src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJSh_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  *
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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_GeomW3P1_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     int              ewitab;
  90     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  91     real             *ewtab;
  92
  93     x                = xx[0];
  94     f                = ff[0];
  95
  96     nri              = nlist->nri;
  97     iinr             = nlist->iinr;
  98     jindex           = nlist->jindex;
  99     jjnr             = nlist->jjnr;
 100     shiftidx         = nlist->shift;
 101     gid              = nlist->gid;
 102     shiftvec         = fr->shift_vec[0];
 103     fshift           = fr->fshift[0];
 104     facel            = fr->epsfac;
 105     charge           = mdatoms->chargeA;
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     sh_ewald         = fr->ic->sh_ewald;
 111     ewtab            = fr->ic->tabq_coul_FDV0;
 112     ewtabscale       = fr->ic->tabq_scale;
 113     ewtabhalfspace   = 0.5/ewtabscale;
 114
 115     /* Setup water-specific parameters */
 116     inr              = nlist->iinr[0];
 117     iq0              = facel*charge[inr+0];
 118     iq1              = facel*charge[inr+1];
 119     iq2              = facel*charge[inr+2];
 120     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 121
 122     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 123     rcutoff          = fr->rcoulomb;
 124     rcutoff2         = rcutoff*rcutoff;
 125
 126     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 127     rvdw             = fr->rvdw;
 128
 129     outeriter        = 0;
 130     inneriter        = 0;
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137         shX              = shiftvec[i_shift_offset+XX];
 138         shY              = shiftvec[i_shift_offset+YY];
 139         shZ              = shiftvec[i_shift_offset+ZZ];
 140
 141         /* Load limits for loop over neighbors */
 142         j_index_start    = jindex[iidx];
 143         j_index_end      = jindex[iidx+1];
 144
 145         /* Get outer coordinate index */
 146         inr              = iinr[iidx];
 147         i_coord_offset   = DIM*inr;
 148
 149         /* Load i particle coords and add shift vector */
 150         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 151         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 152         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 153         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 154         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 155         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 156         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 157         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 158         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 159
 160         fix0             = 0.0;
 161         fiy0             = 0.0;
 162         fiz0             = 0.0;
 163         fix1             = 0.0;
 164         fiy1             = 0.0;
 165         fiz1             = 0.0;
 166         fix2             = 0.0;
 167         fiy2             = 0.0;
 168         fiz2             = 0.0;
 169
 170         /* Reset potential sums */
 171         velecsum         = 0.0;
 172         vvdwsum          = 0.0;
 173
 174         /* Start inner kernel loop */
 175         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 176         {
 177             /* Get j neighbor index, and coordinate index */
 178             jnr              = jjnr[jidx];
 179             j_coord_offset   = DIM*jnr;
 180
 181             /* load j atom coordinates */
 182             jx0              = x[j_coord_offset+DIM*0+XX];
 183             jy0              = x[j_coord_offset+DIM*0+YY];
 184             jz0              = x[j_coord_offset+DIM*0+ZZ];
 185
 186             /* Calculate displacement vector */
 187             dx00             = ix0 - jx0;
 188             dy00             = iy0 - jy0;
 189             dz00             = iz0 - jz0;
 190             dx10             = ix1 - jx0;
 191             dy10             = iy1 - jy0;
 192             dz10             = iz1 - jz0;
 193             dx20             = ix2 - jx0;
 194             dy20             = iy2 - jy0;
 195             dz20             = iz2 - jz0;
 196
 197             /* Calculate squared distance and things based on it */
 198             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 199             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 200             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 201
 202             rinv00           = gmx_invsqrt(rsq00);
 203             rinv10           = gmx_invsqrt(rsq10);
 204             rinv20           = gmx_invsqrt(rsq20);
 205
 206             rinvsq00         = rinv00*rinv00;
 207             rinvsq10         = rinv10*rinv10;
