src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            LJEwald
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  79     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  80     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  81     real             velec,felec,velecsum,facel,crf,krf,krf2;
  82     real             *charge;
  83     int              nvdwtype;
  84     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  85     int              *vdwtype;
  86     real             *vdwparam;
  87     real             c6grid_00;
  88     real             c6grid_10;
  89     real             c6grid_20;
  90     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
  91     real             *vdwgridparam;
  92     int              ewitab;
  93     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  94     real             *ewtab;
  95
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = fr->epsfac;
 108     charge           = mdatoms->chargeA;
 109     nvdwtype         = fr->ntype;
 110     vdwparam         = fr->nbfp;
 111     vdwtype          = mdatoms->typeA;
 112     vdwgridparam     = fr->ljpme_c6grid;
 113     ewclj            = fr->ewaldcoeff_lj;
 114     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 115     ewclj2           = ewclj*ewclj;
 116     ewclj6           = ewclj2*ewclj2*ewclj2;
 117
 118     sh_ewald         = fr->ic->sh_ewald;
 119     ewtab            = fr->ic->tabq_coul_FDV0;
 120     ewtabscale       = fr->ic->tabq_scale;
 121     ewtabhalfspace   = 0.5/ewtabscale;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq0              = facel*charge[inr+0];
 126     iq1              = facel*charge[inr+1];
 127     iq2              = facel*charge[inr+2];
 128     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 131     rcutoff          = fr->rcoulomb;
 132     rcutoff2         = rcutoff*rcutoff;
 133
 134     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 135     rvdw             = fr->rvdw;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     /* Start outer loop over neighborlists */
 141     for(iidx=0; iidx<nri; iidx++)
 142     {
 143         /* Load shift vector for this list */
 144         i_shift_offset   = DIM*shiftidx[iidx];
 145         shX              = shiftvec[i_shift_offset+XX];
 146         shY              = shiftvec[i_shift_offset+YY];
 147         shZ              = shiftvec[i_shift_offset+ZZ];
 148
 149         /* Load limits for loop over neighbors */
 150         j_index_start    = jindex[iidx];
 151         j_index_end      = jindex[iidx+1];
 152
 153         /* Get outer coordinate index */
 154         inr              = iinr[iidx];
 155         i_coord_offset   = DIM*inr;
 156
 157         /* Load i particle coords and add shift vector */
 158         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 159         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 160         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 161         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 162         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 163         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 164         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 165         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 166         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 167
 168         fix0             = 0.0;
 169         fiy0             = 0.0;
 170         fiz0             = 0.0;
 171         fix1             = 0.0;
 172         fiy1             = 0.0;
 173         fiz1             = 0.0;
 174         fix2             = 0.0;
 175         fiy2             = 0.0;
 176         fiz2             = 0.0;
 177
 178         /* Reset potential sums */
 179         velecsum         = 0.0;
 180         vvdwsum          = 0.0;
 181
 182         /* Start inner kernel loop */
 183         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 184         {
 185             /* Get j neighbor index, and coordinate index */
 186             jnr              = jjnr[jidx];
 187             j_coord_offset   = DIM*jnr;
 188
 189             /* load j atom coordinates */
 190             jx0              = x[j_coord_offset+DIM*0+XX];
 191             jy0              = x[j_coord_offset+DIM*0+YY];
 192             jz0              = x[j_coord_offset+DIM*0+ZZ];
 193
 194             /* Calculate displacement vector */
 195             dx00             = ix0 - jx0;
 196             dy00             = iy0 - jy0;
 197             dz00             = iz0 - jz0;
 198             dx10             = ix1 - jx0;
 199             dy10             = iy1 - jy0;
 200             dz10             = iz1 - jz0;
 201             dx20             = ix2 - jx0;
 202             dy20             = iy2 - jy0;
 203             dz20             = iz2 - jz0;
 204
 205             /* Calculate squared distance and things based on it */
 206             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 207             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 208             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 209
 210             rinv00           = gmx_invsqrt(rsq00);
 211             rinv10           = gmx_invsqrt(rsq10);
 212             rinv20           = gmx_invsqrt(rsq20);
 213
