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
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   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.
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  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_VdwLJSh_GeomW3P1_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEwSh_VdwLJSh_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     int              ewitab;
  88     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  89     real             *ewtab;
  90
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = fr->epsfac;
 103     charge           = mdatoms->chargeA;
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     sh_ewald         = fr->ic->sh_ewald;
 109     ewtab            = fr->ic->tabq_coul_FDV0;
 110     ewtabscale       = fr->ic->tabq_scale;
 111     ewtabhalfspace   = 0.5/ewtabscale;
 112
 113     /* Setup water-specific parameters */
 114     inr              = nlist->iinr[0];
 115     iq0              = facel*charge[inr+0];
 116     iq1              = facel*charge[inr+1];
 117     iq2              = facel*charge[inr+2];
 118     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 119
 120     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 121     rcutoff          = fr->rcoulomb;
 122     rcutoff2         = rcutoff*rcutoff;
 123
 124     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 125     rvdw             = fr->rvdw;
 126
 127     outeriter        = 0;
 128     inneriter        = 0;
 129
 130     /* Start outer loop over neighborlists */
 131     for(iidx=0; iidx<nri; iidx++)
 132     {
 133         /* Load shift vector for this list */
 134         i_shift_offset   = DIM*shiftidx[iidx];
 135         shX              = shiftvec[i_shift_offset+XX];
 136         shY              = shiftvec[i_shift_offset+YY];
 137         shZ              = shiftvec[i_shift_offset+ZZ];
 138
 139         /* Load limits for loop over neighbors */
 140         j_index_start    = jindex[iidx];
 141         j_index_end      = jindex[iidx+1];
 142
 143         /* Get outer coordinate index */
 144         inr              = iinr[iidx];
 145         i_coord_offset   = DIM*inr;
 146
 147         /* Load i particle coords and add shift vector */
 148         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 149         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 150         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 151         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 152         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 153         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 154         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 155         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 156         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 157
 158         fix0             = 0.0;
 159         fiy0             = 0.0;
 160         fiz0             = 0.0;
 161         fix1             = 0.0;
 162         fiy1             = 0.0;
 163         fiz1             = 0.0;
 164         fix2             = 0.0;
 165         fiy2             = 0.0;
 166         fiz2             = 0.0;
 167
 168         /* Reset potential sums */
 169         velecsum         = 0.0;
 170         vvdwsum          = 0.0;
 171
 172         /* Start inner kernel loop */
 173         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 174         {
 175             /* Get j neighbor index, and coordinate index */
 176             jnr              = jjnr[jidx];
 177             j_coord_offset   = DIM*jnr;
 178
 179             /* load j atom coordinates */
 180             jx0              = x[j_coord_offset+DIM*0+XX];
 181             jy0              = x[j_coord_offset+DIM*0+YY];
 182             jz0              = x[j_coord_offset+DIM*0+ZZ];
 183
 184             /* Calculate displacement vector */
 185             dx00             = ix0 - jx0;
 186             dy00             = iy0 - jy0;
 187             dz00             = iz0 - jz0;
 188             dx10             = ix1 - jx0;
 189             dy10             = iy1 - jy0;
 190             dz10             = iz1 - jz0;
 191             dx20             = ix2 - jx0;
 192             dy20             = iy2 - jy0;
 193             dz20             = iz2 - jz0;
 194
 195             /* Calculate squared distance and things based on it */
 196             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 197             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 198             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 199
 200             rinv00           = gmx_invsqrt(rsq00);
 201             rinv10           = gmx_invsqrt(rsq10);
 202             rinv20           = gmx_invsqrt(rsq20);
 203
 204             rinvsq00         = rinv00*rinv00;
 205             rinvsq10         = rinv10*rinv10;
 206             rinvsq20         = rinv20*rinv20;
 207
 208             /* Load parameters for j particles */
