src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69     int              nvdwtype;
  70     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  71     int              *vdwtype;
  72     real             *vdwparam;
  73     int              ewitab;
  74     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  75     real             *ewtab;
  76
  77     x                = xx[0];
  78     f                = ff[0];
  79
  80     nri              = nlist->nri;
  81     iinr             = nlist->iinr;
  82     jindex           = nlist->jindex;
  83     jjnr             = nlist->jjnr;
  84     shiftidx         = nlist->shift;
  85     gid              = nlist->gid;
  86     shiftvec         = fr->shift_vec[0];
  87     fshift           = fr->fshift[0];
  88     facel            = fr->epsfac;
  89     charge           = mdatoms->chargeA;
  90     nvdwtype         = fr->ntype;
  91     vdwparam         = fr->nbfp;
  92     vdwtype          = mdatoms->typeA;
  93
  94     sh_ewald         = fr->ic->sh_ewald;
  95     ewtab            = fr->ic->tabq_coul_FDV0;
  96     ewtabscale       = fr->ic->tabq_scale;
  97     ewtabhalfspace   = 0.5/ewtabscale;
  98
  99     /* Setup water-specific parameters */
 100     inr              = nlist->iinr[0];
 101     iq0              = facel*charge[inr+0];
 102     iq1              = facel*charge[inr+1];
 103     iq2              = facel*charge[inr+2];
 104     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 105
 106     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 107     rcutoff          = fr->rcoulomb;
 108     rcutoff2         = rcutoff*rcutoff;
 109
 110     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 111     rvdw             = fr->rvdw;
 112
 113     outeriter        = 0;
 114     inneriter        = 0;
 115
 116     /* Start outer loop over neighborlists */
 117     for(iidx=0; iidx<nri; iidx++)
 118     {
 119         /* Load shift vector for this list */
 120         i_shift_offset   = DIM*shiftidx[iidx];
 121         shX              = shiftvec[i_shift_offset+XX];
 122         shY              = shiftvec[i_shift_offset+YY];
 123         shZ              = shiftvec[i_shift_offset+ZZ];
 124
 125         /* Load limits for loop over neighbors */
 126         j_index_start    = jindex[iidx];
 127         j_index_end      = jindex[iidx+1];
 128
 129         /* Get outer coordinate index */
 130         inr              = iinr[iidx];
 131         i_coord_offset   = DIM*inr;
 132
 133         /* Load i particle coords and add shift vector */
 134         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 135         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 136         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 137         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 138         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 139         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 140         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 141         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 142         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 143
 144         fix0             = 0.0;
 145         fiy0             = 0.0;
 146         fiz0             = 0.0;
 147         fix1             = 0.0;
 148         fiy1             = 0.0;
 149         fiz1             = 0.0;
 150         fix2             = 0.0;
 151         fiy2             = 0.0;
 152         fiz2             = 0.0;
 153
 154         /* Reset potential sums */
 155         velecsum         = 0.0;
 156         vvdwsum          = 0.0;
 157
 158         /* Start inner kernel loop */
 159         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 160         {
 161             /* Get j neighbor index, and coordinate index */
 162             jnr              = jjnr[jidx];
 163             j_coord_offset   = DIM*jnr;
 164
 165             /* load j atom coordinates */
 166             jx0              = x[j_coord_offset+DIM*0+XX];
 167             jy0              = x[j_coord_offset+DIM*0+YY];
 168             jz0              = x[j_coord_offset+DIM*0+ZZ];
 169
 170             /* Calculate displacement vector */
 171             dx00             = ix0 - jx0;
 172             dy00             = iy0 - jy0;
 173             dz00             = iz0 - jz0;
 174             dx10             = ix1 - jx0;
 175             dy10             = iy1 - jy0;
 176             dz10             = iz1 - jz0;
 177             dx20             = ix2 - jx0;
 178             dy20             = iy2 - jy0;
 179             dz20             = iz2 - jz0;
 180
 181             /* Calculate squared distance and things based on it */
 182             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 183             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 184             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 185
 186             rinv00           = gmx_invsqrt(rsq00);
 187             rinv10           = gmx_invsqrt(rsq10);
