src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     int              vdwjidx1;
  67     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  68     int              vdwjidx2;
  69     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  70     int              vdwjidx3;
  71     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  72     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  73     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  74     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  75     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  76     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  77     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  78     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  79     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  80     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  81     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  82     real             velec,felec,velecsum,facel,crf,krf,krf2;
  83     real             *charge;
  84     int              nvdwtype;
  85     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  86     int              *vdwtype;
  87     real             *vdwparam;
  88     int              ewitab;
  89     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  90     real             *ewtab;
  91
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     facel            = fr->epsfac;
 104     charge           = mdatoms->chargeA;
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     sh_ewald         = fr->ic->sh_ewald;
 110     ewtab            = fr->ic->tabq_coul_FDV0;
 111     ewtabscale       = fr->ic->tabq_scale;
 112     ewtabhalfspace   = 0.5/ewtabscale;
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq1              = facel*charge[inr+1];
 117     iq2              = facel*charge[inr+2];
 118     iq3              = facel*charge[inr+3];
 119     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 120
 121     jq1              = charge[inr+1];
 122     jq2              = charge[inr+2];
 123     jq3              = charge[inr+3];
 124     vdwjidx0         = 3*vdwtype[inr+0];
 125     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 126     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 127     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 128     qq11             = iq1*jq1;
 129     qq12             = iq1*jq2;
 130     qq13             = iq1*jq3;
 131     qq21             = iq2*jq1;
 132     qq22             = iq2*jq2;
 133     qq23             = iq2*jq3;
 134     qq31             = iq3*jq1;
 135     qq32             = iq3*jq2;
 136     qq33             = iq3*jq3;
 137
 138     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 139     rcutoff          = fr->rcoulomb;
 140     rcutoff2         = rcutoff*rcutoff;
 141
 142     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 143     rvdw             = fr->rvdw;
 144
 145     outeriter        = 0;
 146     inneriter        = 0;
 147
 148     /* Start outer loop over neighborlists */
 149     for(iidx=0; iidx<nri; iidx++)
 150     {
 151         /* Load shift vector for this list */
 152         i_shift_offset   = DIM*shiftidx[iidx];
 153         shX              = shiftvec[i_shift_offset+XX];
 154         shY              = shiftvec[i_shift_offset+YY];
 155         shZ              = shiftvec[i_shift_offset+ZZ];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 167         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 168         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 169         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 170         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 171         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 172         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 173         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 174         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 175         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 176         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 177         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 178
 179         fix0             = 0.0;
 180         fiy0             = 0.0;
 181         fiz0             = 0.0;
 182         fix1             = 0.0;
 183         fiy1             = 0.0;
 184         fiz1             = 0.0;
 185         fix2             = 0.0;
 186         fiy2             = 0.0;
 187         fiz2             = 0.0;
 188         fix3             = 0.0;
 189         fiy3             = 0.0;
 190         fiz3             = 0.0;
 191
 192         /* Reset potential sums */
 193         velecsum         = 0.0;
 194         vvdwsum          = 0.0;
 195
 196         /* Start inner kernel loop */
 197         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 198         {
 199             /* Get j neighbor index, and coordinate index */
 200             jnr              = jjnr[jidx];
 201             j_coord_offset   = DIM*jnr;
 202
 203             /* load j atom coordinates */
 204             jx0              = x[j_coord_offset+DIM*0+XX];
 205             jy0              = x[j_coord_offset+DIM*0+YY];
 206             jz0              = x[j_coord_offset+DIM*0+ZZ];
 207             jx1              = x[j_coord_offset+DIM*1+XX];
 208             jy1              = x[j_coord_offset+DIM*1+YY];
 209             jz1              = x[j_coord_offset+DIM*1+ZZ];
 210             jx2              = x[j_coord_offset+DIM*2+XX];
 211             jy2              = x[j_coord_offset+DIM*2+YY];
 212             jz2              = x[j_coord_offset+DIM*2+ZZ];
 213             jx3              = x[j_coord_offset+DIM*3+XX];
 214             jy3              = x[j_coord_offset+DIM*3+YY];
 215             jz3              = x[j_coord_offset+DIM*3+ZZ];
 216
 217             /* Calculate displacement vector */
 218             dx00             = ix0 - jx0;
 219             dy00             = iy0 - jy0;
 220             dz00             = iz0 - jz0;
 221             dx11             = ix1 - jx1;
 222             dy11             = iy1 - jy1;
 223             dz11             = iz1 - jz1;
 224             dx12             = ix1 - jx2;
 225             dy12             = iy1 - jy2;
 226             dz12             = iz1 - jz2;
 227             dx13             = ix1 - jx3;
 228             dy13             = iy1 - jy3;
 229             dz13             = iz1 - jz3;