 209             jq0              = charge[jnr+0];
 210             vdwjidx0         = 2*vdwtype[jnr+0];
 211
 212             /**************************
 213              * CALCULATE INTERACTIONS *
 214              **************************/
 215
 216             if (rsq00<rcutoff2)
 217             {
 218
 219             r00              = rsq00*rinv00;
 220
 221             qq00             = iq0*jq0;
 222             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 223             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 224
 225             /* EWALD ELECTROSTATICS */
 226
 227             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 228             ewrt             = r00*ewtabscale;
 229             ewitab           = ewrt;
 230             eweps            = ewrt-ewitab;
 231             ewitab           = 4*ewitab;
 232             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 233             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 234             felec            = qq00*rinv00*(rinvsq00-felec);
 235
 236             /* LENNARD-JONES DISPERSION/REPULSION */
 237
 238             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 239             vvdw6            = c6_00*rinvsix;
 240             vvdw12           = c12_00*rinvsix*rinvsix;
 241             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 242             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 243
 244             /* Update potential sums from outer loop */
 245             velecsum        += velec;
 246             vvdwsum         += vvdw;
 247
 248             fscal            = felec+fvdw;
 249
 250             /* Calculate temporary vectorial force */
 251             tx               = fscal*dx00;
 252             ty               = fscal*dy00;
 253             tz               = fscal*dz00;
 254
 255             /* Update vectorial force */
 256             fix0            += tx;
 257             fiy0            += ty;
 258             fiz0            += tz;
 259             f[j_coord_offset+DIM*0+XX] -= tx;
 260             f[j_coord_offset+DIM*0+YY] -= ty;
 261             f[j_coord_offset+DIM*0+ZZ] -= tz;
 262
 263             }
 264
 265             /**************************
 266              * CALCULATE INTERACTIONS *
 267              **************************/
 268
 269             if (rsq10<rcutoff2)
 270             {
 271
 272             r10              = rsq10*rinv10;
 273
 274             qq10             = iq1*jq0;
 275
 276             /* EWALD ELECTROSTATICS */
 277
 278             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 279             ewrt             = r10*ewtabscale;
 280             ewitab           = ewrt;
 281             eweps            = ewrt-ewitab;
 282             ewitab           = 4*ewitab;
 283             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 284             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 285             felec            = qq10*rinv10*(rinvsq10-felec);
 286
 287             /* Update potential sums from outer loop */
 288             velecsum        += velec;
 289
 290             fscal            = felec;
 291
 292             /* Calculate temporary vectorial force */
 293             tx               = fscal*dx10;
 294             ty               = fscal*dy10;
 295             tz               = fscal*dz10;
 296
 297             /* Update vectorial force */
 298             fix1            += tx;
 299             fiy1            += ty;
 300             fiz1            += tz;
 301             f[j_coord_offset+DIM*0+XX] -= tx;
 302             f[j_coord_offset+DIM*0+YY] -= ty;
 303             f[j_coord_offset+DIM*0+ZZ] -= tz;
 304
 305             }
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             if (rsq20<rcutoff2)
 312             {
 313
 314             r20              = rsq20*rinv20;
 315
 316             qq20             = iq2*jq0;
 317
 318             /* EWALD ELECTROSTATICS */
 319
 320             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 321             ewrt             = r20*ewtabscale;
 322             ewitab           = ewrt;
 323             eweps            = ewrt-ewitab;
 324             ewitab           = 4*ewitab;
 325             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 326             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 327             felec            = qq20*rinv20*(rinvsq20-felec);
 328
 329             /* Update potential sums from outer loop */
 330             velecsum        += velec;
 331
 332             fscal            = felec;
 333
 334             /* Calculate temporary vectorial force */
 335             tx               = fscal*dx20;
 336             ty               = fscal*dy20;
 337             tz               = fscal*dz20;
 338
 339             /* Update vectorial force */
 340             fix2            += tx;
 341             fiy2            += ty;
