src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwBham_GeomW3P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW3P1_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwBham_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      = 3*nvdwtype*vdwtype[inr+0];
 121
 122     outeriter        = 0;
 123     inneriter        = 0;
 124
 125     /* Start outer loop over neighborlists */
 126     for(iidx=0; iidx<nri; iidx++)
 127     {
 128         /* Load shift vector for this list */
 129         i_shift_offset   = DIM*shiftidx[iidx];
 130         shX              = shiftvec[i_shift_offset+XX];
 131         shY              = shiftvec[i_shift_offset+YY];
 132         shZ              = shiftvec[i_shift_offset+ZZ];
 133
 134         /* Load limits for loop over neighbors */
 135         j_index_start    = jindex[iidx];
 136         j_index_end      = jindex[iidx+1];
 137
 138         /* Get outer coordinate index */
 139         inr              = iinr[iidx];
 140         i_coord_offset   = DIM*inr;
 141
 142         /* Load i particle coords and add shift vector */
 143         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 144         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 145         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 146         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 147         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 148         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 149         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 150         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 151         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 152
 153         fix0             = 0.0;
 154         fiy0             = 0.0;
 155         fiz0             = 0.0;
 156         fix1             = 0.0;
 157         fiy1             = 0.0;
 158         fiz1             = 0.0;
 159         fix2             = 0.0;
 160         fiy2             = 0.0;
 161         fiz2             = 0.0;
 162
 163         /* Reset potential sums */
 164         velecsum         = 0.0;
 165         vvdwsum          = 0.0;
 166
 167         /* Start inner kernel loop */
 168         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 169         {
 170             /* Get j neighbor index, and coordinate index */
 171             jnr              = jjnr[jidx];
 172             j_coord_offset   = DIM*jnr;
 173
 174             /* load j atom coordinates */
 175             jx0              = x[j_coord_offset+DIM*0+XX];
 176             jy0              = x[j_coord_offset+DIM*0+YY];
 177             jz0              = x[j_coord_offset+DIM*0+ZZ];
 178
 179             /* Calculate displacement vector */
 180             dx00             = ix0 - jx0;
 181             dy00             = iy0 - jy0;
 182             dz00             = iz0 - jz0;
 183             dx10             = ix1 - jx0;
 184             dy10             = iy1 - jy0;
 185             dz10             = iz1 - jz0;
 186             dx20             = ix2 - jx0;
 187             dy20             = iy2 - jy0;
 188             dz20             = iz2 - jz0;
 189
 190             /* Calculate squared distance and things based on it */
 191             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 192             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 193             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 194
 195             rinv00           = gmx_invsqrt(rsq00);
 196             rinv10           = gmx_invsqrt(rsq10);
 197             rinv20           = gmx_invsqrt(rsq20);
 198
 199             rinvsq00         = rinv00*rinv00;
 200             rinvsq10         = rinv10*rinv10;
 201             rinvsq20         = rinv20*rinv20;
 202
 203             /* Load parameters for j particles */
 204             jq0              = charge[jnr+0];
 205             vdwjidx0         = 3*vdwtype[jnr+0];
 206
 207             /**************************
 208              * CALCULATE INTERACTIONS *
 209              **************************/
 210
 211             r00              = rsq00*rinv00;
 212
 213             qq00             = iq0*jq0;
 214             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 215             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 216             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 217
 218             /* EWALD ELECTROSTATICS */
 219
 220             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 221             ewrt             = r00*ewtabscale;
 222             ewitab           = ewrt;
 223             eweps            = ewrt-ewitab;
 224             ewitab           = 4*ewitab;
 225             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 226             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 227             felec            = qq00*rinv00*(rinvsq00-felec);
 228
 229             /* BUCKINGHAM DISPERSION/REPULSION */
 230             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 231             vvdw6            = c6_00*rinvsix;
 232             br               = cexp2_00*r00;
 233             vvdwexp          = cexp1_00*exp(-br);
 234             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 235             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 236
 237             /* Update potential sums from outer loop */
 238             velecsum        += velec;
 239             vvdwsum         += vvdw;
 240
 241             fscal            = felec+fvdw;
 242
 243             /* Calculate temporary vectorial force */
 244             tx               = fscal*dx00;
 245             ty               = fscal*dy00;
 246             tz               = fscal*dz00;
 247
 248             /* Update vectorial force */
 249             fix0            += tx;
 250             fiy0            += ty;
