src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwNone_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.
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3P1_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwNone_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              ewitab;
  86     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  87     real             *ewtab;
  88
  89     x                = xx[0];
  90     f                = ff[0];
  91
  92     nri              = nlist->nri;
  93     iinr             = nlist->iinr;
  94     jindex           = nlist->jindex;
  95     jjnr             = nlist->jjnr;
  96     shiftidx         = nlist->shift;
  97     gid              = nlist->gid;
  98     shiftvec         = fr->shift_vec[0];
  99     fshift           = fr->fshift[0];
 100     facel            = fr->epsfac;
 101     charge           = mdatoms->chargeA;
 102
 103     sh_ewald         = fr->ic->sh_ewald;
 104     ewtab            = fr->ic->tabq_coul_FDV0;
 105     ewtabscale       = fr->ic->tabq_scale;
 106     ewtabhalfspace   = 0.5/ewtabscale;
 107
 108     /* Setup water-specific parameters */
 109     inr              = nlist->iinr[0];
 110     iq0              = facel*charge[inr+0];
 111     iq1              = facel*charge[inr+1];
 112     iq2              = facel*charge[inr+2];
 113
 114     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 115     rcutoff          = fr->rcoulomb;
 116     rcutoff2         = rcutoff*rcutoff;
 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
 162         /* Start inner kernel loop */
 163         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 164         {
 165             /* Get j neighbor index, and coordinate index */
 166             jnr              = jjnr[jidx];
 167             j_coord_offset   = DIM*jnr;
 168
 169             /* load j atom coordinates */
 170             jx0              = x[j_coord_offset+DIM*0+XX];
 171             jy0              = x[j_coord_offset+DIM*0+YY];
 172             jz0              = x[j_coord_offset+DIM*0+ZZ];
 173
 174             /* Calculate displacement vector */
 175             dx00             = ix0 - jx0;
 176             dy00             = iy0 - jy0;
 177             dz00             = iz0 - jz0;
 178             dx10             = ix1 - jx0;
 179             dy10             = iy1 - jy0;
 180             dz10             = iz1 - jz0;
 181             dx20             = ix2 - jx0;
 182             dy20             = iy2 - jy0;
 183             dz20             = iz2 - jz0;
 184
 185             /* Calculate squared distance and things based on it */
 186             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 187             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 188             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 189
 190             rinv00           = gmx_invsqrt(rsq00);
 191             rinv10           = gmx_invsqrt(rsq10);
 192             rinv20           = gmx_invsqrt(rsq20);
 193
 194             rinvsq00         = rinv00*rinv00;
 195             rinvsq10         = rinv10*rinv10;
 196             rinvsq20         = rinv20*rinv20;
 197
 198             /* Load parameters for j particles */
 199             jq0              = charge[jnr+0];
 200
 201             /**************************
 202              * CALCULATE INTERACTIONS *
 203              **************************/
 204
 205             if (rsq00<rcutoff2)
 206             {
 207
 208             r00              = rsq00*rinv00;
 209
 210             qq00             = iq0*jq0;
 211
 212             /* EWALD ELECTROSTATICS */
 213
 214             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 215             ewrt             = r00*ewtabscale;
 216             ewitab           = ewrt;
 217             eweps            = ewrt-ewitab;
 218             ewitab           = 4*ewitab;
 219             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 220             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 221             felec            = qq00*rinv00*(rinvsq00-felec);
 222
 223             /* Update potential sums from outer loop */
 224             velecsum        += velec;
 225
 226             fscal            = felec;
 227
 228             /* Calculate temporary vectorial force */
 229             tx               = fscal*dx00;
 230             ty               = fscal*dy00;
 231             tz               = fscal*dz00;
 232
 233             /* Update vectorial force */
 234             fix0            += tx;
 235             fiy0            += ty;
 236             fiz0            += tz;
 237             f[j_coord_offset+DIM*0+XX] -= tx;
 238             f[j_coord_offset+DIM*0+YY] -= ty;
 239             f[j_coord_offset+DIM*0+ZZ] -= tz;
 240
 241             }
 242
