src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_c
  49  * Electrostatics interaction: Coulomb
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water3-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCoul_VdwCSTab_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              vfitab;
  88     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  89     real             *vftab;
  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     vftab            = kernel_data->table_vdw->data;
 109     vftabscale       = kernel_data->table_vdw->scale;
 110
 111     /* Setup water-specific parameters */
 112     inr              = nlist->iinr[0];
 113     iq0              = facel*charge[inr+0];
 114     iq1              = facel*charge[inr+1];
 115     iq2              = facel*charge[inr+2];
 116     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 117
 118     outeriter        = 0;
 119     inneriter        = 0;
 120
 121     /* Start outer loop over neighborlists */
 122     for(iidx=0; iidx<nri; iidx++)
 123     {
 124         /* Load shift vector for this list */
 125         i_shift_offset   = DIM*shiftidx[iidx];
 126         shX              = shiftvec[i_shift_offset+XX];
 127         shY              = shiftvec[i_shift_offset+YY];
 128         shZ              = shiftvec[i_shift_offset+ZZ];
 129
 130         /* Load limits for loop over neighbors */
 131         j_index_start    = jindex[iidx];
 132         j_index_end      = jindex[iidx+1];
 133
 134         /* Get outer coordinate index */
 135         inr              = iinr[iidx];
 136         i_coord_offset   = DIM*inr;
 137
 138         /* Load i particle coords and add shift vector */
 139         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 140         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 141         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 142         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 143         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 144         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 145         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 146         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 147         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 148
 149         fix0             = 0.0;
 150         fiy0             = 0.0;
 151         fiz0             = 0.0;
 152         fix1             = 0.0;
 153         fiy1             = 0.0;
 154         fiz1             = 0.0;
 155         fix2             = 0.0;
 156         fiy2             = 0.0;
 157         fiz2             = 0.0;
 158
 159         /* Reset potential sums */
 160         velecsum         = 0.0;
 161         vvdwsum          = 0.0;
 162
 163         /* Start inner kernel loop */
 164         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 165         {
 166             /* Get j neighbor index, and coordinate index */
 167             jnr              = jjnr[jidx];
 168             j_coord_offset   = DIM*jnr;
 169
 170             /* load j atom coordinates */
 171             jx0              = x[j_coord_offset+DIM*0+XX];
 172             jy0              = x[j_coord_offset+DIM*0+YY];
 173             jz0              = x[j_coord_offset+DIM*0+ZZ];
 174
 175             /* Calculate displacement vector */
 176             dx00             = ix0 - jx0;
 177             dy00             = iy0 - jy0;
 178             dz00             = iz0 - jz0;
 179             dx10             = ix1 - jx0;
 180             dy10             = iy1 - jy0;
 181             dz10             = iz1 - jz0;
 182             dx20             = ix2 - jx0;
 183             dy20             = iy2 - jy0;
 184             dz20             = iz2 - jz0;
 185
 186             /* Calculate squared distance and things based on it */
 187             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 188             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 189             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 190
 191             rinv00           = gmx_invsqrt(rsq00);
 192             rinv10           = gmx_invsqrt(rsq10);
 193             rinv20           = gmx_invsqrt(rsq20);
 194
 195             rinvsq00         = rinv00*rinv00;
 196             rinvsq10         = rinv10*rinv10;
 197             rinvsq20         = rinv20*rinv20;
 198
 199             /* Load parameters for j particles */
 200             jq0              = charge[jnr+0];
 201             vdwjidx0         = 2*vdwtype[jnr+0];
 202
 203             /**************************
 204              * CALCULATE INTERACTIONS *
 205              **************************/
 206
 207             r00              = rsq00*rinv00;
 208
