src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  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 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            LJEwald
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     real             c6grid_00;
 103     real             c6grid_11;
 104     real             c6grid_12;
 105     real             c6grid_13;
 106     real             c6grid_21;
 107     real             c6grid_22;
 108     real             c6grid_23;
 109     real             c6grid_31;
 110     real             c6grid_32;
 111     real             c6grid_33;
 112     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 113     real             *vdwgridparam;
 114     int              ewitab;
 115     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 116     real             *ewtab;
 117
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = fr->epsfac;
 130     charge           = mdatoms->chargeA;
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134     vdwgridparam     = fr->ljpme_c6grid;
 135     ewclj            = fr->ewaldcoeff_lj;
 136     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 137     ewclj2           = ewclj*ewclj;
 138     ewclj6           = ewclj2*ewclj2*ewclj2;
 139
 140     sh_ewald         = fr->ic->sh_ewald;
 141     ewtab            = fr->ic->tabq_coul_FDV0;
 142     ewtabscale       = fr->ic->tabq_scale;
 143     ewtabhalfspace   = 0.5/ewtabscale;
 144
 145     /* Setup water-specific parameters */
 146     inr              = nlist->iinr[0];
 147     iq1              = facel*charge[inr+1];
 148     iq2              = facel*charge[inr+2];
 149     iq3              = facel*charge[inr+3];
 150     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 151
 152     jq1              = charge[inr+1];
 153     jq2              = charge[inr+2];
 154     jq3              = charge[inr+3];
 155     vdwjidx0         = 2*vdwtype[inr+0];
 156     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 157     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 158     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 159     qq11             = iq1*jq1;
 160     qq12             = iq1*jq2;
 161     qq13             = iq1*jq3;
 162     qq21             = iq2*jq1;
 163     qq22             = iq2*jq2;
 164     qq23             = iq2*jq3;
 165     qq31             = iq3*jq1;
 166     qq32             = iq3*jq2;
 167     qq33             = iq3*jq3;
 168
 169     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 170     rcutoff          = fr->rcoulomb;
 171     rcutoff2         = rcutoff*rcutoff;
 172
 173     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 174     rvdw             = fr->rvdw;
 175
 176     outeriter        = 0;
 177     inneriter        = 0;
 178
 179     /* Start outer loop over neighborlists */
 180     for(iidx=0; iidx<nri; iidx++)
 181     {
 182         /* Load shift vector for this list */
 183         i_shift_offset   = DIM*shiftidx[iidx];
 184         shX              = shiftvec[i_shift_offset+XX];
 185         shY              = shiftvec[i_shift_offset+YY];
 186         shZ              = shiftvec[i_shift_offset+ZZ];
 187
 188         /* Load limits for loop over neighbors */
 189         j_index_start    = jindex[iidx];
 190         j_index_end      = jindex[iidx+1];
 191
 192         /* Get outer coordinate index */
 193         inr              = iinr[iidx];
 194         i_coord_offset   = DIM*inr;
 195
 196         /* Load i particle coords and add shift vector */
 197         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 198         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 199         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 200         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 201         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 202         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 203         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 204         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 205         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 206         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 207         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 208         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 209
 210         fix0             = 0.0;
 211         fiy0             = 0.0;
 212         fiz0             = 0.0;
 213         fix1             = 0.0;
 214         fiy1             = 0.0;
 215         fiz1             = 0.0;
 216         fix2             = 0.0;
 217         fiy2             = 0.0;
 218         fiz2             = 0.0;
 219         fix3             = 0.0;
 220         fiy3             = 0.0;
 221         fiz3             = 0.0;
 222
 223         /* Reset potential sums */
 224         velecsum         = 0.0;
 225         vvdwsum          = 0.0;
 226
 227         /* Start inner kernel loop */
 228         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 229         {
 230             /* Get j neighbor index, and coordinate index */
 231             jnr              = jjnr[jidx];
 232             j_coord_offset   = DIM*jnr;
 233
 234             /* load j atom coordinates */
 235             jx0              = x[j_coord_offset+DIM*0+XX];
 236             jy0              = x[j_coord_offset+DIM*0+YY];
 237             jz0              = x[j_coord_offset+DIM*0+ZZ];
 238             jx1              = x[j_coord_offset+DIM*1+XX];
 239             jy1              = x[j_coord_offset+DIM*1+YY];
 240             jz1              = x[j_coord_offset+DIM*1+ZZ];
 241             jx2              = x[j_coord_offset+DIM*2+XX];
 242             jy2              = x[j_coord_offset+DIM*2+YY];
 243             jz2              = x[j_coord_offset+DIM*2+ZZ];
 244             jx3              = x[j_coord_offset+DIM*3+XX];
 245             jy3              = x[j_coord_offset+DIM*3+YY];
 246             jz3              = x[j_coord_offset+DIM*3+ZZ];
 247
 248             /* Calculate displacement vector */
 249             dx00             = ix0 - jx0;
 250             dy00             = iy0 - jy0;
 251             dz00             = iz0 - jz0;
 252             dx11             = ix1 - jx1;
 253             dy11             = iy1 - jy1;
 254             dz11             = iz1 - jz1;
 255             dx12             = ix1 - jx2;
 256             dy12             = iy1 - jy2;
 257             dz12             = iz1 - jz2;
 258             dx13             = ix1 - jx3;
 259             dy13             = iy1 - jy3;
 260             dz13             = iz1 - jz3;
 261             dx21             = ix2 - jx1;
