src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwBham_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_ElecEw_VdwBham_GeomW3P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_VdwBham_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      = 3*nvdwtype*vdwtype[inr+0];
 105
 106     outeriter        = 0;
 107     inneriter        = 0;
 108
 109     /* Start outer loop over neighborlists */
 110     for(iidx=0; iidx<nri; iidx++)
 111     {
 112         /* Load shift vector for this list */
 113         i_shift_offset   = DIM*shiftidx[iidx];
 114         shX              = shiftvec[i_shift_offset+XX];
 115         shY              = shiftvec[i_shift_offset+YY];
 116         shZ              = shiftvec[i_shift_offset+ZZ];
 117
 118         /* Load limits for loop over neighbors */
 119         j_index_start    = jindex[iidx];
 120         j_index_end      = jindex[iidx+1];
 121
 122         /* Get outer coordinate index */
 123         inr              = iinr[iidx];
 124         i_coord_offset   = DIM*inr;
 125
 126         /* Load i particle coords and add shift vector */
 127         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 128         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 129         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 130         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 131         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 132         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 133         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 134         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 135         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 136
 137         fix0             = 0.0;
 138         fiy0             = 0.0;
 139         fiz0             = 0.0;
 140         fix1             = 0.0;
 141         fiy1             = 0.0;
 142         fiz1             = 0.0;
 143         fix2             = 0.0;
 144         fiy2             = 0.0;
 145         fiz2             = 0.0;
 146
 147         /* Reset potential sums */
 148         velecsum         = 0.0;
 149         vvdwsum          = 0.0;
 150
 151         /* Start inner kernel loop */
 152         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 153         {
 154             /* Get j neighbor index, and coordinate index */
 155             jnr              = jjnr[jidx];
 156             j_coord_offset   = DIM*jnr;
 157
 158             /* load j atom coordinates */
 159             jx0              = x[j_coord_offset+DIM*0+XX];
 160             jy0              = x[j_coord_offset+DIM*0+YY];
 161             jz0              = x[j_coord_offset+DIM*0+ZZ];
 162
 163             /* Calculate displacement vector */
 164             dx00             = ix0 - jx0;
 165             dy00             = iy0 - jy0;
 166             dz00             = iz0 - jz0;
 167             dx10             = ix1 - jx0;
 168             dy10             = iy1 - jy0;
 169             dz10             = iz1 - jz0;
 170             dx20             = ix2 - jx0;
 171             dy20             = iy2 - jy0;
 172             dz20             = iz2 - jz0;
 173
 174             /* Calculate squared distance and things based on it */
 175             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 176             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 177             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 178
 179             rinv00           = gmx_invsqrt(rsq00);
 180             rinv10           = gmx_invsqrt(rsq10);
 181             rinv20           = gmx_invsqrt(rsq20);
 182
 183             rinvsq00         = rinv00*rinv00;
 184             rinvsq10         = rinv10*rinv10;
 185             rinvsq20         = rinv20*rinv20;
 186
 187             /* Load parameters for j particles */
 188             jq0              = charge[jnr+0];
 189             vdwjidx0         = 3*vdwtype[jnr+0];
 190
 191             /**************************
 192              * CALCULATE INTERACTIONS *
 193              **************************/
 194
 195             r00              = rsq00*rinv00;
 196
 197             qq00             = iq0*jq0;
 198             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 199             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 200             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 201
 202             /* EWALD ELECTROSTATICS */
 203
 204             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 205             ewrt             = r00*ewtabscale;
 206             ewitab           = ewrt;
 207             eweps            = ewrt-ewitab;
 208             ewitab           = 4*ewitab;
 209             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 210             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 211             felec            = qq00*rinv00*(rinvsq00-felec);
 212
 213             /* BUCKINGHAM DISPERSION/REPULSION */
 214             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 215             vvdw6            = c6_00*rinvsix;
 216             br               = cexp2_00*r00;
 217             vvdwexp          = cexp1_00*exp(-br);
 218             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 219             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 220
 221             /* Update potential sums from outer loop */
 222             velecsum        += velec;
 223             vvdwsum         += vvdw;
 224
 225             fscal            = felec+fvdw;
 226
 227             /* Calculate temporary vectorial force */
 228             tx               = fscal*dx00;
 229             ty               = fscal*dy00;
 230             tz               = fscal*dz00;
 231
 232             /* Update vectorial force */
 233             fix0            += tx;