 209             qq00             = iq0*jq0;
 210             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 211             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 212
 213             /* Calculate table index by multiplying r with table scale and truncate to integer */
 214             rt               = r00*vftabscale;
 215             vfitab           = rt;
 216             vfeps            = rt-vfitab;
 217             vfitab           = 2*4*vfitab;
 218
 219             /* COULOMB ELECTROSTATICS */
 220             velec            = qq00*rinv00;
 221             felec            = velec*rinvsq00;
 222
 223             /* CUBIC SPLINE TABLE DISPERSION */
 224             vfitab          += 0;
 225             Y                = vftab[vfitab];
 226             F                = vftab[vfitab+1];
 227             Geps             = vfeps*vftab[vfitab+2];
 228             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 229             Fp               = F+Geps+Heps2;
 230             VV               = Y+vfeps*Fp;
 231             vvdw6            = c6_00*VV;
 232             FF               = Fp+Geps+2.0*Heps2;
 233             fvdw6            = c6_00*FF;
 234
 235             /* CUBIC SPLINE TABLE REPULSION */
 236             Y                = vftab[vfitab+4];
 237             F                = vftab[vfitab+5];
 238             Geps             = vfeps*vftab[vfitab+6];
 239             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 240             Fp               = F+Geps+Heps2;
 241             VV               = Y+vfeps*Fp;
 242             vvdw12           = c12_00*VV;
 243             FF               = Fp+Geps+2.0*Heps2;
 244             fvdw12           = c12_00*FF;
 245             vvdw             = vvdw12+vvdw6;
 246             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 247
 248             /* Update potential sums from outer loop */
 249             velecsum        += velec;
 250             vvdwsum         += vvdw;
 251
 252             fscal            = felec+fvdw;
 253
 254             /* Calculate temporary vectorial force */
 255             tx               = fscal*dx00;
 256             ty               = fscal*dy00;
 257             tz               = fscal*dz00;
 258
 259             /* Update vectorial force */
 260             fix0            += tx;
 261             fiy0            += ty;
 262             fiz0            += tz;
 263             f[j_coord_offset+DIM*0+XX] -= tx;
 264             f[j_coord_offset+DIM*0+YY] -= ty;
 265             f[j_coord_offset+DIM*0+ZZ] -= tz;
 266
 267             /**************************
 268              * CALCULATE INTERACTIONS *
 269              **************************/
 270
 271             qq10             = iq1*jq0;
 272
 273             /* COULOMB ELECTROSTATICS */
 274             velec            = qq10*rinv10;
 275             felec            = velec*rinvsq10;
 276
 277             /* Update potential sums from outer loop */
 278             velecsum        += velec;
 279
 280             fscal            = felec;
 281
 282             /* Calculate temporary vectorial force */
 283             tx               = fscal*dx10;
 284             ty               = fscal*dy10;
 285             tz               = fscal*dz10;
 286
 287             /* Update vectorial force */
 288             fix1            += tx;
 289             fiy1            += ty;
 290             fiz1            += tz;
 291             f[j_coord_offset+DIM*0+XX] -= tx;
 292             f[j_coord_offset+DIM*0+YY] -= ty;
 293             f[j_coord_offset+DIM*0+ZZ] -= tz;
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             qq20             = iq2*jq0;
 300
 301             /* COULOMB ELECTROSTATICS */
 302             velec            = qq20*rinv20;
 303             felec            = velec*rinvsq20;
 304
 305             /* Update potential sums from outer loop */
 306             velecsum        += velec;
 307
 308             fscal            = felec;
 309
 310             /* Calculate temporary vectorial force */
 311             tx               = fscal*dx20;
 312             ty               = fscal*dy20;
 313             tz               = fscal*dz20;
 314
 315             /* Update vectorial force */
 316             fix2            += tx;
 317             fiy2            += ty;
 318             fiz2            += tz;
 319             f[j_coord_offset+DIM*0+XX] -= tx;
 320             f[j_coord_offset+DIM*0+YY] -= ty;
 321             f[j_coord_offset+DIM*0+ZZ] -= tz;
 322
 323             /* Inner loop uses 118 flops */
 324         }
 325         /* End of innermost loop */
 326
 327         tx = ty = tz = 0;
 328         f[i_coord_offset+DIM*0+XX] += fix0;