 251             fiz0            += tz;
 252             f[j_coord_offset+DIM*0+XX] -= tx;
 253             f[j_coord_offset+DIM*0+YY] -= ty;
 254             f[j_coord_offset+DIM*0+ZZ] -= tz;
 255
 256             /**************************
 257              * CALCULATE INTERACTIONS *
 258              **************************/
 259
 260             r10              = rsq10*rinv10;
 261
 262             qq10             = iq1*jq0;
 263
 264             /* EWALD ELECTROSTATICS */
 265
 266             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 267             ewrt             = r10*ewtabscale;
 268             ewitab           = ewrt;
 269             eweps            = ewrt-ewitab;
 270             ewitab           = 4*ewitab;
 271             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 272             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 273             felec            = qq10*rinv10*(rinvsq10-felec);
 274
 275             /* Update potential sums from outer loop */
 276             velecsum        += velec;
 277
 278             fscal            = felec;
 279
 280             /* Calculate temporary vectorial force */
 281             tx               = fscal*dx10;
 282             ty               = fscal*dy10;
 283             tz               = fscal*dz10;
 284
 285             /* Update vectorial force */
 286             fix1            += tx;
 287             fiy1            += ty;
 288             fiz1            += tz;
 289             f[j_coord_offset+DIM*0+XX] -= tx;
 290             f[j_coord_offset+DIM*0+YY] -= ty;
 291             f[j_coord_offset+DIM*0+ZZ] -= tz;
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             r20              = rsq20*rinv20;
 298
 299             qq20             = iq2*jq0;
 300
 301             /* EWALD ELECTROSTATICS */
 302
 303             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 304             ewrt             = r20*ewtabscale;
 305             ewitab           = ewrt;
 306             eweps            = ewrt-ewitab;
 307             ewitab           = 4*ewitab;
 308             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 309             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 310             felec            = qq20*rinv20*(rinvsq20-felec);
 311
 312             /* Update potential sums from outer loop */
 313             velecsum        += velec;
 314
 315             fscal            = felec;
 316
 317             /* Calculate temporary vectorial force */
 318             tx               = fscal*dx20;
 319             ty               = fscal*dy20;
 320             tz               = fscal*dz20;
 321
 322             /* Update vectorial force */
 323             fix2            += tx;
 324             fiy2            += ty;
 325             fiz2            += tz;
 326             f[j_coord_offset+DIM*0+XX] -= tx;
 327             f[j_coord_offset+DIM*0+YY] -= ty;
 328             f[j_coord_offset+DIM*0+ZZ] -= tz;
 329
 330             /* Inner loop uses 161 flops */
 331         }
 332         /* End of innermost loop */
 333
 334         tx = ty = tz = 0;
 335         f[i_coord_offset+DIM*0+XX] += fix0;
 336         f[i_coord_offset+DIM*0+YY] += fiy0;
 337         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 338         tx                         += fix0;
 339         ty                         += fiy0;
 340         tz                         += fiz0;
 341         f[i_coord_offset+DIM*1+XX] += fix1;
 342         f[i_coord_offset+DIM*1+YY] += fiy1;
 343         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 344         tx                         += fix1;
 345         ty                         += fiy1;
 346         tz                         += fiz1;
 347         f[i_coord_offset+DIM*2+XX] += fix2;
 348         f[i_coord_offset+DIM*2+YY] += fiy2;
 349         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 350         tx                         += fix2;
 351         ty                         += fiy2;
 352         tz                         += fiz2;
 353         fshift[i_shift_offset+XX]  += tx;
 354         fshift[i_shift_offset+YY]  += ty;
 355         fshift[i_shift_offset+ZZ]  += tz;
 356
 357         ggid                        = gid[iidx];
 358         /* Update potential energies */
 359         kernel_data->energygrp_elec[ggid] += velecsum;
 360         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 361
 362         /* Increment number of inner iterations */
 363         inneriter                  += j_index_end - j_index_start;
 364
 365         /* Outer loop uses 32 flops */
 366     }
 367
 368     /* Increment number of outer iterations */
 369     outeriter        += nri;
 370
 371     /* Update outer/inner flops */
 372
 373     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*161);
 374 }
 375 /*
 376  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW3P1_F_c
 377  * Electrostatics interaction: Ewald
 378  * VdW interaction:            Buckingham
 379  * Geometry:                   Water3-Particle
 380  * Calculate force/pot:        Force
 381  */
 382 void
 383 nb_kernel_ElecEw_VdwBham_GeomW3P1_F_c
 384                     (t_nblist                    * gmx_restrict       nlist,
 385                      rvec                        * gmx_restrict          xx,
 386                      rvec                        * gmx_restrict          ff,
 387                      t_forcerec                  * gmx_restrict          fr,
 388                      t_mdatoms                   * gmx_restrict     mdatoms,
 389                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 390                      t_nrnb                      * gmx_restrict        nrnb)
 391 {
 392     int              i_shift_offset,i_coord_offset,j_coord_offset;
 393     int              j_index_start,j_index_end;