 234             fiy0            += ty;
 235             fiz0            += tz;
 236             f[j_coord_offset+DIM*0+XX] -= tx;
 237             f[j_coord_offset+DIM*0+YY] -= ty;
 238             f[j_coord_offset+DIM*0+ZZ] -= tz;
 239
 240             /**************************
 241              * CALCULATE INTERACTIONS *
 242              **************************/
 243
 244             r10              = rsq10*rinv10;
 245
 246             qq10             = iq1*jq0;
 247
 248             /* EWALD ELECTROSTATICS */
 249
 250             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 251             ewrt             = r10*ewtabscale;
 252             ewitab           = ewrt;
 253             eweps            = ewrt-ewitab;
 254             ewitab           = 4*ewitab;
 255             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 256             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 257             felec            = qq10*rinv10*(rinvsq10-felec);
 258
 259             /* Update potential sums from outer loop */
 260             velecsum        += velec;
 261
 262             fscal            = felec;
 263
 264             /* Calculate temporary vectorial force */
 265             tx               = fscal*dx10;
 266             ty               = fscal*dy10;
 267             tz               = fscal*dz10;
 268
 269             /* Update vectorial force */
 270             fix1            += tx;
 271             fiy1            += ty;
 272             fiz1            += tz;
 273             f[j_coord_offset+DIM*0+XX] -= tx;
 274             f[j_coord_offset+DIM*0+YY] -= ty;
 275             f[j_coord_offset+DIM*0+ZZ] -= tz;
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             r20              = rsq20*rinv20;
 282
 283             qq20             = iq2*jq0;
 284
 285             /* EWALD ELECTROSTATICS */
 286
 287             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 288             ewrt             = r20*ewtabscale;
 289             ewitab           = ewrt;
 290             eweps            = ewrt-ewitab;
 291             ewitab           = 4*ewitab;
 292             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 293             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 294             felec            = qq20*rinv20*(rinvsq20-felec);
 295
 296             /* Update potential sums from outer loop */
 297             velecsum        += velec;
 298
 299             fscal            = felec;
 300
 301             /* Calculate temporary vectorial force */
 302             tx               = fscal*dx20;
 303             ty               = fscal*dy20;
 304             tz               = fscal*dz20;
 305
 306             /* Update vectorial force */
 307             fix2            += tx;
 308             fiy2            += ty;
 309             fiz2            += tz;
 310             f[j_coord_offset+DIM*0+XX] -= tx;
 311             f[j_coord_offset+DIM*0+YY] -= ty;
 312             f[j_coord_offset+DIM*0+ZZ] -= tz;
 313
 314             /* Inner loop uses 161 flops */
 315         }
 316         /* End of innermost loop */
 317
 318         tx = ty = tz = 0;
 319         f[i_coord_offset+DIM*0+XX] += fix0;
 320         f[i_coord_offset+DIM*0+YY] += fiy0;
 321         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 322         tx                         += fix0;
 323         ty                         += fiy0;
 324         tz                         += fiz0;
 325         f[i_coord_offset+DIM*1+XX] += fix1;
 326         f[i_coord_offset+DIM*1+YY] += fiy1;
 327         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 328         tx                         += fix1;
 329         ty                         += fiy1;
 330         tz                         += fiz1;
 331         f[i_coord_offset+DIM*2+XX] += fix2;
 332         f[i_coord_offset+DIM*2+YY] += fiy2;
 333         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 334         tx                         += fix2;
 335         ty                         += fiy2;
 336         tz                         += fiz2;
 337         fshift[i_shift_offset+XX]  += tx;
 338         fshift[i_shift_offset+YY]  += ty;
 339         fshift[i_shift_offset+ZZ]  += tz;
 340
 341         ggid                        = gid[iidx];
 342         /* Update potential energies */
 343         kernel_data->energygrp_elec[ggid] += velecsum;
 344         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 345
 346         /* Increment number of inner iterations */
 347         inneriter                  += j_index_end - j_index_start;
 348
 349         /* Outer loop uses 32 flops */
 350     }
 351
 352     /* Increment number of outer iterations */
 353     outeriter        += nri;
 354
 355     /* Update outer/inner flops */
 356
 357     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*161);
 358 }
 359 /*
 360  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW3P1_F_c
 361  * Electrostatics interaction: Ewald
 362  * VdW interaction:            Buckingham
 363  * Geometry:                   Water3-Particle
 364  * Calculate force/pot:        Force
 365  */
 366 void
 367 nb_kernel_ElecEw_VdwBham_GeomW3P1_F_c
 368                     (t_nblist * gmx_restrict                nlist,
 369                      rvec * gmx_restrict                    xx,
 370                      rvec * gmx_restrict                    ff,
 371                      t_forcerec * gmx_restrict              fr,
 372                      t_mdatoms * gmx_restrict               mdatoms,
 373                      nb_kernel_data_t * gmx_restrict        kernel_data,
 374                      t_nrnb * gmx_restrict                  nrnb)
 375 {
 376     int              i_shift_offset,i_coord_offset,j_coord_offset;
 377     int              j_index_start,j_index_end;
