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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            LJEwald
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     real             c6grid_00;
 103     real             c6grid_11;
 104     real             c6grid_12;
 105     real             c6grid_13;
 106     real             c6grid_21;
 107     real             c6grid_22;
 108     real             c6grid_23;
 109     real             c6grid_31;
 110     real             c6grid_32;
 111     real             c6grid_33;
 112     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 113     real             *vdwgridparam;
 114     int              ewitab;
 115     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 116     real             *ewtab;
 117
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = fr->epsfac;
 130     charge           = mdatoms->chargeA;
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134     vdwgridparam     = fr->ljpme_c6grid;
 135     ewclj            = fr->ewaldcoeff_lj;
 136     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 137     ewclj2           = ewclj*ewclj;
 138     ewclj6           = ewclj2*ewclj2*ewclj2;
 139
 140     sh_ewald         = fr->ic->sh_ewald;
 141     ewtab            = fr->ic->tabq_coul_FDV0;
 142     ewtabscale       = fr->ic->tabq_scale;
 143     ewtabhalfspace   = 0.5/ewtabscale;
 144
 145     /* Setup water-specific parameters */
 146     inr              = nlist->iinr[0];
 147     iq1              = facel*charge[inr+1];
 148     iq2              = facel*charge[inr+2];
 149     iq3              = facel*charge[inr+3];
 150     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 151
 152     jq1              = charge[inr+1];
 153     jq2              = charge[inr+2];
 154     jq3              = charge[inr+3];
 155     vdwjidx0         = 2*vdwtype[inr+0];
 156     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 157     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 158     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 159     qq11             = iq1*jq1;
 160     qq12             = iq1*jq2;
 161     qq13             = iq1*jq3;
 162     qq21             = iq2*jq1;
 163     qq22             = iq2*jq2;
 164     qq23             = iq2*jq3;
 165     qq31             = iq3*jq1;
 166     qq32             = iq3*jq2;
 167     qq33             = iq3*jq3;
 168
 169     outeriter        = 0;
 170     inneriter        = 0;
 171
 172     /* Start outer loop over neighborlists */
 173     for(iidx=0; iidx<nri; iidx++)
 174     {
 175         /* Load shift vector for this list */
 176         i_shift_offset   = DIM*shiftidx[iidx];
 177         shX              = shiftvec[i_shift_offset+XX];
 178         shY              = shiftvec[i_shift_offset+YY];
 179         shZ              = shiftvec[i_shift_offset+ZZ];
 180
 181         /* Load limits for loop over neighbors */
 182         j_index_start    = jindex[iidx];
 183         j_index_end      = jindex[iidx+1];
 184
 185         /* Get outer coordinate index */
 186         inr              = iinr[iidx];
 187         i_coord_offset   = DIM*inr;
 188
 189         /* Load i particle coords and add shift vector */
 190         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 191         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 192         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 193         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 194         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 195         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 196         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 197         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 198         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 199         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 200         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 201         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 202
 203         fix0             = 0.0;
 204         fiy0             = 0.0;
 205         fiz0             = 0.0;
 206         fix1             = 0.0;
 207         fiy1             = 0.0;
 208         fiz1             = 0.0;
 209         fix2             = 0.0;
 210         fiy2             = 0.0;
 211         fiz2             = 0.0;
 212         fix3             = 0.0;
 213         fiy3             = 0.0;
 214         fiz3             = 0.0;
 215
 216         /* Reset potential sums */
 217         velecsum         = 0.0;
 218         vvdwsum          = 0.0;
 219
 220         /* Start inner kernel loop */
 221         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 222         {
 223             /* Get j neighbor index, and coordinate index */
 224             jnr              = jjnr[jidx];
 225             j_coord_offset   = DIM*jnr;
 226
 227             /* load j atom coordinates */
 228             jx0              = x[j_coord_offset+DIM*0+XX];
 229             jy0              = x[j_coord_offset+DIM*0+YY];
 230             jz0              = x[j_coord_offset+DIM*0+ZZ];
 231             jx1              = x[j_coord_offset+DIM*1+XX];
 232             jy1              = x[j_coord_offset+DIM*1+YY];
 233             jz1              = x[j_coord_offset+DIM*1+ZZ];
 234             jx2              = x[j_coord_offset+DIM*2+XX];
 235             jy2              = x[j_coord_offset+DIM*2+YY];
 236             jz2              = x[j_coord_offset+DIM*2+ZZ];
 237             jx3              = x[j_coord_offset+DIM*3+XX];
 238             jy3              = x[j_coord_offset+DIM*3+YY];
 239             jz3              = x[j_coord_offset+DIM*3+ZZ];
 240
 241             /* Calculate displacement vector */
 242             dx00             = ix0 - jx0;
 243             dy00             = iy0 - jy0;
 244             dz00             = iz0 - jz0;
 245             dx11             = ix1 - jx1;
 246             dy11             = iy1 - jy1;
 247             dz11             = iz1 - jz1;
 248             dx12             = ix1 - jx2;
 249             dy12             = iy1 - jy2;
 250             dz12             = iz1 - jz2;