 208             rinvsq20         = rinv20*rinv20;
 209
 210             /* Load parameters for j particles */
 211             jq0              = charge[jnr+0];
 212             vdwjidx0         = 2*vdwtype[jnr+0];
 213
 214             /**************************
 215              * CALCULATE INTERACTIONS *
 216              **************************/
 217
 218             if (rsq00<rcutoff2)
 219             {
 220
 221             r00              = rsq00*rinv00;
 222
 223             qq00             = iq0*jq0;
 224             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 225             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 226
 227             /* EWALD ELECTROSTATICS */
 228
 229             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 230             ewrt             = r00*ewtabscale;
 231             ewitab           = ewrt;
 232             eweps            = ewrt-ewitab;
 233             ewitab           = 4*ewitab;
 234             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 235             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 236             felec            = qq00*rinv00*(rinvsq00-felec);
 237
 238             /* LENNARD-JONES DISPERSION/REPULSION */
 239
 240             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 241             vvdw6            = c6_00*rinvsix;
 242             vvdw12           = c12_00*rinvsix*rinvsix;
 243             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 244             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 245
 246             /* Update potential sums from outer loop */
 247             velecsum        += velec;
 248             vvdwsum         += vvdw;
 249
 250             fscal            = felec+fvdw;
 251
 252             /* Calculate temporary vectorial force */
 253             tx               = fscal*dx00;
 254             ty               = fscal*dy00;
 255             tz               = fscal*dz00;
 256
 257             /* Update vectorial force */
 258             fix0            += tx;
 259             fiy0            += ty;
 260             fiz0            += tz;
 261             f[j_coord_offset+DIM*0+XX] -= tx;
 262             f[j_coord_offset+DIM*0+YY] -= ty;
 263             f[j_coord_offset+DIM*0+ZZ] -= tz;
 264
 265             }
 266
 267             /**************************
 268              * CALCULATE INTERACTIONS *
 269              **************************/
 270
 271             if (rsq10<rcutoff2)
 272             {
 273
 274             r10              = rsq10*rinv10;
 275
 276             qq10             = iq1*jq0;
 277
 278             /* EWALD ELECTROSTATICS */
 279
 280             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 281             ewrt             = r10*ewtabscale;
 282             ewitab           = ewrt;
 283             eweps            = ewrt-ewitab;
 284             ewitab           = 4*ewitab;
 285             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 286             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 287             felec            = qq10*rinv10*(rinvsq10-felec);
 288
 289             /* Update potential sums from outer loop */
 290             velecsum        += velec;
 291
 292             fscal            = felec;
 293
 294             /* Calculate temporary vectorial force */
 295             tx               = fscal*dx10;
 296             ty               = fscal*dy10;
 297             tz               = fscal*dz10;
 298
 299             /* Update vectorial force */
 300             fix1            += tx;
 301             fiy1            += ty;
 302             fiz1            += tz;
 303             f[j_coord_offset+DIM*0+XX] -= tx;
 304             f[j_coord_offset+DIM*0+YY] -= ty;
 305             f[j_coord_offset+DIM*0+ZZ] -= tz;
 306
 307             }
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             if (rsq20<rcutoff2)
 314             {
 315
 316             r20              = rsq20*rinv20;
 317
 318             qq20             = iq2*jq0;
 319
 320             /* EWALD ELECTROSTATICS */
 321
 322             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 323             ewrt             = r20*ewtabscale;
 324             ewitab           = ewrt;
 325             eweps            = ewrt-ewitab;
 326             ewitab           = 4*ewitab;
 327             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 328             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 329             felec            = qq20*rinv20*(rinvsq20-felec);
 330
 331             /* Update potential sums from outer loop */
 332             velecsum        += velec;
 333
 334             fscal            = felec;
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = fscal*dx20;
 338             ty               = fscal*dy20;
 339             tz               = fscal*dz20;
 340
 341             /* Update vectorial force */
 342             fix2            += tx;
 343             fiy2            += ty;