 342             fiz2            += tz;
 343             f[j_coord_offset+DIM*0+XX] -= tx;
 344             f[j_coord_offset+DIM*0+YY] -= ty;
 345             f[j_coord_offset+DIM*0+ZZ] -= tz;
 346
 347             }
 348
 349             /* Inner loop uses 143 flops */
 350         }
 351         /* End of innermost loop */
 352
 353         tx = ty = tz = 0;
 354         f[i_coord_offset+DIM*0+XX] += fix0;
 355         f[i_coord_offset+DIM*0+YY] += fiy0;
 356         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 357         tx                         += fix0;
 358         ty                         += fiy0;
 359         tz                         += fiz0;
 360         f[i_coord_offset+DIM*1+XX] += fix1;
 361         f[i_coord_offset+DIM*1+YY] += fiy1;
 362         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 363         tx                         += fix1;
 364         ty                         += fiy1;
 365         tz                         += fiz1;
 366         f[i_coord_offset+DIM*2+XX] += fix2;
 367         f[i_coord_offset+DIM*2+YY] += fiy2;
 368         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 369         tx                         += fix2;
 370         ty                         += fiy2;
 371         tz                         += fiz2;
 372         fshift[i_shift_offset+XX]  += tx;
 373         fshift[i_shift_offset+YY]  += ty;
 374         fshift[i_shift_offset+ZZ]  += tz;
 375
 376         ggid                        = gid[iidx];
 377         /* Update potential energies */
 378         kernel_data->energygrp_elec[ggid] += velecsum;
 379         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 380
 381         /* Increment number of inner iterations */
 382         inneriter                  += j_index_end - j_index_start;
 383
 384         /* Outer loop uses 32 flops */
 385     }
 386
 387     /* Increment number of outer iterations */
 388     outeriter        += nri;
 389
 390     /* Update outer/inner flops */
 391
 392     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*143);
 393 }
 394 /*
 395  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_c
 396  * Electrostatics interaction: Ewald
 397  * VdW interaction:            LennardJones
 398  * Geometry:                   Water3-Particle
 399  * Calculate force/pot:        Force
 400  */
 401 void
 402 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_c
 403                     (t_nblist                    * gmx_restrict       nlist,
 404                      rvec                        * gmx_restrict          xx,
 405                      rvec                        * gmx_restrict          ff,
 406                      t_forcerec                  * gmx_restrict          fr,
 407                      t_mdatoms                   * gmx_restrict     mdatoms,
 408                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 409                      t_nrnb                      * gmx_restrict        nrnb)
 410 {
 411     int              i_shift_offset,i_coord_offset,j_coord_offset;
 412     int              j_index_start,j_index_end;
 413     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 414     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 415     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 416     real             *shiftvec,*fshift,*x,*f;
 417     int              vdwioffset0;
 418     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 419     int              vdwioffset1;
 420     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 421     int              vdwioffset2;
 422     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 423     int              vdwjidx0;
 424     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 425     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 426     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 427     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 428     real             velec,felec,velecsum,facel,crf,krf,krf2;
 429     real             *charge;
 430     int              nvdwtype;
 431     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 432     int              *vdwtype;
 433     real             *vdwparam;
 434     int              ewitab;
 435     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 436     real             *ewtab;
 437
 438     x                = xx[0];
 439     f                = ff[0];
 440
 441     nri              = nlist->nri;
 442     iinr             = nlist->iinr;
 443     jindex           = nlist->jindex;
 444     jjnr             = nlist->jjnr;
 445     shiftidx         = nlist->shift;
 446     gid              = nlist->gid;
 447     shiftvec         = fr->shift_vec[0];
 448     fshift           = fr->fshift[0];
 449     facel            = fr->epsfac;
 450     charge           = mdatoms->chargeA;
 451     nvdwtype         = fr->ntype;
 452     vdwparam         = fr->nbfp;
 453     vdwtype          = mdatoms->typeA;
 454
 455     sh_ewald         = fr->ic->sh_ewald;
