src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     int              ewitab;
 105     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 106     real             *ewtab;
 107
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = fr->epsfac;
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     sh_ewald         = fr->ic->sh_ewald;
 126     ewtab            = fr->ic->tabq_coul_FDV0;
 127     ewtabscale       = fr->ic->tabq_scale;
 128     ewtabhalfspace   = 0.5/ewtabscale;
 129
 130     /* Setup water-specific parameters */
 131     inr              = nlist->iinr[0];
 132     iq1              = facel*charge[inr+1];
 133     iq2              = facel*charge[inr+2];
 134     iq3              = facel*charge[inr+3];
 135     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 136
 137     jq1              = charge[inr+1];
 138     jq2              = charge[inr+2];
 139     jq3              = charge[inr+3];
 140     vdwjidx0         = 3*vdwtype[inr+0];
 141     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 142     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 143     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 144     qq11             = iq1*jq1;
 145     qq12             = iq1*jq2;
 146     qq13             = iq1*jq3;
 147     qq21             = iq2*jq1;
 148     qq22             = iq2*jq2;
 149     qq23             = iq2*jq3;
 150     qq31             = iq3*jq1;
 151     qq32             = iq3*jq2;
 152     qq33             = iq3*jq3;
 153
 154     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 155     rcutoff          = fr->rcoulomb;
 156     rcutoff2         = rcutoff*rcutoff;
 157
 158     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 159     rvdw             = fr->rvdw;
 160
 161     outeriter        = 0;
 162     inneriter        = 0;
 163
 164     /* Start outer loop over neighborlists */
 165     for(iidx=0; iidx<nri; iidx++)
 166     {
 167         /* Load shift vector for this list */
 168         i_shift_offset   = DIM*shiftidx[iidx];
 169         shX              = shiftvec[i_shift_offset+XX];
 170         shY              = shiftvec[i_shift_offset+YY];
 171         shZ              = shiftvec[i_shift_offset+ZZ];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 183         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 184         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 185         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 186         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 187         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 188         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 189         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 190         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 191         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 192         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 193         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 194
 195         fix0             = 0.0;
 196         fiy0             = 0.0;
 197         fiz0             = 0.0;
 198         fix1             = 0.0;
 199         fiy1             = 0.0;
 200         fiz1             = 0.0;
 201         fix2             = 0.0;
 202         fiy2             = 0.0;
 203         fiz2             = 0.0;
 204         fix3             = 0.0;
 205         fiy3             = 0.0;
 206         fiz3             = 0.0;
 207
 208         /* Reset potential sums */
 209         velecsum         = 0.0;
 210         vvdwsum          = 0.0;
 211
 212         /* Start inner kernel loop */
 213         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 214         {
 215             /* Get j neighbor index, and coordinate index */
 216             jnr              = jjnr[jidx];
 217             j_coord_offset   = DIM*jnr;
 218
 219             /* load j atom coordinates */
 220             jx0              = x[j_coord_offset+DIM*0+XX];
 221             jy0              = x[j_coord_offset+DIM*0+YY];
 222             jz0              = x[j_coord_offset+DIM*0+ZZ];
 223             jx1              = x[j_coord_offset+DIM*1+XX];
 224             jy1              = x[j_coord_offset+DIM*1+YY];
 225             jz1              = x[j_coord_offset+DIM*1+ZZ];
 226             jx2              = x[j_coord_offset+DIM*2+XX];
 227             jy2              = x[j_coord_offset+DIM*2+YY];
 228             jz2              = x[j_coord_offset+DIM*2+ZZ];
 229             jx3              = x[j_coord_offset+DIM*3+XX];
 230             jy3              = x[j_coord_offset+DIM*3+YY];
 231             jz3              = x[j_coord_offset+DIM*3+ZZ];
 232
 233             /* Calculate displacement vector */
 234             dx00             = ix0 - jx0;
 235             dy00             = iy0 - jy0;
 236             dz00             = iz0 - jz0;
 237             dx11             = ix1 - jx1;
 238             dy11             = iy1 - jy1;
 239             dz11             = iz1 - jz1;
 240             dx12             = ix1 - jx2;
 241             dy12             = iy1 - jy2;
 242             dz12             = iz1 - jz2;
 243             dx13             = ix1 - jx3;
 244             dy13             = iy1 - jy3;
 245             dz13             = iz1 - jz3;
 246             dx21             = ix2 - jx1;
 247             dy21             = iy2 - jy1;
 248             dz21             = iz2 - jz1;
 249             dx22             = ix2 - jx2;
 250             dy22             = iy2 - jy2;
 251             dz22             = iz2 - jz2;
 252             dx23             = ix2 - jx3;
 253             dy23             = iy2 - jy3;
 254             dz23             = iz2 - jz3;
 255             dx31             = ix3 - jx1;
 256             dy31             = iy3 - jy1;
 257             dz31             = iz3 - jz1;
 258             dx32             = ix3 - jx2;
 259             dy32             = iy3 - jy2;
 260             dz32             = iz3 - jz2;
 261             dx33             = ix3 - jx3;
 262             dy33             = iy3 - jy3;
 263             dz33             = iz3 - jz3;
 264
 265             /* Calculate squared distance and things based on it */