 329         f[i_coord_offset+DIM*0+YY] += fiy0;
 330         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 331         tx                         += fix0;
 332         ty                         += fiy0;
 333         tz                         += fiz0;
 334         f[i_coord_offset+DIM*1+XX] += fix1;
 335         f[i_coord_offset+DIM*1+YY] += fiy1;
 336         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 337         tx                         += fix1;
 338         ty                         += fiy1;
 339         tz                         += fiz1;
 340         f[i_coord_offset+DIM*2+XX] += fix2;
 341         f[i_coord_offset+DIM*2+YY] += fiy2;
 342         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 343         tx                         += fix2;
 344         ty                         += fiy2;
 345         tz                         += fiz2;
 346         fshift[i_shift_offset+XX]  += tx;
 347         fshift[i_shift_offset+YY]  += ty;
 348         fshift[i_shift_offset+ZZ]  += tz;
 349
 350         ggid                        = gid[iidx];
 351         /* Update potential energies */
 352         kernel_data->energygrp_elec[ggid] += velecsum;
 353         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 354
 355         /* Increment number of inner iterations */
 356         inneriter                  += j_index_end - j_index_start;
 357
 358         /* Outer loop uses 32 flops */
 359     }
 360
 361     /* Increment number of outer iterations */
 362     outeriter        += nri;
 363
 364     /* Update outer/inner flops */
 365
 366     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*118);
 367 }
 368 /*
 369  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_c
 370  * Electrostatics interaction: Coulomb
 371  * VdW interaction:            CubicSplineTable
 372  * Geometry:                   Water3-Particle
 373  * Calculate force/pot:        Force
 374  */
 375 void
 376 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_c
 377                     (t_nblist                    * gmx_restrict       nlist,
 378                      rvec                        * gmx_restrict          xx,
 379                      rvec                        * gmx_restrict          ff,
 380                      t_forcerec                  * gmx_restrict          fr,
 381                      t_mdatoms                   * gmx_restrict     mdatoms,
 382                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 383                      t_nrnb                      * gmx_restrict        nrnb)
 384 {
 385     int              i_shift_offset,i_coord_offset,j_coord_offset;
 386     int              j_index_start,j_index_end;
 387     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 388     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 389     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 390     real             *shiftvec,*fshift,*x,*f;
 391     int              vdwioffset0;
 392     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 393     int              vdwioffset1;
 394     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 395     int              vdwioffset2;
 396     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 397     int              vdwjidx0;
 398     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 399     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 400     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 401     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 402     real             velec,felec,velecsum,facel,crf,krf,krf2;
 403     real             *charge;
 404     int              nvdwtype;
 405     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 406     int              *vdwtype;
 407     real             *vdwparam;
 408     int              vfitab;
 409     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 410     real             *vftab;
 411
 412     x                = xx[0];
 413     f                = ff[0];
 414
 415     nri              = nlist->nri;
 416     iinr             = nlist->iinr;
 417     jindex           = nlist->jindex;
 418     jjnr             = nlist->jjnr;
 419     shiftidx         = nlist->shift;
 420     gid              = nlist->gid;
 421     shiftvec         = fr->shift_vec[0];
 422     fshift           = fr->fshift[0];
 423     facel            = fr->epsfac;
 424     charge           = mdatoms->chargeA;
 425     nvdwtype         = fr->ntype;
 426     vdwparam         = fr->nbfp;
 427     vdwtype          = mdatoms->typeA;
 428
 429     vftab            = kernel_data->table_vdw->data;
 430     vftabscale       = kernel_data->table_vdw->scale;
 431
 432     /* Setup water-specific parameters */
