src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwCSTab_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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     int              vfitab;
 105     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 106     real             *vftab;
 107     int              ewitab;
 108     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 109     real             *ewtab;
 110
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = fr->epsfac;
 123     charge           = mdatoms->chargeA;
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     vftab            = kernel_data->table_vdw->data;
 129     vftabscale       = kernel_data->table_vdw->scale;
 130
 131     sh_ewald         = fr->ic->sh_ewald;
 132     ewtab            = fr->ic->tabq_coul_FDV0;
 133     ewtabscale       = fr->ic->tabq_scale;
 134     ewtabhalfspace   = 0.5/ewtabscale;
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq1              = facel*charge[inr+1];
 139     iq2              = facel*charge[inr+2];
 140     iq3              = facel*charge[inr+3];
 141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143     jq1              = charge[inr+1];
 144     jq2              = charge[inr+2];
 145     jq3              = charge[inr+3];
 146     vdwjidx0         = 2*vdwtype[inr+0];
 147     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 148     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 149     qq11             = iq1*jq1;
 150     qq12             = iq1*jq2;
 151     qq13             = iq1*jq3;
 152     qq21             = iq2*jq1;
 153     qq22             = iq2*jq2;
 154     qq23             = iq2*jq3;
 155     qq31             = iq3*jq1;
 156     qq32             = iq3*jq2;
 157     qq33             = iq3*jq3;
 158
 159     outeriter        = 0;
 160     inneriter        = 0;
 161
 162     /* Start outer loop over neighborlists */
 163     for(iidx=0; iidx<nri; iidx++)
 164     {
 165         /* Load shift vector for this list */
 166         i_shift_offset   = DIM*shiftidx[iidx];
 167         shX              = shiftvec[i_shift_offset+XX];
 168         shY              = shiftvec[i_shift_offset+YY];
 169         shZ              = shiftvec[i_shift_offset+ZZ];
 170
 171         /* Load limits for loop over neighbors */
 172         j_index_start    = jindex[iidx];
 173         j_index_end      = jindex[iidx+1];
 174
 175         /* Get outer coordinate index */
 176         inr              = iinr[iidx];
 177         i_coord_offset   = DIM*inr;
 178
 179         /* Load i particle coords and add shift vector */
 180         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 181         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 182         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 183         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 184         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 185         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 186         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 187         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 188         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 189         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 190         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 191         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 192
 193         fix0             = 0.0;
 194         fiy0             = 0.0;
 195         fiz0             = 0.0;
 196         fix1             = 0.0;
 197         fiy1             = 0.0;
 198         fiz1             = 0.0;
 199         fix2             = 0.0;
 200         fiy2             = 0.0;
 201         fiz2             = 0.0;
 202         fix3             = 0.0;
 203         fiy3             = 0.0;
 204         fiz3             = 0.0;
 205
 206         /* Reset potential sums */
 207         velecsum         = 0.0;
 208         vvdwsum          = 0.0;
 209
 210         /* Start inner kernel loop */
 211         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 212         {
 213             /* Get j neighbor index, and coordinate index */
 214             jnr              = jjnr[jidx];
 215             j_coord_offset   = DIM*jnr;
 216
 217             /* load j atom coordinates */
 218             jx0              = x[j_coord_offset+DIM*0+XX];
 219             jy0              = x[j_coord_offset+DIM*0+YY];
 220             jz0              = x[j_coord_offset+DIM*0+ZZ];
 221             jx1              = x[j_coord_offset+DIM*1+XX];
 222             jy1              = x[j_coord_offset+DIM*1+YY];
 223             jz1              = x[j_coord_offset+DIM*1+ZZ];
 224             jx2              = x[j_coord_offset+DIM*2+XX];
 225             jy2              = x[j_coord_offset+DIM*2+YY];
 226             jz2              = x[j_coord_offset+DIM*2+ZZ];
 227             jx3              = x[j_coord_offset+DIM*3+XX];
 228             jy3              = x[j_coord_offset+DIM*3+YY];
 229             jz3              = x[j_coord_offset+DIM*3+ZZ];
 230
 231             /* Calculate displacement vector */
 232             dx00             = ix0 - jx0;
 233             dy00             = iy0 - jy0;
 234             dz00             = iz0 - jz0;
 235             dx11             = ix1 - jx1;
 236             dy11             = iy1 - jy1;
 237             dz11             = iz1 - jz1;
 238             dx12             = ix1 - jx2;
 239             dy12             = iy1 - jy2;
 240             dz12             = iz1 - jz2;
 241             dx13             = ix1 - jx3;
 242             dy13             = iy1 - jy3;
 243             dz13             = iz1 - jz3;
 244             dx21             = ix2 - jx1;
 245             dy21             = iy2 - jy1;
 246             dz21             = iz2 - jz1;
 247             dx22             = ix2 - jx2;
 248             dy22             = iy2 - jy2;
 249             dz22             = iz2 - jz2;
 250             dx23             = ix2 - jx3;
 251             dy23             = iy2 - jy3;
 252             dz23             = iz2 - jz3;
 253             dx31             = ix3 - jx1;
 254             dy31             = iy3 - jy1;
