src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJSh_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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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJSh_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     int              ewitab;
 100     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 101     real             *ewtab;
 102
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = fr->epsfac;
 115     charge           = mdatoms->chargeA;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     sh_ewald         = fr->ic->sh_ewald;
 121     ewtab            = fr->ic->tabq_coul_FDV0;
 122     ewtabscale       = fr->ic->tabq_scale;
 123     ewtabhalfspace   = 0.5/ewtabscale;
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq0              = facel*charge[inr+0];
 128     iq1              = facel*charge[inr+1];
 129     iq2              = facel*charge[inr+2];
 130     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 131
 132     jq0              = charge[inr+0];
 133     jq1              = charge[inr+1];
 134     jq2              = charge[inr+2];
 135     vdwjidx0         = 2*vdwtype[inr+0];
 136     qq00             = iq0*jq0;
 137     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 138     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 139     qq01             = iq0*jq1;
 140     qq02             = iq0*jq2;
 141     qq10             = iq1*jq0;
 142     qq11             = iq1*jq1;
 143     qq12             = iq1*jq2;
 144     qq20             = iq2*jq0;
 145     qq21             = iq2*jq1;
 146     qq22             = iq2*jq2;
 147
 148     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 149     rcutoff          = fr->rcoulomb;
 150     rcutoff2         = rcutoff*rcutoff;
 151
 152     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 153     rvdw             = fr->rvdw;
 154
 155     outeriter        = 0;
 156     inneriter        = 0;
 157
 158     /* Start outer loop over neighborlists */
 159     for(iidx=0; iidx<nri; iidx++)
 160     {
 161         /* Load shift vector for this list */
 162         i_shift_offset   = DIM*shiftidx[iidx];
 163         shX              = shiftvec[i_shift_offset+XX];
 164         shY              = shiftvec[i_shift_offset+YY];
 165         shZ              = shiftvec[i_shift_offset+ZZ];
 166
 167         /* Load limits for loop over neighbors */
 168         j_index_start    = jindex[iidx];
 169         j_index_end      = jindex[iidx+1];
 170
 171         /* Get outer coordinate index */
 172         inr              = iinr[iidx];
 173         i_coord_offset   = DIM*inr;
 174
 175         /* Load i particle coords and add shift vector */
 176         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 177         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 178         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 179         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 180         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 181         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 182         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 183         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 184         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 185
 186         fix0             = 0.0;
 187         fiy0             = 0.0;
 188         fiz0             = 0.0;
 189         fix1             = 0.0;
 190         fiy1             = 0.0;
 191         fiz1             = 0.0;
 192         fix2             = 0.0;
 193         fiy2             = 0.0;
 194         fiz2             = 0.0;
 195
 196         /* Reset potential sums */
 197         velecsum         = 0.0;
 198         vvdwsum          = 0.0;
 199
 200         /* Start inner kernel loop */
 201         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 202         {
 203             /* Get j neighbor index, and coordinate index */
 204             jnr              = jjnr[jidx];
 205             j_coord_offset   = DIM*jnr;
 206
 207             /* load j atom coordinates */
 208             jx0              = x[j_coord_offset+DIM*0+XX];
 209             jy0              = x[j_coord_offset+DIM*0+YY];
 210             jz0              = x[j_coord_offset+DIM*0+ZZ];
 211             jx1              = x[j_coord_offset+DIM*1+XX];
 212             jy1              = x[j_coord_offset+DIM*1+YY];
 213             jz1              = x[j_coord_offset+DIM*1+ZZ];
 214             jx2              = x[j_coord_offset+DIM*2+XX];
 215             jy2              = x[j_coord_offset+DIM*2+YY];
 216             jz2              = x[j_coord_offset+DIM*2+ZZ];
 217
 218             /* Calculate displacement vector */
 219             dx00             = ix0 - jx0;
 220             dy00             = iy0 - jy0;
 221             dz00             = iz0 - jz0;
 222             dx01             = ix0 - jx1;
 223             dy01             = iy0 - jy1;
 224             dz01             = iz0 - jz1;
 225             dx02             = ix0 - jx2;
 226             dy02             = iy0 - jy2;
 227             dz02             = iz0 - jz2;
 228             dx10             = ix1 - jx0;
 229             dy10             = iy1 - jy0;
 230             dz10             = iz1 - jz0;
 231             dx11             = ix1 - jx1;
 232             dy11             = iy1 - jy1;
 233             dz11             = iz1 - jz1;
 234             dx12             = ix1 - jx2;
 235             dy12             = iy1 - jy2;
 236             dz12             = iz1 - jz2;
 237             dx20             = ix2 - jx0;
 238             dy20             = iy2 - jy0;
 239             dz20             = iz2 - jz0;
 240             dx21             = ix2 - jx1;
 241             dy21             = iy2 - jy1;