 251             dx13             = ix1 - jx3;
 252             dy13             = iy1 - jy3;
 253             dz13             = iz1 - jz3;
 254             dx21             = ix2 - jx1;
 255             dy21             = iy2 - jy1;
 256             dz21             = iz2 - jz1;
 257             dx22             = ix2 - jx2;
 258             dy22             = iy2 - jy2;
 259             dz22             = iz2 - jz2;
 260             dx23             = ix2 - jx3;
 261             dy23             = iy2 - jy3;
 262             dz23             = iz2 - jz3;
 263             dx31             = ix3 - jx1;
 264             dy31             = iy3 - jy1;
 265             dz31             = iz3 - jz1;
 266             dx32             = ix3 - jx2;
 267             dy32             = iy3 - jy2;
 268             dz32             = iz3 - jz2;
 269             dx33             = ix3 - jx3;
 270             dy33             = iy3 - jy3;
 271             dz33             = iz3 - jz3;
 272
 273             /* Calculate squared distance and things based on it */
 274             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 275             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 276             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 277             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 278             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 279             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 280             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 281             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 282             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 283             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 284
 285             rinv00           = gmx_invsqrt(rsq00);
 286             rinv11           = gmx_invsqrt(rsq11);
 287             rinv12           = gmx_invsqrt(rsq12);
 288             rinv13           = gmx_invsqrt(rsq13);
 289             rinv21           = gmx_invsqrt(rsq21);
 290             rinv22           = gmx_invsqrt(rsq22);
 291             rinv23           = gmx_invsqrt(rsq23);
 292             rinv31           = gmx_invsqrt(rsq31);
 293             rinv32           = gmx_invsqrt(rsq32);
 294             rinv33           = gmx_invsqrt(rsq33);
 295
 296             rinvsq00         = rinv00*rinv00;
 297             rinvsq11         = rinv11*rinv11;
 298             rinvsq12         = rinv12*rinv12;
 299             rinvsq13         = rinv13*rinv13;
 300             rinvsq21         = rinv21*rinv21;
 301             rinvsq22         = rinv22*rinv22;
 302             rinvsq23         = rinv23*rinv23;
 303             rinvsq31         = rinv31*rinv31;
 304             rinvsq32         = rinv32*rinv32;
 305             rinvsq33         = rinv33*rinv33;
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             r00              = rsq00*rinv00;
 312
 313             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 314             ewcljrsq         = ewclj2*rsq00;
 315             exponent         = exp(-ewcljrsq);
 316             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 317             vvdw6            = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
 318             vvdw12           = c12_00*rinvsix*rinvsix;
 319             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 320             fvdw             = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 321
 322             /* Update potential sums from outer loop */
 323             vvdwsum         += vvdw;
 324
 325             fscal            = fvdw;
 326
 327             /* Calculate temporary vectorial force */
 328             tx               = fscal*dx00;
 329             ty               = fscal*dy00;
 330             tz               = fscal*dz00;
 331
 332             /* Update vectorial force */
 333             fix0            += tx;
 334             fiy0            += ty;
 335             fiz0            += tz;
 336             f[j_coord_offset+DIM*0+XX] -= tx;
 337             f[j_coord_offset+DIM*0+YY] -= ty;
 338             f[j_coord_offset+DIM*0+ZZ] -= tz;
 339
 340             /**************************
 341              * CALCULATE INTERACTIONS *
 342              **************************/
 343
 344             r11              = rsq11*rinv11;
 345
 346             /* EWALD ELECTROSTATICS */
 347
 348             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 349             ewrt             = r11*ewtabscale;
 350             ewitab           = ewrt;
 351             eweps            = ewrt-ewitab;
 352             ewitab           = 4*ewitab;
 353             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 354             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 355             felec            = qq11*rinv11*(rinvsq11-felec);
 356
 357             /* Update potential sums from outer loop */
 358             velecsum        += velec;
 359
 360             fscal            = felec;
 361
 362             /* Calculate temporary vectorial force */
 363             tx               = fscal*dx11;
 364             ty               = fscal*dy11;
 365             tz               = fscal*dz11;
 366
 367             /* Update vectorial force */
 368             fix1            += tx;
 369             fiy1            += ty;
 370             fiz1            += tz;
 371             f[j_coord_offset+DIM*1+XX] -= tx;
 372             f[j_coord_offset+DIM*1+YY] -= ty;
 373             f[j_coord_offset+DIM*1+ZZ] -= tz;
 374
 375             /**************************
 376              * CALCULATE INTERACTIONS *
 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-(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              * CALCULATE INTERACTIONS *
 412              **************************/
 413
 414             r13              = rsq13*rinv13;
 415
 416             /* EWALD ELECTROSTATICS */
 417
 418             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 419             ewrt             = r13*ewtabscale;
 420             ewitab           = ewrt;