 255             dz31             = iz3 - jz1;
 256             dx32             = ix3 - jx2;
 257             dy32             = iy3 - jy2;
 258             dz32             = iz3 - jz2;
 259             dx33             = ix3 - jx3;
 260             dy33             = iy3 - jy3;
 261             dz33             = iz3 - jz3;
 262
 263             /* Calculate squared distance and things based on it */
 264             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 265             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 266             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 267             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 268             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 269             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 270             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 271             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 272             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 273             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 274
 275             rinv00           = gmx_invsqrt(rsq00);
 276             rinv11           = gmx_invsqrt(rsq11);
 277             rinv12           = gmx_invsqrt(rsq12);
 278             rinv13           = gmx_invsqrt(rsq13);
 279             rinv21           = gmx_invsqrt(rsq21);
 280             rinv22           = gmx_invsqrt(rsq22);
 281             rinv23           = gmx_invsqrt(rsq23);
 282             rinv31           = gmx_invsqrt(rsq31);
 283             rinv32           = gmx_invsqrt(rsq32);
 284             rinv33           = gmx_invsqrt(rsq33);
 285
 286             rinvsq11         = rinv11*rinv11;
 287             rinvsq12         = rinv12*rinv12;
 288             rinvsq13         = rinv13*rinv13;
 289             rinvsq21         = rinv21*rinv21;
 290             rinvsq22         = rinv22*rinv22;
 291             rinvsq23         = rinv23*rinv23;
 292             rinvsq31         = rinv31*rinv31;
 293             rinvsq32         = rinv32*rinv32;
 294             rinvsq33         = rinv33*rinv33;
 295
 296             /**************************
 297              * CALCULATE INTERACTIONS *
 298              **************************/
 299
 300             r00              = rsq00*rinv00;
 301
 302             /* Calculate table index by multiplying r with table scale and truncate to integer */
 303             rt               = r00*vftabscale;
 304             vfitab           = rt;
 305             vfeps            = rt-vfitab;
 306             vfitab           = 2*4*vfitab;
 307
 308             /* CUBIC SPLINE TABLE DISPERSION */
 309             vfitab          += 0;
 310             Y                = vftab[vfitab];
 311             F                = vftab[vfitab+1];
 312             Geps             = vfeps*vftab[vfitab+2];
 313             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 314             Fp               = F+Geps+Heps2;
 315             VV               = Y+vfeps*Fp;
 316             vvdw6            = c6_00*VV;
 317             FF               = Fp+Geps+2.0*Heps2;
 318             fvdw6            = c6_00*FF;
 319
 320             /* CUBIC SPLINE TABLE REPULSION */
 321             Y                = vftab[vfitab+4];
 322             F                = vftab[vfitab+5];
 323             Geps             = vfeps*vftab[vfitab+6];
 324             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 325             Fp               = F+Geps+Heps2;
 326             VV               = Y+vfeps*Fp;
 327             vvdw12           = c12_00*VV;
 328             FF               = Fp+Geps+2.0*Heps2;
 329             fvdw12           = c12_00*FF;
 330             vvdw             = vvdw12+vvdw6;
 331             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 332
 333             /* Update potential sums from outer loop */
 334             vvdwsum         += vvdw;
 335
 336             fscal            = fvdw;
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = fscal*dx00;
 340             ty               = fscal*dy00;
 341             tz               = fscal*dz00;
 342
 343             /* Update vectorial force */
 344             fix0            += tx;
 345             fiy0            += ty;
 346             fiz0            += tz;
 347             f[j_coord_offset+DIM*0+XX] -= tx;
 348             f[j_coord_offset+DIM*0+YY] -= ty;
 349             f[j_coord_offset+DIM*0+ZZ] -= tz;
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             r11              = rsq11*rinv11;
 356
 357             /* EWALD ELECTROSTATICS */
 358
 359             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 360             ewrt             = r11*ewtabscale;
 361             ewitab           = ewrt;
 362             eweps            = ewrt-ewitab;
 363             ewitab           = 4*ewitab;
 364             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 365             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 366             felec            = qq11*rinv11*(rinvsq11-felec);
 367
 368             /* Update potential sums from outer loop */
 369             velecsum        += velec;
 370
 371             fscal            = felec;
 372
 373             /* Calculate temporary vectorial force */
 374             tx               = fscal*dx11;
 375             ty               = fscal*dy11;
 376             tz               = fscal*dz11;
 377
 378             /* Update vectorial force */
 379             fix1            += tx;
 380             fiy1            += ty;
 381             fiz1            += tz;
 382             f[j_coord_offset+DIM*1+XX] -= tx;
 383             f[j_coord_offset+DIM*1+YY] -= ty;
 384             f[j_coord_offset+DIM*1+ZZ] -= tz;
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             r12              = rsq12*rinv12;
 391
 392             /* EWALD ELECTROSTATICS */
 393
 394             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 395             ewrt             = r12*ewtabscale;
 396             ewitab           = ewrt;
 397             eweps            = ewrt-ewitab;