 262             dy21             = iy2 - jy1;
 263             dz21             = iz2 - jz1;
 264             dx22             = ix2 - jx2;
 265             dy22             = iy2 - jy2;
 266             dz22             = iz2 - jz2;
 267             dx23             = ix2 - jx3;
 268             dy23             = iy2 - jy3;
 269             dz23             = iz2 - jz3;
 270             dx31             = ix3 - jx1;
 271             dy31             = iy3 - jy1;
 272             dz31             = iz3 - jz1;
 273             dx32             = ix3 - jx2;
 274             dy32             = iy3 - jy2;
 275             dz32             = iz3 - jz2;
 276             dx33             = ix3 - jx3;
 277             dy33             = iy3 - jy3;
 278             dz33             = iz3 - jz3;
 279
 280             /* Calculate squared distance and things based on it */
 281             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 282             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 283             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 284             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 285             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 286             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 287             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 288             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 289             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 290             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 291
 292             rinv00           = gmx_invsqrt(rsq00);
 293             rinv11           = gmx_invsqrt(rsq11);
 294             rinv12           = gmx_invsqrt(rsq12);
 295             rinv13           = gmx_invsqrt(rsq13);
 296             rinv21           = gmx_invsqrt(rsq21);
 297             rinv22           = gmx_invsqrt(rsq22);
 298             rinv23           = gmx_invsqrt(rsq23);
 299             rinv31           = gmx_invsqrt(rsq31);
 300             rinv32           = gmx_invsqrt(rsq32);
 301             rinv33           = gmx_invsqrt(rsq33);
 302
 303             rinvsq00         = rinv00*rinv00;
 304             rinvsq11         = rinv11*rinv11;
 305             rinvsq12         = rinv12*rinv12;
 306             rinvsq13         = rinv13*rinv13;
 307             rinvsq21         = rinv21*rinv21;
 308             rinvsq22         = rinv22*rinv22;
 309             rinvsq23         = rinv23*rinv23;
 310             rinvsq31         = rinv31*rinv31;
 311             rinvsq32         = rinv32*rinv32;
 312             rinvsq33         = rinv33*rinv33;
 313
 314             /**************************
 315              * CALCULATE INTERACTIONS *
 316              **************************/
 317
 318             if (rsq00<rcutoff2)
 319             {
 320
 321             r00              = rsq00*rinv00;
 322
 323             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 324             ewcljrsq         = ewclj2*rsq00;
 325             exponent         = exp(-ewcljrsq);
 326             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 327             vvdw6            = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
 328             vvdw12           = c12_00*rinvsix*rinvsix;
 329             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6 - c6grid_00*sh_lj_ewald)*(1.0/6.0);
 330             fvdw             = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 331
 332             /* Update potential sums from outer loop */
 333             vvdwsum         += vvdw;
 334
 335             fscal            = fvdw;
 336
 337             /* Calculate temporary vectorial force */
 338             tx               = fscal*dx00;
 339             ty               = fscal*dy00;
 340             tz               = fscal*dz00;
 341
 342             /* Update vectorial force */
 343             fix0            += tx;
 344             fiy0            += ty;
 345             fiz0            += tz;
 346             f[j_coord_offset+DIM*0+XX] -= tx;
 347             f[j_coord_offset+DIM*0+YY] -= ty;
 348             f[j_coord_offset+DIM*0+ZZ] -= tz;
 349
 350             }
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             if (rsq11<rcutoff2)
 357             {
 358
 359             r11              = rsq11*rinv11;
 360
 361             /* EWALD ELECTROSTATICS */
 362
 363             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 364             ewrt             = r11*ewtabscale;
 365             ewitab           = ewrt;
 366             eweps            = ewrt-ewitab;
 367             ewitab           = 4*ewitab;
 368             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 369             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 370             felec            = qq11*rinv11*(rinvsq11-felec);
 371
 372             /* Update potential sums from outer loop */
 373             velecsum        += velec;
 374
 375             fscal            = felec;
 376
 377             /* Calculate temporary vectorial force */
 378             tx               = fscal*dx11;
 379             ty               = fscal*dy11;
 380             tz               = fscal*dz11;
 381
 382             /* Update vectorial force */
 383             fix1            += tx;
 384             fiy1            += ty;
 385             fiz1            += tz;
 386             f[j_coord_offset+DIM*1+XX] -= tx;
 387             f[j_coord_offset+DIM*1+YY] -= ty;
 388             f[j_coord_offset+DIM*1+ZZ] -= tz;
 389
 390             }
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             if (rsq12<rcutoff2)
 397             {
 398
 399             r12              = rsq12*rinv12;
 400
 401             /* EWALD ELECTROSTATICS */
 402
 403             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 404             ewrt             = r12*ewtabscale;
 405             ewitab           = ewrt;
 406             eweps            = ewrt-ewitab;
 407             ewitab           = 4*ewitab;
 408             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 409             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 410             felec            = qq12*rinv12*(rinvsq12-felec);
 411
 412             /* Update potential sums from outer loop */
 413             velecsum        += velec;
 414
 415             fscal            = felec;
 416
 417             /* Calculate temporary vectorial force */
 418             tx               = fscal*dx12;
 419             ty               = fscal*dy12;
 420             tz               = fscal*dz12;