 230             dx21             = ix2 - jx1;
 231             dy21             = iy2 - jy1;
 232             dz21             = iz2 - jz1;
 233             dx22             = ix2 - jx2;
 234             dy22             = iy2 - jy2;
 235             dz22             = iz2 - jz2;
 236             dx23             = ix2 - jx3;
 237             dy23             = iy2 - jy3;
 238             dz23             = iz2 - jz3;
 239             dx31             = ix3 - jx1;
 240             dy31             = iy3 - jy1;
 241             dz31             = iz3 - jz1;
 242             dx32             = ix3 - jx2;
 243             dy32             = iy3 - jy2;
 244             dz32             = iz3 - jz2;
 245             dx33             = ix3 - jx3;
 246             dy33             = iy3 - jy3;
 247             dz33             = iz3 - jz3;
 248
 249             /* Calculate squared distance and things based on it */
 250             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 251             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 252             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 253             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 254             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 255             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 256             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 257             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 258             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 259             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 260
 261             rinv00           = gmx_invsqrt(rsq00);
 262             rinv11           = gmx_invsqrt(rsq11);
 263             rinv12           = gmx_invsqrt(rsq12);
 264             rinv13           = gmx_invsqrt(rsq13);
 265             rinv21           = gmx_invsqrt(rsq21);
 266             rinv22           = gmx_invsqrt(rsq22);
 267             rinv23           = gmx_invsqrt(rsq23);
 268             rinv31           = gmx_invsqrt(rsq31);
 269             rinv32           = gmx_invsqrt(rsq32);
 270             rinv33           = gmx_invsqrt(rsq33);
 271
 272             rinvsq00         = rinv00*rinv00;
 273             rinvsq11         = rinv11*rinv11;
 274             rinvsq12         = rinv12*rinv12;
 275             rinvsq13         = rinv13*rinv13;
 276             rinvsq21         = rinv21*rinv21;
 277             rinvsq22         = rinv22*rinv22;
 278             rinvsq23         = rinv23*rinv23;
 279             rinvsq31         = rinv31*rinv31;
 280             rinvsq32         = rinv32*rinv32;
 281             rinvsq33         = rinv33*rinv33;
 282
 283             /**************************
 284              * CALCULATE INTERACTIONS *
 285              **************************/
 286
 287             if (rsq00<rcutoff2)
 288             {
 289
 290             r00              = rsq00*rinv00;
 291
 292             /* BUCKINGHAM DISPERSION/REPULSION */
 293             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 294             vvdw6            = c6_00*rinvsix;
 295             br               = cexp2_00*r00;
 296             vvdwexp          = cexp1_00*exp(-br);
 297             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 298             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 299
 300             /* Update potential sums from outer loop */
 301             vvdwsum         += vvdw;
 302
 303             fscal            = fvdw;
 304
 305             /* Calculate temporary vectorial force */
 306             tx               = fscal*dx00;
 307             ty               = fscal*dy00;
 308             tz               = fscal*dz00;
 309
 310             /* Update vectorial force */
 311             fix0            += tx;
 312             fiy0            += ty;
 313             fiz0            += tz;
 314             f[j_coord_offset+DIM*0+XX] -= tx;
 315             f[j_coord_offset+DIM*0+YY] -= ty;
 316             f[j_coord_offset+DIM*0+ZZ] -= tz;
 317
 318             }
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             if (rsq11<rcutoff2)
 325             {
 326
 327             r11              = rsq11*rinv11;
 328
 329             /* EWALD ELECTROSTATICS */
 330
 331             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 332             ewrt             = r11*ewtabscale;
 333             ewitab           = ewrt;
 334             eweps            = ewrt-ewitab;
 335             ewitab           = 4*ewitab;
 336             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 337             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 338             felec            = qq11*rinv11*(rinvsq11-felec);
 339
 340             /* Update potential sums from outer loop */
 341             velecsum        += velec;
 342
 343             fscal            = felec;
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = fscal*dx11;
 347             ty               = fscal*dy11;
 348             tz               = fscal*dz11;
 349
 350             /* Update vectorial force */
 351             fix1            += tx;
 352             fiy1            += ty;
 353             fiz1            += tz;
 354             f[j_coord_offset+DIM*1+XX] -= tx;
 355             f[j_coord_offset+DIM*1+YY] -= ty;
 356             f[j_coord_offset+DIM*1+ZZ] -= tz;
 357
 358             }
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             if (rsq12<rcutoff2)
 365             {
 366
 367             r12              = rsq12*rinv12;
 368
 369             /* EWALD ELECTROSTATICS */
 370
 371             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 372             ewrt             = r12*ewtabscale;
 373             ewitab           = ewrt;
 374             eweps            = ewrt-ewitab;
 375             ewitab           = 4*ewitab;
 376             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 377             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 378             felec            = qq12*rinv12*(rinvsq12-felec);
 379
 380             /* Update potential sums from outer loop */
 381             velecsum        += velec;
 382
 383             fscal            = felec;
 384
 385             /* Calculate temporary vectorial force */
 386             tx               = fscal*dx12;
 387             ty               = fscal*dy12;
 388             tz               = fscal*dz12;
 389