 266             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 267             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 268             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 269             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 270             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 271             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 272             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 273             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 274             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 275             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 276
 277             rinv00           = gmx_invsqrt(rsq00);
 278             rinv11           = gmx_invsqrt(rsq11);
 279             rinv12           = gmx_invsqrt(rsq12);
 280             rinv13           = gmx_invsqrt(rsq13);
 281             rinv21           = gmx_invsqrt(rsq21);
 282             rinv22           = gmx_invsqrt(rsq22);
 283             rinv23           = gmx_invsqrt(rsq23);
 284             rinv31           = gmx_invsqrt(rsq31);
 285             rinv32           = gmx_invsqrt(rsq32);
 286             rinv33           = gmx_invsqrt(rsq33);
 287
 288             rinvsq00         = rinv00*rinv00;
 289             rinvsq11         = rinv11*rinv11;
 290             rinvsq12         = rinv12*rinv12;
 291             rinvsq13         = rinv13*rinv13;
 292             rinvsq21         = rinv21*rinv21;
 293             rinvsq22         = rinv22*rinv22;
 294             rinvsq23         = rinv23*rinv23;
 295             rinvsq31         = rinv31*rinv31;
 296             rinvsq32         = rinv32*rinv32;
 297             rinvsq33         = rinv33*rinv33;
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             if (rsq00<rcutoff2)
 304             {
 305
 306             r00              = rsq00*rinv00;
 307
 308             /* BUCKINGHAM DISPERSION/REPULSION */
 309             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 310             vvdw6            = c6_00*rinvsix;
 311             br               = cexp2_00*r00;
 312             vvdwexp          = cexp1_00*exp(-br);
 313             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 314             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 315
 316             /* Update potential sums from outer loop */
 317             vvdwsum         += vvdw;
 318
 319             fscal            = fvdw;
 320
 321             /* Calculate temporary vectorial force */
 322             tx               = fscal*dx00;
 323             ty               = fscal*dy00;
 324             tz               = fscal*dz00;
 325
 326             /* Update vectorial force */
 327             fix0            += tx;
 328             fiy0            += ty;
 329             fiz0            += tz;
 330             f[j_coord_offset+DIM*0+XX] -= tx;
 331             f[j_coord_offset+DIM*0+YY] -= ty;
 332             f[j_coord_offset+DIM*0+ZZ] -= tz;
 333
 334             }
 335
 336             /**************************
 337              * CALCULATE INTERACTIONS *
 338              **************************/
 339
 340             if (rsq11<rcutoff2)
 341             {
 342
 343             r11              = rsq11*rinv11;
 344
 345             /* EWALD ELECTROSTATICS */
 346
 347             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 348             ewrt             = r11*ewtabscale;
 349             ewitab           = ewrt;
 350             eweps            = ewrt-ewitab;
 351             ewitab           = 4*ewitab;
 352             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 353             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 354             felec            = qq11*rinv11*(rinvsq11-felec);
 355
 356             /* Update potential sums from outer loop */
 357             velecsum        += velec;
 358
 359             fscal            = felec;
 360
 361             /* Calculate temporary vectorial force */
 362             tx               = fscal*dx11;
 363             ty               = fscal*dy11;
 364             tz               = fscal*dz11;
 365
 366             /* Update vectorial force */
 367             fix1            += tx;
 368             fiy1            += ty;
 369             fiz1            += tz;
 370             f[j_coord_offset+DIM*1+XX] -= tx;
 371             f[j_coord_offset+DIM*1+YY] -= ty;
 372             f[j_coord_offset+DIM*1+ZZ] -= tz;
 373
 374             }
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             if (rsq12<rcutoff2)
 381             {
 382
 383             r12              = rsq12*rinv12;
 384
 385             /* EWALD ELECTROSTATICS */
 386
 387             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 388             ewrt             = r12*ewtabscale;
 389             ewitab           = ewrt;
 390             eweps            = ewrt-ewitab;
 391             ewitab           = 4*ewitab;
 392             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 393             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 394             felec            = qq12*rinv12*(rinvsq12-felec);
 395
 396             /* Update potential sums from outer loop */
 397             velecsum        += velec;
 398
 399             fscal            = felec;
 400
 401             /* Calculate temporary vectorial force */
 402             tx               = fscal*dx12;
 403             ty               = fscal*dy12;
 404             tz               = fscal*dz12;
 405
 406             /* Update vectorial force */
 407             fix1            += tx;
 408             fiy1            += ty;
 409             fiz1            += tz;
 410             f[j_coord_offset+DIM*2+XX] -= tx;
 411             f[j_coord_offset+DIM*2+YY] -= ty;
 412             f[j_coord_offset+DIM*2+ZZ] -= tz;
 413
 414             }
 415
 416             /**************************
 417              * CALCULATE INTERACTIONS *
 418              **************************/
 419
 420             if (rsq13<rcutoff2)
 421             {
 422
 423             r13              = rsq13*rinv13;
 424
 425             /* EWALD ELECTROSTATICS */
 426
 427             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 428             ewrt             = r13*ewtabscale;
 429             ewitab           = ewrt;
 430             eweps            = ewrt-ewitab;
 431             ewitab           = 4*ewitab;