 421
 422             /* Update vectorial force */
 423             fix1            += tx;
 424             fiy1            += ty;
 425             fiz1            += tz;
 426             f[j_coord_offset+DIM*2+XX] -= tx;
 427             f[j_coord_offset+DIM*2+YY] -= ty;
 428             f[j_coord_offset+DIM*2+ZZ] -= tz;
 429
 430             }
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             if (rsq13<rcutoff2)
 437             {
 438
 439             r13              = rsq13*rinv13;
 440
 441             /* EWALD ELECTROSTATICS */
 442
 443             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 444             ewrt             = r13*ewtabscale;
 445             ewitab           = ewrt;
 446             eweps            = ewrt-ewitab;
 447             ewitab           = 4*ewitab;
 448             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 449             velec            = qq13*((rinv13-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 450             felec            = qq13*rinv13*(rinvsq13-felec);
 451
 452             /* Update potential sums from outer loop */
 453             velecsum        += velec;
 454
 455             fscal            = felec;
 456
 457             /* Calculate temporary vectorial force */
 458             tx               = fscal*dx13;
 459             ty               = fscal*dy13;
 460             tz               = fscal*dz13;
 461
 462             /* Update vectorial force */
 463             fix1            += tx;
 464             fiy1            += ty;
 465             fiz1            += tz;
 466             f[j_coord_offset+DIM*3+XX] -= tx;
 467             f[j_coord_offset+DIM*3+YY] -= ty;
 468             f[j_coord_offset+DIM*3+ZZ] -= tz;
 469
 470             }
 471
 472             /**************************
 473              * CALCULATE INTERACTIONS *
 474              **************************/
 475
 476             if (rsq21<rcutoff2)
 477             {
 478
 479             r21              = rsq21*rinv21;
 480
 481             /* EWALD ELECTROSTATICS */
 482
 483             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 484             ewrt             = r21*ewtabscale;
 485             ewitab           = ewrt;
 486             eweps            = ewrt-ewitab;
 487             ewitab           = 4*ewitab;
 488             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 489             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 490             felec            = qq21*rinv21*(rinvsq21-felec);
 491
 492             /* Update potential sums from outer loop */
 493             velecsum        += velec;
 494
 495             fscal            = felec;
 496
 497             /* Calculate temporary vectorial force */
 498             tx               = fscal*dx21;
 499             ty               = fscal*dy21;
 500             tz               = fscal*dz21;
 501
 502             /* Update vectorial force */
 503             fix2            += tx;
 504             fiy2            += ty;
 505             fiz2            += tz;
 506             f[j_coord_offset+DIM*1+XX] -= tx;
 507             f[j_coord_offset+DIM*1+YY] -= ty;
 508             f[j_coord_offset+DIM*1+ZZ] -= tz;
 509
 510             }
 511
 512             /**************************
 513              * CALCULATE INTERACTIONS *
 514              **************************/
 515
 516             if (rsq22<rcutoff2)
 517             {
 518
 519             r22              = rsq22*rinv22;
 520
 521             /* EWALD ELECTROSTATICS */
 522
 523             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 524             ewrt             = r22*ewtabscale;
 525             ewitab           = ewrt;
 526             eweps            = ewrt-ewitab;
 527             ewitab           = 4*ewitab;
 528             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 529             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 530             felec            = qq22*rinv22*(rinvsq22-felec);
 531
 532             /* Update potential sums from outer loop */
 533             velecsum        += velec;
 534
 535             fscal            = felec;
 536
 537             /* Calculate temporary vectorial force */
 538             tx               = fscal*dx22;
 539             ty               = fscal*dy22;
 540             tz               = fscal*dz22;
 541
 542             /* Update vectorial force */
 543             fix2            += tx;
 544             fiy2            += ty;
 545             fiz2            += tz;
 546             f[j_coord_offset+DIM*2+XX] -= tx;
 547             f[j_coord_offset+DIM*2+YY] -= ty;
 548             f[j_coord_offset+DIM*2+ZZ] -= tz;
 549
 550             }
 551
 552             /**************************
 553              * CALCULATE INTERACTIONS *
 554              **************************/
 555
 556             if (rsq23<rcutoff2)
 557             {
 558
 559             r23              = rsq23*rinv23;
 560
 561             /* EWALD ELECTROSTATICS */
 562
 563             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 564             ewrt             = r23*ewtabscale;
 565             ewitab           = ewrt;
 566             eweps            = ewrt-ewitab;
 567             ewitab           = 4*ewitab;
 568             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 569             velec            = qq23*((rinv23-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 570             felec            = qq23*rinv23*(rinvsq23-felec);
 571
 572             /* Update potential sums from outer loop */
 573             velecsum        += velec;
 574
 575             fscal            = felec;
 576
 577             /* Calculate temporary vectorial force */
 578             tx               = fscal*dx23;
 579             ty               = fscal*dy23;
 580             tz               = fscal*dz23;
 581
 582             /* Update vectorial force */
 583             fix2            += tx;
 584             fiy2            += ty;
 585             fiz2            += tz;
 586             f[j_coord_offset+DIM*3+XX] -= tx;
 587             f[j_coord_offset+DIM*3+YY] -= ty;
 588             f[j_coord_offset+DIM*3+ZZ] -= tz;
 589
 590             }
 591
 592             /**************************
 593              * CALCULATE INTERACTIONS *
 594              **************************/
 595
 596             if (rsq31<rcutoff2)
 597             {
 598
 599             r31              = rsq31*rinv31;
 600
 601             /* EWALD ELECTROSTATICS */
 602
