              = charge[inr+3];
 157     vdwjidx0         = 2*vdwtype[inr+0];
 158     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 159     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 160     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 161     qq11             = iq1*jq1;
 162     qq12             = iq1*jq2;
 163     qq13             = iq1*jq3;
 164     qq21             = iq2*jq1;
 165     qq22             = iq2*jq2;
 166     qq23             = iq2*jq3;
 167     qq31             = iq3*jq1;
 168     qq32             = iq3*jq2;
 169     qq33             = iq3*jq3;
 170
 171     outeriter        = 0;
 172     inneriter        = 0;
 173
 174     /* Start outer loop over neighborlists */
 175     for(iidx=0; iidx<nri; iidx++)
 176     {
 177         /* Load shift vector for this list */
 178         i_shift_offset   = DIM*shiftidx[iidx];
 179         shX              = shiftvec[i_shift_offset+XX];
 180         shY              = shiftvec[i_shift_offset+YY];
 181         shZ              = shiftvec[i_shift_offset+ZZ];
 182
 183         /* Load limits for loop over neighbors */
 184         j_index_start    = jindex[iidx];
 185         j_index_end      = jindex[iidx+1];
 186
 187         /* Get outer coordinate index */
 188         inr              = iinr[iidx];
 189         i_coord_offset   = DIM*inr;
 190
 191         /* Load i particle coords and add shift vector */
 192         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 193         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 194         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 195         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 196         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 197         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 198         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 199         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 200         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 201         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 202         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 203         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 204
 205         fix0             = 0.0;
 206         fiy0             = 0.0;
 207         fiz0             = 0.0;
 208         fix1             = 0.0;
 209         fiy1             = 0.0;
 210         fiz1             = 0.0;
 211         fix2             = 0.0;
 212         fiy2             = 0.0;
 213         fiz2             = 0.0;
 214         fix3             = 0.0;
 215         fiy3             = 0.0;
 216         fiz3             = 0.0;
 217
 218         /* Reset potential sums */
 219         velecsum         = 0.0;
 220         vvdwsum          = 0.0;
 221
 222         /* Start inner kernel loop */
 223         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 224         {
 225             /* Get j neighbor index, and coordinate index */
 226             jnr              = jjnr[jidx];
 227             j_coord_offset   = DIM*jnr;
 228
 229             /* load j atom coordinates */
 230             jx0              = x[j_coord_offset+DIM*0+XX];
 231             jy0              = x[j_coord_offset+DIM*0+YY];
 232             jz0              = x[j_coord_offset+DIM*0+ZZ];
 233             jx1              = x[j_coord_offset+DIM*1+XX];
 234             jy1              = x[j_coord_offset+DIM*1+YY];
 235             jz1              = x[j_coord_offset+DIM*1+ZZ];
 236             jx2              = x[j_coord_offset+DIM*2+XX];
 237             jy2              = x[j_coord_offset+DIM*2+YY];
 238             jz2              = x[j_coord_offset+DIM*2+ZZ];
 239             jx3              = x[j_coord_offset+DIM*3+XX];
 240             jy3              = x[j_coord_offset+DIM*3+YY];
 241             jz3              = x[j_coord_offset+DIM*3+ZZ];
 242
 243             /* Calculate displacement vector */
 244             dx00             = ix0 - jx0;
 245             dy00             = iy0 - jy0;
 246             dz00             = iz0 - jz0;
 247             dx11             = ix1 - jx1;
 248             dy11             = iy1 - jy1;
 249             dz11             = iz1 - jz1;
 250             dx12             = ix1 - jx2;
 251             dy12             = iy1 - jy2;
 252             dz12             = iz1 - jz2;
 253             dx13             = ix1 - jx3;
 254             dy13             = iy1 - jy3;
 255             dz13             = iz1 - jz3;
 256             dx21             = ix2 - jx1;
 257             dy21             = iy2 - jy1;
 258             dz21             = iz2 - jz1;
 259             dx22             = ix2 - jx2;
 260             dy22             = iy2 - jy2;
 261             dz22             = iz2 - jz2;
 262             dx23             = ix2 - jx3;
 263             dy23             = iy2 - jy3;
 264             dz23             = iz2 - jz3;
 265             dx31             = ix3 - jx1;
 266             dy31             = iy3 - jy1;
 267             dz31             = iz3 - jz1;
 268             dx32             = ix3 - jx2;
 269             dy32             = iy3 - jy2;
 270             dz32             = iz3 - jz2;
 271             dx33             = ix3 - jx3;
 272             dy33             = iy3 - jy3;
 273             dz33             = iz3 - jz3;
 274
 275             /* Calculate squared distance and things based on it */
 276             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 277             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 278             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 279             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 280             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 281             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 282             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 283             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 284             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 285             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 286
