src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     real             c6grid_00;
 100     real             c6grid_01;
 101     real             c6grid_02;
 102     real             c6grid_10;
 103     real             c6grid_11;
 104     real             c6grid_12;
 105     real             c6grid_20;
 106     real             c6grid_21;
 107     real             c6grid_22;
 108     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 109     real             *vdwgridparam;
 110     int              ewitab;
 111     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 112     real             *ewtab;
 113
 114     x                = xx[0];
 115     f                = ff[0];
 116
 117     nri              = nlist->nri;
 118     iinr             = nlist->iinr;
 119     jindex           = nlist->jindex;
 120     jjnr             = nlist->jjnr;
 121     shiftidx         = nlist->shift;
 122     gid              = nlist->gid;
 123     shiftvec         = fr->shift_vec[0];
 124     fshift           = fr->fshift[0];
 125     facel            = fr->epsfac;
 126     charge           = mdatoms->chargeA;
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130     vdwgridparam     = fr->ljpme_c6grid;
 131     ewclj            = fr->ewaldcoeff_lj;
 132     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 133     ewclj2           = ewclj*ewclj;
 134     ewclj6           = ewclj2*ewclj2*ewclj2;
 135
 136     sh_ewald         = fr->ic->sh_ewald;
 137     ewtab            = fr->ic->tabq_coul_FDV0;
 138     ewtabscale       = fr->ic->tabq_scale;
 139     ewtabhalfspace   = 0.5/ewtabscale;
 140
 141     /* Setup water-specific parameters */
 142     inr              = nlist->iinr[0];
 143     iq0              = facel*charge[inr+0];
 144     iq1              = facel*charge[inr+1];
 145     iq2              = facel*charge[inr+2];
 146     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148     jq0              = charge[inr+0];
 149     jq1              = charge[inr+1];
 150     jq2              = charge[inr+2];
 151     vdwjidx0         = 2*vdwtype[inr+0];
 152     qq00             = iq0*jq0;
 153     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 154     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 155     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 156     qq01             = iq0*jq1;
 157     qq02             = iq0*jq2;
 158     qq10             = iq1*jq0;
 159     qq11             = iq1*jq1;
 160     qq12             = iq1*jq2;
 161     qq20             = iq2*jq0;
 162     qq21             = iq2*jq1;
 163     qq22             = iq2*jq2;
 164
 165     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 166     rcutoff          = fr->rcoulomb;
 167     rcutoff2         = rcutoff*rcutoff;
 168
 169     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 170     rvdw             = fr->rvdw;
 171
 172     outeriter        = 0;
 173     inneriter        = 0;
 174
 175     /* Start outer loop over neighborlists */
 176     for(iidx=0; iidx<nri; iidx++)
 177     {
 178         /* Load shift vector for this list */
 179         i_shift_offset   = DIM*shiftidx[iidx];
 180         shX              = shiftvec[i_shift_offset+XX];
 181         shY              = shiftvec[i_shift_offset+YY];
 182         shZ              = shiftvec[i_shift_offset+ZZ];
 183
 184         /* Load limits for loop over neighbors */
 185         j_index_start    = jindex[iidx];
 186         j_index_end      = jindex[iidx+1];
 187
 188         /* Get outer coordinate index */
 189         inr              = iinr[iidx];
 190         i_coord_offset   = DIM*inr;
 191
 192         /* Load i particle coords and add shift vector */
 193         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 194         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 195         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 196         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 197         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 198         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 199         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 200         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 201         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 202
 203         fix0             = 0.0;
 204         fiy0             = 0.0;
 205         fiz0             = 0.0;
 206         fix1             = 0.0;
 207         fiy1             = 0.0;
 208         fiz1             = 0.0;
 209         fix2             = 0.0;
 210         fiy2             = 0.0;
 211         fiz2             = 0.0;
 212
 213         /* Reset potential sums */
 214         velecsum         = 0.0;
 215         vvdwsum          = 0.0;
 216
 217         /* Start inner kernel loop */
 218         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 219         {
 220             /* Get j neighbor index, and coordinate index */
 221             jnr              = jjnr[jidx];
 222             j_coord_offset   = DIM*jnr;
 223
 224             /* load j atom coordinates */
 225             jx0              = x[j_coord_offset+DIM*0+XX];
 226             jy0              = x[j_coord_offset+DIM*0+YY];
 227             jz0              = x[j_coord_offset+DIM*0+ZZ];
 228             jx1              = x[j_coord_offset+DIM*1+XX];
 229             jy1              = x[j_coord_offset+DIM*1+YY];
 230             jz1              = x[j_coord_offset+DIM*1+ZZ];
 231             jx2              = x[j_coord_offset+DIM*2+XX];
 232             jy2              = x[j_coord_offset+DIM*2+YY];
 233             jz2              = x[j_coord_offset+DIM*2+ZZ];
 234
 235             /* Calculate displacement vector */
 236             dx00             = ix0 - jx0;
 237             dy00             = iy0 - jy0;
 238             dz00             = iz0 - jz0;
 239             dx01             = ix0 - jx1;
 240             dy01             = iy0 - jy1;
 241             dz01             = iz0 - jz1;
 242             dx02             = ix0 - jx2;
 243             dy02             = iy0 - jy2;