 242             dz21             = iz2 - jz1;
 243             dx22             = ix2 - jx2;
 244             dy22             = iy2 - jy2;
 245             dz22             = iz2 - jz2;
 246
 247             /* Calculate squared distance and things based on it */
 248             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 249             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 250             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 251             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 252             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 253             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 254             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 255             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 256             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 257
 258             rinv00           = gmx_invsqrt(rsq00);
 259             rinv01           = gmx_invsqrt(rsq01);
 260             rinv02           = gmx_invsqrt(rsq02);
 261             rinv10           = gmx_invsqrt(rsq10);
 262             rinv11           = gmx_invsqrt(rsq11);
 263             rinv12           = gmx_invsqrt(rsq12);
 264             rinv20           = gmx_invsqrt(rsq20);
 265             rinv21           = gmx_invsqrt(rsq21);
 266             rinv22           = gmx_invsqrt(rsq22);
 267
 268             rinvsq00         = rinv00*rinv00;
 269             rinvsq01         = rinv01*rinv01;
 270             rinvsq02         = rinv02*rinv02;
 271             rinvsq10         = rinv10*rinv10;
 272             rinvsq11         = rinv11*rinv11;
 273             rinvsq12         = rinv12*rinv12;
 274             rinvsq20         = rinv20*rinv20;
 275             rinvsq21         = rinv21*rinv21;
 276             rinvsq22         = rinv22*rinv22;
 277
 278             /**************************
 279              * CALCULATE INTERACTIONS *
 280              **************************/
 281
 282             if (rsq00<rcutoff2)
 283             {
 284
 285             r00              = rsq00*rinv00;
 286
 287             /* EWALD ELECTROSTATICS */
 288
 289             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 290             ewrt             = r00*ewtabscale;
 291             ewitab           = ewrt;
 292             eweps            = ewrt-ewitab;
 293             ewitab           = 4*ewitab;
 294             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 295             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 296             felec            = qq00*rinv00*(rinvsq00-felec);
 297
 298             /* LENNARD-JONES DISPERSION/REPULSION */
 299
 300             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 301             vvdw6            = c6_00*rinvsix;
 302             vvdw12           = c12_00*rinvsix*rinvsix;
 303             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 304             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 305
 306             /* Update potential sums from outer loop */
 307             velecsum        += velec;
 308             vvdwsum         += vvdw;
 309
 310             fscal            = felec+fvdw;
 311
 312             /* Calculate temporary vectorial force */
 313             tx               = fscal*dx00;
 314             ty               = fscal*dy00;
 315             tz               = fscal*dz00;
 316
 317             /* Update vectorial force */
 318             fix0            += tx;
 319             fiy0            += ty;
 320             fiz0            += tz;
 321             f[j_coord_offset+DIM*0+XX] -= tx;
 322             f[j_coord_offset+DIM*0+YY] -= ty;
 323             f[j_coord_offset+DIM*0+ZZ] -= tz;
 324
 325             }
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             if (rsq01<rcutoff2)
 332             {
 333
 334             r01              = rsq01*rinv01;
 335
 336             /* EWALD ELECTROSTATICS */
 337
 338             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 339             ewrt             = r01*ewtabscale;
 340             ewitab           = ewrt;
 341             eweps            = ewrt-ewitab;
 342             ewitab           = 4*ewitab;
 343             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 344             velec            = qq01*((rinv01-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 345             felec            = qq01*rinv01*(rinvsq01-felec);
 346
 347             /* Update potential sums from outer loop */
 348             velecsum        += velec;
 349
 350             fscal            = felec;
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = fscal*dx01;
 354             ty               = fscal*dy01;
 355             tz               = fscal*dz01;
 356
 357             /* Update vectorial force */
 358             fix0            += tx;
 359             fiy0            += ty;
 360             fiz0            += tz;
 361             f[j_coord_offset+DIM*1+XX] -= tx;
 362             f[j_coord_offset+DIM*1+YY] -= ty;
 363             f[j_coord_offset+DIM*1+ZZ] -= tz;
 364
 365             }
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             if (rsq02<rcutoff2)
 372             {
 373
 374             r02              = rsq02*rinv02;
 375
 376             /* EWALD ELECTROSTATICS */
 377
 378             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 379             ewrt             = r02*ewtabscale;
 380             ewitab           = ewrt;
 381             eweps            = ewrt-ewitab;
 382             ewitab           = 4*ewitab;
 383             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 384             velec            = qq02*((rinv02-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 385             felec            = qq02*rinv02*(rinvsq02-felec);