 398             ewitab           = 4*ewitab;
 399             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 400             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 401             felec            = qq12*rinv12*(rinvsq12-felec);
 402
 403             /* Update potential sums from outer loop */
 404             velecsum        += velec;
 405
 406             fscal            = felec;
 407
 408             /* Calculate temporary vectorial force */
 409             tx               = fscal*dx12;
 410             ty               = fscal*dy12;
 411             tz               = fscal*dz12;
 412
 413             /* Update vectorial force */
 414             fix1            += tx;
 415             fiy1            += ty;
 416             fiz1            += tz;
 417             f[j_coord_offset+DIM*2+XX] -= tx;
 418             f[j_coord_offset+DIM*2+YY] -= ty;
 419             f[j_coord_offset+DIM*2+ZZ] -= tz;
 420
 421             /**************************
 422              * CALCULATE INTERACTIONS *
 423              **************************/
 424
 425             r13              = rsq13*rinv13;
 426
 427             /* EWALD ELECTROSTATICS */
 428
 429             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 430             ewrt             = r13*ewtabscale;
 431             ewitab           = ewrt;
 432             eweps            = ewrt-ewitab;
 433             ewitab           = 4*ewitab;
 434             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 435             velec            = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 436             felec            = qq13*rinv13*(rinvsq13-felec);
 437
 438             /* Update potential sums from outer loop */
 439             velecsum        += velec;
 440
 441             fscal            = felec;
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = fscal*dx13;
 445             ty               = fscal*dy13;
 446             tz               = fscal*dz13;
 447
 448             /* Update vectorial force */
 449             fix1            += tx;
 450             fiy1            += ty;
 451             fiz1            += tz;
 452             f[j_coord_offset+DIM*3+XX] -= tx;
 453             f[j_coord_offset+DIM*3+YY] -= ty;
 454             f[j_coord_offset+DIM*3+ZZ] -= tz;
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             r21              = rsq21*rinv21;
 461
 462             /* EWALD ELECTROSTATICS */
 463
 464             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 465             ewrt             = r21*ewtabscale;
 466             ewitab           = ewrt;
 467             eweps            = ewrt-ewitab;
 468             ewitab           = 4*ewitab;
 469             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 470             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 471             felec            = qq21*rinv21*(rinvsq21-felec);
 472
 473             /* Update potential sums from outer loop */
 474             velecsum        += velec;
 475
 476             fscal            = felec;
 477
 478             /* Calculate temporary vectorial force */
 479             tx               = fscal*dx21;
 480             ty               = fscal*dy21;
 481             tz               = fscal*dz21;
 482
 483             /* Update vectorial force */
 484             fix2            += tx;
 485             fiy2            += ty;
 486             fiz2            += tz;
 487             f[j_coord_offset+DIM*1+XX] -= tx;
 488             f[j_coord_offset+DIM*1+YY] -= ty;
 489             f[j_coord_offset+DIM*1+ZZ] -= tz;
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             r22              = rsq22*rinv22;
 496
 497             /* EWALD ELECTROSTATICS */
 498
 499             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 500             ewrt             = r22*ewtabscale;
 501             ewitab           = ewrt;
 502             eweps            = ewrt-ewitab;
 503             ewitab           = 4*ewitab;
 504             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 505             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 506             felec            = qq22*rinv22*(rinvsq22-felec);
 507
 508             /* Update potential sums from outer loop */
 509             velecsum        += velec;
 510
 511             fscal            = felec;
 512
 513             /* Calculate temporary vectorial force */
 514             tx               = fscal*dx22;
 515             ty               = fscal*dy22;
 516             tz               = fscal*dz22;
 517
 518             /* Update vectorial force */
 519             fix2            += tx;
 520             fiy2            += ty;
 521             fiz2            += tz;
 522             f[j_coord_offset+DIM*2+XX] -= tx;
 523             f[j_coord_offset+DIM*2+YY] -= ty;
 524             f[j_coord_offset+DIM*2+ZZ] -= tz;
 525
 526             /**************************
 527              * CALCULATE INTERACTIONS *
 528              **************************/
 529
 530             r23              = rsq23*rinv23;
 531
 532             /* EWALD ELECTROSTATICS */
 533
 534             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 535             ewrt             = r23*ewtabscale;
 536             ewitab           = ewrt;
 537             eweps            = ewrt-ewitab;
 538             ewitab           = 4*ewitab;
 539             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 540             velec            = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 541             felec            = qq23*rinv23*(rinvsq23-felec);
 542
 543             /* Update potential sums from outer loop */
 544             velecsum        += velec;
 545
 546             fscal            = felec;
 547
 548             /* Calculate temporary vectorial force */
 549             tx               = fscal*dx23;
 550             ty               = fscal*dy23;
 551             tz               = fscal*dz23;
 552
 553             /* Update vectorial force */
 554             fix2            += tx;
 555             fiy2            += ty;
 556             fiz2            += tz;