 433     inr              = nlist->iinr[0];
 434     iq0              = facel*charge[inr+0];
 435     iq1              = facel*charge[inr+1];
 436     iq2              = facel*charge[inr+2];
 437     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 438
 439     outeriter        = 0;
 440     inneriter        = 0;
 441
 442     /* Start outer loop over neighborlists */
 443     for(iidx=0; iidx<nri; iidx++)
 444     {
 445         /* Load shift vector for this list */
 446         i_shift_offset   = DIM*shiftidx[iidx];
 447         shX              = shiftvec[i_shift_offset+XX];
 448         shY              = shiftvec[i_shift_offset+YY];
 449         shZ              = shiftvec[i_shift_offset+ZZ];
 450
 451         /* Load limits for loop over neighbors */
 452         j_index_start    = jindex[iidx];
 453         j_index_end      = jindex[iidx+1];
 454
 455         /* Get outer coordinate index */
 456         inr              = iinr[iidx];
 457         i_coord_offset   = DIM*inr;
 458
 459         /* Load i particle coords and add shift vector */
 460         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 461         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 462         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 463         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 464         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 465         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 466         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 467         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 468         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 469
 470         fix0             = 0.0;
 471         fiy0             = 0.0;
 472         fiz0             = 0.0;
 473         fix1             = 0.0;
 474         fiy1             = 0.0;
 475         fiz1             = 0.0;
 476         fix2             = 0.0;
 477         fiy2             = 0.0;
 478         fiz2             = 0.0;
 479
 480         /* Start inner kernel loop */
 481         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 482         {
 483             /* Get j neighbor index, and coordinate index */
 484             jnr              = jjnr[jidx];
 485             j_coord_offset   = DIM*jnr;
 486
 487             /* load j atom coordinates */
 488             jx0              = x[j_coord_offset+DIM*0+XX];
 489             jy0              = x[j_coord_offset+DIM*0+YY];
 490             jz0              = x[j_coord_offset+DIM*0+ZZ];
 491
 492             /* Calculate displacement vector */
 493             dx00             = ix0 - jx0;
 494             dy00             = iy0 - jy0;
 495             dz00             = iz0 - jz0;
 496             dx10             = ix1 - jx0;
 497             dy10             = iy1 - jy0;
 498             dz10             = iz1 - jz0;
 499             dx20             = ix2 - jx0;
 500             dy20             = iy2 - jy0;
 501             dz20             = iz2 - jz0;
 502
 503             /* Calculate squared distance and things based on it */
 504             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 505             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 506             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 507
 508             rinv00           = gmx_invsqrt(rsq00);
 509             rinv10           = gmx_invsqrt(rsq10);
 510             rinv20           = gmx_invsqrt(rsq20);
 511
 512             rinvsq00         = rinv00*rinv00;
 513             rinvsq10         = rinv10*rinv10;
 514             rinvsq20         = rinv20*rinv20;
 515
 516             /* Load parameters for j particles */
 517             jq0              = charge[jnr+0];
 518             vdwjidx0         = 2*vdwtype[jnr+0];
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             r00              = rsq00*rinv00;
 525
 526             qq00             = iq0*jq0;
 527             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 528             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 529
 530             /* Calculate table index by multiplying r with table scale and truncate to integer */
 531             rt               = r00*vftabscale;
 532             vfitab           = rt;
 533             vfeps            = rt-vfitab;
 534             vfitab           = 2*4*vfitab;
 535
 536             /* COULOMB ELECTROSTATICS */
 537             velec            = qq00*rinv00;
 538             felec            = velec*rinvsq00;
 539
 540             /* CUBIC SPLINE TABLE DISPERSION */
 541             vfitab          += 0;
 542             F                = vftab[vfitab+1];
 543             Geps             = vfeps*vftab[vfitab+2];