 188             rinv20           = gmx_invsqrt(rsq20);
 189
 190             rinvsq00         = rinv00*rinv00;
 191             rinvsq10         = rinv10*rinv10;
 192             rinvsq20         = rinv20*rinv20;
 193
 194             /* Load parameters for j particles */
 195             jq0              = charge[jnr+0];
 196             vdwjidx0         = 2*vdwtype[jnr+0];
 197
 198             /**************************
 199              * CALCULATE INTERACTIONS *
 200              **************************/
 201
 202             if (rsq00<rcutoff2)
 203             {
 204
 205             r00              = rsq00*rinv00;
 206
 207             qq00             = iq0*jq0;
 208             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 209             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 210
 211             /* EWALD ELECTROSTATICS */
 212
 213             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 214             ewrt             = r00*ewtabscale;
 215             ewitab           = ewrt;
 216             eweps            = ewrt-ewitab;
 217             ewitab           = 4*ewitab;
 218             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 219             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 220             felec            = qq00*rinv00*(rinvsq00-felec);
 221
 222             /* LENNARD-JONES DISPERSION/REPULSION */
 223
 224             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 225             vvdw6            = c6_00*rinvsix;
 226             vvdw12           = c12_00*rinvsix*rinvsix;
 227             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 228             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 229
 230             /* Update potential sums from outer loop */
 231             velecsum        += velec;
 232             vvdwsum         += vvdw;
 233
 234             fscal            = felec+fvdw;
 235
 236             /* Calculate temporary vectorial force */
 237             tx               = fscal*dx00;
 238             ty               = fscal*dy00;
 239             tz               = fscal*dz00;
 240
 241             /* Update vectorial force */
 242             fix0            += tx;
 243             fiy0            += ty;
 244             fiz0            += tz;
 245             f[j_coord_offset+DIM*0+XX] -= tx;
 246             f[j_coord_offset+DIM*0+YY] -= ty;
 247             f[j_coord_offset+DIM*0+ZZ] -= tz;
 248
 249             }
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             if (rsq10<rcutoff2)
 256             {
 257
 258             r10              = rsq10*rinv10;
 259
 260             qq10             = iq1*jq0;
 261
 262             /* EWALD ELECTROSTATICS */
 263
 264             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 265             ewrt             = r10*ewtabscale;
 266             ewitab           = ewrt;
 267             eweps            = ewrt-ewitab;
 268             ewitab           = 4*ewitab;
 269             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 270             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 271             felec            = qq10*rinv10*(rinvsq10-felec);
 272
 273             /* Update potential sums from outer loop */
 274             velecsum        += velec;
 275
 276             fscal            = felec;
 277
 278             /* Calculate temporary vectorial force */
 279             tx               = fscal*dx10;
 280             ty               = fscal*dy10;
 281             tz               = fscal*dz10;
 282
 283             /* Update vectorial force */
 284             fix1            += tx;
 285             fiy1            += ty;
 286             fiz1            += tz;
 287             f[j_coord_offset+DIM*0+XX] -= tx;
 288             f[j_coord_offset+DIM*0+YY] -= ty;
 289             f[j_coord_offset+DIM*0+ZZ] -= tz;
 290
 291             }
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             if (rsq20<rcutoff2)
 298             {
 299
 300             r20              = rsq20*rinv20;
 301
 302             qq20             = iq2*jq0;
 303
 304             /* EWALD ELECTROSTATICS */
 305
 306             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 307             ewrt             = r20*ewtabscale;
 308             ewitab           = ewrt;
 309             eweps            = ewrt-ewitab;
 310             ewitab           = 4*ewitab;
 311             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 312             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 313             felec            = qq20*rinv20*(rinvsq20-felec);
 314
 315             /* Update potential sums from outer loop */
 316             velecsum        += velec;
 317
 318             fscal            = felec;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = fscal*dx20;
 322             ty               = fscal*dy20;
 323             tz               = fscal*dz20;
 324