 557             f[j_coord_offset+DIM*3+XX] -= tx;
 558             f[j_coord_offset+DIM*3+YY] -= ty;
 559             f[j_coord_offset+DIM*3+ZZ] -= tz;
 560
 561             /**************************
 562              * CALCULATE INTERACTIONS *
 563              **************************/
 564
 565             r31              = rsq31*rinv31;
 566
 567             /* EWALD ELECTROSTATICS */
 568
 569             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 570             ewrt             = r31*ewtabscale;
 571             ewitab           = ewrt;
 572             eweps            = ewrt-ewitab;
 573             ewitab           = 4*ewitab;
 574             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 575             velec            = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 576             felec            = qq31*rinv31*(rinvsq31-felec);
 577
 578             /* Update potential sums from outer loop */
 579             velecsum        += velec;
 580
 581             fscal            = felec;
 582
 583             /* Calculate temporary vectorial force */
 584             tx               = fscal*dx31;
 585             ty               = fscal*dy31;
 586             tz               = fscal*dz31;
 587
 588             /* Update vectorial force */
 589             fix3            += tx;
 590             fiy3            += ty;
 591             fiz3            += tz;
 592             f[j_coord_offset+DIM*1+XX] -= tx;
 593             f[j_coord_offset+DIM*1+YY] -= ty;
 594             f[j_coord_offset+DIM*1+ZZ] -= tz;
 595
 596             /**************************
 597              * CALCULATE INTERACTIONS *
 598              **************************/
 599
 600             r32              = rsq32*rinv32;
 601
 602             /* EWALD ELECTROSTATICS */
 603
 604             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 605             ewrt             = r32*ewtabscale;
 606             ewitab           = ewrt;
 607             eweps            = ewrt-ewitab;
 608             ewitab           = 4*ewitab;
 609             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 610             velec            = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 611             felec            = qq32*rinv32*(rinvsq32-felec);
 612
 613             /* Update potential sums from outer loop */
 614             velecsum        += velec;
 615
 616             fscal            = felec;
 617
 618             /* Calculate temporary vectorial force */
 619             tx               = fscal*dx32;
 620             ty               = fscal*dy32;
 621             tz               = fscal*dz32;
 622
 623             /* Update vectorial force */
 624             fix3            += tx;
 625             fiy3            += ty;
 626             fiz3            += tz;
 627             f[j_coord_offset+DIM*2+XX] -= tx;
 628             f[j_coord_offset+DIM*2+YY] -= ty;
 629             f[j_coord_offset+DIM*2+ZZ] -= tz;
 630
 631             /**************************
 632              * CALCULATE INTERACTIONS *
 633              **************************/
 634
 635             r33              = rsq33*rinv33;
 636
 637             /* EWALD ELECTROSTATICS */
 638
 639             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 640             ewrt             = r33*ewtabscale;
 641             ewitab           = ewrt;
 642             eweps            = ewrt-ewitab;
 643             ewitab           = 4*ewitab;
 644             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 645             velec            = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 646             felec            = qq33*rinv33*(rinvsq33-felec);
 647
 648             /* Update potential sums from outer loop */
 649             velecsum        += velec;
 650
 651             fscal            = felec;
 652
 653             /* Calculate temporary vectorial force */
 654             tx               = fscal*dx33;
 655             ty               = fscal*dy33;
 656             tz               = fscal*dz33;
 657
 658             /* Update vectorial force */
 659             fix3            += tx;
 660             fiy3            += ty;
 661             fiz3            += tz;
 662             f[j_coord_offset+DIM*3+XX] -= tx;
 663             f[j_coord_offset+DIM*3+YY] -= ty;
 664             f[j_coord_offset+DIM*3+ZZ] -= tz;
 665
 666             /* Inner loop uses 415 flops */
 667         }
 668         /* End of innermost loop */
 669
 670         tx = ty = tz = 0;
 671         f[i_coord_offset+DIM*0+XX] += fix0;
 672         f[i_coord_offset+DIM*0+YY] += fiy0;
 673         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 674         tx                         += fix0;
 675         ty                         += fiy0;
 676         tz                         += fiz0;
 677         f[i_coord_offset+DIM*1+XX] += fix1;
 678         f[i_coord_offset+DIM*1+YY] += fiy1;
 679         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 680         tx                         += fix1;
 681         ty                         += fiy1;
 682         tz                         += fiz1;
 683         f[i_coord_offset+DIM*2+XX] += fix2;
 684         f[i_coord_offset+DIM*2+YY] += fiy2;
 685         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 686         tx                         += fix2;
 687         ty                         += fiy2;
 688         tz                         += fiz2;
 689         f[i_coord_offset+DIM*3+XX] += fix3;
 690         f[i_coord_offset+DIM*3+YY] += fiy3;
 691         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 692         tx                         += fix3;
 693         ty                         += fiy3;
 694         tz                         += fiz3;
 695         fshift[i_shift_offset+XX]  += tx;
 696         fshift[i_shift_offset+YY]  += ty;
 697         fshift[i_shift_offset+ZZ]  += tz;
 698
 699         ggid                        = gid[iidx];
 700         /* Update potential energies */
 701         kernel_data->energygrp_elec[ggid] += velecsum;
 702         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 703