 386
 387             /* Update potential sums from outer loop */
 388             velecsum        += velec;
 389
 390             fscal            = felec;
 391
 392             /* Calculate temporary vectorial force */
 393             tx               = fscal*dx02;
 394             ty               = fscal*dy02;
 395             tz               = fscal*dz02;
 396
 397             /* Update vectorial force */
 398             fix0            += tx;
 399             fiy0            += ty;
 400             fiz0            += tz;
 401             f[j_coord_offset+DIM*2+XX] -= tx;
 402             f[j_coord_offset+DIM*2+YY] -= ty;
 403             f[j_coord_offset+DIM*2+ZZ] -= tz;
 404
 405             }
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             if (rsq10<rcutoff2)
 412             {
 413
 414             r10              = rsq10*rinv10;
 415
 416             /* EWALD ELECTROSTATICS */
 417
 418             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 419             ewrt             = r10*ewtabscale;
 420             ewitab           = ewrt;
 421             eweps            = ewrt-ewitab;
 422             ewitab           = 4*ewitab;
 423             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 424             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 425             felec            = qq10*rinv10*(rinvsq10-felec);
 426
 427             /* Update potential sums from outer loop */
 428             velecsum        += velec;
 429
 430             fscal            = felec;
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = fscal*dx10;
 434             ty               = fscal*dy10;
 435             tz               = fscal*dz10;
 436
 437             /* Update vectorial force */
 438             fix1            += tx;
 439             fiy1            += ty;
 440             fiz1            += tz;
 441             f[j_coord_offset+DIM*0+XX] -= tx;
 442             f[j_coord_offset+DIM*0+YY] -= ty;
 443             f[j_coord_offset+DIM*0+ZZ] -= tz;
 444
 445             }
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             if (rsq11<rcutoff2)
 452             {
 453
 454             r11              = rsq11*rinv11;
 455
 456             /* EWALD ELECTROSTATICS */
 457
 458             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 459             ewrt             = r11*ewtabscale;
 460             ewitab           = ewrt;
 461             eweps            = ewrt-ewitab;
 462             ewitab           = 4*ewitab;
 463             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 464             velec            = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 465             felec            = qq11*rinv11*(rinvsq11-felec);
 466
 467             /* Update potential sums from outer loop */
 468             velecsum        += velec;
 469
 470             fscal            = felec;
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = fscal*dx11;
 474             ty               = fscal*dy11;
 475             tz               = fscal*dz11;
 476
 477             /* Update vectorial force */
 478             fix1            += tx;
 479             fiy1            += ty;
 480             fiz1            += tz;
 481             f[j_coord_offset+DIM*1+XX] -= tx;
 482             f[j_coord_offset+DIM*1+YY] -= ty;
 483             f[j_coord_offset+DIM*1+ZZ] -= tz;
 484
 485             }
 486
 487             /**************************
 488              * CALCULATE INTERACTIONS *
 489              **************************/
 490
 491             if (rsq12<rcutoff2)
 492             {
 493
 494             r12              = rsq12*rinv12;
 495
 496             /* EWALD ELECTROSTATICS */
 497
 498             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 499             ewrt             = r12*ewtabscale;
 500             ewitab           = ewrt;
 501             eweps            = ewrt-ewitab;
 502             ewitab           = 4*ewitab;
 503             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 504             velec            = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 505             felec            = qq12*rinv12*(rinvsq12-felec);
 506
 507             /* Update potential sums from outer loop */
 508             velecsum        += velec;
 509
 510             fscal            = felec;
 511
 512             /* Calculate temporary vectorial force */
 513             tx               = fscal*dx12;
 514             ty               = fscal*dy12;
 515             tz               = fscal*dz12;
 516
 517             /* Update vectorial force */
 518             fix1            += tx;
 519             fiy1            += ty;
 520             fiz1            += tz;
 521             f[j_coord_offset+DIM*2+XX] -= tx;
 522             f[j_coord_offset+DIM*2+YY] -= ty;
 523             f[j_coord_offset+DIM*2+ZZ] -= tz;
 524
 525             }
 526
 527             /**************************
 528              * CALCULATE INTERACTIONS *
 529              **************************/
 530
 531             if (rsq20<rcutoff2)
 532             {
 533
 534             r20              = rsq20*rinv20;
 535
 536             /* EWALD ELECTROSTATICS */
 537
 538             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 539             ewrt             = r20*ewtabscale;
 540             ewitab           = ewrt;
 541             eweps            = ewrt-ewitab;
 542             ewitab           = 4*ewitab;
 543             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 544             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 545             felec            = qq20*rinv20*(rinvsq20-felec);
 546
 547             /* Update potential sums from outer loop */
 548             velecsum        += velec;