 214             rinvsq00         = rinv00*rinv00;
 215             rinvsq10         = rinv10*rinv10;
 216             rinvsq20         = rinv20*rinv20;
 217
 218             /* Load parameters for j particles */
 219             jq0              = charge[jnr+0];
 220             vdwjidx0         = 2*vdwtype[jnr+0];
 221
 222             /**************************
 223              * CALCULATE INTERACTIONS *
 224              **************************/
 225
 226             if (rsq00<rcutoff2)
 227             {
 228
 229             r00              = rsq00*rinv00;
 230
 231             qq00             = iq0*jq0;
 232             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 233             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 234             c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 235
 236             /* EWALD ELECTROSTATICS */
 237
 238             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 239             ewrt             = r00*ewtabscale;
 240             ewitab           = ewrt;
 241             eweps            = ewrt-ewitab;
 242             ewitab           = 4*ewitab;
 243             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 244             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 245             felec            = qq00*rinv00*(rinvsq00-felec);
 246
 247             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 248             ewcljrsq         = ewclj2*rsq00;
 249             exponent         = exp(-ewcljrsq);
 250             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 251             vvdw6            = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
 252             vvdw12           = c12_00*rinvsix*rinvsix;
 253             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);
 254             fvdw             = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 255
 256             /* Update potential sums from outer loop */
 257             velecsum        += velec;
 258             vvdwsum         += vvdw;
 259
 260             fscal            = felec+fvdw;
 261
 262             /* Calculate temporary vectorial force */
 263             tx               = fscal*dx00;
 264             ty               = fscal*dy00;
 265             tz               = fscal*dz00;
 266
 267             /* Update vectorial force */
 268             fix0            += tx;
 269             fiy0            += ty;
 270             fiz0            += tz;
 271             f[j_coord_offset+DIM*0+XX] -= tx;
 272             f[j_coord_offset+DIM*0+YY] -= ty;
 273             f[j_coord_offset+DIM*0+ZZ] -= tz;
 274
 275             }
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             if (rsq10<rcutoff2)
 282             {
 283
 284             r10              = rsq10*rinv10;
 285
 286             qq10             = iq1*jq0;
 287
 288             /* EWALD ELECTROSTATICS */
 289
 290             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 291             ewrt             = r10*ewtabscale;
 292             ewitab           = ewrt;
 293             eweps            = ewrt-ewitab;
 294             ewitab           = 4*ewitab;
 295             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 296             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 297             felec            = qq10*rinv10*(rinvsq10-felec);
 298
 299             /* Update potential sums from outer loop */
 300             velecsum        += velec;
 301
 302             fscal            = felec;
 303
 304             /* Calculate temporary vectorial force */
 305             tx               = fscal*dx10;
 306             ty               = fscal*dy10;
 307             tz               = fscal*dz10;
 308
 309             /* Update vectorial force */
 310             fix1            += tx;
 311             fiy1            += ty;
 312             fiz1            += tz;
 313             f[j_coord_offset+DIM*0+XX] -= tx;
 314             f[j_coord_offset+DIM*0+YY] -= ty;
 315             f[j_coord_offset+DIM*0+ZZ] -= tz;
 316
 317             }
 318
 319             /**************************
 320              * CALCULATE INTERACTIONS *
 321              **************************/
 322
 323             if (rsq20<rcutoff2)
 324             {
 325
 326             r20              = rsq20*rinv20;
 327
 328             qq20             = iq2*jq0;
 329
 330             /* EWALD ELECTROSTATICS */
 331
 332             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 333             ewrt             = r20*ewtabscale;
 334             ewitab           = ewrt;
 335             eweps            = ewrt-ewitab;
 336             ewitab           = 4*ewitab;
 337             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 338             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 339             felec            = qq20*rinv20*(rinvsq20-felec);
 340
 341             /* Update potential sums from outer loop */
 342             velecsum        += velec;
 343
 344             fscal            = felec;
 345
 346             /* Calculate temporary vectorial force */
 347             tx               = fscal*dx20;
 348             ty               = fscal*dy20;
 349             tz               = fscal*dz20;
 350