 244             dz02             = iz0 - jz2;
 245             dx10             = ix1 - jx0;
 246             dy10             = iy1 - jy0;
 247             dz10             = iz1 - jz0;
 248             dx11             = ix1 - jx1;
 249             dy11             = iy1 - jy1;
 250             dz11             = iz1 - jz1;
 251             dx12             = ix1 - jx2;
 252             dy12             = iy1 - jy2;
 253             dz12             = iz1 - jz2;
 254             dx20             = ix2 - jx0;
 255             dy20             = iy2 - jy0;
 256             dz20             = iz2 - jz0;
 257             dx21             = ix2 - jx1;
 258             dy21             = iy2 - jy1;
 259             dz21             = iz2 - jz1;
 260             dx22             = ix2 - jx2;
 261             dy22             = iy2 - jy2;
 262             dz22             = iz2 - jz2;
 263
 264             /* Calculate squared distance and things based on it */
 265             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 266             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 267             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 268             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 269             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 270             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 271             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 272             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 273             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 274
 275             rinv00           = gmx_invsqrt(rsq00);
 276             rinv01           = gmx_invsqrt(rsq01);
 277             rinv02           = gmx_invsqrt(rsq02);
 278             rinv10           = gmx_invsqrt(rsq10);
 279             rinv11           = gmx_invsqrt(rsq11);
 280             rinv12           = gmx_invsqrt(rsq12);
 281             rinv20           = gmx_invsqrt(rsq20);
 282             rinv21           = gmx_invsqrt(rsq21);
 283             rinv22           = gmx_invsqrt(rsq22);
 284
 285             rinvsq00         = rinv00*rinv00;
 286             rinvsq01         = rinv01*rinv01;
 287             rinvsq02         = rinv02*rinv02;
 288             rinvsq10         = rinv10*rinv10;
 289             rinvsq11         = rinv11*rinv11;
 290             rinvsq12         = rinv12*rinv12;
 291             rinvsq20         = rinv20*rinv20;
 292             rinvsq21         = rinv21*rinv21;
 293             rinvsq22         = rinv22*rinv22;
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             if (rsq00<rcutoff2)
 300             {
 301
 302             r00              = rsq00*rinv00;
 303
 304             /* EWALD ELECTROSTATICS */
 305
 306             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 307             ewrt             = r00*ewtabscale;
 308             ewitab           = ewrt;
 309             eweps            = ewrt-ewitab;
 310             ewitab           = 4*ewitab;
 311             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 312             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 313             felec            = qq00*rinv00*(rinvsq00-felec);
 314
 315             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 316             ewcljrsq         = ewclj2*rsq00;
 317             exponent         = exp(-ewcljrsq);
 318             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 319             vvdw6            = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
 320             vvdw12           = c12_00*rinvsix*rinvsix;
 321             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);
 322             fvdw             = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 323
 324             /* Update potential sums from outer loop */
 325             velecsum        += velec;
 326             vvdwsum         += vvdw;
 327
 328             fscal            = felec+fvdw;
 329
 330             /* Calculate temporary vectorial force */
 331             tx               = fscal*dx00;
 332             ty               = fscal*dy00;
 333             tz               = fscal*dz00;
 334
 335             /* Update vectorial force */
 336             fix0            += tx;
 337             fiy0            += ty;
 338             fiz0            += tz;
 339             f[j_coord_offset+DIM*0+XX] -= tx;
 340             f[j_coord_offset+DIM*0+YY] -= ty;
 341             f[j_coord_offset+DIM*0+ZZ] -= tz;
 342
 343             }
 344
 345             /**************************
 346              * CALCULATE INTERACTIONS *
 347              **************************/
 348
 349             if (rsq01<rcutoff2)
 350             {
 351
 352             r01              = rsq01*rinv01;
 353
 354             /* EWALD ELECTROSTATICS */
 355
 356             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 357             ewrt             = r01*ewtabscale;
 358             ewitab           = ewrt;
 359             eweps            = ewrt-ewitab;
 360             ewitab           = 4*ewitab;
 361             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 362             velec            = qq01*((rinv01-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 363             felec            = qq01*rinv01*(rinvsq01-felec);
 364
 365             /* Update potential sums from outer loop */
 366             velecsum        += velec;
 367
 368             fscal            = felec;
 369
 370             /* Calculate temporary vectorial force */
 371             tx               = fscal*dx01;
 372             ty               = fscal*dy01;
 373             tz               = fscal*dz01;
 374
 375             /* Update vectorial force */
 376             fix0            += tx;
 377             fiy0            += ty;
 378             fiz0            += tz;
 379             f[j_coord_offset+DIM*1+XX] -= tx;
 380             f[j_coord_offset+DIM*1+YY] -= ty;
 381             f[j_coord_offset+DIM*1+ZZ] -= tz;
 382
 383             }