 390             /* Update vectorial force */
 391             fix1            += tx;
 392             fiy1            += ty;
 393             fiz1            += tz;
 394             f[j_coord_offset+DIM*2+XX] -= tx;
 395             f[j_coord_offset+DIM*2+YY] -= ty;
 396             f[j_coord_offset+DIM*2+ZZ] -= tz;
 397
 398             }
 399
 400             /**************************
 401              * CALCULATE INTERACTIONS *
 402              **************************/
 403
 404             if (rsq13<rcutoff2)
 405             {
 406
 407             r13              = rsq13*rinv13;
 408
 409             /* EWALD ELECTROSTATICS */
 410
 411             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 412             ewrt             = r13*ewtabscale;
 413             ewitab           = ewrt;
 414             eweps            = ewrt-ewitab;
 415             ewitab           = 4*ewitab;
 416             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 417             velec            = qq13*((rinv13-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 418             felec            = qq13*rinv13*(rinvsq13-felec);
 419
 420             /* Update potential sums from outer loop */
 421             velecsum        += velec;
 422
 423             fscal            = felec;
 424
 425             /* Calculate temporary vectorial force */
 426             tx               = fscal*dx13;
 427             ty               = fscal*dy13;
 428             tz               = fscal*dz13;
 429
 430             /* Update vectorial force */
 431             fix1            += tx;
 432             fiy1            += ty;
 433             fiz1            += tz;
 434             f[j_coord_offset+DIM*3+XX] -= tx;
 435             f[j_coord_offset+DIM*3+YY] -= ty;
 436             f[j_coord_offset+DIM*3+ZZ] -= tz;
 437
 438             }
 439
 440             /**************************
 441              * CALCULATE INTERACTIONS *
 442              **************************/
 443
 444             if (rsq21<rcutoff2)
 445             {
 446
 447             r21              = rsq21*rinv21;
 448
 449             /* EWALD ELECTROSTATICS */
 450
 451             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 452             ewrt             = r21*ewtabscale;
 453             ewitab           = ewrt;
 454             eweps            = ewrt-ewitab;
 455             ewitab           = 4*ewitab;
 456             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 457             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 458             felec            = qq21*rinv21*(rinvsq21-felec);
 459
 460             /* Update potential sums from outer loop */
 461             velecsum        += velec;
 462
 463             fscal            = felec;
 464
 465             /* Calculate temporary vectorial force */
 466             tx               = fscal*dx21;
 467             ty               = fscal*dy21;
 468             tz               = fscal*dz21;
 469
 470             /* Update vectorial force */
 471             fix2            += tx;
 472             fiy2            += ty;
 473             fiz2            += tz;
 474             f[j_coord_offset+DIM*1+XX] -= tx;
 475             f[j_coord_offset+DIM*1+YY] -= ty;
 476             f[j_coord_offset+DIM*1+ZZ] -= tz;
 477
 478             }
 479
 480             /**************************
 481              * CALCULATE INTERACTIONS *
 482              **************************/
 483
 484             if (rsq22<rcutoff2)
 485             {
 486
 487             r22              = rsq22*rinv22;
 488
 489             /* EWALD ELECTROSTATICS */
 490
 491             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 492             ewrt             = r22*ewtabscale;
 493             ewitab           = ewrt;
 494             eweps            = ewrt-ewitab;
 495             ewitab           = 4*ewitab;
 496             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 497             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 498             felec            = qq22*rinv22*(rinvsq22-felec);
 499
 500             /* Update potential sums from outer loop */
 501             velecsum        += velec;
 502
 503             fscal            = felec;
 504
 505             /* Calculate temporary vectorial force */
 506             tx               = fscal*dx22;
 507             ty               = fscal*dy22;
 508             tz               = fscal*dz22;
 509
 510             /* Update vectorial force */
 511             fix2            += tx;
 512             fiy2            += ty;
 513             fiz2            += tz;
 514             f[j_coord_offset+DIM*2+XX] -= tx;
 515             f[j_coord_offset+DIM*2+YY] -= ty;
 516             f[j_coord_offset+DIM*2+ZZ] -= tz;
 517
 518             }
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             if (rsq23<rcutoff2)
 525             {
 526
 527             r23              = rsq23*rinv23;
 528
 529             /* EWALD ELECTROSTATICS */
 530
 531             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 532             ewrt             = r23*ewtabscale;
 533             ewitab           = ewrt;
 534             eweps            = ewrt-ewitab;
 535             ewitab           = 4*ewitab;
 536             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 537             velec            = qq23*((rinv23-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 538             felec            = qq23*rinv23*(rinvsq23-felec);
 539
 540             /* Update potential sums from outer loop */
 541             velecsum        += velec;
 542
 543             fscal            = felec;
 544
 545             /* Calculate temporary vectorial force */
 546             tx               = fscal*dx23;
 547             ty               = fscal*dy23;
 548             tz               = fscal*dz23;
 549
 550             /* Update vectorial force */
 551             fix2            += tx;
 552             fiy2            += ty;
 553             fiz2            += tz;
 554             f[j_coord_offset+DIM*3+XX] -= tx;
 555             f[j_coord_offset+DIM*3+YY] -= ty;
 556             f[j_coord_offset+DIM*3+ZZ] -= tz;
 557
 558             }
 559
 560             /**************************
 561              * CALCULATE INTERACTIONS *
 562              **************************/
 563
 564             if (rsq31<rcutoff2)
 565             {
 566