 421             eweps            = ewrt-ewitab;
 422             ewitab           = 4*ewitab;
 423             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 424             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 425             felec            = qq13*rinv13*(rinvsq13-felec);
 426
 427             /* Update potential sums from outer loop */
 428             velecsum        += velec;
 429
 430             fscal            = felec;
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = fscal*dx13;
 434             ty               = fscal*dy13;
 435             tz               = fscal*dz13;
 436
 437             /* Update vectorial force */
 438             fix1            += tx;
 439             fiy1            += ty;
 440             fiz1            += tz;
 441             f[j_coord_offset+DIM*3+XX] -= tx;
 442             f[j_coord_offset+DIM*3+YY] -= ty;
 443             f[j_coord_offset+DIM*3+ZZ] -= tz;
 444
 445             /**************************
 446              * CALCULATE INTERACTIONS *
 447              **************************/
 448
 449             r21              = rsq21*rinv21;
 450
 451             /* EWALD ELECTROSTATICS */
 452
 453             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 454             ewrt             = r21*ewtabscale;
 455             ewitab           = ewrt;
 456             eweps            = ewrt-ewitab;
 457             ewitab           = 4*ewitab;
 458             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 459             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 460             felec            = qq21*rinv21*(rinvsq21-felec);
 461
 462             /* Update potential sums from outer loop */
 463             velecsum        += velec;
 464
 465             fscal            = felec;
 466
 467             /* Calculate temporary vectorial force */
 468             tx               = fscal*dx21;
 469             ty               = fscal*dy21;
 470             tz               = fscal*dz21;
 471
 472             /* Update vectorial force */
 473             fix2            += tx;
 474             fiy2            += ty;
 475             fiz2            += tz;
 476             f[j_coord_offset+DIM*1+XX] -= tx;
 477             f[j_coord_offset+DIM*1+YY] -= ty;
 478             f[j_coord_offset+DIM*1+ZZ] -= tz;
 479
 480             /**************************
 481              * CALCULATE INTERACTIONS *
 482              **************************/
 483
 484             r22              = rsq22*rinv22;
 485
 486             /* EWALD ELECTROSTATICS */
 487
 488             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 489             ewrt             = r22*ewtabscale;
 490             ewitab           = ewrt;
 491             eweps            = ewrt-ewitab;
 492             ewitab           = 4*ewitab;
 493             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 494             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 495             felec            = qq22*rinv22*(rinvsq22-felec);
 496
 497             /* Update potential sums from outer loop */
 498             velecsum        += velec;
 499
 500             fscal            = felec;
 501
 502             /* Calculate temporary vectorial force */
 503             tx               = fscal*dx22;
 504             ty               = fscal*dy22;
 505             tz               = fscal*dz22;
 506
 507             /* Update vectorial force */
 508             fix2            += tx;
 509             fiy2            += ty;
 510             fiz2            += tz;
 511             f[j_coord_offset+DIM*2+XX] -= tx;
 512             f[j_coord_offset+DIM*2+YY] -= ty;
 513             f[j_coord_offset+DIM*2+ZZ] -= tz;
 514
 515             /**************************
 516              * CALCULATE INTERACTIONS *
 517              **************************/
 518
 519             r23              = rsq23*rinv23;
 520
 521             /* EWALD ELECTROSTATICS */
 522
 523             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 524             ewrt             = r23*ewtabscale;
 525             ewitab           = ewrt;
 526             eweps            = ewrt-ewitab;
 527             ewitab           = 4*ewitab;
 528             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 529             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 530             felec            = qq23*rinv23*(rinvsq23-felec);
 531
 532             /* Update potential sums from outer loop */
 533             velecsum        += velec;
 534
 535             fscal            = felec;
 536
 537             /* Calculate temporary vectorial force */
 538             tx               = fscal*dx23;
 539             ty               = fscal*dy23;
 540             tz               = fscal*dz23;
 541
 542             /* Update vectorial force */
 543             fix2            += tx;
 544             fiy2            += ty;
 545             fiz2            += tz;
 546             f[j_coord_offset+DIM*3+XX] -= tx;
 547             f[j_coord_offset+DIM*3+YY] -= ty;
 548             f[j_coord_offset+DIM*3+ZZ] -= tz;
 549
 550             /**************************
 551              * CALCULATE INTERACTIONS *
 552              **************************/
 553
 554             r31              = rsq31*rinv31;
 555
 556             /* EWALD ELECTROSTATICS */
 557
 558             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 559             ewrt             = r31*ewtabscale;
 560             ewitab           = ewrt;
 561             eweps            = ewrt-ewitab;
 562             ewitab           = 4*ewitab;
 563             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 564             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 565             felec            = qq31*rinv31*(rinvsq31-felec);
 566
 567             /* Update potential sums from outer loop */
 568             velecsum        += velec;
 569
 570             fscal            = felec;
 571
 572             /* Calculate temporary vectorial force */
 573             tx               = fscal*dx31;