 704         /* Increment number of inner iterations */
 705         inneriter                  += j_index_end - j_index_start;
 706
 707         /* Outer loop uses 41 flops */
 708     }
 709
 710     /* Increment number of outer iterations */
 711     outeriter        += nri;
 712
 713     /* Update outer/inner flops */
 714
 715     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*415);
 716 }
 717 /*
 718  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_c
 719  * Electrostatics interaction: Ewald
 720  * VdW interaction:            CubicSplineTable
 721  * Geometry:                   Water4-Water4
 722  * Calculate force/pot:        Force
 723  */
 724 void
 725 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_c
 726                     (t_nblist                    * gmx_restrict       nlist,
 727                      rvec                        * gmx_restrict          xx,
 728                      rvec                        * gmx_restrict          ff,
 729                      t_forcerec                  * gmx_restrict          fr,
 730                      t_mdatoms                   * gmx_restrict     mdatoms,
 731                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 732                      t_nrnb                      * gmx_restrict        nrnb)
 733 {
 734     int              i_shift_offset,i_coord_offset,j_coord_offset;
 735     int              j_index_start,j_index_end;
 736     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 737     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 738     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 739     real             *shiftvec,*fshift,*x,*f;
 740     int              vdwioffset0;
 741     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 742     int              vdwioffset1;
 743     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 744     int              vdwioffset2;
 745     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 746     int              vdwioffset3;
 747     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 748     int              vdwjidx0;
 749     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 750     int              vdwjidx1;
 751     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 752     int              vdwjidx2;
 753     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 754     int              vdwjidx3;
 755     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 756     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 757     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 758     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 759     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 760     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 761     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 762     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 763     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 764     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 765     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 766     real             velec,felec,velecsum,facel,crf,krf,krf2;
 767     real             *charge;
 768     int              nvdwtype;
 769     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 770     int              *vdwtype;
 771     real             *vdwparam;
 772     int              vfitab;
 773     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 774     real             *vftab;
 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
 796     vftab            = kernel_data->table_vdw->data;
 797     vftabscale       = kernel_data->table_vdw->scale;
 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     qq11             = iq1*jq1;
 818     qq12             = iq1*jq2;
 819     qq13             = iq1*jq3;
 820     qq21             = iq2*jq1;
 821     qq22             = iq2*jq2;
 822     qq23             = iq2*jq3;
 823     qq31             = iq3*jq1;
 824     qq32             = iq3*jq2;
 825     qq33             = iq3*jq3;
 826
 827     outeriter        = 0;
 828     inneriter        = 0;
 829
 830     /* Start outer loop over neighborlists */
 831     for(iidx=0; iidx<nri; iidx++)
 832     {
 833         /* Load shift vector for this list */
 834         i_shift_offset   = DIM*shiftidx[iidx];
 835         shX              = shiftvec[i_shift_offset+XX];
 836         shY              = shiftvec[i_shift_offset+YY];
 837         shZ              = shiftvec[i_shift_offset+ZZ];
 838
 839         /* Load limits for loop over neighbors */
 840         j_index_start    = jindex[iidx];
 841         j_index_end      = jindex[iidx+1];
 842
 843         /* Get outer coordinate index */
 844         inr              = iinr[iidx];
 845         i_coord_offset   = DIM*inr;
 846
 847         /* Load i particle coords and add shift vector */
 848         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 849         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 850         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 851         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 852         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 853         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 854         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 855         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 856         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 857         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 858         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 859         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 860
 861         fix0             = 0.0;
 862         fiy0             = 0.0;
 863         fiz0             = 0.0;
 864         fix1             = 0.0;
 865         fiy1             = 0.0;
 866         fiz1             = 0.0;
 867         fix2             = 0.0;
 868         fiy2             = 0.0;
 869         fiz2             = 0.0;
 870         fix3             = 0.0;
 871         fiy3             = 0.0;
 872         fiz3             = 0.0;
 873
 874         /* Start inner kernel loop */
 875         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 876         {