 432             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 433             velec            = qq13*((rinv13-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 434             felec            = qq13*rinv13*(rinvsq13-felec);
 435
 436             /* Update potential sums from outer loop */
 437             velecsum        += velec;
 438
 439             fscal            = felec;
 440
 441             /* Calculate temporary vectorial force */
 442             tx               = fscal*dx13;
 443             ty               = fscal*dy13;
 444             tz               = fscal*dz13;
 445
 446             /* Update vectorial force */
 447             fix1            += tx;
 448             fiy1            += ty;
 449             fiz1            += tz;
 450             f[j_coord_offset+DIM*3+XX] -= tx;
 451             f[j_coord_offset+DIM*3+YY] -= ty;
 452             f[j_coord_offset+DIM*3+ZZ] -= tz;
 453
 454             }
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             if (rsq21<rcutoff2)
 461             {
 462
 463             r21              = rsq21*rinv21;
 464
 465             /* EWALD ELECTROSTATICS */
 466
 467             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 468             ewrt             = r21*ewtabscale;
 469             ewitab           = ewrt;
 470             eweps            = ewrt-ewitab;
 471             ewitab           = 4*ewitab;
 472             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 473             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 474             felec            = qq21*rinv21*(rinvsq21-felec);
 475
 476             /* Update potential sums from outer loop */
 477             velecsum        += velec;
 478
 479             fscal            = felec;
 480
 481             /* Calculate temporary vectorial force */
 482             tx               = fscal*dx21;
 483             ty               = fscal*dy21;
 484             tz               = fscal*dz21;
 485
 486             /* Update vectorial force */
 487             fix2            += tx;
 488             fiy2            += ty;
 489             fiz2            += tz;
 490             f[j_coord_offset+DIM*1+XX] -= tx;
 491             f[j_coord_offset+DIM*1+YY] -= ty;
 492             f[j_coord_offset+DIM*1+ZZ] -= tz;
 493
 494             }
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             if (rsq22<rcutoff2)
 501             {
 502
 503             r22              = rsq22*rinv22;
 504
 505             /* EWALD ELECTROSTATICS */
 506
 507             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 508             ewrt             = r22*ewtabscale;
 509             ewitab           = ewrt;
 510             eweps            = ewrt-ewitab;
 511             ewitab           = 4*ewitab;
 512             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 513             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 514             felec            = qq22*rinv22*(rinvsq22-felec);
 515
 516             /* Update potential sums from outer loop */
 517             velecsum        += velec;
 518
 519             fscal            = felec;
 520
 521             /* Calculate temporary vectorial force */
 522             tx               = fscal*dx22;
 523             ty               = fscal*dy22;
 524             tz               = fscal*dz22;
 525
 526             /* Update vectorial force */
 527             fix2            += tx;
 528             fiy2            += ty;
 529             fiz2            += tz;
 530             f[j_coord_offset+DIM*2+XX] -= tx;
 531             f[j_coord_offset+DIM*2+YY] -= ty;
 532             f[j_coord_offset+DIM*2+ZZ] -= tz;
 533
 534             }
 535
 536             /**************************
 537              * CALCULATE INTERACTIONS *
 538              **************************/
 539
 540             if (rsq23<rcutoff2)
 541             {
 542
 543             r23              = rsq23*rinv23;
 544
 545             /* EWALD ELECTROSTATICS */
 546
 547             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 548             ewrt             = r23*ewtabscale;
 549             ewitab           = ewrt;
 550             eweps            = ewrt-ewitab;
 551             ewitab           = 4*ewitab;
 552             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 553             velec            = qq23*((rinv23-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 554             felec            = qq23*rinv23*(rinvsq23-felec);
 555
 556             /* Update potential sums from outer loop */
 557             velecsum        += velec;
 558
 559             fscal            = felec;
 560
 561             /* Calculate temporary vectorial force */
 562             tx               = fscal*dx23;
 563             ty               = fscal*dy23;
 564             tz               = fscal*dz23;
 565
 566             /* Update vectorial force */
 567             fix2            += tx;
 568             fiy2            += ty;
 569             fiz2            += tz;
 570             f[j_coord_offset+DIM*3+XX] -= tx;
 571             f[j_coord_offset+DIM*3+YY] -= ty;
 572             f[j_coord_offset+DIM*3+ZZ] -= tz;
 573
 574             }
 575
 576             /**************************
 577              * CALCULATE INTERACTIONS *
 578              **************************/
 579
 580             if (rsq31<rcutoff2)
 581             {
 582
 583             r31              = rsq31*rinv31;
 584
 585             /* EWALD ELECTROSTATICS */
 586
 587             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 588             ewrt             = r31*ewtabscale;
 589             ewitab           = ewrt;
 590             eweps            = ewrt-ewitab;
 591             ewitab           = 4*ewitab;
 592             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 593             velec            = qq31*((rinv31-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 594             felec            = qq31*rinv31*(rinvsq31-felec);
 595
 596             /* Update potential sums from outer loop */
 597             velecsum        += velec;
 598
 599             fscal            = felec;
 600
 601             /* Calculate temporary vectorial force */
 602             tx               = fscal*dx31;