 549
 550             fscal            = felec;
 551
 552             /* Calculate temporary vectorial force */
 553             tx               = fscal*dx20;
 554             ty               = fscal*dy20;
 555             tz               = fscal*dz20;
 556
 557             /* Update vectorial force */
 558             fix2            += tx;
 559             fiy2            += ty;
 560             fiz2            += tz;
 561             f[j_coord_offset+DIM*0+XX] -= tx;
 562             f[j_coord_offset+DIM*0+YY] -= ty;
 563             f[j_coord_offset+DIM*0+ZZ] -= tz;
 564
 565             }
 566
 567             /**************************
 568              * CALCULATE INTERACTIONS *
 569              **************************/
 570
 571             if (rsq21<rcutoff2)
 572             {
 573
 574             r21              = rsq21*rinv21;
 575
 576             /* EWALD ELECTROSTATICS */
 577
 578             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 579             ewrt             = r21*ewtabscale;
 580             ewitab           = ewrt;
 581             eweps            = ewrt-ewitab;
 582             ewitab           = 4*ewitab;
 583             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 584             velec            = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 585             felec            = qq21*rinv21*(rinvsq21-felec);
 586
 587             /* Update potential sums from outer loop */
 588             velecsum        += velec;
 589
 590             fscal            = felec;
 591
 592             /* Calculate temporary vectorial force */
 593             tx               = fscal*dx21;
 594             ty               = fscal*dy21;
 595             tz               = fscal*dz21;
 596
 597             /* Update vectorial force */
 598             fix2            += tx;
 599             fiy2            += ty;
 600             fiz2            += tz;
 601             f[j_coord_offset+DIM*1+XX] -= tx;
 602             f[j_coord_offset+DIM*1+YY] -= ty;
 603             f[j_coord_offset+DIM*1+ZZ] -= tz;
 604
 605             }
 606
 607             /**************************
 608              * CALCULATE INTERACTIONS *
 609              **************************/
 610
 611             if (rsq22<rcutoff2)
 612             {
 613
 614             r22              = rsq22*rinv22;
 615
 616             /* EWALD ELECTROSTATICS */
 617
 618             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 619             ewrt             = r22*ewtabscale;
 620             ewitab           = ewrt;
 621             eweps            = ewrt-ewitab;
 622             ewitab           = 4*ewitab;
 623             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 624             velec            = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 625             felec            = qq22*rinv22*(rinvsq22-felec);
 626
 627             /* Update potential sums from outer loop */
 628             velecsum        += velec;
 629
 630             fscal            = felec;
 631
 632             /* Calculate temporary vectorial force */
 633             tx               = fscal*dx22;
 634             ty               = fscal*dy22;
 635             tz               = fscal*dz22;
 636
 637             /* Update vectorial force */
 638             fix2            += tx;
 639             fiy2            += ty;
 640             fiz2            += tz;
 641             f[j_coord_offset+DIM*2+XX] -= tx;
 642             f[j_coord_offset+DIM*2+YY] -= ty;
 643             f[j_coord_offset+DIM*2+ZZ] -= tz;
 644
 645             }
 646
 647             /* Inner loop uses 386 flops */
 648         }
 649         /* End of innermost loop */
 650
 651         tx = ty = tz = 0;
 652         f[i_coord_offset+DIM*0+XX] += fix0;
 653         f[i_coord_offset+DIM*0+YY] += fiy0;
 654         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 655         tx                         += fix0;
 656         ty                         += fiy0;
 657         tz                         += fiz0;
 658         f[i_coord_offset+DIM*1+XX] += fix1;
 659         f[i_coord_offset+DIM*1+YY] += fiy1;
 660         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 661         tx                         += fix1;
 662         ty                         += fiy1;
 663         tz                         += fiz1;
 664         f[i_coord_offset+DIM*2+XX] += fix2;
 665         f[i_coord_offset+DIM*2+YY] += fiy2;
 666         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 667         tx                         += fix2;
 668         ty                         += fiy2;
 669         tz                         += fiz2;
 670         fshift[i_shift_offset+XX]  += tx;
 671         fshift[i_shift_offset+YY]  += ty;
 672         fshift[i_shift_offset+ZZ]  += tz;
 673
 674         ggid                        = gid[iidx];
 675         /* Update potential energies */
 676         kernel_data->energygrp_elec[ggid] += velecsum;
 677         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 678
 679         /* Increment number of inner iterations */
 680         inneriter                  += j_index_end - j_index_start;
 681
 682         /* Outer loop uses 32 flops */
 683     }
 684
 685     /* Increment number of outer iterations */
 686     outeriter        += nri;
 687
 688     /* Update outer/inner flops */
 689
 690     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*386);
 691 }
 692 /*
 693  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_c
 694  * Electrostatics interaction: Ewald
 695  * VdW interaction:            LennardJones
 696  * Geometry:                   Water3-Water3
 697  * Calculate force/pot:        Force
 698  */
 699 void
 700 nb_kernel_ElecEwSh_VdwLJSh_GeomW3W3_F_c