 378     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 379     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 380     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 381     real             *shiftvec,*fshift,*x,*f;
 382     int              vdwioffset0;
 383     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 384     int              vdwioffset1;
 385     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 386     int              vdwioffset2;
 387     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 388     int              vdwjidx0;
 389     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 390     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 391     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 392     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 393     real             velec,felec,velecsum,facel,crf,krf,krf2;
 394     real             *charge;
 395     int              nvdwtype;
 396     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 397     int              *vdwtype;
 398     real             *vdwparam;
 399     int              ewitab;
 400     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 401     real             *ewtab;
 402
 403     x                = xx[0];
 404     f                = ff[0];
 405
 406     nri              = nlist->nri;
 407     iinr             = nlist->iinr;
 408     jindex           = nlist->jindex;
 409     jjnr             = nlist->jjnr;
 410     shiftidx         = nlist->shift;
 411     gid              = nlist->gid;
 412     shiftvec         = fr->shift_vec[0];
 413     fshift           = fr->fshift[0];
 414     facel            = fr->epsfac;
 415     charge           = mdatoms->chargeA;
 416     nvdwtype         = fr->ntype;
 417     vdwparam         = fr->nbfp;
 418     vdwtype          = mdatoms->typeA;
 419
 420     sh_ewald         = fr->ic->sh_ewald;
 421     ewtab            = fr->ic->tabq_coul_F;
 422     ewtabscale       = fr->ic->tabq_scale;
 423     ewtabhalfspace   = 0.5/ewtabscale;
 424
 425     /* Setup water-specific parameters */
 426     inr              = nlist->iinr[0];
 427     iq0              = facel*charge[inr+0];
 428     iq1              = facel*charge[inr+1];
 429     iq2              = facel*charge[inr+2];
 430     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 431
 432     outeriter        = 0;
 433     inneriter        = 0;
 434
 435     /* Start outer loop over neighborlists */
 436     for(iidx=0; iidx<nri; iidx++)
 437     {
 438         /* Load shift vector for this list */
 439         i_shift_offset   = DIM*shiftidx[iidx];
 440         shX              = shiftvec[i_shift_offset+XX];
 441         shY              = shiftvec[i_shift_offset+YY];
 442         shZ              = shiftvec[i_shift_offset+ZZ];
 443
 444         /* Load limits for loop over neighbors */
 445         j_index_start    = jindex[iidx];
 446         j_index_end      = jindex[iidx+1];
 447
 448         /* Get outer coordinate index */
 449         inr              = iinr[iidx];
 450         i_coord_offset   = DIM*inr;
 451
 452         /* Load i particle coords and add shift vector */
 453         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 454         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 455         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 456         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 457         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 458         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 459         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 460         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 461         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 462
 463         fix0             = 0.0;
 464         fiy0             = 0.0;
 465         fiz0             = 0.0;
 466         fix1             = 0.0;
 467         fiy1             = 0.0;
 468         fiz1             = 0.0;
 469         fix2             = 0.0;
 470         fiy2             = 0.0;
 471         fiz2             = 0.0;
 472
 473         /* Start inner kernel loop */
 474         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 475         {
 476             /* Get j neighbor index, and coordinate index */
 477             jnr              = jjnr[jidx];
 478             j_coord_offset   = DIM*jnr;
 479
 480             /* load j atom coordinates */
 481             jx0              = x[j_coord_offset+DIM*0+XX];
 482             jy0              = x[j_coord_offset+DIM*0+YY];
 483             jz0              = x[j_coord_offset+DIM*0+ZZ];
 484
 485             /* Calculate displacement vector */
 486             dx00             = ix0 - jx0;
 487             dy00             = iy0 - jy0;
 488             dz00             = iz0 - jz0;
 489             dx10             = ix1 - jx0;
 490             dy10             = iy1 - jy0;
 491             dz10             = iz1 - jz0;
 492             dx20             = ix2 - jx0;
 493             dy20             = iy2 - jy0;
 494             dz20             = iz2 - jz0;
 495
 496             /* Calculate squared distance and things based on it */
 497             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 498             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 499             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 500
 501             rinv00           = gmx_invsqrt(rsq00);
 502             rinv10           = gmx_invsqrt(rsq10);
 503             rinv20           = gmx_invsqrt(rsq20);
 504
 505             rinvsq00         = rinv00*rinv00;
 506             rinvsq10         = rinv10*rinv10;
 507             rinvsq20         = rinv20*rinv20;
 508
 509             /* Load parameters for j particles */
 510             jq0              = charge[jnr+0];
 511             vdwjidx0         = 3*vdwtype[jnr+0];
 512