 603             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 604             ewrt             = r31*ewtabscale;
 605             ewitab           = ewrt;
 606             eweps            = ewrt-ewitab;
 607             ewitab           = 4*ewitab;
 608             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 609             velec            = qq31*((rinv31-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 610             felec            = qq31*rinv31*(rinvsq31-felec);
 611
 612             /* Update potential sums from outer loop */
 613             velecsum        += velec;
 614
 615             fscal            = felec;
 616
 617             /* Calculate temporary vectorial force */
 618             tx               = fscal*dx31;
 619             ty               = fscal*dy31;
 620             tz               = fscal*dz31;
 621
 622             /* Update vectorial force */
 623             fix3            += tx;
 624             fiy3            += ty;
 625             fiz3            += tz;
 626             f[j_coord_offset+DIM*1+XX] -= tx;
 627             f[j_coord_offset+DIM*1+YY] -= ty;
 628             f[j_coord_offset+DIM*1+ZZ] -= tz;
 629
 630             }
 631
 632             /**************************
 633              * CALCULATE INTERACTIONS *
 634              **************************/
 635
 636             if (rsq32<rcutoff2)
 637             {
 638
 639             r32              = rsq32*rinv32;
 640
 641             /* EWALD ELECTROSTATICS */
 642
 643             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 644             ewrt             = r32*ewtabscale;
 645             ewitab           = ewrt;
 646             eweps            = ewrt-ewitab;
 647             ewitab           = 4*ewitab;
 648             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 649             velec            = qq32*((rinv32-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 650             felec            = qq32*rinv32*(rinvsq32-felec);
 651
 652             /* Update potential sums from outer loop */
 653             velecsum        += velec;
 654
 655             fscal            = felec;
 656
 657             /* Calculate temporary vectorial force */
 658             tx               = fscal*dx32;
 659             ty               = fscal*dy32;
 660             tz               = fscal*dz32;
 661
 662             /* Update vectorial force */
 663             fix3            += tx;
 664             fiy3            += ty;
 665             fiz3            += tz;
 666             f[j_coord_offset+DIM*2+XX] -= tx;
 667             f[j_coord_offset+DIM*2+YY] -= ty;
 668             f[j_coord_offset+DIM*2+ZZ] -= tz;
 669
 670             }
 671
 672             /**************************
 673              * CALCULATE INTERACTIONS *
 674              **************************/
 675
 676             if (rsq33<rcutoff2)
 677             {
 678
 679             r33              = rsq33*rinv33;
 680
 681             /* EWALD ELECTROSTATICS */
 682
 683             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 684             ewrt             = r33*ewtabscale;
 685             ewitab           = ewrt;
 686             eweps            = ewrt-ewitab;
 687             ewitab           = 4*ewitab;
 688             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 689             velec            = qq33*((rinv33-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 690             felec            = qq33*rinv33*(rinvsq33-felec);
 691
 692             /* Update potential sums from outer loop */
 693             velecsum        += velec;
 694
 695             fscal            = felec;
 696
 697             /* Calculate temporary vectorial force */
 698             tx               = fscal*dx33;
 699             ty               = fscal*dy33;
 700             tz               = fscal*dz33;
 701
 702             /* Update vectorial force */
 703             fix3            += tx;
 704             fiy3            += ty;
 705             fiz3            += tz;
 706             f[j_coord_offset+DIM*3+XX] -= tx;
 707             f[j_coord_offset+DIM*3+YY] -= ty;
 708             f[j_coord_offset+DIM*3+ZZ] -= tz;
 709
 710             }
 711
 712             /* Inner loop uses 424 flops */
 713         }
 714         /* End of innermost loop */
 715
 716         tx = ty = tz = 0;
 717         f[i_coord_offset+DIM*0+XX] += fix0;
 718         f[i_coord_offset+DIM*0+YY] += fiy0;
 719         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 720         tx                         += fix0;
 721         ty                         += fiy0;
 722         tz                         += fiz0;
 723         f[i_coord_offset+DIM*1+XX] += fix1;
 724         f[i_coord_offset+DIM*1+YY] += fiy1;
 725         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 726         tx                         += fix1;
 727         ty                         += fiy1;
 728         tz                         += fiz1;
 729         f[i_coord_offset+DIM*2+XX] += fix2;
 730         f[i_coord_offset+DIM*2+YY] += fiy2;
 731         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 732         tx                         += fix2;
 733         ty                         += fiy2;
 734         tz                         += fiz2;
 735         f[i_coord_offset+DIM*3+XX] += fix3;
 736         f[i_coord_offset+DIM*3+YY] += fiy3;
 737         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 738         tx                         += fix3;
 739         ty                         += fiy3;
 740         tz                         += fiz3;
 741         fshift[i_shift_offset+XX]  += tx;
 742         fshift[i_shift_offset+YY]  += ty;
 743         fshift[i_shift_offset+ZZ]  += tz;
 744
 745         ggid                        = gid[iidx];
 746         /* Update potential energies */
 747         kernel_data->energygrp_elec[ggid] += velecsum;
 748         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 749
 750         /* Increment number of inner iterations */
 751         inneriter                  += j_index_end - j_index_start;
 752
 753         /* Outer loop uses 41 flops */
 754     }
 755
 756     /* Increment number of outer iterations */
 757     outeriter        += nri;
 758
 759     /* Update outer/inner flops */
 760
 761     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*424);
 762 }
 763 /*
 764  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_c
 765  * Electrostatics interaction: Ewald
 766  * VdW interaction:            LJEwald
 767  * Geometry:                   Water4-Water4
 768  * Calculate force/pot:        Force
 769  */
 770 void