 344             fiz2            += tz;
 345             f[j_coord_offset+DIM*0+XX] -= tx;
 346             f[j_coord_offset+DIM*0+YY] -= ty;
 347             f[j_coord_offset+DIM*0+ZZ] -= tz;
 348
 349             }
 350
 351             /* Inner loop uses 143 flops */
 352         }
 353         /* End of innermost loop */
 354
 355         tx = ty = tz = 0;
 356         f[i_coord_offset+DIM*0+XX] += fix0;
 357         f[i_coord_offset+DIM*0+YY] += fiy0;
 358         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 359         tx                         += fix0;
 360         ty                         += fiy0;
 361         tz                         += fiz0;
 362         f[i_coord_offset+DIM*1+XX] += fix1;
 363         f[i_coord_offset+DIM*1+YY] += fiy1;
 364         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 365         tx                         += fix1;
 366         ty                         += fiy1;
 367         tz                         += fiz1;
 368         f[i_coord_offset+DIM*2+XX] += fix2;
 369         f[i_coord_offset+DIM*2+YY] += fiy2;
 370         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 371         tx                         += fix2;
 372         ty                         += fiy2;
 373         tz                         += fiz2;
 374         fshift[i_shift_offset+XX]  += tx;
 375         fshift[i_shift_offset+YY]  += ty;
 376         fshift[i_shift_offset+ZZ]  += tz;
 377
 378         ggid                        = gid[iidx];
 379         /* Update potential energies */
 380         kernel_data->energygrp_elec[ggid] += velecsum;
 381         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 382
 383         /* Increment number of inner iterations */
 384         inneriter                  += j_index_end - j_index_start;
 385
 386         /* Outer loop uses 32 flops */
 387     }
 388
 389     /* Increment number of outer iterations */
 390     outeriter        += nri;
 391
 392     /* Update outer/inner flops */
 393
 394     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*143);
 395 }
 396 /*
 397  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_c
 398  * Electrostatics interaction: Ewald
 399  * VdW interaction:            LennardJones
 400  * Geometry:                   Water3-Particle
 401  * Calculate force/pot:        Force
 402  */
 403 void
 404 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_c
 405                     (t_nblist                    * gmx_restrict       nlist,
 406                      rvec                        * gmx_restrict          xx,
 407                      rvec                        * gmx_restrict          ff,
 408                      t_forcerec                  * gmx_restrict          fr,
 409                      t_mdatoms                   * gmx_restrict     mdatoms,
 410                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 411                      t_nrnb                      * gmx_restrict        nrnb)
 412 {
 413     int              i_shift_offset,i_coord_offset,j_coord_offset;
 414     int              j_index_start,j_index_end;
 415     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 416     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 417     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 418     real             *shiftvec,*fshift,*x,*f;
 419     int              vdwioffset0;
 420     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 421     int              vdwioffset1;
 422     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 423     int              vdwioffset2;
 424     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 425     int              vdwjidx0;
 426     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 427     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 428     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 429     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 430     real             velec,felec,velecsum,facel,crf,krf,krf2;
 431     real             *charge;
 432     int              nvdwtype;
 433     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 434     int              *vdwtype;
 435     real             *vdwparam;
 436     int              ewitab;
 437     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 438     real             *ewtab;
 439
 440     x                = xx[0];
 441     f                = ff[0];
 442
 443     nri              = nlist->nri;
 444     iinr             = nlist->iinr;
 445     jindex           = nlist->jindex;
 446     jjnr             = nlist->jjnr;
 447     shiftidx         = nlist->shift;
 448     gid              = nlist->gid;
 449     shiftvec         = fr->shift_vec[0];
 450     fshift           = fr->fshift[0];
 451     facel            = fr->epsfac;
 452     charge           = mdatoms->chargeA;
 453     nvdwtype         = fr->ntype;
 454     vdwparam         = fr->nbfp;
 455     vdwtype          = mdatoms->typeA;
 456
 457     sh_ewald         = fr->ic->sh_ewald;