 287             rinv00           = gmx_invsqrt(rsq00);
 288             rinv11           = gmx_invsqrt(rsq11);
 289             rinv12           = gmx_invsqrt(rsq12);
 290             rinv13           = gmx_invsqrt(rsq13);
 291             rinv21           = gmx_invsqrt(rsq21);
 292             rinv22           = gmx_invsqrt(rsq22);
 293             rinv23           = gmx_invsqrt(rsq23);
 294             rinv31           = gmx_invsqrt(rsq31);
 295             rinv32           = gmx_invsqrt(rsq32);
 296             rinv33           = gmx_invsqrt(rsq33);
 297
 298             rinvsq00         = rinv00*rinv00;
 299             rinvsq11         = rinv11*rinv11;
 300             rinvsq12         = rinv12*rinv12;
 301             rinvsq13         = rinv13*rinv13;
 302             rinvsq21         = rinv21*rinv21;
 303             rinvsq22         = rinv22*rinv22;
 304             rinvsq23         = rinv23*rinv23;
 305             rinvsq31         = rinv31*rinv31;
 306             rinvsq32         = rinv32*rinv32;
 307             rinvsq33         = rinv33*rinv33;
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             r00              = rsq00*rinv00;
 314
 315             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 316             ewcljrsq         = ewclj2*rsq00;
 317             exponent         = exp(-ewcljrsq);
 318             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 319             vvdw6            = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
 320             vvdw12           = c12_00*rinvsix*rinvsix;
 321             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 322             fvdw             = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 323
 324             /* Update potential sums from outer loop */
 325             vvdwsum         += vvdw;
 326
 327             fscal            = fvdw;
 328
 329             /* Calculate temporary vectorial force */
 330             tx               = fscal*dx00;
 331             ty               = fscal*dy00;
 332             tz               = fscal*dz00;
 333
 334             /* Update vectorial force */
 335             fix0            += tx;
 336             fiy0            += ty;
 337             fiz0            += tz;
 338             f[j_coord_offset+DIM*0+XX] -= tx;
 339             f[j_coord_offset+DIM*0+YY] -= ty;
 340             f[j_coord_offset+DIM*0+ZZ] -= tz;
 341
 342             /**************************
 343              * CALCULATE INTERACTIONS *
 344              **************************/
 345
 346             r11              = rsq11*rinv11;
 347
 348             /* EWALD ELECTROSTATICS */
 349
 350             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 351             ewrt             = r11*ewtabscale;
 352             ewitab           = ewrt;
 353             eweps            = ewrt-ewitab;
 354             ewitab           = 4*ewitab;
 355             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 356             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 357             felec            = qq11*rinv11*(rinvsq11-felec);
 358
 359             /* Update potential sums from outer loop */
 360             velecsum        += velec;
 361
 362             fscal            = felec;
 363
 364             /* Calculate temporary vectorial force */
 365             tx               = fscal*dx11;
 366             ty               = fscal*dy11;
 367             tz               = fscal*dz11;
 368
 369             /* Update vectorial force */
 370             fix1            += tx;
 371             fiy1            += ty;
 372             fiz1            += tz;
 373             f[j_coord_offset+DIM*1+XX] -= tx;
 374             f[j_coord_offset+DIM*1+YY] -= ty;
 375             f[j_coord_offset+DIM*1+ZZ] -= tz;
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             r12              = rsq12*rinv12;
 382
 383             /* EWALD ELECTROSTATICS */
 384
 385             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 386             ewrt             = r12*ewtabscale;
 387             ewitab           = ewrt;
 388             eweps            = ewrt-ewitab;
 389             ewitab           = 4*ewitab;
 390             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 391             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 392             felec            = qq12*rinv12*(rinvsq12-felec);
 393
 394             /* Update potential sums from outer loop */
 395             velecsum        += velec;
 396
 397             fscal            = felec;
 398
 399             /* Calculate temporary vectorial force */
 400             tx               = fscal*dx12;
 401             ty               = fscal*dy12;
 402             tz               = fscal*dz12;
 403
 404             /* Update vectorial force */
 405             fix1            += tx;
 406             fiy1            += ty;
 407             fiz1            += tz;
 408             f[j_coord_offset+DIM*2+XX] -= tx;
 409             f[j_coord_offset+DIM*2+YY] -= ty;
 410             f[j_coord_offset+DIM*2+ZZ] -= tz;
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             r13              = rsq13*rinv13;
 417
 418             /* EWALD ELECTROSTATICS */
 419
 420             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 421             ewrt             = r13*ewtabscale;
 422             ewitab           = ewrt;
 423             eweps            = ewrt-ewitab;
 424             ewitab           = 4*ewitab;
 425             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 426             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 427             felec            = qq13*rinv13*(rinvsq13-felec);
 428
 429             /* Update potential sums from outer loop */
 430             velecsum        += velec;
 431
 432             fscal            = felec;
 433
 434             /* Calculate temporary vectorial force */
 435             tx               = fscal*dx13;