 567             r31              = rsq31*rinv31;
 568
 569             /* EWALD ELECTROSTATICS */
 570
 571             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 572             ewrt             = r31*ewtabscale;
 573             ewitab           = ewrt;
 574             eweps            = ewrt-ewitab;
 575             ewitab           = 4*ewitab;
 576             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 577             velec            = qq31*((rinv31-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 578             felec            = qq31*rinv31*(rinvsq31-felec);
 579
 580             /* Update potential sums from outer loop */
 581             velecsum        += velec;
 582
 583             fscal            = felec;
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = fscal*dx31;
 587             ty               = fscal*dy31;
 588             tz               = fscal*dz31;
 589
 590             /* Update vectorial force */
 591             fix3            += tx;
 592             fiy3            += ty;
 593             fiz3            += tz;
 594             f[j_coord_offset+DIM*1+XX] -= tx;
 595             f[j_coord_offset+DIM*1+YY] -= ty;
 596             f[j_coord_offset+DIM*1+ZZ] -= tz;
 597
 598             }
 599
 600             /**************************
 601              * CALCULATE INTERACTIONS *
 602              **************************/
 603
 604             if (rsq32<rcutoff2)
 605             {
 606
 607             r32              = rsq32*rinv32;
 608
 609             /* EWALD ELECTROSTATICS */
 610
 611             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 612             ewrt             = r32*ewtabscale;
 613             ewitab           = ewrt;
 614             eweps            = ewrt-ewitab;
 615             ewitab           = 4*ewitab;
 616             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 617             velec            = qq32*((rinv32-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 618             felec            = qq32*rinv32*(rinvsq32-felec);
 619
 620             /* Update potential sums from outer loop */
 621             velecsum        += velec;
 622
 623             fscal            = felec;
 624
 625             /* Calculate temporary vectorial force */
 626             tx               = fscal*dx32;
 627             ty               = fscal*dy32;
 628             tz               = fscal*dz32;
 629
 630             /* Update vectorial force */
 631             fix3            += tx;
 632             fiy3            += ty;
 633             fiz3            += tz;
 634             f[j_coord_offset+DIM*2+XX] -= tx;
 635             f[j_coord_offset+DIM*2+YY] -= ty;
 636             f[j_coord_offset+DIM*2+ZZ] -= tz;
 637
 638             }
 639
 640             /**************************
 641              * CALCULATE INTERACTIONS *
 642              **************************/
 643
 644             if (rsq33<rcutoff2)
 645             {
 646
 647             r33              = rsq33*rinv33;
 648
 649             /* EWALD ELECTROSTATICS */
 650
 651             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 652             ewrt             = r33*ewtabscale;
 653             ewitab           = ewrt;
 654             eweps            = ewrt-ewitab;
 655             ewitab           = 4*ewitab;
 656             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 657             velec            = qq33*((rinv33-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 658             felec            = qq33*rinv33*(rinvsq33-felec);
 659
 660             /* Update potential sums from outer loop */
 661             velecsum        += velec;
 662
 663             fscal            = felec;
 664
 665             /* Calculate temporary vectorial force */
 666             tx               = fscal*dx33;
 667             ty               = fscal*dy33;
 668             tz               = fscal*dz33;
 669
 670             /* Update vectorial force */
 671             fix3            += tx;
 672             fiy3            += ty;
 673             fiz3            += tz;
 674             f[j_coord_offset+DIM*3+XX] -= tx;
 675             f[j_coord_offset+DIM*3+YY] -= ty;
 676             f[j_coord_offset+DIM*3+ZZ] -= tz;
 677
 678             }
 679
 680             /* Inner loop uses 461 flops */
 681         }
 682         /* End of innermost loop */
 683
 684         tx = ty = tz = 0;
 685         f[i_coord_offset+DIM*0+XX] += fix0;
 686         f[i_coord_offset+DIM*0+YY] += fiy0;
 687         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 688         tx                         += fix0;
 689         ty                         += fiy0;
 690         tz                         += fiz0;
 691         f[i_coord_offset+DIM*1+XX] += fix1;
 692         f[i_coord_offset+DIM*1+YY] += fiy1;
 693         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 694         tx                         += fix1;
 695         ty                         += fiy1;
 696         tz                         += fiz1;
 697         f[i_coord_offset+DIM*2+XX] += fix2;
 698         f[i_coord_offset+DIM*2+YY] += fiy2;
 699         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 700         tx                         += fix2;
 701         ty                         += fiy2;
 702         tz                         += fiz2;
 703         f[i_coord_offset+DIM*3+XX] += fix3;
 704         f[i_coord_offset+DIM*3+YY] += fiy3;
 705         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 706         tx                         += fix3;
 707         ty                         += fiy3;
 708         tz                         += fiz3;
 709         fshift[i_shift_offset+XX]  += tx;
 710         fshift[i_shift_offset+YY]  += ty;
 711         fshift[i_shift_offset+ZZ]  += tz;
 712
 713         ggid                        = gid[iidx];
 714         /* Update potential energies */
 715         kernel_data->energygrp_elec[ggid] += velecsum;
 716         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 717
 718         /* Increment number of inner iterations */
 719         inneriter                  += j_index_end - j_index_start;
 720
 721         /* Outer loop uses 41 flops */
 722     }
 723
 724     /* Increment number of outer iterations */
 725     outeriter        += nri;
 726
 727     /* Update outer/inner flops */
 728
 729     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*461);
 730 }
 731 /*