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             if (rsq02<rcutoff2)
 390             {
 391
 392             r02              = rsq02*rinv02;
 393
 394             /* EWALD ELECTROSTATICS */
 395
 396             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 397             ewrt             = r02*ewtabscale;
 398             ewitab           = ewrt;
 399             eweps            = ewrt-ewitab;
 400             ewitab           = 4*ewitab;
 401             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 402             velec            = qq02*((rinv02-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 403             felec            = qq02*rinv02*(rinvsq02-felec);
 404
 405             /* Update potential sums from outer loop */
 406             velecsum        += velec;
 407
 408             fscal            = felec;
 409
 410             /* Calculate temporary vectorial force */
 411             tx               = fscal*dx02;
 412             ty               = fscal*dy02;
 413             tz               = fscal*dz02;
 414
 415             /* Update vectorial force */
 416             fix0            += tx;
 417             fiy0            += ty;
 418             fiz0            += tz;
 419             f[j_coord_offset+DIM*2+XX] -= tx;
 420             f[j_coord_offset+DIM*2+YY] -= ty;
 421             f[j_coord_offset+DIM*2+ZZ] -= tz;
 422
 423             }
 424
 425             /**************************
 426              * CALCULATE INTERACTIONS *
 427              **************************/
 428
 429             if (rsq10<rcutoff2)
 430             {
 431
 432             r10              = rsq10*rinv10;
 433
 434             /* EWALD ELECTROSTATICS */
 435
 436             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 437             ewrt             = r10*ewtabscale;
 438             ewitab           = ewrt;
 439             eweps            = ewrt-ewitab;
 440             ewitab           = 4*ewitab;
 441             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 442             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 443             felec            = qq10*rinv10*(rinvsq10-felec);
 444
 445             /* Update potential sums from outer loop */
 446             velecsum        += velec;
 447
 448             fscal            = felec;
 449
 450             /* Calculate temporary vectorial force */
 451             tx               = fscal*dx10;
 452             ty               = fscal*dy10;
 453             tz               = fscal*dz10;
 454
 455             /* Update vectorial force */
 456             fix1            += tx;
 457             fiy1            += ty;
 458             fiz1            += tz;
 459             f[j_coord_offset+DIM*0+XX] -= tx;
 460             f[j_coord_offset+DIM*0+YY] -= ty;
 461             f[j_coord_offset+DIM*0+ZZ] -= tz;
 462
 463             }
 464
 465             /**************************
 466              * CALCULATE INTERACTIONS *
 467              **************************/
 468
 469             if (rsq11<rcutoff2)
 470             {
 471
 472             r11              = rsq11*rinv11;
 473
 474             /* EWALD ELECTROSTATICS */
 475
 476             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 477             ewrt             = r11*ewtabscale;
 478             ewitab           = ewrt;
 479             eweps            = ewrt-ewitab;
 480             ewitab           = 4*ewitab;
 481             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 482             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 483             felec            = qq11*rinv11*(rinvsq11-felec);
 484
 485             /* Update potential sums from outer loop */
 486             velecsum        += velec;
 487
 488             fscal            = felec;
 489
 490             /* Calculate temporary vectorial force */
 491             tx               = fscal*dx11;
 492             ty               = fscal*dy11;
 493             tz               = fscal*dz11;
 494
 495             /* Update vectorial force */
 496             fix1            += tx;
 497             fiy1            += ty;
 498             fiz1            += tz;
 499             f[j_coord_offset+DIM*1+XX] -= tx;
 500             f[j_coord_offset+DIM*1+YY] -= ty;
 501             f[j_coord_offset+DIM*1+ZZ] -= tz;
 502
 503             }
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             if (rsq12<rcutoff2)
 510             {
 511
 512             r12              = rsq12*rinv12;
 513
 514             /* EWALD ELECTROSTATICS */
 515
 516             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 517             ewrt             = r12*ewtabscale;
 518             ewitab           = ewrt;
 519             eweps            = ewrt-ewitab;
 520             ewitab           = 4*ewitab;
 521             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 522             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 523             felec            = qq12*rinv12*(rinvsq12-felec);
 524
 525             /* Update potential sums from outer loop */
 526             velecsum        += velec;
 527
 528             fscal            = felec;
 529
 530             /* Calculate temporary vectorial force */
 531             tx               = fscal*dx12;
 532             ty               = fscal*dy12;
 533             tz               = fscal*dz12;
 534
 535             /* Update vectorial force */
 536             fix1            += tx;
 537             fiy1            += ty;
 538             fiz1            += tz;
 539             f[j_coord_offset+DIM*2+XX] -= tx;
 540             f[j_coord_offset+DIM*2+YY] -= ty;
 541             f[j_coord_offset+DIM*2+ZZ] -= tz;
 542
 543             }
 544
 545             /**************************
 546              * CALCULATE INTERACTIONS *
 547              **************************/
 548
 549             if (rsq20<rcutoff2)
 550             {
 551
 552             r20              = rsq20*rinv20;
 553
 554             /* EWALD ELECTROSTATICS */
 555