 701                     (t_nblist                    * gmx_restrict       nlist,
 702                      rvec                        * gmx_restrict          xx,
 703                      rvec                        * gmx_restrict          ff,
 704                      t_forcerec                  * gmx_restrict          fr,
 705                      t_mdatoms                   * gmx_restrict     mdatoms,
 706                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 707                      t_nrnb                      * gmx_restrict        nrnb)
 708 {
 709     int              i_shift_offset,i_coord_offset,j_coord_offset;
 710     int              j_index_start,j_index_end;
 711     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 712     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 713     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 714     real             *shiftvec,*fshift,*x,*f;
 715     int              vdwioffset0;
 716     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 717     int              vdwioffset1;
 718     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 719     int              vdwioffset2;
 720     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 721     int              vdwjidx0;
 722     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 723     int              vdwjidx1;
 724     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 725     int              vdwjidx2;
 726     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 727     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 728     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 729     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 730     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 731     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 732     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 733     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 734     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 735     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 736     real             velec,felec,velecsum,facel,crf,krf,krf2;
 737     real             *charge;
 738     int              nvdwtype;
 739     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 740     int              *vdwtype;
 741     real             *vdwparam;
 742     int              ewitab;
 743     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 744     real             *ewtab;
 745
 746     x                = xx[0];
 747     f                = ff[0];
 748
 749     nri              = nlist->nri;
 750     iinr             = nlist->iinr;
 751     jindex           = nlist->jindex;
 752     jjnr             = nlist->jjnr;
 753     shiftidx         = nlist->shift;
 754     gid              = nlist->gid;
 755     shiftvec         = fr->shift_vec[0];
 756     fshift           = fr->fshift[0];
 757     facel            = fr->epsfac;
 758     charge           = mdatoms->chargeA;
 759     nvdwtype         = fr->ntype;
 760     vdwparam         = fr->nbfp;
 761     vdwtype          = mdatoms->typeA;
 762
 763     sh_ewald         = fr->ic->sh_ewald;
 764     ewtab            = fr->ic->tabq_coul_F;
 765     ewtabscale       = fr->ic->tabq_scale;
 766     ewtabhalfspace   = 0.5/ewtabscale;
 767
 768     /* Setup water-specific parameters */
 769     inr              = nlist->iinr[0];
 770     iq0              = facel*charge[inr+0];
 771     iq1              = facel*charge[inr+1];
 772     iq2              = facel*charge[inr+2];
 773     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 774
 775     jq0              = charge[inr+0];
 776     jq1              = charge[inr+1];
 777     jq2              = charge[inr+2];
 778     vdwjidx0         = 2*vdwtype[inr+0];
 779     qq00             = iq0*jq0;
 780     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 781     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 782     qq01             = iq0*jq1;
 783     qq02             = iq0*jq2;
 784     qq10             = iq1*jq0;
 785     qq11             = iq1*jq1;
 786     qq12             = iq1*jq2;
 787     qq20             = iq2*jq0;
 788     qq21             = iq2*jq1;
 789     qq22             = iq2*jq2;
 790
 791     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 792     rcutoff          = fr->rcoulomb;
 793     rcutoff2         = rcutoff*rcutoff;
 794
 795     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 796     rvdw             = fr->rvdw;
 797
 798     outeriter        = 0;
 799     inneriter        = 0;
 800
 801     /* Start outer loop over neighborlists */
 802     for(iidx=0; iidx<nri; iidx++)
 803     {
 804         /* Load shift vector for this list */
 805         i_shift_offset   = DIM*shiftidx[iidx];
 806         shX              = shiftvec[i_shift_offset+XX];
 807         shY              = shiftvec[i_shift_offset+YY];
 808         shZ              = shiftvec[i_shift_offset+ZZ];
 809
 810         /* Load limits for loop over neighbors */
 811         j_index_start    = jindex[iidx];
 812         j_index_end      = jindex[iidx+1];
 813
 814         /* Get outer coordinate index */
 815         inr              = iinr[iidx];
 816         i_coord_offset   = DIM*inr;
 817
 818         /* Load i particle coords and add shift vector */
 819         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 820         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 821         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 822         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 823         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 824         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 825         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 826         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 827         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 828