 351             /* Update vectorial force */
 352             fix2            += tx;
 353             fiy2            += ty;
 354             fiz2            += tz;
 355             f[j_coord_offset+DIM*0+XX] -= tx;
 356             f[j_coord_offset+DIM*0+YY] -= ty;
 357             f[j_coord_offset+DIM*0+ZZ] -= tz;
 358
 359             }
 360
 361             /* Inner loop uses 158 flops */
 362         }
 363         /* End of innermost loop */
 364
 365         tx = ty = tz = 0;
 366         f[i_coord_offset+DIM*0+XX] += fix0;
 367         f[i_coord_offset+DIM*0+YY] += fiy0;
 368         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 369         tx                         += fix0;
 370         ty                         += fiy0;
 371         tz                         += fiz0;
 372         f[i_coord_offset+DIM*1+XX] += fix1;
 373         f[i_coord_offset+DIM*1+YY] += fiy1;
 374         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 375         tx                         += fix1;
 376         ty                         += fiy1;
 377         tz                         += fiz1;
 378         f[i_coord_offset+DIM*2+XX] += fix2;
 379         f[i_coord_offset+DIM*2+YY] += fiy2;
 380         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 381         tx                         += fix2;
 382         ty                         += fiy2;
 383         tz                         += fiz2;
 384         fshift[i_shift_offset+XX]  += tx;
 385         fshift[i_shift_offset+YY]  += ty;
 386         fshift[i_shift_offset+ZZ]  += tz;
 387
 388         ggid                        = gid[iidx];
 389         /* Update potential energies */
 390         kernel_data->energygrp_elec[ggid] += velecsum;
 391         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 392
 393         /* Increment number of inner iterations */
 394         inneriter                  += j_index_end - j_index_start;
 395
 396         /* Outer loop uses 32 flops */
 397     }
 398
 399     /* Increment number of outer iterations */
 400     outeriter        += nri;
 401
 402     /* Update outer/inner flops */
 403
 404     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*158);
 405 }
 406 /*
 407  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_c
 408  * Electrostatics interaction: Ewald
 409  * VdW interaction:            LJEwald
 410  * Geometry:                   Water3-Particle
 411  * Calculate force/pot:        Force
 412  */
 413 void
 414 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_c
 415                     (t_nblist                    * gmx_restrict       nlist,
 416                      rvec                        * gmx_restrict          xx,
 417                      rvec                        * gmx_restrict          ff,
 418                      t_forcerec                  * gmx_restrict          fr,
 419                      t_mdatoms                   * gmx_restrict     mdatoms,
 420                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 421                      t_nrnb                      * gmx_restrict        nrnb)
 422 {
 423     int              i_shift_offset,i_coord_offset,j_coord_offset;
 424     int              j_index_start,j_index_end;
 425     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 426     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 427     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 428     real             *shiftvec,*fshift,*x,*f;
 429     int              vdwioffset0;
 430     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 431     int              vdwioffset1;
 432     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 433     int              vdwioffset2;
 434     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 435     int              vdwjidx0;
 436     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 437     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 438     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 439     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 440     real             velec,felec,velecsum,facel,crf,krf,krf2;
 441     real             *charge;
 442     int              nvdwtype;
 443     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 444     int              *vdwtype;
 445     real             *vdwparam;
 446     real             c6grid_00;
 447     real             c6grid_10;
 448     real             c6grid_20;
 449     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 450     real             *vdwgridparam;
 451     int              ewitab;
 452     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 453     real             *ewtab;
 454
 455     x                = xx[0];
 456     f                = ff[0];
 457
 458     nri              = nlist->nri;
 459     iinr             = nlist->iinr;
 460     jindex           = nlist->jindex;
 461     jjnr             = nlist->jjnr;
 462     shiftidx         = nlist->shift;
 463     gid              = nlist->gid;
 464     shiftvec         = fr->shift_vec[0];
 465     fshift           = fr->fshift[0];
 466     facel            = fr->epsfac;
 467     charge           = mdatoms->chargeA;
 468     nvdwtype         = fr->ntype;
 469     vdwparam         = fr->nbfp;
 470     vdwtype          = mdatoms->typeA;
 471     vdwgridparam     = fr->ljpme_c6grid;