 574             ty               = fscal*dy31;
 575             tz               = fscal*dz31;
 576
 577             /* Update vectorial force */
 578             fix3            += tx;
 579             fiy3            += ty;
 580             fiz3            += tz;
 581             f[j_coord_offset+DIM*1+XX] -= tx;
 582             f[j_coord_offset+DIM*1+YY] -= ty;
 583             f[j_coord_offset+DIM*1+ZZ] -= tz;
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             r32              = rsq32*rinv32;
 590
 591             /* EWALD ELECTROSTATICS */
 592
 593             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 594             ewrt             = r32*ewtabscale;
 595             ewitab           = ewrt;
 596             eweps            = ewrt-ewitab;
 597             ewitab           = 4*ewitab;
 598             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 599             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 600             felec            = qq32*rinv32*(rinvsq32-felec);
 601
 602             /* Update potential sums from outer loop */
 603             velecsum        += velec;
 604
 605             fscal            = felec;
 606
 607             /* Calculate temporary vectorial force */
 608             tx               = fscal*dx32;
 609             ty               = fscal*dy32;
 610             tz               = fscal*dz32;
 611
 612             /* Update vectorial force */
 613             fix3            += tx;
 614             fiy3            += ty;
 615             fiz3            += tz;
 616             f[j_coord_offset+DIM*2+XX] -= tx;
 617             f[j_coord_offset+DIM*2+YY] -= ty;
 618             f[j_coord_offset+DIM*2+ZZ] -= tz;
 619
 620             /**************************
 621              * CALCULATE INTERACTIONS *
 622              **************************/
 623
 624             r33              = rsq33*rinv33;
 625
 626             /* EWALD ELECTROSTATICS */
 627
 628             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 629             ewrt             = r33*ewtabscale;
 630             ewitab           = ewrt;
 631             eweps            = ewrt-ewitab;
 632             ewitab           = 4*ewitab;
 633             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 634             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 635             felec            = qq33*rinv33*(rinvsq33-felec);
 636
 637             /* Update potential sums from outer loop */
 638             velecsum        += velec;
 639
 640             fscal            = felec;
 641
 642             /* Calculate temporary vectorial force */
 643             tx               = fscal*dx33;
 644             ty               = fscal*dy33;
 645             tz               = fscal*dz33;
 646
 647             /* Update vectorial force */
 648             fix3            += tx;
 649             fiy3            += ty;
 650             fiz3            += tz;
 651             f[j_coord_offset+DIM*3+XX] -= tx;
 652             f[j_coord_offset+DIM*3+YY] -= ty;
 653             f[j_coord_offset+DIM*3+ZZ] -= tz;
 654
 655             /* Inner loop uses 409 flops */
 656         }
 657         /* End of innermost loop */
 658
 659         tx = ty = tz = 0;
 660         f[i_coord_offset+DIM*0+XX] += fix0;
 661         f[i_coord_offset+DIM*0+YY] += fiy0;
 662         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 663         tx                         += fix0;
 664         ty                         += fiy0;
 665         tz                         += fiz0;
 666         f[i_coord_offset+DIM*1+XX] += fix1;
 667         f[i_coord_offset+DIM*1+YY] += fiy1;
 668         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 669         tx                         += fix1;
 670         ty                         += fiy1;
 671         tz                         += fiz1;
 672         f[i_coord_offset+DIM*2+XX] += fix2;
 673         f[i_coord_offset+DIM*2+YY] += fiy2;
 674         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 675         tx                         += fix2;
 676         ty                         += fiy2;
 677         tz                         += fiz2;
 678         f[i_coord_offset+DIM*3+XX] += fix3;
 679         f[i_coord_offset+DIM*3+YY] += fiy3;
 680         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 681         tx                         += fix3;
 682         ty                         += fiy3;
 683         tz                         += fiz3;
 684         fshift[i_shift_offset+XX]  += tx;
 685         fshift[i_shift_offset+YY]  += ty;
 686         fshift[i_shift_offset+ZZ]  += tz;
 687
 688         ggid                        = gid[iidx];
 689         /* Update potential energies */
 690         kernel_data->energygrp_elec[ggid] += velecsum;
 691         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 692
 693         /* Increment number of inner iterations */
 694         inneriter                  += j_index_end - j_index_start;
 695
 696         /* Outer loop uses 41 flops */
 697     }
 698
 699     /* Increment number of outer iterations */
 700     outeriter        += nri;
 701
 702     /* Update outer/inner flops */
 703
 704     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*409);
 705 }
 706 /*
 707  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_c
 708  * Electrostatics interaction: Ewald
 709  * VdW interaction:            LJEwald
 710  * Geometry:                   Water4-Water4
 711  * Calculate force/pot:        Force
 712  */
 713 void
 714 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_c
 715                     (t_nblist                    * gmx_restrict       nlist,
 716                      rvec                        * gmx_restrict          xx,
 717                      rvec                        * gmx_restrict          ff,
 718                      t_forcerec                  * gmx_restrict          fr,
 719                      t_mdatoms                   * gmx_restrict     mdatoms,
 720                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 721                      t_nrnb                      * gmx_restrict        nrnb)