 771 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_c
 772                     (t_nblist                    * gmx_restrict       nlist,
 773                      rvec                        * gmx_restrict          xx,
 774                      rvec                        * gmx_restrict          ff,
 775                      t_forcerec                  * gmx_restrict          fr,
 776                      t_mdatoms                   * gmx_restrict     mdatoms,
 777                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 778                      t_nrnb                      * gmx_restrict        nrnb)
 779 {
 780     int              i_shift_offset,i_coord_offset,j_coord_offset;
 781     int              j_index_start,j_index_end;
 782     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 783     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 784     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 785     real             *shiftvec,*fshift,*x,*f;
 786     int              vdwioffset0;
 787     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 788     int              vdwioffset1;
 789     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 790     int              vdwioffset2;
 791     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 792     int              vdwioffset3;
 793     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 794     int              vdwjidx0;
 795     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 796     int              vdwjidx1;
 797     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 798     int              vdwjidx2;
 799     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 800     int              vdwjidx3;
 801     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 802     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 803     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 804     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 805     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 806     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 807     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 808     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 809     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 810     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 811     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 812     real             velec,felec,velecsum,facel,crf,krf,krf2;
 813     real             *charge;
 814     int              nvdwtype;
 815     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 816     int              *vdwtype;
 817     real             *vdwparam;
 818     real             c6grid_00;
 819     real             c6grid_11;
 820     real             c6grid_12;
 821     real             c6grid_13;
 822     real             c6grid_21;
 823     real             c6grid_22;
 824     real             c6grid_23;
 825     real             c6grid_31;
 826     real             c6grid_32;
 827     real             c6grid_33;
 828     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 829     real             *vdwgridparam;
 830     int              ewitab;
 831     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 832     real             *ewtab;
 833
 834     x                = xx[0];
 835     f                = ff[0];
 836
 837     nri              = nlist->nri;
 838     iinr             = nlist->iinr;
 839     jindex           = nlist->jindex;
 840     jjnr             = nlist->jjnr;
 841     shiftidx         = nlist->shift;
 842     gid              = nlist->gid;
 843     shiftvec         = fr->shift_vec[0];
 844     fshift           = fr->fshift[0];
 845     facel            = fr->epsfac;
 846     charge           = mdatoms->chargeA;
 847     nvdwtype         = fr->ntype;
 848     vdwparam         = fr->nbfp;
 849     vdwtype          = mdatoms->typeA;
 850     vdwgridparam     = fr->ljpme_c6grid;
 851     ewclj            = fr->ewaldcoeff_lj;
 852     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 853     ewclj2           = ewclj*ewclj;
 854     ewclj6           = ewclj2*ewclj2*ewclj2;
 855
 856     sh_ewald         = fr->ic->sh_ewald;
 857     ewtab            = fr->ic->tabq_coul_F;
 858     ewtabscale       = fr->ic->tabq_scale;
 859     ewtabhalfspace   = 0.5/ewtabscale;
 860
 861     /* Setup water-specific parameters */
 862     inr              = nlist->iinr[0];
 863     iq1              = facel*charge[inr+1];
 864     iq2              = facel*charge[inr+2];
 865     iq3              = facel*charge[inr+3];
 866     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 867
 868     jq1              = charge[inr+1];
 869     jq2              = charge[inr+2];
 870     jq3              = charge[inr+3];
 871     vdwjidx0         = 2*vdwtype[inr+0];
 872     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 873     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 874     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 875     qq11             = iq1*jq1;
 876     qq12             = iq1*jq2;
 877     qq13             = iq1*jq3;
 878     qq21             = iq2*jq1;
 879     qq22             = iq2*jq2;
 880     qq23             = iq2*jq3;
 881     qq31             = iq3*jq1;
 882     qq32             = iq3*jq2;
 883     qq33             = iq3*jq3;
 884
 885     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 886     rcutoff          = fr->rcoulomb;
 887     rcutoff2         = rcutoff*rcutoff;
 888
 889     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 890     rvdw             = fr->rvdw;
 891
 892     outeriter        = 0;
 893     inneriter        = 0;
 894
 895     /* Start outer loop over neighborlists */
 896     for(iidx=0; iidx<nri; iidx++)
 897     {
 898         /* Load shift vector for this list */
 899         i_shift_offset   = DIM*shiftidx[iidx];
 900         shX              = shiftvec[i_shift_offset+XX];
 901         shY              = shiftvec[i_shift_offset+YY];
 902         shZ              = shiftvec[i_shift_offset+ZZ];
 903
 904         /* Load limits for loop over neighbors */
 905         j_index_start    = jindex[iidx];
 906         j_index_end      = jindex[iidx+1];
 907
 908         /* Get outer coordinate index */
 909         inr              = iinr[iidx];
 910         i_coord_offset   = DIM*inr;
 911
 912         /* Load i particle coords and add shift vector */