 325             /* Update vectorial force */
 326             fix2            += tx;
 327             fiy2            += ty;
 328             fiz2            += tz;
 329             f[j_coord_offset+DIM*0+XX] -= tx;
 330             f[j_coord_offset+DIM*0+YY] -= ty;
 331             f[j_coord_offset+DIM*0+ZZ] -= tz;
 332
 333             }
 334
 335             /* Inner loop uses 143 flops */
 336         }
 337         /* End of innermost loop */
 338
 339         tx = ty = tz = 0;
 340         f[i_coord_offset+DIM*0+XX] += fix0;
 341         f[i_coord_offset+DIM*0+YY] += fiy0;
 342         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 343         tx                         += fix0;
 344         ty                         += fiy0;
 345         tz                         += fiz0;
 346         f[i_coord_offset+DIM*1+XX] += fix1;
 347         f[i_coord_offset+DIM*1+YY] += fiy1;
 348         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 349         tx                         += fix1;
 350         ty                         += fiy1;
 351         tz                         += fiz1;
 352         f[i_coord_offset+DIM*2+XX] += fix2;
 353         f[i_coord_offset+DIM*2+YY] += fiy2;
 354         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 355         tx                         += fix2;
 356         ty                         += fiy2;
 357         tz                         += fiz2;
 358         fshift[i_shift_offset+XX]  += tx;
 359         fshift[i_shift_offset+YY]  += ty;
 360         fshift[i_shift_offset+ZZ]  += tz;
 361
 362         ggid                        = gid[iidx];
 363         /* Update potential energies */
 364         kernel_data->energygrp_elec[ggid] += velecsum;
 365         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 366
 367         /* Increment number of inner iterations */
 368         inneriter                  += j_index_end - j_index_start;
 369
 370         /* Outer loop uses 32 flops */
 371     }
 372
 373     /* Increment number of outer iterations */
 374     outeriter        += nri;
 375
 376     /* Update outer/inner flops */
 377
 378     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*143);
 379 }
 380 /*
 381  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_c
 382  * Electrostatics interaction: Ewald
 383  * VdW interaction:            LennardJones
 384  * Geometry:                   Water3-Particle
 385  * Calculate force/pot:        Force
 386  */
 387 void
 388 nb_kernel_ElecEwSh_VdwLJSh_GeomW3P1_F_c
 389                     (t_nblist * gmx_restrict                nlist,
 390                      rvec * gmx_restrict                    xx,
 391                      rvec * gmx_restrict                    ff,
 392                      t_forcerec * gmx_restrict              fr,
 393                      t_mdatoms * gmx_restrict               mdatoms,
 394                      nb_kernel_data_t * gmx_restrict        kernel_data,
 395                      t_nrnb * gmx_restrict                  nrnb)
 396 {
 397     int              i_shift_offset,i_coord_offset,j_coord_offset;
 398     int              j_index_start,j_index_end;
 399     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 400     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 401     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 402     real             *shiftvec,*fshift,*x,*f;
 403     int              vdwioffset0;
 404     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 405     int              vdwioffset1;
 406     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 407     int              vdwioffset2;
 408     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 409     int              vdwjidx0;
 410     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 411     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 412     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 413     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 414     real             velec,felec,velecsum,facel,crf,krf,krf2;
 415     real             *charge;
 416     int              nvdwtype;
 417     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 418     int              *vdwtype;
 419     real             *vdwparam;
 420     int              ewitab;
 421     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 422     real             *ewtab;
 423
 424     x                = xx[0];
 425     f                = ff[0];
 426
 427     nri              = nlist->nri;
 428     iinr             = nlist->iinr;
 429     jindex           = nlist->jindex;
 430     jjnr             = nlist->jjnr;
 431     shiftidx         = nlist->shift;
 432     gid              = nlist->gid;
 433     shiftvec         = fr->shift_vec[0];
 434     fshift           = fr->fshift[0];
 435     facel            = fr->epsfac;
 436     charge           = mdatoms->chargeA;
 437     nvdwtype         = fr->ntype;
 438     vdwparam         = fr->nbfp;
 439     vdwtype          = mdatoms->typeA;
 440