 722 {
 723     int              i_shift_offset,i_coord_offset,j_coord_offset;
 724     int              j_index_start,j_index_end;
 725     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 726     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 727     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 728     real             *shiftvec,*fshift,*x,*f;
 729     int              vdwioffset0;
 730     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 731     int              vdwioffset1;
 732     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 733     int              vdwioffset2;
 734     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 735     int              vdwioffset3;
 736     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 737     int              vdwjidx0;
 738     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 739     int              vdwjidx1;
 740     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 741     int              vdwjidx2;
 742     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 743     int              vdwjidx3;
 744     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 745     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 746     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 747     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 748     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 749     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 750     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 751     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 752     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 753     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 754     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 755     real             velec,felec,velecsum,facel,crf,krf,krf2;
 756     real             *charge;
 757     int              nvdwtype;
 758     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 759     int              *vdwtype;
 760     real             *vdwparam;
 761     real             c6grid_00;
 762     real             c6grid_11;
 763     real             c6grid_12;
 764     real             c6grid_13;
 765     real             c6grid_21;
 766     real             c6grid_22;
 767     real             c6grid_23;
 768     real             c6grid_31;
 769     real             c6grid_32;
 770     real             c6grid_33;
 771     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 772     real             *vdwgridparam;
 773     int              ewitab;
 774     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 775     real             *ewtab;
 776
 777     x                = xx[0];
 778     f                = ff[0];
 779
 780     nri              = nlist->nri;
 781     iinr             = nlist->iinr;
 782     jindex           = nlist->jindex;
 783     jjnr             = nlist->jjnr;
 784     shiftidx         = nlist->shift;
 785     gid              = nlist->gid;
 786     shiftvec         = fr->shift_vec[0];
 787     fshift           = fr->fshift[0];
 788     facel            = fr->epsfac;
 789     charge           = mdatoms->chargeA;
 790     nvdwtype         = fr->ntype;
 791     vdwparam         = fr->nbfp;
 792     vdwtype          = mdatoms->typeA;
 793     vdwgridparam     = fr->ljpme_c6grid;
 794     ewclj            = fr->ewaldcoeff_lj;
 795     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 796     ewclj2           = ewclj*ewclj;
 797     ewclj6           = ewclj2*ewclj2*ewclj2;
 798
 799     sh_ewald         = fr->ic->sh_ewald;
 800     ewtab            = fr->ic->tabq_coul_F;
 801     ewtabscale       = fr->ic->tabq_scale;
 802     ewtabhalfspace   = 0.5/ewtabscale;
 803
 804     /* Setup water-specific parameters */
 805     inr              = nlist->iinr[0];
 806     iq1              = facel*charge[inr+1];
 807     iq2              = facel*charge[inr+2];
 808     iq3              = facel*charge[inr+3];
 809     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 810
 811     jq1              = charge[inr+1];
 812     jq2              = charge[inr+2];
 813     jq3              = charge[inr+3];
 814     vdwjidx0         = 2*vdwtype[inr+0];
 815     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 816     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 817     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 818     qq11             = iq1*jq1;
 819     qq12             = iq1*jq2;
 820     qq13             = iq1*jq3;
 821     qq21             = iq2*jq1;
 822     qq22             = iq2*jq2;
 823     qq23             = iq2*jq3;
 824     qq31             = iq3*jq1;
 825     qq32             = iq3*jq2;
 826     qq33             = iq3*jq3;
 827
 828     outeriter        = 0;
 829     inneriter        = 0;
 830
 831     /* Start outer loop over neighborlists */
 832     for(iidx=0; iidx<nri; iidx++)
 833     {
 834         /* Load shift vector for this list */
 835         i_shift_offset   = DIM*shiftidx[iidx];
 836         shX              = shiftvec[i_shift_offset+XX];
 837         shY              = shiftvec[i_shift_offset+YY];
 838         shZ              = shiftvec[i_shift_offset+ZZ];
 839
 840         /* Load limits for loop over neighbors */
 841         j_index_start    = jindex[iidx];
 842         j_index_end      = jindex[iidx+1];
 843
 844         /* Get outer coordinate index */
 845         inr              = iinr[iidx];
 846         i_coord_offset   = DIM*inr;
 847
 848         /* Load i particle coords and add shift vector */
 849         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 850         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 851         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 852         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 853         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 854         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 855         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 856         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 857         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 858         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 859         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 860         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 861