 458     ewtab            = fr->ic->tabq_coul_F;
 459     ewtabscale       = fr->ic->tabq_scale;
 460     ewtabhalfspace   = 0.5/ewtabscale;
 461
 462     /* Setup water-specific parameters */
 463     inr              = nlist->iinr[0];
 464     iq0              = facel*charge[inr+0];
 465     iq1              = facel*charge[inr+1];
 466     iq2              = facel*charge[inr+2];
 467     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 468
 469     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 470     rcutoff          = fr->rcoulomb;
 471     rcutoff2         = rcutoff*rcutoff;
 472
 473     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 474     rvdw             = fr->rvdw;
 475
 476     outeriter        = 0;
 477     inneriter        = 0;
 478
 479     /* Start outer loop over neighborlists */
 480     for(iidx=0; iidx<nri; iidx++)
 481     {
 482         /* Load shift vector for this list */
 483         i_shift_offset   = DIM*shiftidx[iidx];
 484         shX              = shiftvec[i_shift_offset+XX];
 485         shY              = shiftvec[i_shift_offset+YY];
 486         shZ              = shiftvec[i_shift_offset+ZZ];
 487
 488         /* Load limits for loop over neighbors */
 489         j_index_start    = jindex[iidx];
 490         j_index_end      = jindex[iidx+1];
 491
 492         /* Get outer coordinate index */
 493         inr              = iinr[iidx];
 494         i_coord_offset   = DIM*inr;
 495
 496         /* Load i particle coords and add shift vector */
 497         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 498         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 499         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 500         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 501         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 502         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 503         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 504         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 505         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 506
 507         fix0             = 0.0;
 508         fiy0             = 0.0;
 509         fiz0             = 0.0;
 510         fix1             = 0.0;
 511         fiy1             = 0.0;
 512         fiz1             = 0.0;
 513         fix2             = 0.0;
 514         fiy2             = 0.0;
 515         fiz2             = 0.0;
 516
 517         /* Start inner kernel loop */
 518         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 519         {
 520             /* Get j neighbor index, and coordinate index */
 521             jnr              = jjnr[jidx];
 522             j_coord_offset   = DIM*jnr;
 523
 524             /* load j atom coordinates */
 525             jx0              = x[j_coord_offset+DIM*0+XX];
 526             jy0              = x[j_coord_offset+DIM*0+YY];
 527             jz0              = x[j_coord_offset+DIM*0+ZZ];
 528
 529             /* Calculate displacement vector */
 530             dx00             = ix0 - jx0;
 531             dy00             = iy0 - jy0;
 532             dz00             = iz0 - jz0;
 533             dx10             = ix1 - jx0;
 534             dy10             = iy1 - jy0;
 535             dz10             = iz1 - jz0;
 536             dx20             = ix2 - jx0;
 537             dy20             = iy2 - jy0;
 538             dz20             = iz2 - jz0;
 539
 540             /* Calculate squared distance and things based on it */
 541             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 542             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 543             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 544
 545             rinv00           = gmx_invsqrt(rsq00);
 546             rinv10           = gmx_invsqrt(rsq10);
 547             rinv20           = gmx_invsqrt(rsq20);
 548
 549             rinvsq00         = rinv00*rinv00;
 550             rinvsq10         = rinv10*rinv10;
 551             rinvsq20         = rinv20*rinv20;
 552
 553             /* Load parameters for j particles */
 554             jq0              = charge[jnr+0];
 555             vdwjidx0         = 2*vdwtype[jnr+0];
 556
 557             /**************************
 558              * CALCULATE INTERACTIONS *
 559              **************************/
 560
 561             if (rsq00<rcutoff2)
 562             {
 563
 564             r00              = rsq00*rinv00;
 565
 566             qq00             = iq0*jq0;
 567             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 568             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 569
 570             /* EWALD ELECTROSTATICS */
 571
 572             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 573             ewrt             = r00*ewtabscale;
 574             ewitab           = ewrt;
 575             eweps            = ewrt-ewitab;
 576             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 577             felec            = qq00*rinv00*(rinvsq00-felec);