 441     sh_ewald         = fr->ic->sh_ewald;
 442     ewtab            = fr->ic->tabq_coul_F;
 443     ewtabscale       = fr->ic->tabq_scale;
 444     ewtabhalfspace   = 0.5/ewtabscale;
 445
 446     /* Setup water-specific parameters */
 447     inr              = nlist->iinr[0];
 448     iq0              = facel*charge[inr+0];
 449     iq1              = facel*charge[inr+1];
 450     iq2              = facel*charge[inr+2];
 451     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 452
 453     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 454     rcutoff          = fr->rcoulomb;
 455     rcutoff2         = rcutoff*rcutoff;
 456
 457     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 458     rvdw             = fr->rvdw;
 459
 460     outeriter        = 0;
 461     inneriter        = 0;
 462
 463     /* Start outer loop over neighborlists */
 464     for(iidx=0; iidx<nri; iidx++)
 465     {
 466         /* Load shift vector for this list */
 467         i_shift_offset   = DIM*shiftidx[iidx];
 468         shX              = shiftvec[i_shift_offset+XX];
 469         shY              = shiftvec[i_shift_offset+YY];
 470         shZ              = shiftvec[i_shift_offset+ZZ];
 471
 472         /* Load limits for loop over neighbors */
 473         j_index_start    = jindex[iidx];
 474         j_index_end      = jindex[iidx+1];
 475
 476         /* Get outer coordinate index */
 477         inr              = iinr[iidx];
 478         i_coord_offset   = DIM*inr;
 479
 480         /* Load i particle coords and add shift vector */
 481         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 482         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 483         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 484         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 485         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 486         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 487         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 488         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 489         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 490
 491         fix0             = 0.0;
 492         fiy0             = 0.0;
 493         fiz0             = 0.0;
 494         fix1             = 0.0;
 495         fiy1             = 0.0;
 496         fiz1             = 0.0;
 497         fix2             = 0.0;
 498         fiy2             = 0.0;
 499         fiz2             = 0.0;
 500
 501         /* Start inner kernel loop */
 502         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 503         {
 504             /* Get j neighbor index, and coordinate index */
 505             jnr              = jjnr[jidx];
 506             j_coord_offset   = DIM*jnr;
 507
 508             /* load j atom coordinates */
 509             jx0              = x[j_coord_offset+DIM*0+XX];
 510             jy0              = x[j_coord_offset+DIM*0+YY];
 511             jz0              = x[j_coord_offset+DIM*0+ZZ];
 512
 513             /* Calculate displacement vector */
 514             dx00             = ix0 - jx0;
 515             dy00             = iy0 - jy0;
 516             dz00             = iz0 - jz0;
 517             dx10             = ix1 - jx0;
 518             dy10             = iy1 - jy0;
 519             dz10             = iz1 - jz0;
 520             dx20             = ix2 - jx0;
 521             dy20             = iy2 - jy0;
 522             dz20             = iz2 - jz0;
 523
 524             /* Calculate squared distance and things based on it */
 525             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 526             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 527             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 528
 529             rinv00           = gmx_invsqrt(rsq00);
 530             rinv10           = gmx_invsqrt(rsq10);
 531             rinv20           = gmx_invsqrt(rsq20);
 532
 533             rinvsq00         = rinv00*rinv00;
 534             rinvsq10         = rinv10*rinv10;
 535             rinvsq20         = rinv20*rinv20;
 536
 537             /* Load parameters for j particles */
 538             jq0              = charge[jnr+0];
 539             vdwjidx0         = 2*vdwtype[jnr+0];
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             if (rsq00<rcutoff2)
 546             {
 547
 548             r00              = rsq00*rinv00;
 549
 550             qq00             = iq0*jq0;
 551             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 552             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 553
 554             /* EWALD ELECTROSTATICS */
 555
 556             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 557             ewrt             = r00*ewtabscale;
 558             ewitab           = ewrt;
 559             eweps            = ewrt-ewitab;
 560             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 561             felec            = qq00*rinv00*(rinvsq00-felec);