 862         fix0             = 0.0;
 863         fiy0             = 0.0;
 864         fiz0             = 0.0;
 865         fix1             = 0.0;
 866         fiy1             = 0.0;
 867         fiz1             = 0.0;
 868         fix2             = 0.0;
 869         fiy2             = 0.0;
 870         fiz2             = 0.0;
 871         fix3             = 0.0;
 872         fiy3             = 0.0;
 873         fiz3             = 0.0;
 874
 875         /* Start inner kernel loop */
 876         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 877         {
 878             /* Get j neighbor index, and coordinate index */
 879             jnr              = jjnr[jidx];
 880             j_coord_offset   = DIM*jnr;
 881
 882             /* load j atom coordinates */
 883             jx0              = x[j_coord_offset+DIM*0+XX];
 884             jy0              = x[j_coord_offset+DIM*0+YY];
 885             jz0              = x[j_coord_offset+DIM*0+ZZ];
 886             jx1              = x[j_coord_offset+DIM*1+XX];
 887             jy1              = x[j_coord_offset+DIM*1+YY];
 888             jz1              = x[j_coord_offset+DIM*1+ZZ];
 889             jx2              = x[j_coord_offset+DIM*2+XX];
 890             jy2              = x[j_coord_offset+DIM*2+YY];
 891             jz2              = x[j_coord_offset+DIM*2+ZZ];
 892             jx3              = x[j_coord_offset+DIM*3+XX];
 893             jy3              = x[j_coord_offset+DIM*3+YY];
 894             jz3              = x[j_coord_offset+DIM*3+ZZ];
 895
 896             /* Calculate displacement vector */
 897             dx00             = ix0 - jx0;
 898             dy00             = iy0 - jy0;
 899             dz00             = iz0 - jz0;
 900             dx11             = ix1 - jx1;
 901             dy11             = iy1 - jy1;
 902             dz11             = iz1 - jz1;
 903             dx12             = ix1 - jx2;
 904             dy12             = iy1 - jy2;
 905             dz12             = iz1 - jz2;
 906             dx13             = ix1 - jx3;
 907             dy13             = iy1 - jy3;
 908             dz13             = iz1 - jz3;
 909             dx21             = ix2 - jx1;
 910             dy21             = iy2 - jy1;
 911             dz21             = iz2 - jz1;
 912             dx22             = ix2 - jx2;
 913             dy22             = iy2 - jy2;
 914             dz22             = iz2 - jz2;
 915             dx23             = ix2 - jx3;
 916             dy23             = iy2 - jy3;
 917             dz23             = iz2 - jz3;
 918             dx31             = ix3 - jx1;
 919             dy31             = iy3 - jy1;
 920             dz31             = iz3 - jz1;
 921             dx32             = ix3 - jx2;
 922             dy32             = iy3 - jy2;
 923             dz32             = iz3 - jz2;
 924             dx33             = ix3 - jx3;
 925             dy33             = iy3 - jy3;
 926             dz33             = iz3 - jz3;
 927
 928             /* Calculate squared distance and things based on it */
 929             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 930             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 931             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 932             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 933             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 934             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 935             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 936             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 937             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 938             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 939
 940             rinv00           = gmx_invsqrt(rsq00);
 941             rinv11           = gmx_invsqrt(rsq11);
 942             rinv12           = gmx_invsqrt(rsq12);
 943             rinv13           = gmx_invsqrt(rsq13);
 944             rinv21           = gmx_invsqrt(rsq21);
 945             rinv22           = gmx_invsqrt(rsq22);
 946             rinv23           = gmx_invsqrt(rsq23);
 947             rinv31           = gmx_invsqrt(rsq31);
 948             rinv32           = gmx_invsqrt(rsq32);
 949             rinv33           = gmx_invsqrt(rsq33);
 950
 951             rinvsq00         = rinv00*rinv00;
 952             rinvsq11         = rinv11*rinv11;
 953             rinvsq12         = rinv12*rinv12;
 954             rinvsq13         = rinv13*rinv13;
 955             rinvsq21         = rinv21*rinv21;
 956             rinvsq22         = rinv22*rinv22;
 957             rinvsq23         = rinv23*rinv23;
 958             rinvsq31         = rinv31*rinv31;
 959             rinvsq32         = rinv32*rinv32;
 960             rinvsq33         = rinv33*rinv33;
 961
 962             /**************************
 963              * CALCULATE INTERACTIONS *
 964              **************************/
 965
 966             r00              = rsq00*rinv00;
 967
 968             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 969             ewcljrsq         = ewclj2*rsq00;
 970             exponent         = exp(-ewcljrsq);
 971             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 972             fvdw             = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 973
 974             fscal            = fvdw;
 975
 976             /* Calculate temporary vectorial force */
 977             tx               = fscal*dx00;
 978             ty               = fscal*dy00;
 979             tz               = fscal*dz00;
 980
 981             /* Update vectorial force */
 982             fix0            += tx;
 983             fiy0            += ty;
 984             fiz0            += tz;
 985             f[j_coord_offset+DIM*0+XX] -= tx;
 986             f[j_coord_offset+DIM*0+YY] -= ty;