 436             ty               = fscal*dy13;
 437             tz               = fscal*dz13;
 438
 439             /* Update vectorial force */
 440             fix1            += tx;
 441             fiy1            += ty;
 442             fiz1            += tz;
 443             f[j_coord_offset+DIM*3+XX] -= tx;
 444             f[j_coord_offset+DIM*3+YY] -= ty;
 445             f[j_coord_offset+DIM*3+ZZ] -= tz;
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             r21              = rsq21*rinv21;
 452
 453             /* EWALD ELECTROSTATICS */
 454
 455             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 456             ewrt             = r21*ewtabscale;
 457             ewitab           = ewrt;
 458             eweps            = ewrt-ewitab;
 459             ewitab           = 4*ewitab;
 460             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 461             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 462             felec            = qq21*rinv21*(rinvsq21-felec);
 463
 464             /* Update potential sums from outer loop */
 465             velecsum        += velec;
 466
 467             fscal            = felec;
 468
 469             /* Calculate temporary vectorial force */
 470             tx               = fscal*dx21;
 471             ty               = fscal*dy21;
 472             tz               = fscal*dz21;
 473
 474             /* Update vectorial force */
 475             fix2            += tx;
 476             fiy2            += ty;
 477             fiz2            += tz;
 478             f[j_coord_offset+DIM*1+XX] -= tx;
 479             f[j_coord_offset+DIM*1+YY] -= ty;
 480             f[j_coord_offset+DIM*1+ZZ] -= tz;
 481
 482             /**************************
 483              * CALCULATE INTERACTIONS *
 484              **************************/
 485
 486             r22              = rsq22*rinv22;
 487
 488             /* EWALD ELECTROSTATICS */
 489
 490             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 491             ewrt             = r22*ewtabscale;
 492             ewitab           = ewrt;
 493             eweps            = ewrt-ewitab;
 494             ewitab           = 4*ewitab;
 495             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 496             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 497             felec            = qq22*rinv22*(rinvsq22-felec);
 498
 499             /* Update potential sums from outer loop */
 500             velecsum        += velec;
 501
 502             fscal            = felec;
 503
 504             /* Calculate temporary vectorial force */
 505             tx               = fscal*dx22;
 506             ty               = fscal*dy22;
 507             tz               = fscal*dz22;
 508
 509             /* Update vectorial force */
 510             fix2            += tx;
 511             fiy2            += ty;
 512             fiz2            += tz;
 513             f[j_coord_offset+DIM*2+XX] -= tx;
 514             f[j_coord_offset+DIM*2+YY] -= ty;
 515             f[j_coord_offset+DIM*2+ZZ] -= tz;
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             r23              = rsq23*rinv23;
 522
 523             /* EWALD ELECTROSTATICS */
 524
 525             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 526             ewrt             = r23*ewtabscale;
 527             ewitab           = ewrt;
 528             eweps            = ewrt-ewitab;
 529             ewitab           = 4*ewitab;
 530             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 531             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 532             felec            = qq23*rinv23*(rinvsq23-felec);
 533
 534             /* Update potential sums from outer loop */
 535             velecsum        += velec;
 536
 537             fscal            = felec;
 538
 539             /* Calculate temporary vectorial force */
 540             tx               = fscal*dx23;
 541             ty               = fscal*dy23;
 542             tz               = fscal*dz23;
 543
 544             /* Update vectorial force */
 545             fix2            += tx;
 546             fiy2            += ty;
 547             fiz2            += tz;
 548             f[j_coord_offset+DIM*3+XX] -= tx;
 549             f[j_coord_offset+DIM*3+YY] -= ty;
 550             f[j_coord_offset+DIM*3+ZZ] -= tz;
 551
 552             /**************************
 553              * CALCULATE INTERACTIONS *
 554              **************************/
 555
 556             r31              = rsq31*rinv31;
 557
 558             /* EWALD ELECTROSTATICS */
 559
 560             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 561             ewrt             = r31*ewtabscale;
 562             ewitab           = ewrt;
 563             eweps            = ewrt-ewitab;
 564             ewitab           = 4*ewitab;
 565             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 566             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 567             felec            = qq31*rinv31*(rinvsq31-felec);
 568
 569             /* Update potential sums from outer loop */
 570             velecsum        += velec;
 571
 572             fscal            = felec;
 573
 574             /* Calculate temporary vectorial force */
 575             tx               = fscal*dx31;
 576             ty               = fscal*dy31;
 577             tz               = fscal*dz31;
 578
 579             /* Update vectorial force */
 580             fix3            += tx;
 581             fiy3            += ty;
 582             fiz3            += tz;
 583             f[j_coord_offset+DIM*1+XX] -= tx;
 584             f[j_coord_offset+DIM*1+YY] -= ty;
 585             f[j_coord_offset+DIM*1+ZZ] -= tz;
 586
 587             /**************************
 588              * CALCULATE INTERACTIONS *
 589              **************************/
 590
 591             r32              = rsq32*rinv32;
 592
 593             /* EWALD ELECTROSTATICS */
 594