 732  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_F_c
 733  * Electrostatics interaction: Ewald
 734  * VdW interaction:            Buckingham
 735  * Geometry:                   Water4-Water4
 736  * Calculate force/pot:        Force
 737  */
 738 void
 739 nb_kernel_ElecEwSh_VdwBhamSh_GeomW4W4_F_c
 740                     (t_nblist * gmx_restrict                nlist,
 741                      rvec * gmx_restrict                    xx,
 742                      rvec * gmx_restrict                    ff,
 743                      t_forcerec * gmx_restrict              fr,
 744                      t_mdatoms * gmx_restrict               mdatoms,
 745                      nb_kernel_data_t * gmx_restrict        kernel_data,
 746                      t_nrnb * gmx_restrict                  nrnb)
 747 {
 748     int              i_shift_offset,i_coord_offset,j_coord_offset;
 749     int              j_index_start,j_index_end;
 750     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 751     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 752     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 753     real             *shiftvec,*fshift,*x,*f;
 754     int              vdwioffset0;
 755     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 756     int              vdwioffset1;
 757     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 758     int              vdwioffset2;
 759     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 760     int              vdwioffset3;
 761     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 762     int              vdwjidx0;
 763     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 764     int              vdwjidx1;
 765     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 766     int              vdwjidx2;
 767     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 768     int              vdwjidx3;
 769     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 770     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 771     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 772     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 773     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 774     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 775     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 776     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 777     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 778     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 779     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 780     real             velec,felec,velecsum,facel,crf,krf,krf2;
 781     real             *charge;
 782     int              nvdwtype;
 783     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 784     int              *vdwtype;
 785     real             *vdwparam;
 786     int              ewitab;
 787     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 788     real             *ewtab;
 789
 790     x                = xx[0];
 791     f                = ff[0];
 792
 793     nri              = nlist->nri;
 794     iinr             = nlist->iinr;
 795     jindex           = nlist->jindex;
 796     jjnr             = nlist->jjnr;
 797     shiftidx         = nlist->shift;
 798     gid              = nlist->gid;
 799     shiftvec         = fr->shift_vec[0];
 800     fshift           = fr->fshift[0];
 801     facel            = fr->epsfac;
 802     charge           = mdatoms->chargeA;
 803     nvdwtype         = fr->ntype;
 804     vdwparam         = fr->nbfp;
 805     vdwtype          = mdatoms->typeA;
 806
 807     sh_ewald         = fr->ic->sh_ewald;
 808     ewtab            = fr->ic->tabq_coul_F;
 809     ewtabscale       = fr->ic->tabq_scale;
 810     ewtabhalfspace   = 0.5/ewtabscale;
 811
 812     /* Setup water-specific parameters */
 813     inr              = nlist->iinr[0];
 814     iq1              = facel*charge[inr+1];
 815     iq2              = facel*charge[inr+2];
 816     iq3              = facel*charge[inr+3];
 817     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 818
 819     jq1              = charge[inr+1];
 820     jq2              = charge[inr+2];
 821     jq3              = charge[inr+3];
 822     vdwjidx0         = 3*vdwtype[inr+0];
 823     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 824     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 825     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 826     qq11             = iq1*jq1;
 827     qq12             = iq1*jq2;
 828     qq13             = iq1*jq3;
 829     qq21             = iq2*jq1;
 830     qq22             = iq2*jq2;
 831     qq23             = iq2*jq3;
 832     qq31             = iq3*jq1;
 833     qq32             = iq3*jq2;
 834     qq33             = iq3*jq3;
 835
 836     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 837     rcutoff          = fr->rcoulomb;
 838     rcutoff2         = rcutoff*rcutoff;
 839
 840     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 841     rvdw             = fr->rvdw;
 842
 843     outeriter        = 0;
 844     inneriter        = 0;
 845
 846     /* Start outer loop over neighborlists */
 847     for(iidx=0; iidx<nri; iidx++)
 848     {
 849         /* Load shift vector for this list */
 850         i_shift_offset   = DIM*shiftidx[iidx];
 851         shX              = shiftvec[i_shift_offset+XX];
 852         shY              = shiftvec[i_shift_offset+YY];
 853         shZ              = shiftvec[i_shift_offset+ZZ];
 854
 855         /* Load limits for loop over neighbors */
 856         j_index_start    = jindex[iidx];
 857         j_index_end      = jindex[iidx+1];
 858
 859         /* Get outer coordinate index */
 860         inr              = iinr[iidx];
 861         i_coord_offset   = DIM*inr;
 862
 863         /* Load i particle coords and add shift vector */
 864         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 865         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 866         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 867         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 868         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 869         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 870         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 871         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 872         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 873         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 874         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 875         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 876