 456     ewtab            = fr->ic->tabq_coul_F;
 457     ewtabscale       = fr->ic->tabq_scale;
 458     ewtabhalfspace   = 0.5/ewtabscale;
 459
 460     /* Setup water-specific parameters */
 461     inr              = nlist->iinr[0];
 462     iq0              = facel*charge[inr+0];
 463     iq1              = facel*charge[inr+1];
 464     iq2              = facel*charge[inr+2];
 465     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 466
 467     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 468     rcutoff          = fr->rcoulomb;
 469     rcutoff2         = rcutoff*rcutoff;
 470
 471     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 472     rvdw             = fr->rvdw;
 473
 474     outeriter        = 0;
 475     inneriter        = 0;
 476
 477     /* Start outer loop over neighborlists */
 478     for(iidx=0; iidx<nri; iidx++)
 479     {
 480         /* Load shift vector for this list */
 481         i_shift_offset   = DIM*shiftidx[iidx];
 482         shX              = shiftvec[i_shift_offset+XX];
 483         shY              = shiftvec[i_shift_offset+YY];
 484         shZ              = shiftvec[i_shift_offset+ZZ];
 485
 486         /* Load limits for loop over neighbors */
 487         j_index_start    = jindex[iidx];
 488         j_index_end      = jindex[iidx+1];
 489
 490         /* Get outer coordinate index */
 491         inr              = iinr[iidx];
 492         i_coord_offset   = DIM*inr;
 493
 494         /* Load i particle coords and add shift vector */
 495         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 496         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 497         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 498         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 499         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 500         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 501         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 502         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 503         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 504
 505         fix0             = 0.0;
 506         fiy0             = 0.0;
 507         fiz0             = 0.0;
 508         fix1             = 0.0;
 509         fiy1             = 0.0;
 510         fiz1             = 0.0;
 511         fix2             = 0.0;
 512         fiy2             = 0.0;
 513         fiz2             = 0.0;
 514
 515         /* Start inner kernel loop */
 516         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 517         {
 518             /* Get j neighbor index, and coordinate index */
 519             jnr              = jjnr[jidx];
 520             j_coord_offset   = DIM*jnr;
 521
 522             /* load j atom coordinates */
 523             jx0              = x[j_coord_offset+DIM*0+XX];
 524             jy0              = x[j_coord_offset+DIM*0+YY];
 525             jz0              = x[j_coord_offset+DIM*0+ZZ];
 526
 527             /* Calculate displacement vector */
 528             dx00             = ix0 - jx0;
 529             dy00             = iy0 - jy0;
 530             dz00             = iz0 - jz0;
 531             dx10             = ix1 - jx0;
 532             dy10             = iy1 - jy0;
 533             dz10             = iz1 - jz0;
 534             dx20             = ix2 - jx0;
 535             dy20             = iy2 - jy0;
 536             dz20             = iz2 - jz0;
 537
 538             /* Calculate squared distance and things based on it */
 539             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 540             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 541             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 542
 543             rinv00           = gmx_invsqrt(rsq00);
 544             rinv10           = gmx_invsqrt(rsq10);
 545             rinv20           = gmx_invsqrt(rsq20);
 546
 547             rinvsq00         = rinv00*rinv00;
 548             rinvsq10         = rinv10*rinv10;
 549             rinvsq20         = rinv20*rinv20;
 550
 551             /* Load parameters for j particles */
 552             jq0              = charge[jnr+0];
 553             vdwjidx0         = 2*vdwtype[jnr+0];
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             if (rsq00<rcutoff2)
 560             {
 561
 562             r00              = rsq00*rinv00;
 563
 564             qq00             = iq0*jq0;
 565             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 566             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 567
 568             /* EWALD ELECTROSTATICS */
 569
 570             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 571             ewrt             = r00*ewtabscale;
 572             ewitab           = ewrt;
 573             eweps            = ewrt-ewitab;
 574             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 575             felec            = qq00*rinv00*(rinvsq00-felec);