 595             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 596             ewrt             = r32*ewtabscale;
 597             ewitab           = ewrt;
 598             eweps            = ewrt-ewitab;
 599             ewitab           = 4*ewitab;
 600             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 601             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 602             felec            = qq32*rinv32*(rinvsq32-felec);
 603
 604             /* Update potential sums from outer loop */
 605             velecsum        += velec;
 606
 607             fscal            = felec;
 608
 609             /* Calculate temporary vectorial force */
 610             tx               = fscal*dx32;
 611             ty               = fscal*dy32;
 612             tz               = fscal*dz32;
 613
 614             /* Update vectorial force */
 615             fix3            += tx;
 616             fiy3            += ty;
 617             fiz3            += tz;
 618             f[j_coord_offset+DIM*2+XX] -= tx;
 619             f[j_coord_offset+DIM*2+YY] -= ty;
 620             f[j_coord_offset+DIM*2+ZZ] -= tz;
 621
 622             /**************************
 623              * CALCULATE INTERACTIONS *
 624              **************************/
 625
 626             r33              = rsq33*rinv33;
 627
 628             /* EWALD ELECTROSTATICS */
 629
 630             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 631             ewrt             = r33*ewtabscale;
 632             ewitab           = ewrt;
 633             eweps            = ewrt-ewitab;
 634             ewitab           = 4*ewitab;
 635             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 636             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 637             felec            = qq33*rinv33*(rinvsq33-felec);
 638
 639             /* Update potential sums from outer loop */
 640             velecsum        += velec;
 641
 642             fscal            = felec;
 643
 644             /* Calculate temporary vectorial force */
 645             tx               = fscal*dx33;
 646             ty               = fscal*dy33;
 647             tz               = fscal*dz33;
 648
 649             /* Update vectorial force */
 650             fix3            += tx;
 651             fiy3            += ty;
 652             fiz3            += tz;
 653             f[j_coord_offset+DIM*3+XX] -= tx;
 654             f[j_coord_offset+DIM*3+YY] -= ty;
 655             f[j_coord_offset+DIM*3+ZZ] -= tz;
 656
 657             /* Inner loop uses 409 flops */
 658         }
 659         /* End of innermost loop */
 660
 661         tx = ty = tz = 0;
 662         f[i_coord_offset+DIM*0+XX] += fix0;
 663         f[i_coord_offset+DIM*0+YY] += fiy0;
 664         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 665         tx                         += fix0;
 666         ty                         += fiy0;
 667         tz                         += fiz0;
 668         f[i_coord_offset+DIM*1+XX] += fix1;
 669         f[i_coord_offset+DIM*1+YY] += fiy1;
 670         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 671         tx                         += fix1;
 672         ty                         += fiy1;
 673         tz                         += fiz1;
 674         f[i_coord_offset+DIM*2+XX] += fix2;
 675         f[i_coord_offset+DIM*2+YY] += fiy2;
 676         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 677         tx                         += fix2;
 678         ty                         += fiy2;
 679         tz                         += fiz2;
 680         f[i_coord_offset+DIM*3+XX] += fix3;
 681         f[i_coord_offset+DIM*3+YY] += fiy3;
 682         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 683         tx                         += fix3;
 684         ty                         += fiy3;
 685         tz                         += fiz3;
 686         fshift[i_shift_offset+XX]  += tx;
 687         fshift[i_shift_offset+YY]  += ty;
 688         fshift[i_shift_offset+ZZ]  += tz;
 689
 690         ggid                        = gid[iidx];
 691         /* Update potential energies */
 692         kernel_data->energygrp_elec[ggid] += velecsum;
 693         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 694
 695         /* Increment number of inner iterations */
 696         inneriter                  += j_index_end - j_index_start;
 697
 698         /* Outer loop uses 41 flops */
 699     }
 700
 701     /* Increment number of outer iterations */
 702     outeriter        += nri;
 703
 704     /* Update outer/inner flops */
 705
 706     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*409);
 707 }
 708 /*
 709  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_c
 710  * Electrostatics interaction: Ewald
 711  * VdW interaction:            LJEwald
 712  * Geometry:                   Water4-Water4
 713  * Calculate force/pot:        Force
 714  */
 715 void
 716 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_c
 717                     (t_nblist                    * gmx_restrict       nlist,
 718                      rvec                        * gmx_restrict          xx,
 719                      rvec                        * gmx_restrict          ff,
 720                      t_forcerec                  * gmx_restrict          fr,
 721                      t_mdatoms                   * gmx_restrict     mdatoms,
 722                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 723                      t_nrnb                      * gmx_restrict        nrnb)
 724 {
 725     int              i_shift_offset,i_coord_offset,j_coord_offset;
 726     int              j_index_start,j_index_end;
 727     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 728     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 729     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 730     real             *shiftvec,*fshift,*x,*f;
 731     int              vdwioffset0;
 732     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 733     int              vdwioffset1;