 877         fix0             = 0.0;
 878         fiy0             = 0.0;
 879         fiz0             = 0.0;
 880         fix1             = 0.0;
 881         fiy1             = 0.0;
 882         fiz1             = 0.0;
 883         fix2             = 0.0;
 884         fiy2             = 0.0;
 885         fiz2             = 0.0;
 886         fix3             = 0.0;
 887         fiy3             = 0.0;
 888         fiz3             = 0.0;
 889
 890         /* Start inner kernel loop */
 891         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 892         {
 893             /* Get j neighbor index, and coordinate index */
 894             jnr              = jjnr[jidx];
 895             j_coord_offset   = DIM*jnr;
 896
 897             /* load j atom coordinates */
 898             jx0              = x[j_coord_offset+DIM*0+XX];
 899             jy0              = x[j_coord_offset+DIM*0+YY];
 900             jz0              = x[j_coord_offset+DIM*0+ZZ];
 901             jx1              = x[j_coord_offset+DIM*1+XX];
 902             jy1              = x[j_coord_offset+DIM*1+YY];
 903             jz1              = x[j_coord_offset+DIM*1+ZZ];
 904             jx2              = x[j_coord_offset+DIM*2+XX];
 905             jy2              = x[j_coord_offset+DIM*2+YY];
 906             jz2              = x[j_coord_offset+DIM*2+ZZ];
 907             jx3              = x[j_coord_offset+DIM*3+XX];
 908             jy3              = x[j_coord_offset+DIM*3+YY];
 909             jz3              = x[j_coord_offset+DIM*3+ZZ];
 910
 911             /* Calculate displacement vector */
 912             dx00             = ix0 - jx0;
 913             dy00             = iy0 - jy0;
 914             dz00             = iz0 - jz0;
 915             dx11             = ix1 - jx1;
 916             dy11             = iy1 - jy1;
 917             dz11             = iz1 - jz1;
 918             dx12             = ix1 - jx2;
 919             dy12             = iy1 - jy2;
 920             dz12             = iz1 - jz2;
 921             dx13             = ix1 - jx3;
 922             dy13             = iy1 - jy3;
 923             dz13             = iz1 - jz3;
 924             dx21             = ix2 - jx1;
 925             dy21             = iy2 - jy1;
 926             dz21             = iz2 - jz1;
 927             dx22             = ix2 - jx2;
 928             dy22             = iy2 - jy2;
 929             dz22             = iz2 - jz2;
 930             dx23             = ix2 - jx3;
 931             dy23             = iy2 - jy3;
 932             dz23             = iz2 - jz3;
 933             dx31             = ix3 - jx1;
 934             dy31             = iy3 - jy1;
 935             dz31             = iz3 - jz1;
 936             dx32             = ix3 - jx2;
 937             dy32             = iy3 - jy2;
 938             dz32             = iz3 - jz2;
 939             dx33             = ix3 - jx3;
 940             dy33             = iy3 - jy3;
 941             dz33             = iz3 - jz3;
 942
 943             /* Calculate squared distance and things based on it */
 944             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 945             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 946             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 947             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 948             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 949             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 950             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 951             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 952             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 953             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 954
 955             rinv00           = gmx_invsqrt(rsq00);
 956             rinv11           = gmx_invsqrt(rsq11);
 957             rinv12           = gmx_invsqrt(rsq12);
 958             rinv13           = gmx_invsqrt(rsq13);
 959             rinv21           = gmx_invsqrt(rsq21);
 960             rinv22           = gmx_invsqrt(rsq22);
 961             rinv23           = gmx_invsqrt(rsq23);
 962             rinv31           = gmx_invsqrt(rsq31);
 963             rinv32           = gmx_invsqrt(rsq32);
 964             rinv33           = gmx_invsqrt(rsq33);
 965
 966             rinvsq00         = rinv00*rinv00;
 967             rinvsq11         = rinv11*rinv11;
 968             rinvsq12         = rinv12*rinv12;
 969             rinvsq13         = rinv13*rinv13;
 970             rinvsq21         = rinv21*rinv21;
 971             rinvsq22         = rinv22*rinv22;
 972             rinvsq23         = rinv23*rinv23;
 973             rinvsq31         = rinv31*rinv31;
 974             rinvsq32         = rinv32*rinv32;
 975             rinvsq33         = rinv33*rinv33;
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             if (rsq00<rcutoff2)
 982             {
 983
 984             r00              = rsq00*rinv00;
 985
 986             /* BUCKINGHAM DISPERSION/REPULSION */
 987             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 988             vvdw6            = c6_00*rinvsix;
 989             br               = cexp2_00*r00;
 990             vvdwexp          = cexp1_00*exp(-br);
 991             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 992
 993             fscal            = fvdw;
 994
 995             /* Calculate temporary vectorial force */
 996             tx               = fscal*dx00;
 997             ty               = fscal*dy00;
 998             tz               = fscal*dz00;
 999
1000             /* Update vectorial force */
1001             fix0            += tx;
1002             fiy0            += ty;
1003             fiz0            += tz;
1004             f[j_coord_offset+DIM*0+XX] -= tx;
1005             f[j_coord_offset+DIM*0+YY] -= ty;
1006             f[j_coord_offset+DIM*0+ZZ] -= tz;
1007
1008             }
1009
1010             /**************************
1011              * CALCULATE INTERACTIONS *
1012              **************************/
1013
1014             if (rsq11<rcutoff2)
1015             {
1016
1017             r11              = rsq11*rinv11;
1018
1019             /* EWALD ELECTROSTATICS */
1020