 576
 577             /* LENNARD-JONES DISPERSION/REPULSION */
 578
 579             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 580             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 581
 582             fscal            = felec+fvdw;
 583
 584             /* Calculate temporary vectorial force */
 585             tx               = fscal*dx00;
 586             ty               = fscal*dy00;
 587             tz               = fscal*dz00;
 588
 589             /* Update vectorial force */
 590             fix0            += tx;
 591             fiy0            += ty;
 592             fiz0            += tz;
 593             f[j_coord_offset+DIM*0+XX] -= tx;
 594             f[j_coord_offset+DIM*0+YY] -= ty;
 595             f[j_coord_offset+DIM*0+ZZ] -= tz;
 596
 597             }
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             if (rsq10<rcutoff2)
 604             {
 605
 606             r10              = rsq10*rinv10;
 607
 608             qq10             = iq1*jq0;
 609
 610             /* EWALD ELECTROSTATICS */
 611
 612             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 613             ewrt             = r10*ewtabscale;
 614             ewitab           = ewrt;
 615             eweps            = ewrt-ewitab;
 616             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 617             felec            = qq10*rinv10*(rinvsq10-felec);
 618
 619             fscal            = felec;
 620
 621             /* Calculate temporary vectorial force */
 622             tx               = fscal*dx10;
 623             ty               = fscal*dy10;
 624             tz               = fscal*dz10;
 625
 626             /* Update vectorial force */
 627             fix1            += tx;
 628             fiy1            += ty;
 629             fiz1            += tz;
 630             f[j_coord_offset+DIM*0+XX] -= tx;
 631             f[j_coord_offset+DIM*0+YY] -= ty;
 632             f[j_coord_offset+DIM*0+ZZ] -= tz;
 633
 634             }
 635
 636             /**************************
 637              * CALCULATE INTERACTIONS *
 638              **************************/
 639
 640             if (rsq20<rcutoff2)
 641             {
 642
 643             r20              = rsq20*rinv20;
 644
 645             qq20             = iq2*jq0;
 646
 647             /* EWALD ELECTROSTATICS */
 648
 649             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 650             ewrt             = r20*ewtabscale;
 651             ewitab           = ewrt;
 652             eweps            = ewrt-ewitab;
 653             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 654             felec            = qq20*rinv20*(rinvsq20-felec);
 655
 656             fscal            = felec;
 657
 658             /* Calculate temporary vectorial force */
 659             tx               = fscal*dx20;
 660             ty               = fscal*dy20;
 661             tz               = fscal*dz20;
 662
 663             /* Update vectorial force */
 664             fix2            += tx;
 665             fiy2            += ty;
 666             fiz2            += tz;
 667             f[j_coord_offset+DIM*0+XX] -= tx;
 668             f[j_coord_offset+DIM*0+YY] -= ty;
 669             f[j_coord_offset+DIM*0+ZZ] -= tz;
 670
 671             }
 672
 673             /* Inner loop uses 109 flops */
 674         }
 675         /* End of innermost loop */
 676
 677         tx = ty = tz = 0;
 678         f[i_coord_offset+DIM*0+XX] += fix0;
 679         f[i_coord_offset+DIM*0+YY] += fiy0;
 680         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 681         tx                         += fix0;
 682         ty                         += fiy0;
 683         tz                         += fiz0;
 684         f[i_coord_offset+DIM*1+XX] += fix1;
 685         f[i_coord_offset+DIM*1+YY] += fiy1;
 686         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 687         tx                         += fix1;
 688         ty                         += fiy1;
 689         tz                         += fiz1;
 690         f[i_coord_offset+DIM*2+XX] += fix2;
 691         f[i_coord_offset+DIM*2+YY] += fiy2;
 692         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 693         tx                         += fix2;
 694         ty                         += fiy2;
 695         tz                         += fiz2;
 696         fshift[i_shift_offset+XX]  += tx;
 697         fshift[i_shift_offset+YY]  += ty;
 698         fshift[i_shift_offset+ZZ]  += tz;
 699
 700         /* Increment number of inner iterations */
 701         inneriter                  += j_index_end - j_index_start;
 702
 703         /* Outer loop uses 30 flops */
 704     }
 705
 706     /* Increment number of outer iterations */
 707     outeriter        += nri;
 708
 709     /* Update outer/inner flops */
 710
 711     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*109);
 712 }