 734     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 735     int              vdwioffset2;
 736     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 737     int              vdwioffset3;
 738     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 739     int              vdwjidx0;
 740     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 741     int              vdwjidx1;
 742     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 743     int              vdwjidx2;
 744     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 745     int              vdwjidx3;
 746     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 747     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 748     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 749     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 750     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 751     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 752     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 753     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 754     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 755     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 756     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 757     real             velec,felec,velecsum,facel,crf,krf,krf2;
 758     real             *charge;
 759     int              nvdwtype;
 760     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 761     int              *vdwtype;
 762     real             *vdwparam;
 763     real             c6grid_00;
 764     real             c6grid_11;
 765     real             c6grid_12;
 766     real             c6grid_13;
 767     real             c6grid_21;
 768     real             c6grid_22;
 769     real             c6grid_23;
 770     real             c6grid_31;
 771     real             c6grid_32;
 772     real             c6grid_33;
 773     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 774     real             *vdwgridparam;
 775     int              ewitab;
 776     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 777     real             *ewtab;
 778
 779     x                = xx[0];
 780     f                = ff[0];
 781
 782     nri              = nlist->nri;
 783     iinr             = nlist->iinr;
 784     jindex           = nlist->jindex;
 785     jjnr             = nlist->jjnr;
 786     shiftidx         = nlist->shift;
 787     gid              = nlist->gid;
 788     shiftvec         = fr->shift_vec[0];
 789     fshift           = fr->fshift[0];
 790     facel            = fr->epsfac;
 791     charge           = mdatoms->chargeA;
 792     nvdwtype         = fr->ntype;
 793     vdwparam         = fr->nbfp;
 794     vdwtype          = mdatoms->typeA;
 795     vdwgridparam     = fr->ljpme_c6grid;
 796     ewclj            = fr->ewaldcoeff_lj;
 797     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 798     ewclj2           = ewclj*ewclj;
 799     ewclj6           = ewclj2*ewclj2*ewclj2;
 800
 801     sh_ewald         = fr->ic->sh_ewald;
 802     ewtab            = fr->ic->tabq_coul_F;
 803     ewtabscale       = fr->ic->tabq_scale;
 804     ewtabhalfspace   = 0.5/ewtabscale;
 805
 806     /* Setup water-specific parameters */
 807     inr              = nlist->iinr[0];
 808     iq1              = facel*charge[inr+1];
 809     iq2              = facel*charge[inr+2];
 810     iq3              = facel*charge[inr+3];
 811     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 812
 813     jq1              = charge[inr+1];
 814     jq2              = charge[inr+2];
 815     jq3              = charge[inr+3];
 816     vdwjidx0         = 2*vdwtype[inr+0];
 817     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 818     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 819     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 820     qq11             = iq1*jq1;
 821     qq12             = iq1*jq2;
 822     qq13             = iq1*jq3;
 823     qq21             = iq2*jq1;
 824     qq22             = iq2*jq2;
 825     qq23             = iq2*jq3;
 826     qq31             = iq3*jq1;
 827     qq32             = iq3*jq2;
 828     qq33             = iq3*jq3;
 829
 830     outeriter        = 0;
 831     inneriter        = 0;
 832
 833     /* Start outer loop over neighborlists */
 834     for(iidx=0; iidx<nri; iidx++)
 835     {
 836         /* Load shift vector for this list */
 837         i_shift_offset   = DIM*shiftidx[iidx];
 838         shX              = shiftvec[i_shift_offset+XX];
 839         shY              = shiftvec[i_shift_offset+YY];
 840         shZ              = shiftvec[i_shift_offset+ZZ];
 841
 842         /* Load limits for loop over neighbors */
 843         j_index_start    = jindex[iidx];
 844         j_index_end      = jindex[iidx+1];
 845
 846         /* Get outer coordinate index */
 847         inr              = iinr[iidx];
 848         i_coord_offset   = DIM*inr;
 849
 850         /* Load i particle coords and add shift vector */
 851         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 852         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 853         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 854         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 855         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 856         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 857         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 858         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 859         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 860         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 861         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 862         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 863
 864         fix0             = 0.0;
 865         fiy0             = 0.0;
 866         fiz0             = 0.0;
 867         fix1             = 0.0;
 868         fiy1             = 0.0;