 877             /* Get j neighbor index, and coordinate index */
 878             jnr              = jjnr[jidx];
 879             j_coord_offset   = DIM*jnr;
 880
 881             /* load j atom coordinates */
 882             jx0              = x[j_coord_offset+DIM*0+XX];
 883             jy0              = x[j_coord_offset+DIM*0+YY];
 884             jz0              = x[j_coord_offset+DIM*0+ZZ];
 885             jx1              = x[j_coord_offset+DIM*1+XX];
 886             jy1              = x[j_coord_offset+DIM*1+YY];
 887             jz1              = x[j_coord_offset+DIM*1+ZZ];
 888             jx2              = x[j_coord_offset+DIM*2+XX];
 889             jy2              = x[j_coord_offset+DIM*2+YY];
 890             jz2              = x[j_coord_offset+DIM*2+ZZ];
 891             jx3              = x[j_coord_offset+DIM*3+XX];
 892             jy3              = x[j_coord_offset+DIM*3+YY];
 893             jz3              = x[j_coord_offset+DIM*3+ZZ];
 894
 895             /* Calculate displacement vector */
 896             dx00             = ix0 - jx0;
 897             dy00             = iy0 - jy0;
 898             dz00             = iz0 - jz0;
 899             dx11             = ix1 - jx1;
 900             dy11             = iy1 - jy1;
 901             dz11             = iz1 - jz1;
 902             dx12             = ix1 - jx2;
 903             dy12             = iy1 - jy2;
 904             dz12             = iz1 - jz2;
 905             dx13             = ix1 - jx3;
 906             dy13             = iy1 - jy3;
 907             dz13             = iz1 - jz3;
 908             dx21             = ix2 - jx1;
 909             dy21             = iy2 - jy1;
 910             dz21             = iz2 - jz1;
 911             dx22             = ix2 - jx2;
 912             dy22             = iy2 - jy2;
 913             dz22             = iz2 - jz2;
 914             dx23             = ix2 - jx3;
 915             dy23             = iy2 - jy3;
 916             dz23             = iz2 - jz3;
 917             dx31             = ix3 - jx1;
 918             dy31             = iy3 - jy1;
 919             dz31             = iz3 - jz1;
 920             dx32             = ix3 - jx2;
 921             dy32             = iy3 - jy2;
 922             dz32             = iz3 - jz2;
 923             dx33             = ix3 - jx3;
 924             dy33             = iy3 - jy3;
 925             dz33             = iz3 - jz3;
 926
 927             /* Calculate squared distance and things based on it */
 928             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 929             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 930             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 931             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 932             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 933             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 934             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 935             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 936             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 937             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 938
 939             rinv00           = gmx_invsqrt(rsq00);
 940             rinv11           = gmx_invsqrt(rsq11);
 941             rinv12           = gmx_invsqrt(rsq12);
 942             rinv13           = gmx_invsqrt(rsq13);
 943             rinv21           = gmx_invsqrt(rsq21);
 944             rinv22           = gmx_invsqrt(rsq22);
 945             rinv23           = gmx_invsqrt(rsq23);
 946             rinv31           = gmx_invsqrt(rsq31);
 947             rinv32           = gmx_invsqrt(rsq32);
 948             rinv33           = gmx_invsqrt(rsq33);
 949
 950             rinvsq11         = rinv11*rinv11;
 951             rinvsq12         = rinv12*rinv12;
 952             rinvsq13         = rinv13*rinv13;
 953             rinvsq21         = rinv21*rinv21;
 954             rinvsq22         = rinv22*rinv22;
 955             rinvsq23         = rinv23*rinv23;
 956             rinvsq31         = rinv31*rinv31;
 957             rinvsq32         = rinv32*rinv32;
 958             rinvsq33         = rinv33*rinv33;
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             r00              = rsq00*rinv00;
 965
 966             /* Calculate table index by multiplying r with table scale and truncate to integer */
 967             rt               = r00*vftabscale;
 968             vfitab           = rt;
 969             vfeps            = rt-vfitab;
 970             vfitab           = 2*4*vfitab;
 971
 972             /* CUBIC SPLINE TABLE DISPERSION */
 973             vfitab          += 0;
 974             F                = vftab[vfitab+1];
 975             Geps             = vfeps*vftab[vfitab+2];
 976             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 977             Fp               = F+Geps+Heps2;
 978             FF               = Fp+Geps+2.0*Heps2;
 979             fvdw6            = c6_00*FF;
 980
 981             /* CUBIC SPLINE TABLE REPULSION */
 982             F                = vftab[vfitab+5];
 983             Geps             = vfeps*vftab[vfitab+6];
 984             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 985             Fp               = F+Geps+Heps2;
 986             FF               = Fp+Geps+2.0*Heps2;
 987             fvdw12           = c12_00*FF;
 988             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 989
 990             fscal            = fvdw;
 991
 992             /* Calculate temporary vectorial force */
 993             tx               = fscal*dx00;
 994             ty               = fscal*dy00;
 995             tz               = fscal*dz00;
 996
 997             /* Update vectorial force */
 998             fix0            += tx;
 999             fiy0            += ty;
1000             fiz0            += tz;
1001             f[j_coord_offset+DIM*0+XX] -= tx;
1002             f[j_coord_offset+DIM*0+YY] -= ty;
1003             f[j_coord_offset+DIM*0+ZZ] -= tz;
1004
1005             /**************************