 394     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 395     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 396     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 397     real             *shiftvec,*fshift,*x,*f;
 398     int              vdwioffset0;
 399     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 400     int              vdwioffset1;
 401     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 402     int              vdwioffset2;
 403     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 404     int              vdwjidx0;
 405     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 406     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 407     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 408     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 409     real             velec,felec,velecsum,facel,crf,krf,krf2;
 410     real             *charge;
 411     int              nvdwtype;
 412     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 413     int              *vdwtype;
 414     real             *vdwparam;
 415     int              ewitab;
 416     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 417     real             *ewtab;
 418
 419     x                = xx[0];
 420     f                = ff[0];
 421
 422     nri              = nlist->nri;
 423     iinr             = nlist->iinr;
 424     jindex           = nlist->jindex;
 425     jjnr             = nlist->jjnr;
 426     shiftidx         = nlist->shift;
 427     gid              = nlist->gid;
 428     shiftvec         = fr->shift_vec[0];
 429     fshift           = fr->fshift[0];
 430     facel            = fr->epsfac;
 431     charge           = mdatoms->chargeA;
 432     nvdwtype         = fr->ntype;
 433     vdwparam         = fr->nbfp;
 434     vdwtype          = mdatoms->typeA;
 435
 436     sh_ewald         = fr->ic->sh_ewald;
 437     ewtab            = fr->ic->tabq_coul_F;
 438     ewtabscale       = fr->ic->tabq_scale;
 439     ewtabhalfspace   = 0.5/ewtabscale;
 440
 441     /* Setup water-specific parameters */
 442     inr              = nlist->iinr[0];
 443     iq0              = facel*charge[inr+0];
 444     iq1              = facel*charge[inr+1];
 445     iq2              = facel*charge[inr+2];
 446     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 447
 448     outeriter        = 0;
 449     inneriter        = 0;
 450
 451     /* Start outer loop over neighborlists */
 452     for(iidx=0; iidx<nri; iidx++)
 453     {
 454         /* Load shift vector for this list */
 455         i_shift_offset   = DIM*shiftidx[iidx];
 456         shX              = shiftvec[i_shift_offset+XX];
 457         shY              = shiftvec[i_shift_offset+YY];
 458         shZ              = shiftvec[i_shift_offset+ZZ];
 459
 460         /* Load limits for loop over neighbors */
 461         j_index_start    = jindex[iidx];
 462         j_index_end      = jindex[iidx+1];
 463
 464         /* Get outer coordinate index */
 465         inr              = iinr[iidx];
 466         i_coord_offset   = DIM*inr;
 467
 468         /* Load i particle coords and add shift vector */
 469         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 470         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 471         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 472         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 473         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 474         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 475         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 476         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 477         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 478
 479         fix0             = 0.0;
 480         fiy0             = 0.0;
 481         fiz0             = 0.0;
 482         fix1             = 0.0;
 483         fiy1             = 0.0;
 484         fiz1             = 0.0;
 485         fix2             = 0.0;
 486         fiy2             = 0.0;
 487         fiz2             = 0.0;
 488
 489         /* Start inner kernel loop */
 490         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 491         {
 492             /* Get j neighbor index, and coordinate index */
 493             jnr              = jjnr[jidx];
 494             j_coord_offset   = DIM*jnr;
 495
 496             /* load j atom coordinates */
 497             jx0              = x[j_coord_offset+DIM*0+XX];
 498             jy0              = x[j_coord_offset+DIM*0+YY];
 499             jz0              = x[j_coord_offset+DIM*0+ZZ];
 500
 501             /* Calculate displacement vector */
 502             dx00             = ix0 - jx0;
 503             dy00             = iy0 - jy0;
 504             dz00             = iz0 - jz0;
 505             dx10             = ix1 - jx0;
 506             dy10             = iy1 - jy0;
 507             dz10             = iz1 - jz0;
 508             dx20             = ix2 - jx0;
 509             dy20             = iy2 - jy0;
 510             dz20             = iz2 - jz0;
 511
 512             /* Calculate squared distance and things based on it */
 513             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 514             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 515             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 516
 517             rinv00           = gmx_invsqrt(rsq00);
 518             rinv10           = gmx_invsqrt(rsq10);
 519             rinv20           = gmx_invsqrt(rsq20);
 520
 521             rinvsq00         = rinv00*rinv00;
 522             rinvsq10         = rinv10*rinv10;
 523             rinvsq20         = rinv20*rinv20;
 524
 525             /* Load parameters for j particles */
 526             jq0              = charge[jnr+0];
 527             vdwjidx0         = 3*vdwtype[jnr+0];