 556             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 557             ewrt             = r20*ewtabscale;
 558             ewitab           = ewrt;
 559             eweps            = ewrt-ewitab;
 560             ewitab           = 4*ewitab;
 561             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 562             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 563             felec            = qq20*rinv20*(rinvsq20-felec);
 564
 565             /* Update potential sums from outer loop */
 566             velecsum        += velec;
 567
 568             fscal            = felec;
 569
 570             /* Calculate temporary vectorial force */
 571             tx               = fscal*dx20;
 572             ty               = fscal*dy20;
 573             tz               = fscal*dz20;
 574
 575             /* Update vectorial force */
 576             fix2            += tx;
 577             fiy2            += ty;
 578             fiz2            += tz;
 579             f[j_coord_offset+DIM*0+XX] -= tx;
 580             f[j_coord_offset+DIM*0+YY] -= ty;
 581             f[j_coord_offset+DIM*0+ZZ] -= tz;
 582
 583             }
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             if (rsq21<rcutoff2)
 590             {
 591
 592             r21              = rsq21*rinv21;
 593
 594             /* EWALD ELECTROSTATICS */
 595
 596             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 597             ewrt             = r21*ewtabscale;
 598             ewitab           = ewrt;
 599             eweps            = ewrt-ewitab;
 600             ewitab           = 4*ewitab;
 601             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 602             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 603             felec            = qq21*rinv21*(rinvsq21-felec);
 604
 605             /* Update potential sums from outer loop */
 606             velecsum        += velec;
 607
 608             fscal            = felec;
 609
 610             /* Calculate temporary vectorial force */
 611             tx               = fscal*dx21;
 612             ty               = fscal*dy21;
 613             tz               = fscal*dz21;
 614
 615             /* Update vectorial force */
 616             fix2            += tx;
 617             fiy2            += ty;
 618             fiz2            += tz;
 619             f[j_coord_offset+DIM*1+XX] -= tx;
 620             f[j_coord_offset+DIM*1+YY] -= ty;
 621             f[j_coord_offset+DIM*1+ZZ] -= tz;
 622
 623             }
 624
 625             /**************************
 626              * CALCULATE INTERACTIONS *
 627              **************************/
 628
 629             if (rsq22<rcutoff2)
 630             {
 631
 632             r22              = rsq22*rinv22;
 633
 634             /* EWALD ELECTROSTATICS */
 635
 636             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 637             ewrt             = r22*ewtabscale;
 638             ewitab           = ewrt;
 639             eweps            = ewrt-ewitab;
 640             ewitab           = 4*ewitab;
 641             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 642             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 643             felec            = qq22*rinv22*(rinvsq22-felec);
 644
 645             /* Update potential sums from outer loop */
 646             velecsum        += velec;
 647
 648             fscal            = felec;
 649
 650             /* Calculate temporary vectorial force */
 651             tx               = fscal*dx22;
 652             ty               = fscal*dy22;
 653             tz               = fscal*dz22;
 654
 655             /* Update vectorial force */
 656             fix2            += tx;
 657             fiy2            += ty;
 658             fiz2            += tz;
 659             f[j_coord_offset+DIM*2+XX] -= tx;
 660             f[j_coord_offset+DIM*2+YY] -= ty;
 661             f[j_coord_offset+DIM*2+ZZ] -= tz;
 662
 663             }
 664
 665             /* Inner loop uses 401 flops */
 666         }
 667         /* End of innermost loop */
 668
 669         tx = ty = tz = 0;
 670         f[i_coord_offset+DIM*0+XX] += fix0;
 671         f[i_coord_offset+DIM*0+YY] += fiy0;
 672         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 673         tx                         += fix0;
 674         ty                         += fiy0;
 675         tz                         += fiz0;
 676         f[i_coord_offset+DIM*1+XX] += fix1;
 677         f[i_coord_offset+DIM*1+YY] += fiy1;
 678         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 679         tx                         += fix1;
 680         ty                         += fiy1;
 681         tz                         += fiz1;
 682         f[i_coord_offset+DIM*2+XX] += fix2;
 683         f[i_coord_offset+DIM*2+YY] += fiy2;
 684         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 685         tx                         += fix2;
 686         ty                         += fiy2;
 687         tz                         += fiz2;
 688         fshift[i_shift_offset+XX]  += tx;
 689         fshift[i_shift_offset+YY]  += ty;
 690         fshift[i_shift_offset+ZZ]  += tz;
 691
 692         ggid                        = gid[iidx];
 693         /* Update potential energies */
 694         kernel_data->energygrp_elec[ggid] += velecsum;
 695         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 696
 697         /* Increment number of inner iterations */
 698         inneriter                  += j_index_end - j_index_start;
 699
 700         /* Outer loop uses 32 flops */
 701     }
 702
 703     /* Increment number of outer iterations */
 704     outeriter        += nri;
 705
 706     /* Update outer/inner flops */
 707
 708     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*401);
 709 }
 710 /*
 711  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_c
 712  * Electrostatics interaction: Ewald
 713  * VdW interaction:            LJEwald
 714  * Geometry:                   Water3-Water3