1021             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1022             ewrt             = r11*ewtabscale;
1023             ewitab           = ewrt;
1024             eweps            = ewrt-ewitab;
1025             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1026             felec            = qq11*rinv11*(rinvsq11-felec);
1027
1028             fscal            = felec;
1029
1030             /* Calculate temporary vectorial force */
1031             tx               = fscal*dx11;
1032             ty               = fscal*dy11;
1033             tz               = fscal*dz11;
1034
1035             /* Update vectorial force */
1036             fix1            += tx;
1037             fiy1            += ty;
1038             fiz1            += tz;
1039             f[j_coord_offset+DIM*1+XX] -= tx;
1040             f[j_coord_offset+DIM*1+YY] -= ty;
1041             f[j_coord_offset+DIM*1+ZZ] -= tz;
1042
1043             }
1044
1045             /**************************
1046              * CALCULATE INTERACTIONS *
1047              **************************/
1048
1049             if (rsq12<rcutoff2)
1050             {
1051
1052             r12              = rsq12*rinv12;
1053
1054             /* EWALD ELECTROSTATICS */
1055
1056             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1057             ewrt             = r12*ewtabscale;
1058             ewitab           = ewrt;
1059             eweps            = ewrt-ewitab;
1060             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1061             felec            = qq12*rinv12*(rinvsq12-felec);
1062
1063             fscal            = felec;
1064
1065             /* Calculate temporary vectorial force */
1066             tx               = fscal*dx12;
1067             ty               = fscal*dy12;
1068             tz               = fscal*dz12;
1069
1070             /* Update vectorial force */
1071             fix1            += tx;
1072             fiy1            += ty;
1073             fiz1            += tz;
1074             f[j_coord_offset+DIM*2+XX] -= tx;
1075             f[j_coord_offset+DIM*2+YY] -= ty;
1076             f[j_coord_offset+DIM*2+ZZ] -= tz;
1077
1078             }
1079
1080             /**************************
1081              * CALCULATE INTERACTIONS *
1082              **************************/
1083
1084             if (rsq13<rcutoff2)
1085             {
1086
1087             r13              = rsq13*rinv13;
1088
1089             /* EWALD ELECTROSTATICS */
1090
1091             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1092             ewrt             = r13*ewtabscale;
1093             ewitab           = ewrt;
1094             eweps            = ewrt-ewitab;
1095             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1096             felec            = qq13*rinv13*(rinvsq13-felec);
1097
1098             fscal            = felec;
1099
1100             /* Calculate temporary vectorial force */
1101             tx               = fscal*dx13;
1102             ty               = fscal*dy13;
1103             tz               = fscal*dz13;
1104
1105             /* Update vectorial force */
1106             fix1            += tx;
1107             fiy1            += ty;
1108             fiz1            += tz;
1109             f[j_coord_offset+DIM*3+XX] -= tx;
1110             f[j_coord_offset+DIM*3+YY] -= ty;
1111             f[j_coord_offset+DIM*3+ZZ] -= tz;
1112
1113             }
1114
1115             /**************************
1116              * CALCULATE INTERACTIONS *
1117              **************************/
1118
1119             if (rsq21<rcutoff2)
1120             {
1121
1122             r21              = rsq21*rinv21;
1123
1124             /* EWALD ELECTROSTATICS */
1125
1126             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1127             ewrt             = r21*ewtabscale;
1128             ewitab           = ewrt;
1129             eweps            = ewrt-ewitab;
1130             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1131             felec            = qq21*rinv21*(rinvsq21-felec);
1132
1133             fscal            = felec;
1134
1135             /* Calculate temporary vectorial force */
1136             tx               = fscal*dx21;
1137             ty               = fscal*dy21;
1138             tz               = fscal*dz21;
1139
1140             /* Update vectorial force */
1141             fix2            += tx;
1142             fiy2            += ty;
1143             fiz2            += tz;
1144             f[j_coord_offset+DIM*1+XX] -= tx;
1145             f[j_coord_offset+DIM*1+YY] -= ty;
1146             f[j_coord_offset+DIM*1+ZZ] -= tz;
1147
1148             }
1149
1150             /**************************
1151              * CALCULATE INTERACTIONS *
1152              **************************/
1153
1154             if (rsq22<rcutoff2)
1155             {
1156
1157             r22              = rsq22*rinv22;
1158
1159             /* EWALD ELECTROSTATICS */
1160
1161             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1162             ewrt             = r22*ewtabscale;
1163             ewitab           = ewrt;
1164             eweps            = ewrt-ewitab;
1165             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1166             felec            = qq22*rinv22*(rinvsq22-felec);
1167
1168             fscal            = felec;
1169
1170             /* Calculate temporary vectorial force */
1171             tx               = fscal*dx22;
1172             ty               = fscal*dy22;
1173             tz               = fscal*dz22;
1174
1175             /* Update vectorial force */
1176             fix2            += tx;
1177             fiy2            += ty;
1178             fiz2            += tz;
1179             f[j_coord_offset+DIM*2+XX] -= tx;
1180             f[j_coord_offset+DIM*2+YY] -= ty;
1181             f[j_coord_offset+DIM*2+ZZ] -= tz;
1182
1183             }
1184
1185             /**************************
1186              * CALCULATE INTERACTIONS *
1187              **************************/
1188
1189             if (rsq23<rcutoff2)
1190             {
1191
1192             r23              = rsq23*rinv23;
1193
1194             /* EWALD ELECTROSTATICS */
1195
1196             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1197             ewrt             = r23*ewtabscale;
1198             ewitab           = ewrt;
1199             eweps            = ewrt-ewitab;