 544             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 545             Fp               = F+Geps+Heps2;
 546             FF               = Fp+Geps+2.0*Heps2;
 547             fvdw6            = c6_00*FF;
 548
 549             /* CUBIC SPLINE TABLE REPULSION */
 550             F                = vftab[vfitab+5];
 551             Geps             = vfeps*vftab[vfitab+6];
 552             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 553             Fp               = F+Geps+Heps2;
 554             FF               = Fp+Geps+2.0*Heps2;
 555             fvdw12           = c12_00*FF;
 556             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 557
 558             fscal            = felec+fvdw;
 559
 560             /* Calculate temporary vectorial force */
 561             tx               = fscal*dx00;
 562             ty               = fscal*dy00;
 563             tz               = fscal*dz00;
 564
 565             /* Update vectorial force */
 566             fix0            += tx;
 567             fiy0            += ty;
 568             fiz0            += tz;
 569             f[j_coord_offset+DIM*0+XX] -= tx;
 570             f[j_coord_offset+DIM*0+YY] -= ty;
 571             f[j_coord_offset+DIM*0+ZZ] -= tz;
 572
 573             /**************************
 574              * CALCULATE INTERACTIONS *
 575              **************************/
 576
 577             qq10             = iq1*jq0;
 578
 579             /* COULOMB ELECTROSTATICS */
 580             velec            = qq10*rinv10;
 581             felec            = velec*rinvsq10;
 582
 583             fscal            = felec;
 584
 585             /* Calculate temporary vectorial force */
 586             tx               = fscal*dx10;
 587             ty               = fscal*dy10;
 588             tz               = fscal*dz10;
 589
 590             /* Update vectorial force */
 591             fix1            += tx;
 592             fiy1            += ty;
 593             fiz1            += tz;
 594             f[j_coord_offset+DIM*0+XX] -= tx;
 595             f[j_coord_offset+DIM*0+YY] -= ty;
 596             f[j_coord_offset+DIM*0+ZZ] -= tz;
 597
 598             /**************************
 599              * CALCULATE INTERACTIONS *
 600              **************************/
 601
 602             qq20             = iq2*jq0;
 603
 604             /* COULOMB ELECTROSTATICS */
 605             velec            = qq20*rinv20;
 606             felec            = velec*rinvsq20;
 607
 608             fscal            = felec;
 609
 610             /* Calculate temporary vectorial force */
 611             tx               = fscal*dx20;
 612             ty               = fscal*dy20;
 613             tz               = fscal*dz20;
 614
 615             /* Update vectorial force */
 616             fix2            += tx;
 617             fiy2            += ty;
 618             fiz2            += tz;
 619             f[j_coord_offset+DIM*0+XX] -= tx;
 620             f[j_coord_offset+DIM*0+YY] -= ty;
 621             f[j_coord_offset+DIM*0+ZZ] -= tz;
 622
 623             /* Inner loop uses 107 flops */
 624         }
 625         /* End of innermost loop */
 626
 627         tx = ty = tz = 0;
 628         f[i_coord_offset+DIM*0+XX] += fix0;
 629         f[i_coord_offset+DIM*0+YY] += fiy0;
 630         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 631         tx                         += fix0;
 632         ty                         += fiy0;
 633         tz                         += fiz0;
 634         f[i_coord_offset+DIM*1+XX] += fix1;
 635         f[i_coord_offset+DIM*1+YY] += fiy1;
 636         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 637         tx                         += fix1;
 638         ty                         += fiy1;
 639         tz                         += fiz1;
 640         f[i_coord_offset+DIM*2+XX] += fix2;
 641         f[i_coord_offset+DIM*2+YY] += fiy2;
 642         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 643         tx                         += fix2;
 644         ty                         += fiy2;
 645         tz                         += fiz2;
 646         fshift[i_shift_offset+XX]  += tx;
 647         fshift[i_shift_offset+YY]  += ty;
 648         fshift[i_shift_offset+ZZ]  += tz;
 649
 650         /* Increment number of inner iterations */
 651         inneriter                  += j_index_end - j_index_start;
 652
 653         /* Outer loop uses 30 flops */
 654     }
 655
 656     /* Increment number of outer iterations */
 657     outeriter        += nri;
 658
 659     /* Update outer/inner flops */
 660
 661     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*107);
 662 }