 243             /**************************
 244              * CALCULATE INTERACTIONS *
 245              **************************/
 246
 247             if (rsq10<rcutoff2)
 248             {
 249
 250             r10              = rsq10*rinv10;
 251
 252             qq10             = iq1*jq0;
 253
 254             /* EWALD ELECTROSTATICS */
 255
 256             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 257             ewrt             = r10*ewtabscale;
 258             ewitab           = ewrt;
 259             eweps            = ewrt-ewitab;
 260             ewitab           = 4*ewitab;
 261             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 262             velec            = qq10*((rinv10-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 263             felec            = qq10*rinv10*(rinvsq10-felec);
 264
 265             /* Update potential sums from outer loop */
 266             velecsum        += velec;
 267
 268             fscal            = felec;
 269
 270             /* Calculate temporary vectorial force */
 271             tx               = fscal*dx10;
 272             ty               = fscal*dy10;
 273             tz               = fscal*dz10;
 274
 275             /* Update vectorial force */
 276             fix1            += tx;
 277             fiy1            += ty;
 278             fiz1            += tz;
 279             f[j_coord_offset+DIM*0+XX] -= tx;
 280             f[j_coord_offset+DIM*0+YY] -= ty;
 281             f[j_coord_offset+DIM*0+ZZ] -= tz;
 282
 283             }
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             if (rsq20<rcutoff2)
 290             {
 291
 292             r20              = rsq20*rinv20;
 293
 294             qq20             = iq2*jq0;
 295
 296             /* EWALD ELECTROSTATICS */
 297
 298             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 299             ewrt             = r20*ewtabscale;
 300             ewitab           = ewrt;
 301             eweps            = ewrt-ewitab;
 302             ewitab           = 4*ewitab;
 303             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 304             velec            = qq20*((rinv20-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 305             felec            = qq20*rinv20*(rinvsq20-felec);
 306
 307             /* Update potential sums from outer loop */
 308             velecsum        += velec;
 309
 310             fscal            = felec;
 311
 312             /* Calculate temporary vectorial force */
 313             tx               = fscal*dx20;
 314             ty               = fscal*dy20;
 315             tz               = fscal*dz20;
 316
 317             /* Update vectorial force */
 318             fix2            += tx;
 319             fiy2            += ty;
 320             fiz2            += tz;
 321             f[j_coord_offset+DIM*0+XX] -= tx;
 322             f[j_coord_offset+DIM*0+YY] -= ty;
 323             f[j_coord_offset+DIM*0+ZZ] -= tz;
 324
 325             }
 326
 327             /* Inner loop uses 126 flops */
 328         }
 329         /* End of innermost loop */
 330
 331         tx = ty = tz = 0;
 332         f[i_coord_offset+DIM*0+XX] += fix0;
 333         f[i_coord_offset+DIM*0+YY] += fiy0;
 334         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 335         tx                         += fix0;
 336         ty                         += fiy0;
 337         tz                         += fiz0;
 338         f[i_coord_offset+DIM*1+XX] += fix1;
 339         f[i_coord_offset+DIM*1+YY] += fiy1;
 340         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 341         tx                         += fix1;
 342         ty                         += fiy1;
 343         tz                         += fiz1;
 344         f[i_coord_offset+DIM*2+XX] += fix2;
 345         f[i_coord_offset+DIM*2+YY] += fiy2;
 346         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 347         tx                         += fix2;
 348         ty                         += fiy2;
 349         tz                         += fiz2;
 350         fshift[i_shift_offset+XX]  += tx;
 351         fshift[i_shift_offset+YY]  += ty;
 352         fshift[i_shift_offset+ZZ]  += tz;
 353
 354         ggid                        = gid[iidx];
 355         /* Update potential energies */
 356         kernel_data->energygrp_elec[ggid] += velecsum;
 357
 358         /* Increment number of inner iterations */
 359         inneriter                  += j_index_end - j_index_start;
 360
 361         /* Outer loop uses 31 flops */
 362     }
 363
 364     /* Increment number of outer iterations */
 365     outeriter        += nri;
 366
 367     /* Update outer/inner flops */
 368
 369     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*126);
 370 }
 371 /*