 715  * Calculate force/pot:        Force
 716  */
 717 void
 718 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_c
 719                     (t_nblist                    * gmx_restrict       nlist,
 720                      rvec                        * gmx_restrict          xx,
 721                      rvec                        * gmx_restrict          ff,
 722                      t_forcerec                  * gmx_restrict          fr,
 723                      t_mdatoms                   * gmx_restrict     mdatoms,
 724                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 725                      t_nrnb                      * gmx_restrict        nrnb)
 726 {
 727     int              i_shift_offset,i_coord_offset,j_coord_offset;
 728     int              j_index_start,j_index_end;
 729     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 730     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 731     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 732     real             *shiftvec,*fshift,*x,*f;
 733     int              vdwioffset0;
 734     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 735     int              vdwioffset1;
 736     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 737     int              vdwioffset2;
 738     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 739     int              vdwjidx0;
 740     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 741     int              vdwjidx1;
 742     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 743     int              vdwjidx2;
 744     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 745     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 746     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 747     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 748     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 749     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 750     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 751     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 752     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 753     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 754     real             velec,felec,velecsum,facel,crf,krf,krf2;
 755     real             *charge;
 756     int              nvdwtype;
 757     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 758     int              *vdwtype;
 759     real             *vdwparam;
 760     real             c6grid_00;
 761     real             c6grid_01;
 762     real             c6grid_02;
 763     real             c6grid_10;
 764     real             c6grid_11;
 765     real             c6grid_12;
 766     real             c6grid_20;
 767     real             c6grid_21;
 768     real             c6grid_22;
 769     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 770     real             *vdwgridparam;
 771     int              ewitab;
 772     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 773     real             *ewtab;
 774
 775     x                = xx[0];
 776     f                = ff[0];
 777
 778     nri              = nlist->nri;
 779     iinr             = nlist->iinr;
 780     jindex           = nlist->jindex;
 781     jjnr             = nlist->jjnr;
 782     shiftidx         = nlist->shift;
 783     gid              = nlist->gid;
 784     shiftvec         = fr->shift_vec[0];
 785     fshift           = fr->fshift[0];
 786     facel            = fr->epsfac;
 787     charge           = mdatoms->chargeA;
 788     nvdwtype         = fr->ntype;
 789     vdwparam         = fr->nbfp;
 790     vdwtype          = mdatoms->typeA;
 791     vdwgridparam     = fr->ljpme_c6grid;
 792     ewclj            = fr->ewaldcoeff_lj;
 793     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 794     ewclj2           = ewclj*ewclj;
 795     ewclj6           = ewclj2*ewclj2*ewclj2;
 796
 797     sh_ewald         = fr->ic->sh_ewald;
 798     ewtab            = fr->ic->tabq_coul_F;
 799     ewtabscale       = fr->ic->tabq_scale;
 800     ewtabhalfspace   = 0.5/ewtabscale;
 801
 802     /* Setup water-specific parameters */
 803     inr              = nlist->iinr[0];
 804     iq0              = facel*charge[inr+0];
 805     iq1              = facel*charge[inr+1];
 806     iq2              = facel*charge[inr+2];
 807     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 808
 809     jq0              = charge[inr+0];
 810     jq1              = charge[inr+1];
 811     jq2              = charge[inr+2];
 812     vdwjidx0         = 2*vdwtype[inr+0];
 813     qq00             = iq0*jq0;
 814     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 815     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 816     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 817     qq01             = iq0*jq1;
 818     qq02             = iq0*jq2;
 819     qq10             = iq1*jq0;
 820     qq11             = iq1*jq1;
 821     qq12             = iq1*jq2;
 822     qq20             = iq2*jq0;
 823     qq21             = iq2*jq1;
 824     qq22             = iq2*jq2;
 825
 826     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 827     rcutoff          = fr->rcoulomb;
 828     rcutoff2         = rcutoff*rcutoff;
 829
 830     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 831     rvdw             = fr->rvdw;
 832
 833     outeriter        = 0;
 834     inneriter        = 0;
 835
 836     /* Start outer loop over neighborlists */
 837     for(iidx=0; iidx<nri; iidx++)
 838     {
 839         /* Load shift vector for this list */
 840         i_shift_offset   = DIM*shiftidx[iidx];
 841         shX              = shiftvec[i_shift_offset+XX];
 842         shY              = shiftvec[i_shift_offset+YY];
 843         shZ              = shiftvec[i_shift_offset+ZZ];
 844
 845         /* Load limits for loop over neighbors */
 846         j_index_start    = jindex[iidx];
 847         j_index_end      = jindex[iidx+1];
 848
 849         /* Get outer coordinate index */
 850         inr              = iinr[iidx];