 603             ty               = fscal*dy31;
 604             tz               = fscal*dz31;
 605
 606             /* Update vectorial force */
 607             fix3            += tx;
 608             fiy3            += ty;
 609             fiz3            += tz;
 610             f[j_coord_offset+DIM*1+XX] -= tx;
 611             f[j_coord_offset+DIM*1+YY] -= ty;
 612             f[j_coord_offset+DIM*1+ZZ] -= tz;
 613
 614             }
 615
 616             /**************************
 617              * CALCULATE INTERACTIONS *
 618              **************************/
 619
 620             if (rsq32<rcutoff2)
 621             {
 622
 623             r32              = rsq32*rinv32;
 624
 625             /* EWALD ELECTROSTATICS */
 626
 627             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 628             ewrt             = r32*ewtabscale;
 629             ewitab           = ewrt;
 630             eweps            = ewrt-ewitab;
 631             ewitab           = 4*ewitab;
 632             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 633             velec            = qq32*((rinv32-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 634             felec            = qq32*rinv32*(rinvsq32-felec);
 635
 636             /* Update potential sums from outer loop */
 637             velecsum        += velec;
 638
 639             fscal            = felec;
 640
 641             /* Calculate temporary vectorial force */
 642             tx               = fscal*dx32;
 643             ty               = fscal*dy32;
 644             tz               = fscal*dz32;
 645
 646             /* Update vectorial force */
 647             fix3            += tx;
 648             fiy3            += ty;
 649             fiz3            += tz;
 650             f[j_coord_offset+DIM*2+XX] -= tx;
 651             f[j_coord_offset+DIM*2+YY] -= ty;
 652             f[j_coord_offset+DIM*2+ZZ] -= tz;
 653
 654             }
 655
 656             /**************************
 657              * CALCULATE INTERACTIONS *
 658              **************************/
 659
 660             if (rsq33<rcutoff2)
 661             {
 662
 663             r33              = rsq33*rinv33;
 664
 665             /* EWALD ELECTROSTATICS */
 666
 667             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 668             ewrt             = r33*ewtabscale;
 669             ewitab           = ewrt;
 670             eweps            = ewrt-ewitab;
 671             ewitab           = 4*ewitab;
 672             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 673             velec            = qq33*((rinv33-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 674             felec            = qq33*rinv33*(rinvsq33-felec);
 675
 676             /* Update potential sums from outer loop */
 677             velecsum        += velec;
 678
 679             fscal            = felec;
 680
 681             /* Calculate temporary vectorial force */
 682             tx               = fscal*dx33;
 683             ty               = fscal*dy33;
 684             tz               = fscal*dz33;
 685
 686             /* Update vectorial force */
 687             fix3            += tx;
 688             fiy3            += ty;
 689             fiz3            += tz;
 690             f[j_coord_offset+DIM*3+XX] -= tx;
 691             f[j_coord_offset+DIM*3+YY] -= ty;
 692             f[j_coord_offset+DIM*3+ZZ] -= tz;
 693
 694             }
 695
 696             /* Inner loop uses 461 flops */
 697         }
 698         /* End of innermost loop */
 699
 700         tx = ty = tz = 0;
 701         f[i_coord_offset+DIM*0+XX] += fix0;
 702         f[i_coord_offset+DIM*0+YY] += fiy0;
 703         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 704         tx                         += fix0;
 705         ty                         += fiy0;
 706         tz                         += fiz0;
 707         f[i_coord_offset+DIM*1+XX] += fix1;
 708         f[i_coord_offset+DIM*1+YY] += fiy1;
 709         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 710         tx                         += fix1;
 711         ty                         += fiy1;
 712         tz                         += fiz1;
 713         f[i_coord_offset+DIM*2+XX] += fix2;
 714         f[i_coord_offset+DIM*2+YY] += fiy2;
 715         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 716         tx                         += fix2;
 717         ty                         += fiy2;
 718         tz                         += fiz2;
 719         f[i_coord_offset+DIM*3+XX] += fix3;
 720         f[i_coord_offset+DIM*3+YY] += fiy3;
 721         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 722         tx                         += fix3;
 723         ty                         += fiy3;
 724         tz                         += fiz3;
 725         fshift[i_shift_offset+XX]  += tx;
 726         fshift[i_shift_offset+YY]  += ty;
 727         fshift[i_shift_offset+ZZ]  += tz;
 728
 729         ggid                        = gid[iidx];
 730         /* Update potential energies */
 731         kernel_data->energygrp_elec[ggid] += velecsum;
 732         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 733
 734         /* Increment number of inner iterations */
 735         inneriter                  += j_index_end - j_index_start;
 736
 737         /* Outer loop uses 41 flops */
 738     }
 739
 740     /* Increment number of outer iterations */
 741     outeriter        += nri;
 742
 743     /* Update outer/inner flops */
 744
 745     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*461);
 746 }
 747 /*
 748  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_F_c
 749  * Electrostatics interaction: Ewald
 750  * VdW interaction:            Buckingham
 751  * Geometry:                   Water4-Water4
 752  * Calculate force/pot:        Force
 753  */
 754 void
 755 nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_F_c
 756                     (t_nblist                    * gmx_restrict       nlist,
 757                      rvec                        * gmx_restrict          xx,
 758                      rvec                        * gmx_restrict          ff,
 759                      t_forcerec                  * gmx_restrict          fr,
 760                      t_mdatoms                   * gmx_restrict     mdatoms,