 578
 579             /* LENNARD-JONES DISPERSION/REPULSION */
 580
 581             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 582             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 583
 584             fscal            = felec+fvdw;
 585
 586             /* Calculate temporary vectorial force */
 587             tx               = fscal*dx00;
 588             ty               = fscal*dy00;
 589             tz               = fscal*dz00;
 590
 591             /* Update vectorial force */
 592             fix0            += tx;
 593             fiy0            += ty;
 594             fiz0            += tz;
 595             f[j_coord_offset+DIM*0+XX] -= tx;
 596             f[j_coord_offset+DIM*0+YY] -= ty;
 597             f[j_coord_offset+DIM*0+ZZ] -= tz;
 598
 599             }
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             if (rsq10<rcutoff2)
 606             {
 607
 608             r10              = rsq10*rinv10;
 609
 610             qq10             = iq1*jq0;
 611
 612             /* EWALD ELECTROSTATICS */
 613
 614             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 615             ewrt             = r10*ewtabscale;
 616             ewitab           = ewrt;
 617             eweps            = ewrt-ewitab;
 618             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 619             felec            = qq10*rinv10*(rinvsq10-felec);
 620
 621             fscal            = felec;
 622
 623             /* Calculate temporary vectorial force */
 624             tx               = fscal*dx10;
 625             ty               = fscal*dy10;
 626             tz               = fscal*dz10;
 627
 628             /* Update vectorial force */
 629             fix1            += tx;
 630             fiy1            += ty;
 631             fiz1            += tz;
 632             f[j_coord_offset+DIM*0+XX] -= tx;
 633             f[j_coord_offset+DIM*0+YY] -= ty;
 634             f[j_coord_offset+DIM*0+ZZ] -= tz;
 635
 636             }
 637
 638             /**************************
 639              * CALCULATE INTERACTIONS *
 640              **************************/
 641
 642             if (rsq20<rcutoff2)
 643             {
 644
 645             r20              = rsq20*rinv20;
 646
 647             qq20             = iq2*jq0;
 648
 649             /* EWALD ELECTROSTATICS */
 650
 651             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 652             ewrt             = r20*ewtabscale;
 653             ewitab           = ewrt;
 654             eweps            = ewrt-ewitab;
 655             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 656             felec            = qq20*rinv20*(rinvsq20-felec);
 657
 658             fscal            = felec;
 659
 660             /* Calculate temporary vectorial force */
 661             tx               = fscal*dx20;
 662             ty               = fscal*dy20;
 663             tz               = fscal*dz20;
 664
 665             /* Update vectorial force */
 666             fix2            += tx;
 667             fiy2            += ty;
 668             fiz2            += tz;
 669             f[j_coord_offset+DIM*0+XX] -= tx;
 670             f[j_coord_offset+DIM*0+YY] -= ty;
 671             f[j_coord_offset+DIM*0+ZZ] -= tz;
 672
 673             }
 674
 675             /* Inner loop uses 109 flops */
 676         }
 677         /* End of innermost loop */
 678
 679         tx = ty = tz = 0;
 680         f[i_coord_offset+DIM*0+XX] += fix0;
 681         f[i_coord_offset+DIM*0+YY] += fiy0;
 682         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 683         tx                         += fix0;
 684         ty                         += fiy0;
 685         tz                         += fiz0;
 686         f[i_coord_offset+DIM*1+XX] += fix1;
 687         f[i_coord_offset+DIM*1+YY] += fiy1;
 688         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 689         tx                         += fix1;
 690         ty                         += fiy1;
 691         tz                         += fiz1;
 692         f[i_coord_offset+DIM*2+XX] += fix2;
 693         f[i_coord_offset+DIM*2+YY] += fiy2;
 694         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 695         tx                         += fix2;
 696         ty                         += fiy2;
 697         tz                         += fiz2;
 698         fshift[i_shift_offset+XX]  += tx;
 699         fshift[i_shift_offset+YY]  += ty;
 700         fshift[i_shift_offset+ZZ]  += tz;
 701
 702         /* Increment number of inner iterations */
 703         inneriter                  += j_index_end - j_index_start;
 704
 705         /* Outer loop uses 30 flops */
 706     }
 707
 708     /* Increment number of outer iterations */
 709     outeriter        += nri;
 710
 711     /* Update outer/inner flops */
 712
 713     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*109);
 714 }