 851         i_coord_offset   = DIM*inr;
 852
 853         /* Load i particle coords and add shift vector */
 854         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 855         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 856         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 857         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 858         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 859         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 860         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 861         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 862         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 863
 864         fix0             = 0.0;
 865         fiy0             = 0.0;
 866         fiz0             = 0.0;
 867         fix1             = 0.0;
 868         fiy1             = 0.0;
 869         fiz1             = 0.0;
 870         fix2             = 0.0;
 871         fiy2             = 0.0;
 872         fiz2             = 0.0;
 873
 874         /* Start inner kernel loop */
 875         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 876         {
 877             /* Get j neighbor index, and coordinate index */
 878             jnr              = jjnr[jidx];
 879             j_coord_offset   = DIM*jnr;
 880
 881             /* load j atom coordinates */
 882             jx0              = x[j_coord_offset+DIM*0+XX];
 883             jy0              = x[j_coord_offset+DIM*0+YY];
 884             jz0              = x[j_coord_offset+DIM*0+ZZ];
 885             jx1              = x[j_coord_offset+DIM*1+XX];
 886             jy1              = x[j_coord_offset+DIM*1+YY];
 887             jz1              = x[j_coord_offset+DIM*1+ZZ];
 888             jx2              = x[j_coord_offset+DIM*2+XX];
 889             jy2              = x[j_coord_offset+DIM*2+YY];
 890             jz2              = x[j_coord_offset+DIM*2+ZZ];
 891
 892             /* Calculate displacement vector */
 893             dx00             = ix0 - jx0;
 894             dy00             = iy0 - jy0;
 895             dz00             = iz0 - jz0;
 896             dx01             = ix0 - jx1;
 897             dy01             = iy0 - jy1;
 898             dz01             = iz0 - jz1;
 899             dx02             = ix0 - jx2;
 900             dy02             = iy0 - jy2;
 901             dz02             = iz0 - jz2;
 902             dx10             = ix1 - jx0;
 903             dy10             = iy1 - jy0;
 904             dz10             = iz1 - jz0;
 905             dx11             = ix1 - jx1;
 906             dy11             = iy1 - jy1;
 907             dz11             = iz1 - jz1;
 908             dx12             = ix1 - jx2;
 909             dy12             = iy1 - jy2;
 910             dz12             = iz1 - jz2;
 911             dx20             = ix2 - jx0;
 912             dy20             = iy2 - jy0;
 913             dz20             = iz2 - jz0;
 914             dx21             = ix2 - jx1;
 915             dy21             = iy2 - jy1;
 916             dz21             = iz2 - jz1;
 917             dx22             = ix2 - jx2;
 918             dy22             = iy2 - jy2;
 919             dz22             = iz2 - jz2;
 920
 921             /* Calculate squared distance and things based on it */
 922             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 923             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 924             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 925             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 926             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 927             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 928             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 929             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 930             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 931
 932             rinv00           = gmx_invsqrt(rsq00);
 933             rinv01           = gmx_invsqrt(rsq01);
 934             rinv02           = gmx_invsqrt(rsq02);
 935             rinv10           = gmx_invsqrt(rsq10);
 936             rinv11           = gmx_invsqrt(rsq11);
 937             rinv12           = gmx_invsqrt(rsq12);
 938             rinv20           = gmx_invsqrt(rsq20);
 939             rinv21           = gmx_invsqrt(rsq21);
 940             rinv22           = gmx_invsqrt(rsq22);
 941
 942             rinvsq00         = rinv00*rinv00;
 943             rinvsq01         = rinv01*rinv01;
 944             rinvsq02         = rinv02*rinv02;
 945             rinvsq10         = rinv10*rinv10;
 946             rinvsq11         = rinv11*rinv11;
 947             rinvsq12         = rinv12*rinv12;
 948             rinvsq20         = rinv20*rinv20;
 949             rinvsq21         = rinv21*rinv21;
 950             rinvsq22         = rinv22*rinv22;
 951
 952             /**************************
 953              * CALCULATE INTERACTIONS *
 954              **************************/
 955
 956             if (rsq00<rcutoff2)
 957             {
 958
 959             r00              = rsq00*rinv00;
 960
 961             /* EWALD ELECTROSTATICS */
 962
 963             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 964             ewrt             = r00*ewtabscale;
 965             ewitab           = ewrt;
 966             eweps            = ewrt-ewitab;
 967             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 968             felec            = qq00*rinv00*(rinvsq00-felec);
 969
 970             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 971             ewcljrsq         = ewclj2*rsq00;
 972             exponent         = exp(-ewcljrsq);
 973             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 974             fvdw             = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 975
 976             fscal            = felec+fvdw;
 977
 978             /* Calculate temporary vectorial force */
 979             tx               = fscal*dx00;