 472     ewclj            = fr->ewaldcoeff_lj;
 473     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 474     ewclj2           = ewclj*ewclj;
 475     ewclj6           = ewclj2*ewclj2*ewclj2;
 476
 477     sh_ewald         = fr->ic->sh_ewald;
 478     ewtab            = fr->ic->tabq_coul_F;
 479     ewtabscale       = fr->ic->tabq_scale;
 480     ewtabhalfspace   = 0.5/ewtabscale;
 481
 482     /* Setup water-specific parameters */
 483     inr              = nlist->iinr[0];
 484     iq0              = facel*charge[inr+0];
 485     iq1              = facel*charge[inr+1];
 486     iq2              = facel*charge[inr+2];
 487     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 488
 489     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 490     rcutoff          = fr->rcoulomb;
 491     rcutoff2         = rcutoff*rcutoff;
 492
 493     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 494     rvdw             = fr->rvdw;
 495
 496     outeriter        = 0;
 497     inneriter        = 0;
 498
 499     /* Start outer loop over neighborlists */
 500     for(iidx=0; iidx<nri; iidx++)
 501     {
 502         /* Load shift vector for this list */
 503         i_shift_offset   = DIM*shiftidx[iidx];
 504         shX              = shiftvec[i_shift_offset+XX];
 505         shY              = shiftvec[i_shift_offset+YY];
 506         shZ              = shiftvec[i_shift_offset+ZZ];
 507
 508         /* Load limits for loop over neighbors */
 509         j_index_start    = jindex[iidx];
 510         j_index_end      = jindex[iidx+1];
 511
 512         /* Get outer coordinate index */
 513         inr              = iinr[iidx];
 514         i_coord_offset   = DIM*inr;
 515
 516         /* Load i particle coords and add shift vector */
 517         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 518         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 519         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 520         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 521         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 522         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 523         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 524         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 525         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 526
 527         fix0             = 0.0;
 528         fiy0             = 0.0;
 529         fiz0             = 0.0;
 530         fix1             = 0.0;
 531         fiy1             = 0.0;
 532         fiz1             = 0.0;
 533         fix2             = 0.0;
 534         fiy2             = 0.0;
 535         fiz2             = 0.0;
 536
 537         /* Start inner kernel loop */
 538         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 539         {
 540             /* Get j neighbor index, and coordinate index */
 541             jnr              = jjnr[jidx];
 542             j_coord_offset   = DIM*jnr;
 543
 544             /* load j atom coordinates */
 545             jx0              = x[j_coord_offset+DIM*0+XX];
 546             jy0              = x[j_coord_offset+DIM*0+YY];
 547             jz0              = x[j_coord_offset+DIM*0+ZZ];
 548
 549             /* Calculate displacement vector */
 550             dx00             = ix0 - jx0;
 551             dy00             = iy0 - jy0;
 552             dz00             = iz0 - jz0;
 553             dx10             = ix1 - jx0;
 554             dy10             = iy1 - jy0;
 555             dz10             = iz1 - jz0;
 556             dx20             = ix2 - jx0;
 557             dy20             = iy2 - jy0;
 558             dz20             = iz2 - jz0;
 559
 560             /* Calculate squared distance and things based on it */
 561             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 562             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 563             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 564
 565             rinv00           = gmx_invsqrt(rsq00);
 566             rinv10           = gmx_invsqrt(rsq10);
 567             rinv20           = gmx_invsqrt(rsq20);
 568
 569             rinvsq00         = rinv00*rinv00;
 570             rinvsq10         = rinv10*rinv10;
 571             rinvsq20         = rinv20*rinv20;
 572
 573             /* Load parameters for j particles */
 574             jq0              = charge[jnr+0];
 575             vdwjidx0         = 2*vdwtype[jnr+0];
 576
 577             /**************************
 578              * CALCULATE INTERACTIONS *
 579              **************************/
 580
 581             if (rsq00<rcutoff2)
 582             {
 583
 584             r00              = rsq00*rinv00;
 585
 586             qq00             = iq0*jq0;
 587             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 588             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 589             c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 590
 591             /* EWALD ELECTROSTATICS */
 592
 593             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 594             ewrt             = r00*ewtabscale;
 595             ewitab           = ewrt;
 596             eweps            = ewrt-ewitab;