 987             f[j_coord_offset+DIM*0+ZZ] -= tz;
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             r11              = rsq11*rinv11;
 994
 995             /* EWALD ELECTROSTATICS */
 996
 997             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 998             ewrt             = r11*ewtabscale;
 999             ewitab           = ewrt;
1000             eweps            = ewrt-ewitab;
1001             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1002             felec            = qq11*rinv11*(rinvsq11-felec);
1003
1004             fscal            = felec;
1005
1006             /* Calculate temporary vectorial force */
1007             tx               = fscal*dx11;
1008             ty               = fscal*dy11;
1009             tz               = fscal*dz11;
1010
1011             /* Update vectorial force */
1012             fix1            += tx;
1013             fiy1            += ty;
1014             fiz1            += tz;
1015             f[j_coord_offset+DIM*1+XX] -= tx;
1016             f[j_coord_offset+DIM*1+YY] -= ty;
1017             f[j_coord_offset+DIM*1+ZZ] -= tz;
1018
1019             /**************************
1020              * CALCULATE INTERACTIONS *
1021              **************************/
1022
1023             r12              = rsq12*rinv12;
1024
1025             /* EWALD ELECTROSTATICS */
1026
1027             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028             ewrt             = r12*ewtabscale;
1029             ewitab           = ewrt;
1030             eweps            = ewrt-ewitab;
1031             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1032             felec            = qq12*rinv12*(rinvsq12-felec);
1033
1034             fscal            = felec;
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = fscal*dx12;
1038             ty               = fscal*dy12;
1039             tz               = fscal*dz12;
1040
1041             /* Update vectorial force */
1042             fix1            += tx;
1043             fiy1            += ty;
1044             fiz1            += tz;
1045             f[j_coord_offset+DIM*2+XX] -= tx;
1046             f[j_coord_offset+DIM*2+YY] -= ty;
1047             f[j_coord_offset+DIM*2+ZZ] -= tz;
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             r13              = rsq13*rinv13;
1054
1055             /* EWALD ELECTROSTATICS */
1056
1057             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1058             ewrt             = r13*ewtabscale;
1059             ewitab           = ewrt;
1060             eweps            = ewrt-ewitab;
1061             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1062             felec            = qq13*rinv13*(rinvsq13-felec);
1063
1064             fscal            = felec;
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = fscal*dx13;
1068             ty               = fscal*dy13;
1069             tz               = fscal*dz13;
1070
1071             /* Update vectorial force */
1072             fix1            += tx;
1073             fiy1            += ty;
1074             fiz1            += tz;
1075             f[j_coord_offset+DIM*3+XX] -= tx;
1076             f[j_coord_offset+DIM*3+YY] -= ty;
1077             f[j_coord_offset+DIM*3+ZZ] -= tz;
1078
1079             /**************************
1080              * CALCULATE INTERACTIONS *
1081              **************************/
1082
1083             r21              = rsq21*rinv21;
1084
1085             /* EWALD ELECTROSTATICS */
1086
1087             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1088             ewrt             = r21*ewtabscale;
1089             ewitab           = ewrt;
1090             eweps            = ewrt-ewitab;
1091             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1092             felec            = qq21*rinv21*(rinvsq21-felec);
1093
1094             fscal            = felec;
1095
1096             /* Calculate temporary vectorial force */
1097             tx               = fscal*dx21;
1098             ty               = fscal*dy21;
1099             tz               = fscal*dz21;
1100
1101             /* Update vectorial force */
1102             fix2            += tx;
1103             fiy2            += ty;
1104             fiz2            += tz;
1105             f[j_coord_offset+DIM*1+XX] -= tx;
1106             f[j_coord_offset+DIM*1+YY] -= ty;
1107             f[j_coord_offset+DIM*1+ZZ] -= tz;
1108
1109             /**************************
1110              * CALCULATE INTERACTIONS *
1111              **************************/
1112
1113             r22              = rsq22*rinv22;
1114
1115             /* EWALD ELECTROSTATICS */
1116
1117             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1118             ewrt             = r22*ewtabscale;
1119             ewitab           = ewrt;
1120             eweps            = ewrt-ewitab;
1121             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1122             felec            = qq22*rinv22*(rinvsq22-felec);
1123
1124             fscal            = felec;
1125
1126             /* Calculate temporary vectorial force */
1127             tx               = fscal*dx22;
1128             ty               = fscal*dy22;
1129             tz               = fscal*dz22;
1130
1131             /* Update vectorial force */
1132             fix2            += tx;
1133             fiy2            += ty;
1134             fiz2            += tz;
1135             f[j_coord_offset+DIM*2+XX] -= tx;
1136             f[j_coord_offset+DIM*2+YY] -= ty;
1137             f[j_coord_offset+DIM*2+ZZ] -= tz;
1138
1139             /**************************
1140              * CALCULATE INTERACTIONS *
1141              **************************/
1142
1143             r23              = rsq23*rinv23;
1144
1145             /* EWALD ELECTROSTATICS */
1146
1147             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1148             ewrt             = r23*ewtabscale;
1149             ewitab           = ewrt;
1150             eweps            = ewrt-ewitab;