 528
 529             /**************************
 530              * CALCULATE INTERACTIONS *
 531              **************************/
 532
 533             r00              = rsq00*rinv00;
 534
 535             qq00             = iq0*jq0;
 536             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 537             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 538             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 539
 540             /* EWALD ELECTROSTATICS */
 541
 542             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 543             ewrt             = r00*ewtabscale;
 544             ewitab           = ewrt;
 545             eweps            = ewrt-ewitab;
 546             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 547             felec            = qq00*rinv00*(rinvsq00-felec);
 548
 549             /* BUCKINGHAM DISPERSION/REPULSION */
 550             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 551             vvdw6            = c6_00*rinvsix;
 552             br               = cexp2_00*r00;
 553             vvdwexp          = cexp1_00*exp(-br);
 554             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 555
 556             fscal            = felec+fvdw;
 557
 558             /* Calculate temporary vectorial force */
 559             tx               = fscal*dx00;
 560             ty               = fscal*dy00;
 561             tz               = fscal*dz00;
 562
 563             /* Update vectorial force */
 564             fix0            += tx;
 565             fiy0            += ty;
 566             fiz0            += tz;
 567             f[j_coord_offset+DIM*0+XX] -= tx;
 568             f[j_coord_offset+DIM*0+YY] -= ty;
 569             f[j_coord_offset+DIM*0+ZZ] -= tz;
 570
 571             /**************************
 572              * CALCULATE INTERACTIONS *
 573              **************************/
 574
 575             r10              = rsq10*rinv10;
 576
 577             qq10             = iq1*jq0;
 578
 579             /* EWALD ELECTROSTATICS */
 580
 581             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 582             ewrt             = r10*ewtabscale;
 583             ewitab           = ewrt;
 584             eweps            = ewrt-ewitab;
 585             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 586             felec            = qq10*rinv10*(rinvsq10-felec);
 587
 588             fscal            = felec;
 589
 590             /* Calculate temporary vectorial force */
 591             tx               = fscal*dx10;
 592             ty               = fscal*dy10;
 593             tz               = fscal*dz10;
 594
 595             /* Update vectorial force */
 596             fix1            += tx;
 597             fiy1            += ty;
 598             fiz1            += tz;
 599             f[j_coord_offset+DIM*0+XX] -= tx;
 600             f[j_coord_offset+DIM*0+YY] -= ty;
 601             f[j_coord_offset+DIM*0+ZZ] -= tz;
 602
 603             /**************************
 604              * CALCULATE INTERACTIONS *
 605              **************************/
 606
 607             r20              = rsq20*rinv20;
 608
 609             qq20             = iq2*jq0;
 610
 611             /* EWALD ELECTROSTATICS */
 612
 613             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 614             ewrt             = r20*ewtabscale;
 615             ewitab           = ewrt;
 616             eweps            = ewrt-ewitab;
 617             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 618             felec            = qq20*rinv20*(rinvsq20-felec);
 619
 620             fscal            = felec;
 621
 622             /* Calculate temporary vectorial force */
 623             tx               = fscal*dx20;
 624             ty               = fscal*dy20;
 625             tz               = fscal*dz20;
 626
 627             /* Update vectorial force */
 628             fix2            += tx;
 629             fiy2            += ty;
 630             fiz2            += tz;
 631             f[j_coord_offset+DIM*0+XX] -= tx;
 632             f[j_coord_offset+DIM*0+YY] -= ty;
 633             f[j_coord_offset+DIM*0+ZZ] -= tz;
 634
 635             /* Inner loop uses 137 flops */
 636         }
 637         /* End of innermost loop */
 638
 639         tx = ty = tz = 0;
 640         f[i_coord_offset+DIM*0+XX] += fix0;
 641         f[i_coord_offset+DIM*0+YY] += fiy0;
 642         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 643         tx                         += fix0;
 644         ty                         += fiy0;
 645         tz                         += fiz0;
 646         f[i_coord_offset+DIM*1+XX] += fix1;
 647         f[i_coord_offset+DIM*1+YY] += fiy1;
 648         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 649         tx                         += fix1;
 650         ty                         += fiy1;
 651         tz                         += fiz1;
 652         f[i_coord_offset+DIM*2+XX] += fix2;
 653         f[i_coord_offset+DIM*2+YY] += fiy2;
 654         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 655         tx                         += fix2;
 656         ty                         += fiy2;
 657         tz                         += fiz2;
 658         fshift[i_shift_offset+XX]  += tx;
 659         fshift[i_shift_offset+YY]  += ty;
 660         fshift[i_shift_offset+ZZ]  += tz;
 661
 662         /* Increment number of inner iterations */
 663         inneriter                  += j_index_end - j_index_start;
 664
 665         /* Outer loop uses 30 flops */
 666     }
 667
 668     /* Increment number of outer iterations */
 669     outeriter        += nri;
 670
 671     /* Update outer/inner flops */
 672
 673     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*137);
 674 }