 761                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 762                      t_nrnb                      * gmx_restrict        nrnb)
 763 {
 764     int              i_shift_offset,i_coord_offset,j_coord_offset;
 765     int              j_index_start,j_index_end;
 766     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 767     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 768     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 769     real             *shiftvec,*fshift,*x,*f;
 770     int              vdwioffset0;
 771     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 772     int              vdwioffset1;
 773     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 774     int              vdwioffset2;
 775     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 776     int              vdwioffset3;
 777     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 778     int              vdwjidx0;
 779     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 780     int              vdwjidx1;
 781     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 782     int              vdwjidx2;
 783     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 784     int              vdwjidx3;
 785     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 786     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 787     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 788     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 789     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 790     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 791     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 792     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 793     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 794     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 795     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 796     real             velec,felec,velecsum,facel,crf,krf,krf2;
 797     real             *charge;
 798     int              nvdwtype;
 799     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 800     int              *vdwtype;
 801     real             *vdwparam;
 802     int              ewitab;
 803     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 804     real             *ewtab;
 805
 806     x                = xx[0];
 807     f                = ff[0];
 808
 809     nri              = nlist->nri;
 810     iinr             = nlist->iinr;
 811     jindex           = nlist->jindex;
 812     jjnr             = nlist->jjnr;
 813     shiftidx         = nlist->shift;
 814     gid              = nlist->gid;
 815     shiftvec         = fr->shift_vec[0];
 816     fshift           = fr->fshift[0];
 817     facel            = fr->epsfac;
 818     charge           = mdatoms->chargeA;
 819     nvdwtype         = fr->ntype;
 820     vdwparam         = fr->nbfp;
 821     vdwtype          = mdatoms->typeA;
 822
 823     sh_ewald         = fr->ic->sh_ewald;
 824     ewtab            = fr->ic->tabq_coul_F;
 825     ewtabscale       = fr->ic->tabq_scale;
 826     ewtabhalfspace   = 0.5/ewtabscale;
 827
 828     /* Setup water-specific parameters */
 829     inr              = nlist->iinr[0];
 830     iq1              = facel*charge[inr+1];
 831     iq2              = facel*charge[inr+2];
 832     iq3              = facel*charge[inr+3];
 833     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 834
 835     jq1              = charge[inr+1];
 836     jq2              = charge[inr+2];
 837     jq3              = charge[inr+3];
 838     vdwjidx0         = 3*vdwtype[inr+0];
 839     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 840     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 841     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 842     qq11             = iq1*jq1;
 843     qq12             = iq1*jq2;
 844     qq13             = iq1*jq3;
 845     qq21             = iq2*jq1;
 846     qq22             = iq2*jq2;
 847     qq23             = iq2*jq3;
 848     qq31             = iq3*jq1;
 849     qq32             = iq3*jq2;
 850     qq33             = iq3*jq3;
 851
 852     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 853     rcutoff          = fr->rcoulomb;
 854     rcutoff2         = rcutoff*rcutoff;
 855
 856     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 857     rvdw             = fr->rvdw;
 858
 859     outeriter        = 0;
 860     inneriter        = 0;
 861
 862     /* Start outer loop over neighborlists */
 863     for(iidx=0; iidx<nri; iidx++)
 864     {
 865         /* Load shift vector for this list */
 866         i_shift_offset   = DIM*shiftidx[iidx];
 867         shX              = shiftvec[i_shift_offset+XX];
 868         shY              = shiftvec[i_shift_offset+YY];
 869         shZ              = shiftvec[i_shift_offset+ZZ];
 870
 871         /* Load limits for loop over neighbors */
 872         j_index_start    = jindex[iidx];
 873         j_index_end      = jindex[iidx+1];
 874
 875         /* Get outer coordinate index */
 876         inr              = iinr[iidx];
 877         i_coord_offset   = DIM*inr;
 878
 879         /* Load i particle coords and add shift vector */
 880         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 881         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 882         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 883         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 884         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 885         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 886         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 887         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 888         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 889         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 890         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 891         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 892
 893         fix0             = 0.0;
 894         fiy0             = 0.0;
 895         fiz0             = 0.0;
 896         fix1             = 0.0;
 897         fiy1             = 0.0;
 898         fiz1             = 0.0;
 899         fix2             = 0.0;
 900         fiy2             = 0.0;