 513             /**************************
 514              * CALCULATE INTERACTIONS *
 515              **************************/
 516
 517             r00              = rsq00*rinv00;
 518
 519             qq00             = iq0*jq0;
 520             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 521             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 522             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 523
 524             /* EWALD ELECTROSTATICS */
 525
 526             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 527             ewrt             = r00*ewtabscale;
 528             ewitab           = ewrt;
 529             eweps            = ewrt-ewitab;
 530             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 531             felec            = qq00*rinv00*(rinvsq00-felec);
 532
 533             /* BUCKINGHAM DISPERSION/REPULSION */
 534             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 535             vvdw6            = c6_00*rinvsix;
 536             br               = cexp2_00*r00;
 537             vvdwexp          = cexp1_00*exp(-br);
 538             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 539
 540             fscal            = felec+fvdw;
 541
 542             /* Calculate temporary vectorial force */
 543             tx               = fscal*dx00;
 544             ty               = fscal*dy00;
 545             tz               = fscal*dz00;
 546
 547             /* Update vectorial force */
 548             fix0            += tx;
 549             fiy0            += ty;
 550             fiz0            += tz;
 551             f[j_coord_offset+DIM*0+XX] -= tx;
 552             f[j_coord_offset+DIM*0+YY] -= ty;
 553             f[j_coord_offset+DIM*0+ZZ] -= tz;
 554
 555             /**************************
 556              * CALCULATE INTERACTIONS *
 557              **************************/
 558
 559             r10              = rsq10*rinv10;
 560
 561             qq10             = iq1*jq0;
 562
 563             /* EWALD ELECTROSTATICS */
 564
 565             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 566             ewrt             = r10*ewtabscale;
 567             ewitab           = ewrt;
 568             eweps            = ewrt-ewitab;
 569             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 570             felec            = qq10*rinv10*(rinvsq10-felec);
 571
 572             fscal            = felec;
 573
 574             /* Calculate temporary vectorial force */
 575             tx               = fscal*dx10;
 576             ty               = fscal*dy10;
 577             tz               = fscal*dz10;
 578
 579             /* Update vectorial force */
 580             fix1            += tx;
 581             fiy1            += ty;
 582             fiz1            += tz;
 583             f[j_coord_offset+DIM*0+XX] -= tx;
 584             f[j_coord_offset+DIM*0+YY] -= ty;
 585             f[j_coord_offset+DIM*0+ZZ] -= tz;
 586
 587             /**************************
 588              * CALCULATE INTERACTIONS *
 589              **************************/
 590
 591             r20              = rsq20*rinv20;
 592
 593             qq20             = iq2*jq0;
 594
 595             /* EWALD ELECTROSTATICS */
 596
 597             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 598             ewrt             = r20*ewtabscale;
 599             ewitab           = ewrt;
 600             eweps            = ewrt-ewitab;
 601             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 602             felec            = qq20*rinv20*(rinvsq20-felec);
 603
 604             fscal            = felec;
 605
 606             /* Calculate temporary vectorial force */
 607             tx               = fscal*dx20;
 608             ty               = fscal*dy20;
 609             tz               = fscal*dz20;
 610
 611             /* Update vectorial force */
 612             fix2            += tx;
 613             fiy2            += ty;
 614             fiz2            += tz;
 615             f[j_coord_offset+DIM*0+XX] -= tx;
 616             f[j_coord_offset+DIM*0+YY] -= ty;
 617             f[j_coord_offset+DIM*0+ZZ] -= tz;
 618
 619             /* Inner loop uses 137 flops */
 620         }
 621         /* End of innermost loop */
 622
 623         tx = ty = tz = 0;
 624         f[i_coord_offset+DIM*0+XX] += fix0;
 625         f[i_coord_offset+DIM*0+YY] += fiy0;
 626         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 627         tx                         += fix0;
 628         ty                         += fiy0;
 629         tz                         += fiz0;
 630         f[i_coord_offset+DIM*1+XX] += fix1;
 631         f[i_coord_offset+DIM*1+YY] += fiy1;
 632         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 633         tx                         += fix1;
 634         ty                         += fiy1;
 635         tz                         += fiz1;
 636         f[i_coord_offset+DIM*2+XX] += fix2;
 637         f[i_coord_offset+DIM*2+YY] += fiy2;
 638         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 639         tx                         += fix2;
 640         ty                         += fiy2;
 641         tz                         += fiz2;
 642         fshift[i_shift_offset+XX]  += tx;
 643         fshift[i_shift_offset+YY]  += ty;
 644         fshift[i_shift_offset+ZZ]  += tz;
 645
 646         /* Increment number of inner iterations */
 647         inneriter                  += j_index_end - j_index_start;
 648
 649         /* Outer loop uses 30 flops */
 650     }
 651
 652     /* Increment number of outer iterations */
 653     outeriter        += nri;
 654
 655     /* Update outer/inner flops */
 656
 657     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*137);
 658 }