 597             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 598             felec            = qq00*rinv00*(rinvsq00-felec);
 599
 600             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 601             ewcljrsq         = ewclj2*rsq00;
 602             exponent         = exp(-ewcljrsq);
 603             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 604             fvdw             = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 605
 606             fscal            = felec+fvdw;
 607
 608             /* Calculate temporary vectorial force */
 609             tx               = fscal*dx00;
 610             ty               = fscal*dy00;
 611             tz               = fscal*dz00;
 612
 613             /* Update vectorial force */
 614             fix0            += tx;
 615             fiy0            += ty;
 616             fiz0            += tz;
 617             f[j_coord_offset+DIM*0+XX] -= tx;
 618             f[j_coord_offset+DIM*0+YY] -= ty;
 619             f[j_coord_offset+DIM*0+ZZ] -= tz;
 620
 621             }
 622
 623             /**************************
 624              * CALCULATE INTERACTIONS *
 625              **************************/
 626
 627             if (rsq10<rcutoff2)
 628             {
 629
 630             r10              = rsq10*rinv10;
 631
 632             qq10             = iq1*jq0;
 633
 634             /* EWALD ELECTROSTATICS */
 635
 636             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 637             ewrt             = r10*ewtabscale;
 638             ewitab           = ewrt;
 639             eweps            = ewrt-ewitab;
 640             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 641             felec            = qq10*rinv10*(rinvsq10-felec);
 642
 643             fscal            = felec;
 644
 645             /* Calculate temporary vectorial force */
 646             tx               = fscal*dx10;
 647             ty               = fscal*dy10;
 648             tz               = fscal*dz10;
 649
 650             /* Update vectorial force */
 651             fix1            += tx;
 652             fiy1            += ty;
 653             fiz1            += tz;
 654             f[j_coord_offset+DIM*0+XX] -= tx;
 655             f[j_coord_offset+DIM*0+YY] -= ty;
 656             f[j_coord_offset+DIM*0+ZZ] -= tz;
 657
 658             }
 659
 660             /**************************
 661              * CALCULATE INTERACTIONS *
 662              **************************/
 663
 664             if (rsq20<rcutoff2)
 665             {
 666
 667             r20              = rsq20*rinv20;
 668
 669             qq20             = iq2*jq0;
 670
 671             /* EWALD ELECTROSTATICS */
 672
 673             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 674             ewrt             = r20*ewtabscale;
 675             ewitab           = ewrt;
 676             eweps            = ewrt-ewitab;
 677             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 678             felec            = qq20*rinv20*(rinvsq20-felec);
 679
 680             fscal            = felec;
 681
 682             /* Calculate temporary vectorial force */
 683             tx               = fscal*dx20;
 684             ty               = fscal*dy20;
 685             tz               = fscal*dz20;
 686
 687             /* Update vectorial force */
 688             fix2            += tx;
 689             fiy2            += ty;
 690             fiz2            += tz;
 691             f[j_coord_offset+DIM*0+XX] -= tx;
 692             f[j_coord_offset+DIM*0+YY] -= ty;
 693             f[j_coord_offset+DIM*0+ZZ] -= tz;
 694
 695             }
 696
 697             /* Inner loop uses 123 flops */
 698         }
 699         /* End of innermost loop */
 700
 701         tx = ty = tz = 0;
 702         f[i_coord_offset+DIM*0+XX] += fix0;
 703         f[i_coord_offset+DIM*0+YY] += fiy0;
 704         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 705         tx                         += fix0;
 706         ty                         += fiy0;
 707         tz                         += fiz0;
 708         f[i_coord_offset+DIM*1+XX] += fix1;
 709         f[i_coord_offset+DIM*1+YY] += fiy1;
 710         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 711         tx                         += fix1;
 712         ty                         += fiy1;
 713         tz                         += fiz1;
 714         f[i_coord_offset+DIM*2+XX] += fix2;
 715         f[i_coord_offset+DIM*2+YY] += fiy2;
 716         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 717         tx                         += fix2;
 718         ty                         += fiy2;
 719         tz                         += fiz2;
 720         fshift[i_shift_offset+XX]  += tx;
 721         fshift[i_shift_offset+YY]  += ty;
 722         fshift[i_shift_offset+ZZ]  += tz;
 723
 724         /* Increment number of inner iterations */
 725         inneriter                  += j_index_end - j_index_start;
 726
 727         /* Outer loop uses 30 flops */
 728     }
 729
 730     /* Increment number of outer iterations */
 731     outeriter        += nri;
 732
 733     /* Update outer/inner flops */
 734
 735     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*123);
 736 }