 901         fiz2             = 0.0;
 902         fix3             = 0.0;
 903         fiy3             = 0.0;
 904         fiz3             = 0.0;
 905
 906         /* Start inner kernel loop */
 907         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 908         {
 909             /* Get j neighbor index, and coordinate index */
 910             jnr              = jjnr[jidx];
 911             j_coord_offset   = DIM*jnr;
 912
 913             /* load j atom coordinates */
 914             jx0              = x[j_coord_offset+DIM*0+XX];
 915             jy0              = x[j_coord_offset+DIM*0+YY];
 916             jz0              = x[j_coord_offset+DIM*0+ZZ];
 917             jx1              = x[j_coord_offset+DIM*1+XX];
 918             jy1              = x[j_coord_offset+DIM*1+YY];
 919             jz1              = x[j_coord_offset+DIM*1+ZZ];
 920             jx2              = x[j_coord_offset+DIM*2+XX];
 921             jy2              = x[j_coord_offset+DIM*2+YY];
 922             jz2              = x[j_coord_offset+DIM*2+ZZ];
 923             jx3              = x[j_coord_offset+DIM*3+XX];
 924             jy3              = x[j_coord_offset+DIM*3+YY];
 925             jz3              = x[j_coord_offset+DIM*3+ZZ];
 926
 927             /* Calculate displacement vector */
 928             dx00             = ix0 - jx0;
 929             dy00             = iy0 - jy0;
 930             dz00             = iz0 - jz0;
 931             dx11             = ix1 - jx1;
 932             dy11             = iy1 - jy1;
 933             dz11             = iz1 - jz1;
 934             dx12             = ix1 - jx2;
 935             dy12             = iy1 - jy2;
 936             dz12             = iz1 - jz2;
 937             dx13             = ix1 - jx3;
 938             dy13             = iy1 - jy3;
 939             dz13             = iz1 - jz3;
 940             dx21             = ix2 - jx1;
 941             dy21             = iy2 - jy1;
 942             dz21             = iz2 - jz1;
 943             dx22             = ix2 - jx2;
 944             dy22             = iy2 - jy2;
 945             dz22             = iz2 - jz2;
 946             dx23             = ix2 - jx3;
 947             dy23             = iy2 - jy3;
 948             dz23             = iz2 - jz3;
 949             dx31             = ix3 - jx1;
 950             dy31             = iy3 - jy1;
 951             dz31             = iz3 - jz1;
 952             dx32             = ix3 - jx2;
 953             dy32             = iy3 - jy2;
 954             dz32             = iz3 - jz2;
 955             dx33             = ix3 - jx3;
 956             dy33             = iy3 - jy3;
 957             dz33             = iz3 - jz3;
 958
 959             /* Calculate squared distance and things based on it */
 960             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 961             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 962             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 963             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 964             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 965             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 966             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 967             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 968             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 969             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 970
 971             rinv00           = gmx_invsqrt(rsq00);
 972             rinv11           = gmx_invsqrt(rsq11);
 973             rinv12           = gmx_invsqrt(rsq12);
 974             rinv13           = gmx_invsqrt(rsq13);
 975             rinv21           = gmx_invsqrt(rsq21);
 976             rinv22           = gmx_invsqrt(rsq22);
 977             rinv23           = gmx_invsqrt(rsq23);
 978             rinv31           = gmx_invsqrt(rsq31);
 979             rinv32           = gmx_invsqrt(rsq32);
 980             rinv33           = gmx_invsqrt(rsq33);
 981
 982             rinvsq00         = rinv00*rinv00;
 983             rinvsq11         = rinv11*rinv11;
 984             rinvsq12         = rinv12*rinv12;
 985             rinvsq13         = rinv13*rinv13;
 986             rinvsq21         = rinv21*rinv21;
 987             rinvsq22         = rinv22*rinv22;
 988             rinvsq23         = rinv23*rinv23;
 989             rinvsq31         = rinv31*rinv31;
 990             rinvsq32         = rinv32*rinv32;
 991             rinvsq33         = rinv33*rinv33;
 992
 993             /**************************
 994              * CALCULATE INTERACTIONS *
 995              **************************/
 996
 997             if (rsq00<rcutoff2)
 998             {
 999
1000             r00              = rsq00*rinv00;
1001
1002             /* BUCKINGHAM DISPERSION/REPULSION */
1003             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
1004             vvdw6            = c6_00*rinvsix;
1005             br               = cexp2_00*r00;
1006             vvdwexp          = cexp1_00*exp(-br);
1007             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
1008
1009             fscal            = fvdw;
1010
1011             /* Calculate temporary vectorial force */
1012             tx               = fscal*dx00;
1013             ty               = fscal*dy00;
1014             tz               = fscal*dz00;
1015
1016             /* Update vectorial force */
1017             fix0            += tx;
1018             fiy0            += ty;
1019             fiz0            += tz;
1020             f[j_coord_offset+DIM*0+XX] -= tx;
1021             f[j_coord_offset+DIM*0+YY] -= ty;
1022             f[j_coord_offset+DIM*0+ZZ] -= tz;
1023
1024             }
1025
1026             /**************************
1027              * CALCULATE INTERACTIONS *
1028              **************************/
1029
1030             if (rsq11<rcutoff2)
1031             {
1032
1033             r11              = rsq11*rinv11;
1034
1035             /* EWALD ELECTROSTATICS */
1036
1037             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1038             ewrt             = r11*ewtabscale;
1039             ewitab           = ewrt;
1040             eweps            = ewrt-ewitab;