 829         fix0             = 0.0;
 830         fiy0             = 0.0;
 831         fiz0             = 0.0;
 832         fix1             = 0.0;
 833         fiy1             = 0.0;
 834         fiz1             = 0.0;
 835         fix2             = 0.0;
 836         fiy2             = 0.0;
 837         fiz2             = 0.0;
 838
 839         /* Start inner kernel loop */
 840         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 841         {
 842             /* Get j neighbor index, and coordinate index */
 843             jnr              = jjnr[jidx];
 844             j_coord_offset   = DIM*jnr;
 845
 846             /* load j atom coordinates */
 847             jx0              = x[j_coord_offset+DIM*0+XX];
 848             jy0              = x[j_coord_offset+DIM*0+YY];
 849             jz0              = x[j_coord_offset+DIM*0+ZZ];
 850             jx1              = x[j_coord_offset+DIM*1+XX];
 851             jy1              = x[j_coord_offset+DIM*1+YY];
 852             jz1              = x[j_coord_offset+DIM*1+ZZ];
 853             jx2              = x[j_coord_offset+DIM*2+XX];
 854             jy2              = x[j_coord_offset+DIM*2+YY];
 855             jz2              = x[j_coord_offset+DIM*2+ZZ];
 856
 857             /* Calculate displacement vector */
 858             dx00             = ix0 - jx0;
 859             dy00             = iy0 - jy0;
 860             dz00             = iz0 - jz0;
 861             dx01             = ix0 - jx1;
 862             dy01             = iy0 - jy1;
 863             dz01             = iz0 - jz1;
 864             dx02             = ix0 - jx2;
 865             dy02             = iy0 - jy2;
 866             dz02             = iz0 - jz2;
 867             dx10             = ix1 - jx0;
 868             dy10             = iy1 - jy0;
 869             dz10             = iz1 - jz0;
 870             dx11             = ix1 - jx1;
 871             dy11             = iy1 - jy1;
 872             dz11             = iz1 - jz1;
 873             dx12             = ix1 - jx2;
 874             dy12             = iy1 - jy2;
 875             dz12             = iz1 - jz2;
 876             dx20             = ix2 - jx0;
 877             dy20             = iy2 - jy0;
 878             dz20             = iz2 - jz0;
 879             dx21             = ix2 - jx1;
 880             dy21             = iy2 - jy1;
 881             dz21             = iz2 - jz1;
 882             dx22             = ix2 - jx2;
 883             dy22             = iy2 - jy2;
 884             dz22             = iz2 - jz2;
 885
 886             /* Calculate squared distance and things based on it */
 887             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 888             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 889             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 890             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 891             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 892             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 893             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 894             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 895             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 896
 897             rinv00           = gmx_invsqrt(rsq00);
 898             rinv01           = gmx_invsqrt(rsq01);
 899             rinv02           = gmx_invsqrt(rsq02);
 900             rinv10           = gmx_invsqrt(rsq10);
 901             rinv11           = gmx_invsqrt(rsq11);
 902             rinv12           = gmx_invsqrt(rsq12);
 903             rinv20           = gmx_invsqrt(rsq20);
 904             rinv21           = gmx_invsqrt(rsq21);
 905             rinv22           = gmx_invsqrt(rsq22);
 906
 907             rinvsq00         = rinv00*rinv00;
 908             rinvsq01         = rinv01*rinv01;
 909             rinvsq02         = rinv02*rinv02;
 910             rinvsq10         = rinv10*rinv10;
 911             rinvsq11         = rinv11*rinv11;
 912             rinvsq12         = rinv12*rinv12;
 913             rinvsq20         = rinv20*rinv20;
 914             rinvsq21         = rinv21*rinv21;
 915             rinvsq22         = rinv22*rinv22;
 916
 917             /**************************
 918              * CALCULATE INTERACTIONS *
 919              **************************/
 920
 921             if (rsq00<rcutoff2)
 922             {
 923
 924             r00              = rsq00*rinv00;
 925
 926             /* EWALD ELECTROSTATICS */
 927
 928             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 929             ewrt             = r00*ewtabscale;
 930             ewitab           = ewrt;
 931             eweps            = ewrt-ewitab;
 932             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 933             felec            = qq00*rinv00*(rinvsq00-felec);
 934
 935             /* LENNARD-JONES DISPERSION/REPULSION */
 936
 937             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 938             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 939
 940             fscal            = felec+fvdw;
 941
 942             /* Calculate temporary vectorial force */
 943             tx               = fscal*dx00;
 944             ty               = fscal*dy00;
 945             tz               = fscal*dz00;
 946
 947             /* Update vectorial force */
 948             fix0            += tx;
 949             fiy0            += ty;
 950             fiz0            += tz;
 951             f[j_coord_offset+DIM*0+XX] -= tx;
 952             f[j_coord_offset+DIM*0+YY] -= ty;
 953             f[j_coord_offset+DIM*0+ZZ] -= tz;
 954
 955             }
 956
 957             /**************************