 980             ty               = fscal*dy00;
 981             tz               = fscal*dz00;
 982
 983             /* Update vectorial force */
 984             fix0            += tx;
 985             fiy0            += ty;
 986             fiz0            += tz;
 987             f[j_coord_offset+DIM*0+XX] -= tx;
 988             f[j_coord_offset+DIM*0+YY] -= ty;
 989             f[j_coord_offset+DIM*0+ZZ] -= tz;
 990
 991             }
 992
 993             /**************************
 994              * CALCULATE INTERACTIONS *
 995              **************************/
 996
 997             if (rsq01<rcutoff2)
 998             {
 999
1000             r01              = rsq01*rinv01;
1001
1002             /* EWALD ELECTROSTATICS */
1003
1004             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1005             ewrt             = r01*ewtabscale;
1006             ewitab           = ewrt;
1007             eweps            = ewrt-ewitab;
1008             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1009             felec            = qq01*rinv01*(rinvsq01-felec);
1010
1011             fscal            = felec;
1012
1013             /* Calculate temporary vectorial force */
1014             tx               = fscal*dx01;
1015             ty               = fscal*dy01;
1016             tz               = fscal*dz01;
1017
1018             /* Update vectorial force */
1019             fix0            += tx;
1020             fiy0            += ty;
1021             fiz0            += tz;
1022             f[j_coord_offset+DIM*1+XX] -= tx;
1023             f[j_coord_offset+DIM*1+YY] -= ty;
1024             f[j_coord_offset+DIM*1+ZZ] -= tz;
1025
1026             }
1027
1028             /**************************
1029              * CALCULATE INTERACTIONS *
1030              **************************/
1031
1032             if (rsq02<rcutoff2)
1033             {
1034
1035             r02              = rsq02*rinv02;
1036
1037             /* EWALD ELECTROSTATICS */
1038
1039             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1040             ewrt             = r02*ewtabscale;
1041             ewitab           = ewrt;
1042             eweps            = ewrt-ewitab;
1043             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1044             felec            = qq02*rinv02*(rinvsq02-felec);
1045
1046             fscal            = felec;
1047
1048             /* Calculate temporary vectorial force */
1049             tx               = fscal*dx02;
1050             ty               = fscal*dy02;
1051             tz               = fscal*dz02;
1052
1053             /* Update vectorial force */
1054             fix0            += tx;
1055             fiy0            += ty;
1056             fiz0            += tz;
1057             f[j_coord_offset+DIM*2+XX] -= tx;
1058             f[j_coord_offset+DIM*2+YY] -= ty;
1059             f[j_coord_offset+DIM*2+ZZ] -= tz;
1060
1061             }
1062
1063             /**************************
1064              * CALCULATE INTERACTIONS *
1065              **************************/
1066
1067             if (rsq10<rcutoff2)
1068             {
1069
1070             r10              = rsq10*rinv10;
1071
1072             /* EWALD ELECTROSTATICS */
1073
1074             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1075             ewrt             = r10*ewtabscale;
1076             ewitab           = ewrt;
1077             eweps            = ewrt-ewitab;
1078             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1079             felec            = qq10*rinv10*(rinvsq10-felec);
1080
1081             fscal            = felec;
1082
1083             /* Calculate temporary vectorial force */
1084             tx               = fscal*dx10;
1085             ty               = fscal*dy10;
1086             tz               = fscal*dz10;
1087
1088             /* Update vectorial force */
1089             fix1            += tx;
1090             fiy1            += ty;
1091             fiz1            += tz;
1092             f[j_coord_offset+DIM*0+XX] -= tx;
1093             f[j_coord_offset+DIM*0+YY] -= ty;
1094             f[j_coord_offset+DIM*0+ZZ] -= tz;
1095
1096             }
1097
1098             /**************************
1099              * CALCULATE INTERACTIONS *
1100              **************************/
1101
1102             if (rsq11<rcutoff2)
1103             {
1104
1105             r11              = rsq11*rinv11;
1106
1107             /* EWALD ELECTROSTATICS */
1108
1109             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1110             ewrt             = r11*ewtabscale;
1111             ewitab           = ewrt;
1112             eweps            = ewrt-ewitab;
1113             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1114             felec            = qq11*rinv11*(rinvsq11-felec);
1115
1116             fscal            = felec;
1117
1118             /* Calculate temporary vectorial force */
1119             tx               = fscal*dx11;
1120             ty               = fscal*dy11;
1121             tz               = fscal*dz11;
1122
1123             /* Update vectorial force */
1124             fix1            += tx;
1125             fiy1            += ty;
1126             fiz1            += tz;
1127             f[j_coord_offset+DIM*1+XX] -= tx;
1128             f[j_coord_offset+DIM*1+YY] -= ty;
1129             f[j_coord_offset+DIM*1+ZZ] -= tz;
1130
1131             }
1132
1133             /**************************
1134              * CALCULATE INTERACTIONS *
1135              **************************/
1136
1137             if (rsq12<rcutoff2)
1138             {
1139
1140             r12              = rsq12*rinv12;
1141
1142             /* EWALD ELECTROSTATICS */
1143
1144             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1145             ewrt             = r12*ewtabscale;
1146             ewitab           = ewrt;
1147             eweps            = ewrt-ewitab;