 869         fiz1             = 0.0;
 870         fix2             = 0.0;
 871         fiy2             = 0.0;
 872         fiz2             = 0.0;
 873         fix3             = 0.0;
 874         fiy3             = 0.0;
 875         fiz3             = 0.0;
 876
 877         /* Start inner kernel loop */
 878         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 879         {
 880             /* Get j neighbor index, and coordinate index */
 881             jnr              = jjnr[jidx];
 882             j_coord_offset   = DIM*jnr;
 883
 884             /* load j atom coordinates */
 885             jx0              = x[j_coord_offset+DIM*0+XX];
 886             jy0              = x[j_coord_offset+DIM*0+YY];
 887             jz0              = x[j_coord_offset+DIM*0+ZZ];
 888             jx1              = x[j_coord_offset+DIM*1+XX];
 889             jy1              = x[j_coord_offset+DIM*1+YY];
 890             jz1              = x[j_coord_offset+DIM*1+ZZ];
 891             jx2              = x[j_coord_offset+DIM*2+XX];
 892             jy2              = x[j_coord_offset+DIM*2+YY];
 893             jz2              = x[j_coord_offset+DIM*2+ZZ];
 894             jx3              = x[j_coord_offset+DIM*3+XX];
 895             jy3              = x[j_coord_offset+DIM*3+YY];
 896             jz3              = x[j_coord_offset+DIM*3+ZZ];
 897
 898             /* Calculate displacement vector */
 899             dx00             = ix0 - jx0;
 900             dy00             = iy0 - jy0;
 901             dz00             = iz0 - jz0;
 902             dx11             = ix1 - jx1;
 903             dy11             = iy1 - jy1;
 904             dz11             = iz1 - jz1;
 905             dx12             = ix1 - jx2;
 906             dy12             = iy1 - jy2;
 907             dz12             = iz1 - jz2;
 908             dx13             = ix1 - jx3;
 909             dy13             = iy1 - jy3;
 910             dz13             = iz1 - jz3;
 911             dx21             = ix2 - jx1;
 912             dy21             = iy2 - jy1;
 913             dz21             = iz2 - jz1;
 914             dx22             = ix2 - jx2;
 915             dy22             = iy2 - jy2;
 916             dz22             = iz2 - jz2;
 917             dx23             = ix2 - jx3;
 918             dy23             = iy2 - jy3;
 919             dz23             = iz2 - jz3;
 920             dx31             = ix3 - jx1;
 921             dy31             = iy3 - jy1;
 922             dz31             = iz3 - jz1;
 923             dx32             = ix3 - jx2;
 924             dy32             = iy3 - jy2;
 925             dz32             = iz3 - jz2;
 926             dx33             = ix3 - jx3;
 927             dy33             = iy3 - jy3;
 928             dz33             = iz3 - jz3;
 929
 930             /* Calculate squared distance and things based on it */
 931             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 932             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 933             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 934             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 935             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 936             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 937             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 938             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 939             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 940             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 941
 942             rinv00           = gmx_invsqrt(rsq00);
 943             rinv11           = gmx_invsqrt(rsq11);
 944             rinv12           = gmx_invsqrt(rsq12);
 945             rinv13           = gmx_invsqrt(rsq13);
 946             rinv21           = gmx_invsqrt(rsq21);
 947             rinv22           = gmx_invsqrt(rsq22);
 948             rinv23           = gmx_invsqrt(rsq23);
 949             rinv31           = gmx_invsqrt(rsq31);
 950             rinv32           = gmx_invsqrt(rsq32);
 951             rinv33           = gmx_invsqrt(rsq33);
 952
 953             rinvsq00         = rinv00*rinv00;
 954             rinvsq11         = rinv11*rinv11;
 955             rinvsq12         = rinv12*rinv12;
 956             rinvsq13         = rinv13*rinv13;
 957             rinvsq21         = rinv21*rinv21;
 958             rinvsq22         = rinv22*rinv22;
 959             rinvsq23         = rinv23*rinv23;
 960             rinvsq31         = rinv31*rinv31;
 961             rinvsq32         = rinv32*rinv32;
 962             rinvsq33         = rinv33*rinv33;
 963
 964             /**************************
 965              * CALCULATE INTERACTIONS *
 966              **************************/
 967
 968             r00              = rsq00*rinv00;
 969
 970             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 971             ewcljrsq         = ewclj2*rsq00;
 972             exponent         = exp(-ewcljrsq);
 973             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 974             fvdw             = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 975
 976             fscal            = fvdw;
 977
 978             /* Calculate temporary vectorial force */
 979             tx               = fscal*dx00;
 980             ty               = fscal*dy00;
 981             tz               = fscal*dz00;
 982
 983             /* Update vectorial force */
 984             fix0            += tx;
 985             fiy0            += ty;
 986             fiz0            += tz;
 987             f[j_coord_offset+DIM*0+XX] -= tx;
 988             f[j_coord_offset+DIM*0+YY] -= ty;
 989             f[j_coord_offset+DIM*0+ZZ] -= tz;
 990
 991             /**************************
 992              * CALCULATE INTERACTIONS *
 993              **************************/
 994
 995             r11              = rsq11*rinv11;
 996
 997             /* EWALD ELECTROSTATICS */
 998