 562
 563             /* LENNARD-JONES DISPERSION/REPULSION */
 564
 565             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 566             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 567
 568             fscal            = felec+fvdw;
 569
 570             /* Calculate temporary vectorial force */
 571             tx               = fscal*dx00;
 572             ty               = fscal*dy00;
 573             tz               = fscal*dz00;
 574
 575             /* Update vectorial force */
 576             fix0            += tx;
 577             fiy0            += ty;
 578             fiz0            += tz;
 579             f[j_coord_offset+DIM*0+XX] -= tx;
 580             f[j_coord_offset+DIM*0+YY] -= ty;
 581             f[j_coord_offset+DIM*0+ZZ] -= tz;
 582
 583             }
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             if (rsq10<rcutoff2)
 590             {
 591
 592             r10              = rsq10*rinv10;
 593
 594             qq10             = iq1*jq0;
 595
 596             /* EWALD ELECTROSTATICS */
 597
 598             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 599             ewrt             = r10*ewtabscale;
 600             ewitab           = ewrt;
 601             eweps            = ewrt-ewitab;
 602             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 603             felec            = qq10*rinv10*(rinvsq10-felec);
 604
 605             fscal            = felec;
 606
 607             /* Calculate temporary vectorial force */
 608             tx               = fscal*dx10;
 609             ty               = fscal*dy10;
 610             tz               = fscal*dz10;
 611
 612             /* Update vectorial force */
 613             fix1            += tx;
 614             fiy1            += ty;
 615             fiz1            += tz;
 616             f[j_coord_offset+DIM*0+XX] -= tx;
 617             f[j_coord_offset+DIM*0+YY] -= ty;
 618             f[j_coord_offset+DIM*0+ZZ] -= tz;
 619
 620             }
 621
 622             /**************************
 623              * CALCULATE INTERACTIONS *
 624              **************************/
 625
 626             if (rsq20<rcutoff2)
 627             {
 628
 629             r20              = rsq20*rinv20;
 630
 631             qq20             = iq2*jq0;
 632
 633             /* EWALD ELECTROSTATICS */
 634
 635             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 636             ewrt             = r20*ewtabscale;
 637             ewitab           = ewrt;
 638             eweps            = ewrt-ewitab;
 639             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 640             felec            = qq20*rinv20*(rinvsq20-felec);
 641
 642             fscal            = felec;
 643
 644             /* Calculate temporary vectorial force */
 645             tx               = fscal*dx20;
 646             ty               = fscal*dy20;
 647             tz               = fscal*dz20;
 648
 649             /* Update vectorial force */
 650             fix2            += tx;
 651             fiy2            += ty;
 652             fiz2            += tz;
 653             f[j_coord_offset+DIM*0+XX] -= tx;
 654             f[j_coord_offset+DIM*0+YY] -= ty;
 655             f[j_coord_offset+DIM*0+ZZ] -= tz;
 656
 657             }
 658
 659             /* Inner loop uses 109 flops */
 660         }
 661         /* End of innermost loop */
 662
 663         tx = ty = tz = 0;
 664         f[i_coord_offset+DIM*0+XX] += fix0;
 665         f[i_coord_offset+DIM*0+YY] += fiy0;
 666         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 667         tx                         += fix0;
 668         ty                         += fiy0;
 669         tz                         += fiz0;
 670         f[i_coord_offset+DIM*1+XX] += fix1;
 671         f[i_coord_offset+DIM*1+YY] += fiy1;
 672         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 673         tx                         += fix1;
 674         ty                         += fiy1;
 675         tz                         += fiz1;
 676         f[i_coord_offset+DIM*2+XX] += fix2;
 677         f[i_coord_offset+DIM*2+YY] += fiy2;
 678         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 679         tx                         += fix2;
 680         ty                         += fiy2;
 681         tz                         += fiz2;
 682         fshift[i_shift_offset+XX]  += tx;
 683         fshift[i_shift_offset+YY]  += ty;
 684         fshift[i_shift_offset+ZZ]  += tz;
 685
 686         /* Increment number of inner iterations */
 687         inneriter                  += j_index_end - j_index_start;
 688
 689         /* Outer loop uses 30 flops */
 690     }
 691
 692     /* Increment number of outer iterations */
 693     outeriter        += nri;
 694
 695     /* Update outer/inner flops */
 696
 697     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*109);
 698 }