1006              * CALCULATE INTERACTIONS *
1007              **************************/
1008
1009             r11              = rsq11*rinv11;
1010
1011             /* EWALD ELECTROSTATICS */
1012
1013             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1014             ewrt             = r11*ewtabscale;
1015             ewitab           = ewrt;
1016             eweps            = ewrt-ewitab;
1017             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1018             felec            = qq11*rinv11*(rinvsq11-felec);
1019
1020             fscal            = felec;
1021
1022             /* Calculate temporary vectorial force */
1023             tx               = fscal*dx11;
1024             ty               = fscal*dy11;
1025             tz               = fscal*dz11;
1026
1027             /* Update vectorial force */
1028             fix1            += tx;
1029             fiy1            += ty;
1030             fiz1            += tz;
1031             f[j_coord_offset+DIM*1+XX] -= tx;
1032             f[j_coord_offset+DIM*1+YY] -= ty;
1033             f[j_coord_offset+DIM*1+ZZ] -= tz;
1034
1035             /**************************
1036              * CALCULATE INTERACTIONS *
1037              **************************/
1038
1039             r12              = rsq12*rinv12;
1040
1041             /* EWALD ELECTROSTATICS */
1042
1043             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1044             ewrt             = r12*ewtabscale;
1045             ewitab           = ewrt;
1046             eweps            = ewrt-ewitab;
1047             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1048             felec            = qq12*rinv12*(rinvsq12-felec);
1049
1050             fscal            = felec;
1051
1052             /* Calculate temporary vectorial force */
1053             tx               = fscal*dx12;
1054             ty               = fscal*dy12;
1055             tz               = fscal*dz12;
1056
1057             /* Update vectorial force */
1058             fix1            += tx;
1059             fiy1            += ty;
1060             fiz1            += tz;
1061             f[j_coord_offset+DIM*2+XX] -= tx;
1062             f[j_coord_offset+DIM*2+YY] -= ty;
1063             f[j_coord_offset+DIM*2+ZZ] -= tz;
1064
1065             /**************************
1066              * CALCULATE INTERACTIONS *
1067              **************************/
1068
1069             r13              = rsq13*rinv13;
1070
1071             /* EWALD ELECTROSTATICS */
1072
1073             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1074             ewrt             = r13*ewtabscale;
1075             ewitab           = ewrt;
1076             eweps            = ewrt-ewitab;
1077             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1078             felec            = qq13*rinv13*(rinvsq13-felec);
1079
1080             fscal            = felec;
1081
1082             /* Calculate temporary vectorial force */
1083             tx               = fscal*dx13;
1084             ty               = fscal*dy13;
1085             tz               = fscal*dz13;
1086
1087             /* Update vectorial force */
1088             fix1            += tx;
1089             fiy1            += ty;
1090             fiz1            += tz;
1091             f[j_coord_offset+DIM*3+XX] -= tx;
1092             f[j_coord_offset+DIM*3+YY] -= ty;
1093             f[j_coord_offset+DIM*3+ZZ] -= tz;
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             r21              = rsq21*rinv21;
1100
1101             /* EWALD ELECTROSTATICS */
1102
1103             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1104             ewrt             = r21*ewtabscale;
1105             ewitab           = ewrt;
1106             eweps            = ewrt-ewitab;
1107             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1108             felec            = qq21*rinv21*(rinvsq21-felec);
1109
1110             fscal            = felec;
1111
1112             /* Calculate temporary vectorial force */
1113             tx               = fscal*dx21;
1114             ty               = fscal*dy21;
1115             tz               = fscal*dz21;
1116
1117             /* Update vectorial force */
1118             fix2            += tx;
1119             fiy2            += ty;
1120             fiz2            += tz;
1121             f[j_coord_offset+DIM*1+XX] -= tx;
1122             f[j_coord_offset+DIM*1+YY] -= ty;
1123             f[j_coord_offset+DIM*1+ZZ] -= tz;
1124
1125             /**************************
1126              * CALCULATE INTERACTIONS *
1127              **************************/
1128
1129             r22              = rsq22*rinv22;
1130
1131             /* EWALD ELECTROSTATICS */
1132
1133             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1134             ewrt             = r22*ewtabscale;
1135             ewitab           = ewrt;
1136             eweps            = ewrt-ewitab;
1137             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1138             felec            = qq22*rinv22*(rinvsq22-felec);
1139
1140             fscal            = felec;
1141
1142             /* Calculate temporary vectorial force */
1143             tx               = fscal*dx22;
1144             ty               = fscal*dy22;
1145             tz               = fscal*dz22;
1146
1147             /* Update vectorial force */
1148             fix2            += tx;
1149             fiy2            += ty;
1150             fiz2            += tz;
1151             f[j_coord_offset+DIM*2+XX] -= tx;
1152             f[j_coord_offset+DIM*2+YY] -= ty;
1153             f[j_coord_offset+DIM*2+ZZ] -= tz;
1154
1155             /**************************
1156              * CALCULATE INTERACTIONS *
1157              **************************/
1158
1159             r23              = rsq23*rinv23;
1160
1161             /* EWALD ELECTROSTATICS */
1162
1163             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1164             ewrt             = r23*ewtabscale;
1165             ewitab           = ewrt;
1166             eweps            = ewrt-ewitab;