1041             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1042             felec            = qq11*rinv11*(rinvsq11-felec);
1043
1044             fscal            = felec;
1045
1046             /* Calculate temporary vectorial force */
1047             tx               = fscal*dx11;
1048             ty               = fscal*dy11;
1049             tz               = fscal*dz11;
1050
1051             /* Update vectorial force */
1052             fix1            += tx;
1053             fiy1            += ty;
1054             fiz1            += tz;
1055             f[j_coord_offset+DIM*1+XX] -= tx;
1056             f[j_coord_offset+DIM*1+YY] -= ty;
1057             f[j_coord_offset+DIM*1+ZZ] -= tz;
1058
1059             }
1060
1061             /**************************
1062              * CALCULATE INTERACTIONS *
1063              **************************/
1064
1065             if (rsq12<rcutoff2)
1066             {
1067
1068             r12              = rsq12*rinv12;
1069
1070             /* EWALD ELECTROSTATICS */
1071
1072             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1073             ewrt             = r12*ewtabscale;
1074             ewitab           = ewrt;
1075             eweps            = ewrt-ewitab;
1076             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1077             felec            = qq12*rinv12*(rinvsq12-felec);
1078
1079             fscal            = felec;
1080
1081             /* Calculate temporary vectorial force */
1082             tx               = fscal*dx12;
1083             ty               = fscal*dy12;
1084             tz               = fscal*dz12;
1085
1086             /* Update vectorial force */
1087             fix1            += tx;
1088             fiy1            += ty;
1089             fiz1            += tz;
1090             f[j_coord_offset+DIM*2+XX] -= tx;
1091             f[j_coord_offset+DIM*2+YY] -= ty;
1092             f[j_coord_offset+DIM*2+ZZ] -= tz;
1093
1094             }
1095
1096             /**************************
1097              * CALCULATE INTERACTIONS *
1098              **************************/
1099
1100             if (rsq13<rcutoff2)
1101             {
1102
1103             r13              = rsq13*rinv13;
1104
1105             /* EWALD ELECTROSTATICS */
1106
1107             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1108             ewrt             = r13*ewtabscale;
1109             ewitab           = ewrt;
1110             eweps            = ewrt-ewitab;
1111             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1112             felec            = qq13*rinv13*(rinvsq13-felec);
1113
1114             fscal            = felec;
1115
1116             /* Calculate temporary vectorial force */
1117             tx               = fscal*dx13;
1118             ty               = fscal*dy13;
1119             tz               = fscal*dz13;
1120
1121             /* Update vectorial force */
1122             fix1            += tx;
1123             fiy1            += ty;
1124             fiz1            += tz;
1125             f[j_coord_offset+DIM*3+XX] -= tx;
1126             f[j_coord_offset+DIM*3+YY] -= ty;
1127             f[j_coord_offset+DIM*3+ZZ] -= tz;
1128
1129             }
1130
1131             /**************************
1132              * CALCULATE INTERACTIONS *
1133              **************************/
1134
1135             if (rsq21<rcutoff2)
1136             {
1137
1138             r21              = rsq21*rinv21;
1139
1140             /* EWALD ELECTROSTATICS */
1141
1142             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1143             ewrt             = r21*ewtabscale;
1144             ewitab           = ewrt;
1145             eweps            = ewrt-ewitab;
1146             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1147             felec            = qq21*rinv21*(rinvsq21-felec);
1148
1149             fscal            = felec;
1150
1151             /* Calculate temporary vectorial force */
1152             tx               = fscal*dx21;
1153             ty               = fscal*dy21;
1154             tz               = fscal*dz21;
1155
1156             /* Update vectorial force */
1157             fix2            += tx;
1158             fiy2            += ty;
1159             fiz2            += tz;
1160             f[j_coord_offset+DIM*1+XX] -= tx;
1161             f[j_coord_offset+DIM*1+YY] -= ty;
1162             f[j_coord_offset+DIM*1+ZZ] -= tz;
1163
1164             }
1165
1166             /**************************
1167              * CALCULATE INTERACTIONS *
1168              **************************/
1169
1170             if (rsq22<rcutoff2)
1171             {
1172
1173             r22              = rsq22*rinv22;
1174
1175             /* EWALD ELECTROSTATICS */
1176
1177             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1178             ewrt             = r22*ewtabscale;
1179             ewitab           = ewrt;
1180             eweps            = ewrt-ewitab;
1181             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1182             felec            = qq22*rinv22*(rinvsq22-felec);
1183
1184             fscal            = felec;
1185
1186             /* Calculate temporary vectorial force */
1187             tx               = fscal*dx22;
1188             ty               = fscal*dy22;
1189             tz               = fscal*dz22;
1190
1191             /* Update vectorial force */
1192             fix2            += tx;
1193             fiy2            += ty;
1194             fiz2            += tz;
1195             f[j_coord_offset+DIM*2+XX] -= tx;
1196             f[j_coord_offset+DIM*2+YY] -= ty;
1197             f[j_coord_offset+DIM*2+ZZ] -= tz;
1198
1199             }
1200
1201             /**************************
1202              * CALCULATE INTERACTIONS *
1203              **************************/
1204
1205             if (rsq23<rcutoff2)
1206             {
1207
1208             r23              = rsq23*rinv23;
1209
1210             /* EWALD ELECTROSTATICS */
1211
1212             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1213             ewrt             = r23*ewtabscale;
1214             ewitab           = ewrt;
1215             eweps            = ewrt-ewitab;
1216             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1217             felec            = qq23*rinv23*(rinvsq23-felec);