 913         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 914         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 915         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 916         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 917         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 918         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 919         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 920         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 921         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 922         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 923         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 924         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 925
 926         fix0             = 0.0;
 927         fiy0             = 0.0;
 928         fiz0             = 0.0;
 929         fix1             = 0.0;
 930         fiy1             = 0.0;
 931         fiz1             = 0.0;
 932         fix2             = 0.0;
 933         fiy2             = 0.0;
 934         fiz2             = 0.0;
 935         fix3             = 0.0;
 936         fiy3             = 0.0;
 937         fiz3             = 0.0;
 938
 939         /* Start inner kernel loop */
 940         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 941         {
 942             /* Get j neighbor index, and coordinate index */
 943             jnr              = jjnr[jidx];
 944             j_coord_offset   = DIM*jnr;
 945
 946             /* load j atom coordinates */
 947             jx0              = x[j_coord_offset+DIM*0+XX];
 948             jy0              = x[j_coord_offset+DIM*0+YY];
 949             jz0              = x[j_coord_offset+DIM*0+ZZ];
 950             jx1              = x[j_coord_offset+DIM*1+XX];
 951             jy1              = x[j_coord_offset+DIM*1+YY];
 952             jz1              = x[j_coord_offset+DIM*1+ZZ];
 953             jx2              = x[j_coord_offset+DIM*2+XX];
 954             jy2              = x[j_coord_offset+DIM*2+YY];
 955             jz2              = x[j_coord_offset+DIM*2+ZZ];
 956             jx3              = x[j_coord_offset+DIM*3+XX];
 957             jy3              = x[j_coord_offset+DIM*3+YY];
 958             jz3              = x[j_coord_offset+DIM*3+ZZ];
 959
 960             /* Calculate displacement vector */
 961             dx00             = ix0 - jx0;
 962             dy00             = iy0 - jy0;
 963             dz00             = iz0 - jz0;
 964             dx11             = ix1 - jx1;
 965             dy11             = iy1 - jy1;
 966             dz11             = iz1 - jz1;
 967             dx12             = ix1 - jx2;
 968             dy12             = iy1 - jy2;
 969             dz12             = iz1 - jz2;
 970             dx13             = ix1 - jx3;
 971             dy13             = iy1 - jy3;
 972             dz13             = iz1 - jz3;
 973             dx21             = ix2 - jx1;
 974             dy21             = iy2 - jy1;
 975             dz21             = iz2 - jz1;
 976             dx22             = ix2 - jx2;
 977             dy22             = iy2 - jy2;
 978             dz22             = iz2 - jz2;
 979             dx23             = ix2 - jx3;
 980             dy23             = iy2 - jy3;
 981             dz23             = iz2 - jz3;
 982             dx31             = ix3 - jx1;
 983             dy31             = iy3 - jy1;
 984             dz31             = iz3 - jz1;
 985             dx32             = ix3 - jx2;
 986             dy32             = iy3 - jy2;
 987             dz32             = iz3 - jz2;
 988             dx33             = ix3 - jx3;
 989             dy33             = iy3 - jy3;
 990             dz33             = iz3 - jz3;
 991
 992             /* Calculate squared distance and things based on it */
 993             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 994             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 995             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 996             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 997             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 998             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 999             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
1000             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
1001             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
1002             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
1003
1004             rinv00           = gmx_invsqrt(rsq00);
1005             rinv11           = gmx_invsqrt(rsq11);
1006             rinv12           = gmx_invsqrt(rsq12);
1007             rinv13           = gmx_invsqrt(rsq13);
1008             rinv21           = gmx_invsqrt(rsq21);
1009             rinv22           = gmx_invsqrt(rsq22);
1010             rinv23           = gmx_invsqrt(rsq23);
1011             rinv31           = gmx_invsqrt(rsq31);
1012             rinv32           = gmx_invsqrt(rsq32);
1013             rinv33           = gmx_invsqrt(rsq33);
1014
1015             rinvsq00         = rinv00*rinv00;
1016             rinvsq11         = rinv11*rinv11;
1017             rinvsq12         = rinv12*rinv12;
1018             rinvsq13         = rinv13*rinv13;
1019             rinvsq21         = rinv21*rinv21;
1020             rinvsq22         = rinv22*rinv22;
1021             rinvsq23         = rinv23*rinv23;
1022             rinvsq31         = rinv31*rinv31;
1023             rinvsq32         = rinv32*rinv32;
1024             rinvsq33         = rinv33*rinv33;
1025
1026             /**************************
1027              * CALCULATE INTERACTIONS *
1028              **************************/
1029
1030             if (rsq00<rcutoff2)
1031             {
1032
1033             r00              = rsq00*rinv00;
1034
1035             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
1036             ewcljrsq         = ewclj2*rsq00;
1037             exponent         = exp(-ewcljrsq);
1038             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
1039             fvdw             = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
1040
1041             fscal            = fvdw;
1042
1043             /* Calculate temporary vectorial force */
1044             tx               = fscal*dx00;
1045             ty               = fscal*dy00;
1046             tz               = fscal*dz00;
1047
1048             /* Update vectorial force */
1049             fix0            += tx;
1050             fiy0            += ty;
1051             fiz0            += tz;
1052             f[j_coord_offset+DIM*0+XX] -= tx;
1053             f[j_coord_offset+DIM*0+YY] -= ty;
1054             f[j_coord_offset+DIM*0+ZZ] -= tz;
1055
1056             }
1057