 999             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1000             ewrt             = r11*ewtabscale;
1001             ewitab           = ewrt;
1002             eweps            = ewrt-ewitab;
1003             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1004             felec            = qq11*rinv11*(rinvsq11-felec);
1005
1006             fscal            = felec;
1007
1008             /* Calculate temporary vectorial force */
1009             tx               = fscal*dx11;
1010             ty               = fscal*dy11;
1011             tz               = fscal*dz11;
1012
1013             /* Update vectorial force */
1014             fix1            += tx;
1015             fiy1            += ty;
1016             fiz1            += tz;
1017             f[j_coord_offset+DIM*1+XX] -= tx;
1018             f[j_coord_offset+DIM*1+YY] -= ty;
1019             f[j_coord_offset+DIM*1+ZZ] -= tz;
1020
1021             /**************************
1022              * CALCULATE INTERACTIONS *
1023              **************************/
1024
1025             r12              = rsq12*rinv12;
1026
1027             /* EWALD ELECTROSTATICS */
1028
1029             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1030             ewrt             = r12*ewtabscale;
1031             ewitab           = ewrt;
1032             eweps            = ewrt-ewitab;
1033             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1034             felec            = qq12*rinv12*(rinvsq12-felec);
1035
1036             fscal            = felec;
1037
1038             /* Calculate temporary vectorial force */
1039             tx               = fscal*dx12;
1040             ty               = fscal*dy12;
1041             tz               = fscal*dz12;
1042
1043             /* Update vectorial force */
1044             fix1            += tx;
1045             fiy1            += ty;
1046             fiz1            += tz;
1047             f[j_coord_offset+DIM*2+XX] -= tx;
1048             f[j_coord_offset+DIM*2+YY] -= ty;
1049             f[j_coord_offset+DIM*2+ZZ] -= tz;
1050
1051             /**************************
1052              * CALCULATE INTERACTIONS *
1053              **************************/
1054
1055             r13              = rsq13*rinv13;
1056
1057             /* EWALD ELECTROSTATICS */
1058
1059             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1060             ewrt             = r13*ewtabscale;
1061             ewitab           = ewrt;
1062             eweps            = ewrt-ewitab;
1063             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1064             felec            = qq13*rinv13*(rinvsq13-felec);
1065
1066             fscal            = felec;
1067
1068             /* Calculate temporary vectorial force */
1069             tx               = fscal*dx13;
1070             ty               = fscal*dy13;
1071             tz               = fscal*dz13;
1072
1073             /* Update vectorial force */
1074             fix1            += tx;
1075             fiy1            += ty;
1076             fiz1            += tz;
1077             f[j_coord_offset+DIM*3+XX] -= tx;
1078             f[j_coord_offset+DIM*3+YY] -= ty;
1079             f[j_coord_offset+DIM*3+ZZ] -= tz;
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             r21              = rsq21*rinv21;
1086
1087             /* EWALD ELECTROSTATICS */
1088
1089             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1090             ewrt             = r21*ewtabscale;
1091             ewitab           = ewrt;
1092             eweps            = ewrt-ewitab;
1093             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1094             felec            = qq21*rinv21*(rinvsq21-felec);
1095
1096             fscal            = felec;
1097
1098             /* Calculate temporary vectorial force */
1099             tx               = fscal*dx21;
1100             ty               = fscal*dy21;
1101             tz               = fscal*dz21;
1102
1103             /* Update vectorial force */
1104             fix2            += tx;
1105             fiy2            += ty;
1106             fiz2            += tz;
1107             f[j_coord_offset+DIM*1+XX] -= tx;
1108             f[j_coord_offset+DIM*1+YY] -= ty;
1109             f[j_coord_offset+DIM*1+ZZ] -= tz;
1110
1111             /**************************
1112              * CALCULATE INTERACTIONS *
1113              **************************/
1114
1115             r22              = rsq22*rinv22;
1116
1117             /* EWALD ELECTROSTATICS */
1118
1119             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1120             ewrt             = r22*ewtabscale;
1121             ewitab           = ewrt;
1122             eweps            = ewrt-ewitab;
1123             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1124             felec            = qq22*rinv22*(rinvsq22-felec);
1125
1126             fscal            = felec;
1127
1128             /* Calculate temporary vectorial force */
1129             tx               = fscal*dx22;
1130             ty               = fscal*dy22;
1131             tz               = fscal*dz22;
1132
1133             /* Update vectorial force */
1134             fix2            += tx;
1135             fiy2            += ty;
1136             fiz2            += tz;
1137             f[j_coord_offset+DIM*2+XX] -= tx;
1138             f[j_coord_offset+DIM*2+YY] -= ty;
1139             f[j_coord_offset+DIM*2+ZZ] -= tz;
1140
1141             /**************************
1142              * CALCULATE INTERACTIONS *
1143              **************************/
1144
1145             r23              = rsq23*rinv23;
1146
1147             /* EWALD ELECTROSTATICS */
1148
1149             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1150             ewrt             = r23*ewtabscale;
1151             ewitab           = ewrt;
1152             eweps            = ewrt-ewitab;
1153             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1154             felec            = qq23*rinv23*(rinvsq23-felec);