1218
1219             fscal            = felec;
1220
1221             /* Calculate temporary vectorial force */
1222             tx               = fscal*dx23;
1223             ty               = fscal*dy23;
1224             tz               = fscal*dz23;
1225
1226             /* Update vectorial force */
1227             fix2            += tx;
1228             fiy2            += ty;
1229             fiz2            += tz;
1230             f[j_coord_offset+DIM*3+XX] -= tx;
1231             f[j_coord_offset+DIM*3+YY] -= ty;
1232             f[j_coord_offset+DIM*3+ZZ] -= tz;
1233
1234             }
1235
1236             /**************************
1237              * CALCULATE INTERACTIONS *
1238              **************************/
1239
1240             if (rsq31<rcutoff2)
1241             {
1242
1243             r31              = rsq31*rinv31;
1244
1245             /* EWALD ELECTROSTATICS */
1246
1247             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1248             ewrt             = r31*ewtabscale;
1249             ewitab           = ewrt;
1250             eweps            = ewrt-ewitab;
1251             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1252             felec            = qq31*rinv31*(rinvsq31-felec);
1253
1254             fscal            = felec;
1255
1256             /* Calculate temporary vectorial force */
1257             tx               = fscal*dx31;
1258             ty               = fscal*dy31;
1259             tz               = fscal*dz31;
1260
1261             /* Update vectorial force */
1262             fix3            += tx;
1263             fiy3            += ty;
1264             fiz3            += tz;
1265             f[j_coord_offset+DIM*1+XX] -= tx;
1266             f[j_coord_offset+DIM*1+YY] -= ty;
1267             f[j_coord_offset+DIM*1+ZZ] -= tz;
1268
1269             }
1270
1271             /**************************
1272              * CALCULATE INTERACTIONS *
1273              **************************/
1274
1275             if (rsq32<rcutoff2)
1276             {
1277
1278             r32              = rsq32*rinv32;
1279
1280             /* EWALD ELECTROSTATICS */
1281
1282             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1283             ewrt             = r32*ewtabscale;
1284             ewitab           = ewrt;
1285             eweps            = ewrt-ewitab;
1286             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1287             felec            = qq32*rinv32*(rinvsq32-felec);
1288
1289             fscal            = felec;
1290
1291             /* Calculate temporary vectorial force */
1292             tx               = fscal*dx32;
1293             ty               = fscal*dy32;
1294             tz               = fscal*dz32;
1295
1296             /* Update vectorial force */
1297             fix3            += tx;
1298             fiy3            += ty;
1299             fiz3            += tz;
1300             f[j_coord_offset+DIM*2+XX] -= tx;
1301             f[j_coord_offset+DIM*2+YY] -= ty;
1302             f[j_coord_offset+DIM*2+ZZ] -= tz;
1303
1304             }
1305
1306             /**************************
1307              * CALCULATE INTERACTIONS *
1308              **************************/
1309
1310             if (rsq33<rcutoff2)
1311             {
1312
1313             r33              = rsq33*rinv33;
1314
1315             /* EWALD ELECTROSTATICS */
1316
1317             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1318             ewrt             = r33*ewtabscale;
1319             ewitab           = ewrt;
1320             eweps            = ewrt-ewitab;
1321             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1322             felec            = qq33*rinv33*(rinvsq33-felec);
1323
1324             fscal            = felec;
1325
1326             /* Calculate temporary vectorial force */
1327             tx               = fscal*dx33;
1328             ty               = fscal*dy33;
1329             tz               = fscal*dz33;
1330
1331             /* Update vectorial force */
1332             fix3            += tx;
1333             fiy3            += ty;
1334             fiz3            += tz;
1335             f[j_coord_offset+DIM*3+XX] -= tx;
1336             f[j_coord_offset+DIM*3+YY] -= ty;
1337             f[j_coord_offset+DIM*3+ZZ] -= tz;
1338
1339             }
1340
1341             /* Inner loop uses 355 flops */
1342         }
1343         /* End of innermost loop */
1344
1345         tx = ty = tz = 0;
1346         f[i_coord_offset+DIM*0+XX] += fix0;
1347         f[i_coord_offset+DIM*0+YY] += fiy0;
1348         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1349         tx                         += fix0;
1350         ty                         += fiy0;
1351         tz                         += fiz0;
1352         f[i_coord_offset+DIM*1+XX] += fix1;
1353         f[i_coord_offset+DIM*1+YY] += fiy1;
1354         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1355         tx                         += fix1;
1356         ty                         += fiy1;
1357         tz                         += fiz1;
1358         f[i_coord_offset+DIM*2+XX] += fix2;
1359         f[i_coord_offset+DIM*2+YY] += fiy2;
1360         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1361         tx                         += fix2;
1362         ty                         += fiy2;
1363         tz                         += fiz2;
1364         f[i_coord_offset+DIM*3+XX] += fix3;
1365         f[i_coord_offset+DIM*3+YY] += fiy3;
1366         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1367         tx                         += fix3;
1368         ty                         += fiy3;
1369         tz                         += fiz3;
1370         fshift[i_shift_offset+XX]  += tx;
1371         fshift[i_shift_offset+YY]  += ty;
1372         fshift[i_shift_offset+ZZ]  += tz;
1373
1374         /* Increment number of inner iterations */
1375         inneriter                  += j_index_end - j_index_start;
1376
1377         /* Outer loop uses 39 flops */
1378     }
1379
1380     /* Increment number of outer iterations */
1381     outeriter        += nri;
1382
1383     /* Update outer/inner flops */
1384
1385     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*355);
1386 }