1058             /**************************
1059              * CALCULATE INTERACTIONS *
1060              **************************/
1061
1062             if (rsq11<rcutoff2)
1063             {
1064
1065             r11              = rsq11*rinv11;
1066
1067             /* EWALD ELECTROSTATICS */
1068
1069             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1070             ewrt             = r11*ewtabscale;
1071             ewitab           = ewrt;
1072             eweps            = ewrt-ewitab;
1073             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1074             felec            = qq11*rinv11*(rinvsq11-felec);
1075
1076             fscal            = felec;
1077
1078             /* Calculate temporary vectorial force */
1079             tx               = fscal*dx11;
1080             ty               = fscal*dy11;
1081             tz               = fscal*dz11;
1082
1083             /* Update vectorial force */
1084             fix1            += tx;
1085             fiy1            += ty;
1086             fiz1            += tz;
1087             f[j_coord_offset+DIM*1+XX] -= tx;
1088             f[j_coord_offset+DIM*1+YY] -= ty;
1089             f[j_coord_offset+DIM*1+ZZ] -= tz;
1090
1091             }
1092
1093             /**************************
1094              * CALCULATE INTERACTIONS *
1095              **************************/
1096
1097             if (rsq12<rcutoff2)
1098             {
1099
1100             r12              = rsq12*rinv12;
1101
1102             /* EWALD ELECTROSTATICS */
1103
1104             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1105             ewrt             = r12*ewtabscale;
1106             ewitab           = ewrt;
1107             eweps            = ewrt-ewitab;
1108             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1109             felec            = qq12*rinv12*(rinvsq12-felec);
1110
1111             fscal            = felec;
1112
1113             /* Calculate temporary vectorial force */
1114             tx               = fscal*dx12;
1115             ty               = fscal*dy12;
1116             tz               = fscal*dz12;
1117
1118             /* Update vectorial force */
1119             fix1            += tx;
1120             fiy1            += ty;
1121             fiz1            += tz;
1122             f[j_coord_offset+DIM*2+XX] -= tx;
1123             f[j_coord_offset+DIM*2+YY] -= ty;
1124             f[j_coord_offset+DIM*2+ZZ] -= tz;
1125
1126             }
1127
1128             /**************************
1129              * CALCULATE INTERACTIONS *
1130              **************************/
1131
1132             if (rsq13<rcutoff2)
1133             {
1134
1135             r13              = rsq13*rinv13;
1136
1137             /* EWALD ELECTROSTATICS */
1138
1139             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1140             ewrt             = r13*ewtabscale;
1141             ewitab           = ewrt;
1142             eweps            = ewrt-ewitab;
1143             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1144             felec            = qq13*rinv13*(rinvsq13-felec);
1145
1146             fscal            = felec;
1147
1148             /* Calculate temporary vectorial force */
1149             tx               = fscal*dx13;
1150             ty               = fscal*dy13;
1151             tz               = fscal*dz13;
1152
1153             /* Update vectorial force */
1154             fix1            += tx;
1155             fiy1            += ty;
1156             fiz1            += tz;
1157             f[j_coord_offset+DIM*3+XX] -= tx;
1158             f[j_coord_offset+DIM*3+YY] -= ty;
1159             f[j_coord_offset+DIM*3+ZZ] -= tz;
1160
1161             }
1162
1163             /**************************
1164              * CALCULATE INTERACTIONS *
1165              **************************/
1166
1167             if (rsq21<rcutoff2)
1168             {
1169
1170             r21              = rsq21*rinv21;
1171
1172             /* EWALD ELECTROSTATICS */
1173
1174             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1175             ewrt             = r21*ewtabscale;
1176             ewitab           = ewrt;
1177             eweps            = ewrt-ewitab;
1178             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1179             felec            = qq21*rinv21*(rinvsq21-felec);
1180
1181             fscal            = felec;
1182
1183             /* Calculate temporary vectorial force */
1184             tx               = fscal*dx21;
1185             ty               = fscal*dy21;
1186             tz               = fscal*dz21;
1187
1188             /* Update vectorial force */
1189             fix2            += tx;
1190             fiy2            += ty;
1191             fiz2            += tz;
1192             f[j_coord_offset+DIM*1+XX] -= tx;
1193             f[j_coord_offset+DIM*1+YY] -= ty;
1194             f[j_coord_offset+DIM*1+ZZ] -= tz;
1195
1196             }
1197
1198             /**************************
1199              * CALCULATE INTERACTIONS *
1200              **************************/
1201
1202             if (rsq22<rcutoff2)
1203             {
1204
1205             r22              = rsq22*rinv22;
1206
1207             /* EWALD ELECTROSTATICS */
1208
1209             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1210             ewrt             = r22*ewtabscale;
1211             ewitab           = ewrt;
1212             eweps            = ewrt-ewitab;
1213             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1214             felec            = qq22*rinv22*(rinvsq22-felec);
1215
1216             fscal            = felec;
1217
1218             /* Calculate temporary vectorial force */
1219             tx               = fscal*dx22;
1220             ty               = fscal*dy22;
1221             tz               = fscal*dz22;
1222
1223             /* Update vectorial force */
1224             fix2            += tx;
1225             fiy2            += ty;
1226             fiz2            += tz;
1227             f[j_coord_offset+DIM*2+XX] -= tx;
1228             f[j_coord_offset+DIM*2+YY] -= ty;
1229             f[j_coord_offset+DIM*2+ZZ] -= tz;
1230
1231             }
1232
1233             /**************************
1234              * CALCULATE INTERACTIONS *
1235              **************************/
1236
1237             if (rsq23<rcutoff2)
1238             {
1239
1240             r23              = rsq23*rinv23;
1241
1242             /* EWALD ELECTROSTATICS */
1243