 958              * CALCULATE INTERACTIONS *
 959              **************************/
 960
 961             if (rsq01<rcutoff2)
 962             {
 963
 964             r01              = rsq01*rinv01;
 965
 966             /* EWALD ELECTROSTATICS */
 967
 968             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 969             ewrt             = r01*ewtabscale;
 970             ewitab           = ewrt;
 971             eweps            = ewrt-ewitab;
 972             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 973             felec            = qq01*rinv01*(rinvsq01-felec);
 974
 975             fscal            = felec;
 976
 977             /* Calculate temporary vectorial force */
 978             tx               = fscal*dx01;
 979             ty               = fscal*dy01;
 980             tz               = fscal*dz01;
 981
 982             /* Update vectorial force */
 983             fix0            += tx;
 984             fiy0            += ty;
 985             fiz0            += tz;
 986             f[j_coord_offset+DIM*1+XX] -= tx;
 987             f[j_coord_offset+DIM*1+YY] -= ty;
 988             f[j_coord_offset+DIM*1+ZZ] -= tz;
 989
 990             }
 991
 992             /**************************
 993              * CALCULATE INTERACTIONS *
 994              **************************/
 995
 996             if (rsq02<rcutoff2)
 997             {
 998
 999             r02              = rsq02*rinv02;
1000
1001             /* EWALD ELECTROSTATICS */
1002
1003             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1004             ewrt             = r02*ewtabscale;
1005             ewitab           = ewrt;
1006             eweps            = ewrt-ewitab;
1007             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1008             felec            = qq02*rinv02*(rinvsq02-felec);
1009
1010             fscal            = felec;
1011
1012             /* Calculate temporary vectorial force */
1013             tx               = fscal*dx02;
1014             ty               = fscal*dy02;
1015             tz               = fscal*dz02;
1016
1017             /* Update vectorial force */
1018             fix0            += tx;
1019             fiy0            += ty;
1020             fiz0            += tz;
1021             f[j_coord_offset+DIM*2+XX] -= tx;
1022             f[j_coord_offset+DIM*2+YY] -= ty;
1023             f[j_coord_offset+DIM*2+ZZ] -= tz;
1024
1025             }
1026
1027             /**************************
1028              * CALCULATE INTERACTIONS *
1029              **************************/
1030
1031             if (rsq10<rcutoff2)
1032             {
1033
1034             r10              = rsq10*rinv10;
1035
1036             /* EWALD ELECTROSTATICS */
1037
1038             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1039             ewrt             = r10*ewtabscale;
1040             ewitab           = ewrt;
1041             eweps            = ewrt-ewitab;
1042             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1043             felec            = qq10*rinv10*(rinvsq10-felec);
1044
1045             fscal            = felec;
1046
1047             /* Calculate temporary vectorial force */
1048             tx               = fscal*dx10;
1049             ty               = fscal*dy10;
1050             tz               = fscal*dz10;
1051
1052             /* Update vectorial force */
1053             fix1            += tx;
1054             fiy1            += ty;
1055             fiz1            += tz;
1056             f[j_coord_offset+DIM*0+XX] -= tx;
1057             f[j_coord_offset+DIM*0+YY] -= ty;
1058             f[j_coord_offset+DIM*0+ZZ] -= tz;
1059
1060             }
1061
1062             /**************************
1063              * CALCULATE INTERACTIONS *
1064              **************************/
1065
1066             if (rsq11<rcutoff2)
1067             {
1068
1069             r11              = rsq11*rinv11;
1070
1071             /* EWALD ELECTROSTATICS */
1072
1073             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1074             ewrt             = r11*ewtabscale;
1075             ewitab           = ewrt;
1076             eweps            = ewrt-ewitab;
1077             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1078             felec            = qq11*rinv11*(rinvsq11-felec);
1079
1080             fscal            = felec;
1081
1082             /* Calculate temporary vectorial force */
1083             tx               = fscal*dx11;
1084             ty               = fscal*dy11;
1085             tz               = fscal*dz11;
1086
1087             /* Update vectorial force */
1088             fix1            += tx;
1089             fiy1            += ty;
1090             fiz1            += tz;
1091             f[j_coord_offset+DIM*1+XX] -= tx;
1092             f[j_coord_offset+DIM*1+YY] -= ty;
1093             f[j_coord_offset+DIM*1+ZZ] -= tz;
1094
1095             }
1096
1097             /**************************
1098              * CALCULATE INTERACTIONS *
1099              **************************/
1100
1101             if (rsq12<rcutoff2)
1102             {
1103
1104             r12              = rsq12*rinv12;
1105
1106             /* EWALD ELECTROSTATICS */
1107
1108             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1109             ewrt             = r12*ewtabscale;
1110             ewitab           = ewrt;
1111             eweps            = ewrt-ewitab;
1112             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1113             felec            = qq12*rinv12*(rinvsq12-felec);
1114
1115             fscal            = felec;
1116
1117             /* Calculate temporary vectorial force */
1118             tx               = fscal*dx12;
1119             ty               = fscal*dy12;