1167             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1168             felec            = qq23*rinv23*(rinvsq23-felec);
1169
1170             fscal            = felec;
1171
1172             /* Calculate temporary vectorial force */
1173             tx               = fscal*dx23;
1174             ty               = fscal*dy23;
1175             tz               = fscal*dz23;
1176
1177             /* Update vectorial force */
1178             fix2            += tx;
1179             fiy2            += ty;
1180             fiz2            += tz;
1181             f[j_coord_offset+DIM*3+XX] -= tx;
1182             f[j_coord_offset+DIM*3+YY] -= ty;
1183             f[j_coord_offset+DIM*3+ZZ] -= tz;
1184
1185             /**************************
1186              * CALCULATE INTERACTIONS *
1187              **************************/
1188
1189             r31              = rsq31*rinv31;
1190
1191             /* EWALD ELECTROSTATICS */
1192
1193             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1194             ewrt             = r31*ewtabscale;
1195             ewitab           = ewrt;
1196             eweps            = ewrt-ewitab;
1197             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1198             felec            = qq31*rinv31*(rinvsq31-felec);
1199
1200             fscal            = felec;
1201
1202             /* Calculate temporary vectorial force */
1203             tx               = fscal*dx31;
1204             ty               = fscal*dy31;
1205             tz               = fscal*dz31;
1206
1207             /* Update vectorial force */
1208             fix3            += tx;
1209             fiy3            += ty;
1210             fiz3            += tz;
1211             f[j_coord_offset+DIM*1+XX] -= tx;
1212             f[j_coord_offset+DIM*1+YY] -= ty;
1213             f[j_coord_offset+DIM*1+ZZ] -= tz;
1214
1215             /**************************
1216              * CALCULATE INTERACTIONS *
1217              **************************/
1218
1219             r32              = rsq32*rinv32;
1220
1221             /* EWALD ELECTROSTATICS */
1222
1223             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1224             ewrt             = r32*ewtabscale;
1225             ewitab           = ewrt;
1226             eweps            = ewrt-ewitab;
1227             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1228             felec            = qq32*rinv32*(rinvsq32-felec);
1229
1230             fscal            = felec;
1231
1232             /* Calculate temporary vectorial force */
1233             tx               = fscal*dx32;
1234             ty               = fscal*dy32;
1235             tz               = fscal*dz32;
1236
1237             /* Update vectorial force */
1238             fix3            += tx;
1239             fiy3            += ty;
1240             fiz3            += tz;
1241             f[j_coord_offset+DIM*2+XX] -= tx;
1242             f[j_coord_offset+DIM*2+YY] -= ty;
1243             f[j_coord_offset+DIM*2+ZZ] -= tz;
1244
1245             /**************************
1246              * CALCULATE INTERACTIONS *
1247              **************************/
1248
1249             r33              = rsq33*rinv33;
1250
1251             /* EWALD ELECTROSTATICS */
1252
1253             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1254             ewrt             = r33*ewtabscale;
1255             ewitab           = ewrt;
1256             eweps            = ewrt-ewitab;
1257             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1258             felec            = qq33*rinv33*(rinvsq33-felec);
1259
1260             fscal            = felec;
1261
1262             /* Calculate temporary vectorial force */
1263             tx               = fscal*dx33;
1264             ty               = fscal*dy33;
1265             tz               = fscal*dz33;
1266
1267             /* Update vectorial force */
1268             fix3            += tx;
1269             fiy3            += ty;
1270             fiz3            += tz;
1271             f[j_coord_offset+DIM*3+XX] -= tx;
1272             f[j_coord_offset+DIM*3+YY] -= ty;
1273             f[j_coord_offset+DIM*3+ZZ] -= tz;
1274
1275             /* Inner loop uses 344 flops */
1276         }
1277         /* End of innermost loop */
1278
1279         tx = ty = tz = 0;
1280         f[i_coord_offset+DIM*0+XX] += fix0;
1281         f[i_coord_offset+DIM*0+YY] += fiy0;
1282         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1283         tx                         += fix0;
1284         ty                         += fiy0;
1285         tz                         += fiz0;
1286         f[i_coord_offset+DIM*1+XX] += fix1;
1287         f[i_coord_offset+DIM*1+YY] += fiy1;
1288         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1289         tx                         += fix1;
1290         ty                         += fiy1;
1291         tz                         += fiz1;
1292         f[i_coord_offset+DIM*2+XX] += fix2;
1293         f[i_coord_offset+DIM*2+YY] += fiy2;
1294         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1295         tx                         += fix2;
1296         ty                         += fiy2;
1297         tz                         += fiz2;
1298         f[i_coord_offset+DIM*3+XX] += fix3;
1299         f[i_coord_offset+DIM*3+YY] += fiy3;
1300         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1301         tx                         += fix3;
1302         ty                         += fiy3;
1303         tz                         += fiz3;
1304         fshift[i_shift_offset+XX]  += tx;
1305         fshift[i_shift_offset+YY]  += ty;
1306         fshift[i_shift_offset+ZZ]  += tz;
1307
1308         /* Increment number of inner iterations */
1309         inneriter                  += j_index_end - j_index_start;
1310
1311         /* Outer loop uses 39 flops */
1312     }
1313
1314     /* Increment number of outer iterations */
1315     outeriter        += nri;
1316
1317     /* Update outer/inner flops */
1318
1319     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*344);
1320 }