1244             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1245             ewrt             = r23*ewtabscale;
1246             ewitab           = ewrt;
1247             eweps            = ewrt-ewitab;
1248             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1249             felec            = qq23*rinv23*(rinvsq23-felec);
1250
1251             fscal            = felec;
1252
1253             /* Calculate temporary vectorial force */
1254             tx               = fscal*dx23;
1255             ty               = fscal*dy23;
1256             tz               = fscal*dz23;
1257
1258             /* Update vectorial force */
1259             fix2            += tx;
1260             fiy2            += ty;
1261             fiz2            += tz;
1262             f[j_coord_offset+DIM*3+XX] -= tx;
1263             f[j_coord_offset+DIM*3+YY] -= ty;
1264             f[j_coord_offset+DIM*3+ZZ] -= tz;
1265
1266             }
1267
1268             /**************************
1269              * CALCULATE INTERACTIONS *
1270              **************************/
1271
1272             if (rsq31<rcutoff2)
1273             {
1274
1275             r31              = rsq31*rinv31;
1276
1277             /* EWALD ELECTROSTATICS */
1278
1279             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1280             ewrt             = r31*ewtabscale;
1281             ewitab           = ewrt;
1282             eweps            = ewrt-ewitab;
1283             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1284             felec            = qq31*rinv31*(rinvsq31-felec);
1285
1286             fscal            = felec;
1287
1288             /* Calculate temporary vectorial force */
1289             tx               = fscal*dx31;
1290             ty               = fscal*dy31;
1291             tz               = fscal*dz31;
1292
1293             /* Update vectorial force */
1294             fix3            += tx;
1295             fiy3            += ty;
1296             fiz3            += tz;
1297             f[j_coord_offset+DIM*1+XX] -= tx;
1298             f[j_coord_offset+DIM*1+YY] -= ty;
1299             f[j_coord_offset+DIM*1+ZZ] -= tz;
1300
1301             }
1302
1303             /**************************
1304              * CALCULATE INTERACTIONS *
1305              **************************/
1306
1307             if (rsq32<rcutoff2)
1308             {
1309
1310             r32              = rsq32*rinv32;
1311
1312             /* EWALD ELECTROSTATICS */
1313
1314             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1315             ewrt             = r32*ewtabscale;
1316             ewitab           = ewrt;
1317             eweps            = ewrt-ewitab;
1318             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1319             felec            = qq32*rinv32*(rinvsq32-felec);
1320
1321             fscal            = felec;
1322
1323             /* Calculate temporary vectorial force */
1324             tx               = fscal*dx32;
1325             ty               = fscal*dy32;
1326             tz               = fscal*dz32;
1327
1328             /* Update vectorial force */
1329             fix3            += tx;
1330             fiy3            += ty;
1331             fiz3            += tz;
1332             f[j_coord_offset+DIM*2+XX] -= tx;
1333             f[j_coord_offset+DIM*2+YY] -= ty;
1334             f[j_coord_offset+DIM*2+ZZ] -= tz;
1335
1336             }
1337
1338             /**************************
1339              * CALCULATE INTERACTIONS *
1340              **************************/
1341
1342             if (rsq33<rcutoff2)
1343             {
1344
1345             r33              = rsq33*rinv33;
1346
1347             /* EWALD ELECTROSTATICS */
1348
1349             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1350             ewrt             = r33*ewtabscale;
1351             ewitab           = ewrt;
1352             eweps            = ewrt-ewitab;
1353             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1354             felec            = qq33*rinv33*(rinvsq33-felec);
1355
1356             fscal            = felec;
1357
1358             /* Calculate temporary vectorial force */
1359             tx               = fscal*dx33;
1360             ty               = fscal*dy33;
1361             tz               = fscal*dz33;
1362
1363             /* Update vectorial force */
1364             fix3            += tx;
1365             fiy3            += ty;
1366             fiz3            += tz;
1367             f[j_coord_offset+DIM*3+XX] -= tx;
1368             f[j_coord_offset+DIM*3+YY] -= ty;
1369             f[j_coord_offset+DIM*3+ZZ] -= tz;
1370
1371             }
1372
1373             /* Inner loop uses 341 flops */
1374         }
1375         /* End of innermost loop */
1376
1377         tx = ty = tz = 0;
1378         f[i_coord_offset+DIM*0+XX] += fix0;
1379         f[i_coord_offset+DIM*0+YY] += fiy0;
1380         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1381         tx                         += fix0;
1382         ty                         += fiy0;
1383         tz                         += fiz0;
1384         f[i_coord_offset+DIM*1+XX] += fix1;
1385         f[i_coord_offset+DIM*1+YY] += fiy1;
1386         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1387         tx                         += fix1;
1388         ty                         += fiy1;
1389         tz                         += fiz1;
1390         f[i_coord_offset+DIM*2+XX] += fix2;
1391         f[i_coord_offset+DIM*2+YY] += fiy2;
1392         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1393         tx                         += fix2;
1394         ty                         += fiy2;
1395         tz                         += fiz2;
1396         f[i_coord_offset+DIM*3+XX] += fix3;
1397         f[i_coord_offset+DIM*3+YY] += fiy3;
1398         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1399         tx                         += fix3;
1400         ty                         += fiy3;
1401         tz                         += fiz3;
1402         fshift[i_shift_offset+XX]  += tx;
1403         fshift[i_shift_offset+YY]  += ty;
1404         fshift[i_shift_offset+ZZ]  += tz;
1405
1406         /* Increment number of inner iterations */
1407         inneriter                  += j_index_end - j_index_start;
1408
1409         /* Outer loop uses 39 flops */
1410     }
1411
1412     /* Increment number of outer iterations */
1413     outeriter        += nri;
1414
1415     /* Update outer/inner flops */
1416
1417     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*341);
1418 }