 372  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_c
 373  * Electrostatics interaction: Ewald
 374  * VdW interaction:            None
 375  * Geometry:                   Water3-Particle
 376  * Calculate force/pot:        Force
 377  */
 378 void
 379 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_c
 380                     (t_nblist                    * gmx_restrict       nlist,
 381                      rvec                        * gmx_restrict          xx,
 382                      rvec                        * gmx_restrict          ff,
 383                      t_forcerec                  * gmx_restrict          fr,
 384                      t_mdatoms                   * gmx_restrict     mdatoms,
 385                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 386                      t_nrnb                      * gmx_restrict        nrnb)
 387 {
 388     int              i_shift_offset,i_coord_offset,j_coord_offset;
 389     int              j_index_start,j_index_end;
 390     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 391     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 392     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 393     real             *shiftvec,*fshift,*x,*f;
 394     int              vdwioffset0;
 395     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 396     int              vdwioffset1;
 397     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 398     int              vdwioffset2;
 399     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 400     int              vdwjidx0;
 401     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 402     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 403     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 404     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 405     real             velec,felec,velecsum,facel,crf,krf,krf2;
 406     real             *charge;
 407     int              ewitab;
 408     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 409     real             *ewtab;
 410
 411     x                = xx[0];
 412     f                = ff[0];
 413
 414     nri              = nlist->nri;
 415     iinr             = nlist->iinr;
 416     jindex           = nlist->jindex;
 417     jjnr             = nlist->jjnr;
 418     shiftidx         = nlist->shift;
 419     gid              = nlist->gid;
 420     shiftvec         = fr->shift_vec[0];
 421     fshift           = fr->fshift[0];
 422     facel            = fr->epsfac;
 423     charge           = mdatoms->chargeA;
 424
 425     sh_ewald         = fr->ic->sh_ewald;
 426     ewtab            = fr->ic->tabq_coul_F;
 427     ewtabscale       = fr->ic->tabq_scale;
 428     ewtabhalfspace   = 0.5/ewtabscale;
 429
 430     /* Setup water-specific parameters */
 431     inr              = nlist->iinr[0];
 432     iq0              = facel*charge[inr+0];
 433     iq1              = facel*charge[inr+1];
 434     iq2              = facel*charge[inr+2];
 435
 436     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 437     rcutoff          = fr->rcoulomb;
 438     rcutoff2         = rcutoff*rcutoff;
 439
 440     outeriter        = 0;
 441     inneriter        = 0;
 442
 443     /* Start outer loop over neighborlists */
 444     for(iidx=0; iidx<nri; iidx++)
 445     {
 446         /* Load shift vector for this list */
 447         i_shift_offset   = DIM*shiftidx[iidx];
 448         shX              = shiftvec[i_shift_offset+XX];
 449         shY              = shiftvec[i_shift_offset+YY];
 450         shZ              = shiftvec[i_shift_offset+ZZ];
 451
 452         /* Load limits for loop over neighbors */
 453         j_index_start    = jindex[iidx];
 454         j_index_end      = jindex[iidx+1];
 455
 456         /* Get outer coordinate index */
 457         inr              = iinr[iidx];
 458         i_coord_offset   = DIM*inr;
 459
 460         /* Load i particle coords and add shift vector */
 461         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 462         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 463         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 464         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 465         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 466         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 467         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 468         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 469         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 470
 471         fix0             = 0.0;
 472         fiy0             = 0.0;
 473         fiz0             = 0.0;
 474         fix1             = 0.0;
 475         fiy1             = 0.0;
 476         fiz1             = 0.0;
 477         fix2             = 0.0;
 478         fiy2             = 0.0;