1155
1156             fscal            = felec;
1157
1158             /* Calculate temporary vectorial force */
1159             tx               = fscal*dx23;
1160             ty               = fscal*dy23;
1161             tz               = fscal*dz23;
1162
1163             /* Update vectorial force */
1164             fix2            += tx;
1165             fiy2            += ty;
1166             fiz2            += tz;
1167             f[j_coord_offset+DIM*3+XX] -= tx;
1168             f[j_coord_offset+DIM*3+YY] -= ty;
1169             f[j_coord_offset+DIM*3+ZZ] -= tz;
1170
1171             /**************************
1172              * CALCULATE INTERACTIONS *
1173              **************************/
1174
1175             r31              = rsq31*rinv31;
1176
1177             /* EWALD ELECTROSTATICS */
1178
1179             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1180             ewrt             = r31*ewtabscale;
1181             ewitab           = ewrt;
1182             eweps            = ewrt-ewitab;
1183             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1184             felec            = qq31*rinv31*(rinvsq31-felec);
1185
1186             fscal            = felec;
1187
1188             /* Calculate temporary vectorial force */
1189             tx               = fscal*dx31;
1190             ty               = fscal*dy31;
1191             tz               = fscal*dz31;
1192
1193             /* Update vectorial force */
1194             fix3            += tx;
1195             fiy3            += ty;
1196             fiz3            += tz;
1197             f[j_coord_offset+DIM*1+XX] -= tx;
1198             f[j_coord_offset+DIM*1+YY] -= ty;
1199             f[j_coord_offset+DIM*1+ZZ] -= tz;
1200
1201             /**************************
1202              * CALCULATE INTERACTIONS *
1203              **************************/
1204
1205             r32              = rsq32*rinv32;
1206
1207             /* EWALD ELECTROSTATICS */
1208
1209             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1210             ewrt             = r32*ewtabscale;
1211             ewitab           = ewrt;
1212             eweps            = ewrt-ewitab;
1213             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1214             felec            = qq32*rinv32*(rinvsq32-felec);
1215
1216             fscal            = felec;
1217
1218             /* Calculate temporary vectorial force */
1219             tx               = fscal*dx32;
1220             ty               = fscal*dy32;
1221             tz               = fscal*dz32;
1222
1223             /* Update vectorial force */
1224             fix3            += tx;
1225             fiy3            += ty;
1226             fiz3            += tz;
1227             f[j_coord_offset+DIM*2+XX] -= tx;
1228             f[j_coord_offset+DIM*2+YY] -= ty;
1229             f[j_coord_offset+DIM*2+ZZ] -= tz;
1230
1231             /**************************
1232              * CALCULATE INTERACTIONS *
1233              **************************/
1234
1235             r33              = rsq33*rinv33;
1236
1237             /* EWALD ELECTROSTATICS */
1238
1239             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1240             ewrt             = r33*ewtabscale;
1241             ewitab           = ewrt;
1242             eweps            = ewrt-ewitab;
1243             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1244             felec            = qq33*rinv33*(rinvsq33-felec);
1245
1246             fscal            = felec;
1247
1248             /* Calculate temporary vectorial force */
1249             tx               = fscal*dx33;
1250             ty               = fscal*dy33;
1251             tz               = fscal*dz33;
1252
1253             /* Update vectorial force */
1254             fix3            += tx;
1255             fiy3            += ty;
1256             fiz3            += tz;
1257             f[j_coord_offset+DIM*3+XX] -= tx;
1258             f[j_coord_offset+DIM*3+YY] -= ty;
1259             f[j_coord_offset+DIM*3+ZZ] -= tz;
1260
1261             /* Inner loop uses 341 flops */
1262         }
1263         /* End of innermost loop */
1264
1265         tx = ty = tz = 0;
1266         f[i_coord_offset+DIM*0+XX] += fix0;
1267         f[i_coord_offset+DIM*0+YY] += fiy0;
1268         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1269         tx                         += fix0;
1270         ty                         += fiy0;
1271         tz                         += fiz0;
1272         f[i_coord_offset+DIM*1+XX] += fix1;
1273         f[i_coord_offset+DIM*1+YY] += fiy1;
1274         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1275         tx                         += fix1;
1276         ty                         += fiy1;
1277         tz                         += fiz1;
1278         f[i_coord_offset+DIM*2+XX] += fix2;
1279         f[i_coord_offset+DIM*2+YY] += fiy2;
1280         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1281         tx                         += fix2;
1282         ty                         += fiy2;
1283         tz                         += fiz2;
1284         f[i_coord_offset+DIM*3+XX] += fix3;
1285         f[i_coord_offset+DIM*3+YY] += fiy3;
1286         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1287         tx                         += fix3;
1288         ty                         += fiy3;
1289         tz                         += fiz3;
1290         fshift[i_shift_offset+XX]  += tx;
1291         fshift[i_shift_offset+YY]  += ty;
1292         fshift[i_shift_offset+ZZ]  += tz;
1293
1294         /* Increment number of inner iterations */
1295         inneriter                  += j_index_end - j_index_start;
1296
1297         /* Outer loop uses 39 flops */
1298     }
1299
1300     /* Increment number of outer iterations */
1301     outeriter        += nri;
1302
1303     /* Update outer/inner flops */
1304
1305     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*341);
1306 }