1151             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1152             felec            = qq23*rinv23*(rinvsq23-felec);
1153
1154             fscal            = felec;
1155
1156             /* Calculate temporary vectorial force */
1157             tx               = fscal*dx23;
1158             ty               = fscal*dy23;
1159             tz               = fscal*dz23;
1160
1161             /* Update vectorial force */
1162             fix2            += tx;
1163             fiy2            += ty;
1164             fiz2            += tz;
1165             f[j_coord_offset+DIM*3+XX] -= tx;
1166             f[j_coord_offset+DIM*3+YY] -= ty;
1167             f[j_coord_offset+DIM*3+ZZ] -= tz;
1168
1169             /**************************
1170              * CALCULATE INTERACTIONS *
1171              **************************/
1172
1173             r31              = rsq31*rinv31;
1174
1175             /* EWALD ELECTROSTATICS */
1176
1177             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1178             ewrt             = r31*ewtabscale;
1179             ewitab           = ewrt;
1180             eweps            = ewrt-ewitab;
1181             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1182             felec            = qq31*rinv31*(rinvsq31-felec);
1183
1184             fscal            = felec;
1185
1186             /* Calculate temporary vectorial force */
1187             tx               = fscal*dx31;
1188             ty               = fscal*dy31;
1189             tz               = fscal*dz31;
1190
1191             /* Update vectorial force */
1192             fix3            += tx;
1193             fiy3            += ty;
1194             fiz3            += tz;
1195             f[j_coord_offset+DIM*1+XX] -= tx;
1196             f[j_coord_offset+DIM*1+YY] -= ty;
1197             f[j_coord_offset+DIM*1+ZZ] -= tz;
1198
1199             /**************************
1200              * CALCULATE INTERACTIONS *
1201              **************************/
1202
1203             r32              = rsq32*rinv32;
1204
1205             /* EWALD ELECTROSTATICS */
1206
1207             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1208             ewrt             = r32*ewtabscale;
1209             ewitab           = ewrt;
1210             eweps            = ewrt-ewitab;
1211             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1212             felec            = qq32*rinv32*(rinvsq32-felec);
1213
1214             fscal            = felec;
1215
1216             /* Calculate temporary vectorial force */
1217             tx               = fscal*dx32;
1218             ty               = fscal*dy32;
1219             tz               = fscal*dz32;
1220
1221             /* Update vectorial force */
1222             fix3            += tx;
1223             fiy3            += ty;
1224             fiz3            += tz;
1225             f[j_coord_offset+DIM*2+XX] -= tx;
1226             f[j_coord_offset+DIM*2+YY] -= ty;
1227             f[j_coord_offset+DIM*2+ZZ] -= tz;
1228
1229             /**************************
1230              * CALCULATE INTERACTIONS *
1231              **************************/
1232
1233             r33              = rsq33*rinv33;
1234
1235             /* EWALD ELECTROSTATICS */
1236
1237             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1238             ewrt             = r33*ewtabscale;
1239             ewitab           = ewrt;
1240             eweps            = ewrt-ewitab;
1241             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1242             felec            = qq33*rinv33*(rinvsq33-felec);
1243
1244             fscal            = felec;
1245
1246             /* Calculate temporary vectorial force */
1247             tx               = fscal*dx33;
1248             ty               = fscal*dy33;
1249             tz               = fscal*dz33;
1250
1251             /* Update vectorial force */
1252             fix3            += tx;
1253             fiy3            += ty;
1254             fiz3            += tz;
1255             f[j_coord_offset+DIM*3+XX] -= tx;
1256             f[j_coord_offset+DIM*3+YY] -= ty;
1257             f[j_coord_offset+DIM*3+ZZ] -= tz;
1258
1259             /* Inner loop uses 341 flops */
1260         }
1261         /* End of innermost loop */
1262
1263         tx = ty = tz = 0;
1264         f[i_coord_offset+DIM*0+XX] += fix0;
1265         f[i_coord_offset+DIM*0+YY] += fiy0;
1266         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1267         tx                         += fix0;
1268         ty                         += fiy0;
1269         tz                         += fiz0;
1270         f[i_coord_offset+DIM*1+XX] += fix1;
1271         f[i_coord_offset+DIM*1+YY] += fiy1;
1272         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1273         tx                         += fix1;
1274         ty                         += fiy1;
1275         tz                         += fiz1;
1276         f[i_coord_offset+DIM*2+XX] += fix2;
1277         f[i_coord_offset+DIM*2+YY] += fiy2;
1278         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1279         tx                         += fix2;
1280         ty                         += fiy2;
1281         tz                         += fiz2;
1282         f[i_coord_offset+DIM*3+XX] += fix3;
1283         f[i_coord_offset+DIM*3+YY] += fiy3;
1284         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1285         tx                         += fix3;
1286         ty                         += fiy3;
1287         tz                         += fiz3;
1288         fshift[i_shift_offset+XX]  += tx;
1289         fshift[i_shift_offset+YY]  += ty;
1290         fshift[i_shift_offset+ZZ]  += tz;
1291
1292         /* Increment number of inner iterations */
1293         inneriter                  += j_index_end - j_index_start;
1294
1295         /* Outer loop uses 39 flops */
1296     }
1297
1298     /* Increment number of outer iterations */
1299     outeriter        += nri;
1300
1301     /* Update outer/inner flops */
1302
1303     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*341);
1304 }