1200             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1201             felec            = qq23*rinv23*(rinvsq23-felec);
1202
1203             fscal            = felec;
1204
1205             /* Calculate temporary vectorial force */
1206             tx               = fscal*dx23;
1207             ty               = fscal*dy23;
1208             tz               = fscal*dz23;
1209
1210             /* Update vectorial force */
1211             fix2            += tx;
1212             fiy2            += ty;
1213             fiz2            += tz;
1214             f[j_coord_offset+DIM*3+XX] -= tx;
1215             f[j_coord_offset+DIM*3+YY] -= ty;
1216             f[j_coord_offset+DIM*3+ZZ] -= tz;
1217
1218             }
1219
1220             /**************************
1221              * CALCULATE INTERACTIONS *
1222              **************************/
1223
1224             if (rsq31<rcutoff2)
1225             {
1226
1227             r31              = rsq31*rinv31;
1228
1229             /* EWALD ELECTROSTATICS */
1230
1231             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1232             ewrt             = r31*ewtabscale;
1233             ewitab           = ewrt;
1234             eweps            = ewrt-ewitab;
1235             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1236             felec            = qq31*rinv31*(rinvsq31-felec);
1237
1238             fscal            = felec;
1239
1240             /* Calculate temporary vectorial force */
1241             tx               = fscal*dx31;
1242             ty               = fscal*dy31;
1243             tz               = fscal*dz31;
1244
1245             /* Update vectorial force */
1246             fix3            += tx;
1247             fiy3            += ty;
1248             fiz3            += tz;
1249             f[j_coord_offset+DIM*1+XX] -= tx;
1250             f[j_coord_offset+DIM*1+YY] -= ty;
1251             f[j_coord_offset+DIM*1+ZZ] -= tz;
1252
1253             }
1254
1255             /**************************
1256              * CALCULATE INTERACTIONS *
1257              **************************/
1258
1259             if (rsq32<rcutoff2)
1260             {
1261
1262             r32              = rsq32*rinv32;
1263
1264             /* EWALD ELECTROSTATICS */
1265
1266             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1267             ewrt             = r32*ewtabscale;
1268             ewitab           = ewrt;
1269             eweps            = ewrt-ewitab;
1270             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1271             felec            = qq32*rinv32*(rinvsq32-felec);
1272
1273             fscal            = felec;
1274
1275             /* Calculate temporary vectorial force */
1276             tx               = fscal*dx32;
1277             ty               = fscal*dy32;
1278             tz               = fscal*dz32;
1279
1280             /* Update vectorial force */
1281             fix3            += tx;
1282             fiy3            += ty;
1283             fiz3            += tz;
1284             f[j_coord_offset+DIM*2+XX] -= tx;
1285             f[j_coord_offset+DIM*2+YY] -= ty;
1286             f[j_coord_offset+DIM*2+ZZ] -= tz;
1287
1288             }
1289
1290             /**************************
1291              * CALCULATE INTERACTIONS *
1292              **************************/
1293
1294             if (rsq33<rcutoff2)
1295             {
1296
1297             r33              = rsq33*rinv33;
1298
1299             /* EWALD ELECTROSTATICS */
1300
1301             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1302             ewrt             = r33*ewtabscale;
1303             ewitab           = ewrt;
1304             eweps            = ewrt-ewitab;
1305             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1306             felec            = qq33*rinv33*(rinvsq33-felec);
1307
1308             fscal            = felec;
1309
1310             /* Calculate temporary vectorial force */
1311             tx               = fscal*dx33;
1312             ty               = fscal*dy33;
1313             tz               = fscal*dz33;
1314
1315             /* Update vectorial force */
1316             fix3            += tx;
1317             fiy3            += ty;
1318             fiz3            += tz;
1319             f[j_coord_offset+DIM*3+XX] -= tx;
1320             f[j_coord_offset+DIM*3+YY] -= ty;
1321             f[j_coord_offset+DIM*3+ZZ] -= tz;
1322
1323             }
1324
1325             /* Inner loop uses 355 flops */
1326         }
1327         /* End of innermost loop */
1328
1329         tx = ty = tz = 0;
1330         f[i_coord_offset+DIM*0+XX] += fix0;
1331         f[i_coord_offset+DIM*0+YY] += fiy0;
1332         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1333         tx                         += fix0;
1334         ty                         += fiy0;
1335         tz                         += fiz0;
1336         f[i_coord_offset+DIM*1+XX] += fix1;
1337         f[i_coord_offset+DIM*1+YY] += fiy1;
1338         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1339         tx                         += fix1;
1340         ty                         += fiy1;
1341         tz                         += fiz1;
1342         f[i_coord_offset+DIM*2+XX] += fix2;
1343         f[i_coord_offset+DIM*2+YY] += fiy2;
1344         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1345         tx                         += fix2;
1346         ty                         += fiy2;
1347         tz                         += fiz2;
1348         f[i_coord_offset+DIM*3+XX] += fix3;
1349         f[i_coord_offset+DIM*3+YY] += fiy3;
1350         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1351         tx                         += fix3;
1352         ty                         += fiy3;
1353         tz                         += fiz3;
1354         fshift[i_shift_offset+XX]  += tx;
1355         fshift[i_shift_offset+YY]  += ty;
1356         fshift[i_shift_offset+ZZ]  += tz;
1357
1358         /* Increment number of inner iterations */
1359         inneriter                  += j_index_end - j_index_start;
1360
1361         /* Outer loop uses 39 flops */
1362     }
1363
1364     /* Increment number of outer iterations */
1365     outeriter        += nri;
1366
1367     /* Update outer/inner flops */
1368
1369     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*355);
1370 }