1120             tz               = fscal*dz12;
1121
1122             /* Update vectorial force */
1123             fix1            += tx;
1124             fiy1            += ty;
1125             fiz1            += tz;
1126             f[j_coord_offset+DIM*2+XX] -= tx;
1127             f[j_coord_offset+DIM*2+YY] -= ty;
1128             f[j_coord_offset+DIM*2+ZZ] -= tz;
1129
1130             }
1131
1132             /**************************
1133              * CALCULATE INTERACTIONS *
1134              **************************/
1135
1136             if (rsq20<rcutoff2)
1137             {
1138
1139             r20              = rsq20*rinv20;
1140
1141             /* EWALD ELECTROSTATICS */
1142
1143             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1144             ewrt             = r20*ewtabscale;
1145             ewitab           = ewrt;
1146             eweps            = ewrt-ewitab;
1147             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1148             felec            = qq20*rinv20*(rinvsq20-felec);
1149
1150             fscal            = felec;
1151
1152             /* Calculate temporary vectorial force */
1153             tx               = fscal*dx20;
1154             ty               = fscal*dy20;
1155             tz               = fscal*dz20;
1156
1157             /* Update vectorial force */
1158             fix2            += tx;
1159             fiy2            += ty;
1160             fiz2            += tz;
1161             f[j_coord_offset+DIM*0+XX] -= tx;
1162             f[j_coord_offset+DIM*0+YY] -= ty;
1163             f[j_coord_offset+DIM*0+ZZ] -= tz;
1164
1165             }
1166
1167             /**************************
1168              * CALCULATE INTERACTIONS *
1169              **************************/
1170
1171             if (rsq21<rcutoff2)
1172             {
1173
1174             r21              = rsq21*rinv21;
1175
1176             /* EWALD ELECTROSTATICS */
1177
1178             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1179             ewrt             = r21*ewtabscale;
1180             ewitab           = ewrt;
1181             eweps            = ewrt-ewitab;
1182             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1183             felec            = qq21*rinv21*(rinvsq21-felec);
1184
1185             fscal            = felec;
1186
1187             /* Calculate temporary vectorial force */
1188             tx               = fscal*dx21;
1189             ty               = fscal*dy21;
1190             tz               = fscal*dz21;
1191
1192             /* Update vectorial force */
1193             fix2            += tx;
1194             fiy2            += ty;
1195             fiz2            += tz;
1196             f[j_coord_offset+DIM*1+XX] -= tx;
1197             f[j_coord_offset+DIM*1+YY] -= ty;
1198             f[j_coord_offset+DIM*1+ZZ] -= tz;
1199
1200             }
1201
1202             /**************************
1203              * CALCULATE INTERACTIONS *
1204              **************************/
1205
1206             if (rsq22<rcutoff2)
1207             {
1208
1209             r22              = rsq22*rinv22;
1210
1211             /* EWALD ELECTROSTATICS */
1212
1213             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1214             ewrt             = r22*ewtabscale;
1215             ewitab           = ewrt;
1216             eweps            = ewrt-ewitab;
1217             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1218             felec            = qq22*rinv22*(rinvsq22-felec);
1219
1220             fscal            = felec;
1221
1222             /* Calculate temporary vectorial force */
1223             tx               = fscal*dx22;
1224             ty               = fscal*dy22;
1225             tz               = fscal*dz22;
1226
1227             /* Update vectorial force */
1228             fix2            += tx;
1229             fiy2            += ty;
1230             fiz2            += tz;
1231             f[j_coord_offset+DIM*2+XX] -= tx;
1232             f[j_coord_offset+DIM*2+YY] -= ty;
1233             f[j_coord_offset+DIM*2+ZZ] -= tz;
1234
1235             }
1236
1237             /* Inner loop uses 304 flops */
1238         }
1239         /* End of innermost loop */
1240
1241         tx = ty = tz = 0;
1242         f[i_coord_offset+DIM*0+XX] += fix0;
1243         f[i_coord_offset+DIM*0+YY] += fiy0;
1244         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1245         tx                         += fix0;
1246         ty                         += fiy0;
1247         tz                         += fiz0;
1248         f[i_coord_offset+DIM*1+XX] += fix1;
1249         f[i_coord_offset+DIM*1+YY] += fiy1;
1250         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1251         tx                         += fix1;
1252         ty                         += fiy1;
1253         tz                         += fiz1;
1254         f[i_coord_offset+DIM*2+XX] += fix2;
1255         f[i_coord_offset+DIM*2+YY] += fiy2;
1256         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1257         tx                         += fix2;
1258         ty                         += fiy2;
1259         tz                         += fiz2;
1260         fshift[i_shift_offset+XX]  += tx;
1261         fshift[i_shift_offset+YY]  += ty;
1262         fshift[i_shift_offset+ZZ]  += tz;
1263
1264         /* Increment number of inner iterations */
1265         inneriter                  += j_index_end - j_index_start;
1266
1267         /* Outer loop uses 30 flops */
1268     }
1269
1270     /* Increment number of outer iterations */
1271     outeriter        += nri;
1272
1273     /* Update outer/inner flops */
1274
1275     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*304);
1276 }