1148             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1149             felec            = qq12*rinv12*(rinvsq12-felec);
1150
1151             fscal            = felec;
1152
1153             /* Calculate temporary vectorial force */
1154             tx               = fscal*dx12;
1155             ty               = fscal*dy12;
1156             tz               = fscal*dz12;
1157
1158             /* Update vectorial force */
1159             fix1            += tx;
1160             fiy1            += ty;
1161             fiz1            += tz;
1162             f[j_coord_offset+DIM*2+XX] -= tx;
1163             f[j_coord_offset+DIM*2+YY] -= ty;
1164             f[j_coord_offset+DIM*2+ZZ] -= tz;
1165
1166             }
1167
1168             /**************************
1169              * CALCULATE INTERACTIONS *
1170              **************************/
1171
1172             if (rsq20<rcutoff2)
1173             {
1174
1175             r20              = rsq20*rinv20;
1176
1177             /* EWALD ELECTROSTATICS */
1178
1179             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1180             ewrt             = r20*ewtabscale;
1181             ewitab           = ewrt;
1182             eweps            = ewrt-ewitab;
1183             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1184             felec            = qq20*rinv20*(rinvsq20-felec);
1185
1186             fscal            = felec;
1187
1188             /* Calculate temporary vectorial force */
1189             tx               = fscal*dx20;
1190             ty               = fscal*dy20;
1191             tz               = fscal*dz20;
1192
1193             /* Update vectorial force */
1194             fix2            += tx;
1195             fiy2            += ty;
1196             fiz2            += tz;
1197             f[j_coord_offset+DIM*0+XX] -= tx;
1198             f[j_coord_offset+DIM*0+YY] -= ty;
1199             f[j_coord_offset+DIM*0+ZZ] -= tz;
1200
1201             }
1202
1203             /**************************
1204              * CALCULATE INTERACTIONS *
1205              **************************/
1206
1207             if (rsq21<rcutoff2)
1208             {
1209
1210             r21              = rsq21*rinv21;
1211
1212             /* EWALD ELECTROSTATICS */
1213
1214             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1215             ewrt             = r21*ewtabscale;
1216             ewitab           = ewrt;
1217             eweps            = ewrt-ewitab;
1218             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1219             felec            = qq21*rinv21*(rinvsq21-felec);
1220
1221             fscal            = felec;
1222
1223             /* Calculate temporary vectorial force */
1224             tx               = fscal*dx21;
1225             ty               = fscal*dy21;
1226             tz               = fscal*dz21;
1227
1228             /* Update vectorial force */
1229             fix2            += tx;
1230             fiy2            += ty;
1231             fiz2            += tz;
1232             f[j_coord_offset+DIM*1+XX] -= tx;
1233             f[j_coord_offset+DIM*1+YY] -= ty;
1234             f[j_coord_offset+DIM*1+ZZ] -= tz;
1235
1236             }
1237
1238             /**************************
1239              * CALCULATE INTERACTIONS *
1240              **************************/
1241
1242             if (rsq22<rcutoff2)
1243             {
1244
1245             r22              = rsq22*rinv22;
1246
1247             /* EWALD ELECTROSTATICS */
1248
1249             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1250             ewrt             = r22*ewtabscale;
1251             ewitab           = ewrt;
1252             eweps            = ewrt-ewitab;
1253             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1254             felec            = qq22*rinv22*(rinvsq22-felec);
1255
1256             fscal            = felec;
1257
1258             /* Calculate temporary vectorial force */
1259             tx               = fscal*dx22;
1260             ty               = fscal*dy22;
1261             tz               = fscal*dz22;
1262
1263             /* Update vectorial force */
1264             fix2            += tx;
1265             fiy2            += ty;
1266             fiz2            += tz;
1267             f[j_coord_offset+DIM*2+XX] -= tx;
1268             f[j_coord_offset+DIM*2+YY] -= ty;
1269             f[j_coord_offset+DIM*2+ZZ] -= tz;
1270
1271             }
1272
1273             /* Inner loop uses 318 flops */
1274         }
1275         /* End of innermost loop */
1276
1277         tx = ty = tz = 0;
1278         f[i_coord_offset+DIM*0+XX] += fix0;
1279         f[i_coord_offset+DIM*0+YY] += fiy0;
1280         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1281         tx                         += fix0;
1282         ty                         += fiy0;
1283         tz                         += fiz0;
1284         f[i_coord_offset+DIM*1+XX] += fix1;
1285         f[i_coord_offset+DIM*1+YY] += fiy1;
1286         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1287         tx                         += fix1;
1288         ty                         += fiy1;
1289         tz                         += fiz1;
1290         f[i_coord_offset+DIM*2+XX] += fix2;
1291         f[i_coord_offset+DIM*2+YY] += fiy2;
1292         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1293         tx                         += fix2;
1294         ty                         += fiy2;
1295         tz                         += fiz2;
1296         fshift[i_shift_offset+XX]  += tx;
1297         fshift[i_shift_offset+YY]  += ty;
1298         fshift[i_shift_offset+ZZ]  += tz;
1299
1300         /* Increment number of inner iterations */
1301         inneriter                  += j_index_end - j_index_start;
1302
1303         /* Outer loop uses 30 flops */
1304     }
1305
1306     /* Increment number of outer iterations */
1307     outeriter        += nri;
1308
1309     /* Update outer/inner flops */
1310
1311     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*318);
1312 }