 479         fiz2             = 0.0;
 480
 481         /* Start inner kernel loop */
 482         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 483         {
 484             /* Get j neighbor index, and coordinate index */
 485             jnr              = jjnr[jidx];
 486             j_coord_offset   = DIM*jnr;
 487
 488             /* load j atom coordinates */
 489             jx0              = x[j_coord_offset+DIM*0+XX];
 490             jy0              = x[j_coord_offset+DIM*0+YY];
 491             jz0              = x[j_coord_offset+DIM*0+ZZ];
 492
 493             /* Calculate displacement vector */
 494             dx00             = ix0 - jx0;
 495             dy00             = iy0 - jy0;
 496             dz00             = iz0 - jz0;
 497             dx10             = ix1 - jx0;
 498             dy10             = iy1 - jy0;
 499             dz10             = iz1 - jz0;
 500             dx20             = ix2 - jx0;
 501             dy20             = iy2 - jy0;
 502             dz20             = iz2 - jz0;
 503
 504             /* Calculate squared distance and things based on it */
 505             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 506             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 507             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 508
 509             rinv00           = gmx_invsqrt(rsq00);
 510             rinv10           = gmx_invsqrt(rsq10);
 511             rinv20           = gmx_invsqrt(rsq20);
 512
 513             rinvsq00         = rinv00*rinv00;
 514             rinvsq10         = rinv10*rinv10;
 515             rinvsq20         = rinv20*rinv20;
 516
 517             /* Load parameters for j particles */
 518             jq0              = charge[jnr+0];
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             if (rsq00<rcutoff2)
 525             {
 526
 527             r00              = rsq00*rinv00;
 528
 529             qq00             = iq0*jq0;
 530
 531             /* EWALD ELECTROSTATICS */
 532
 533             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 534             ewrt             = r00*ewtabscale;
 535             ewitab           = ewrt;
 536             eweps            = ewrt-ewitab;
 537             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 538             felec            = qq00*rinv00*(rinvsq00-felec);
 539
 540             fscal            = felec;
 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
 557             /**************************
 558              * CALCULATE INTERACTIONS *
 559              **************************/
 560
 561             if (rsq10<rcutoff2)
 562             {
 563
 564             r10              = rsq10*rinv10;
 565
 566             qq10             = iq1*jq0;
 567
 568             /* EWALD ELECTROSTATICS */
 569
 570             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 571             ewrt             = r10*ewtabscale;
 572             ewitab           = ewrt;
 573             eweps            = ewrt-ewitab;
 574             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 575             felec            = qq10*rinv10*(rinvsq10-felec);
 576
 577             fscal            = felec;
 578
 579             /* Calculate temporary vectorial force */
 580             tx               = fscal*dx10;
 581             ty               = fscal*dy10;
 582             tz               = fscal*dz10;
 583
 584             /* Update vectorial force */
 585             fix1            += tx;
 586             fiy1            += ty;
 587             fiz1            += tz;
 588             f[j_coord_offset+DIM*0+XX] -= tx;
 589             f[j_coord_offset+DIM*0+YY] -= ty;
 590             f[j_coord_offset+DIM*0+ZZ] -= tz;
 591
 592             }
 593
 594             /**************************
 595              * CALCULATE INTERACTIONS *
 596              **************************/
 597
 598             if (rsq20<rcutoff2)
 599             {
 600
 601             r20              = rsq20*rinv20;
 602
 603             qq20             = iq2*jq0;
 604
 605             /* EWALD ELECTROSTATICS */
 606
 607             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 608             ewrt             = r20*ewtabscale;
 609             ewitab           = ewrt;
 610             eweps            = ewrt-ewitab;
 611             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 612             felec            = qq20*rinv20*(rinvsq20-felec);
 613
 614             fscal            = felec;
 615
 616             /* Calculate temporary vectorial force */
 617             tx               = fscal*dx20;
 618             ty               = fscal*dy20;
 619             tz               = fscal*dz20;
 620
 621             /* Update vectorial force */
 622             fix2            += tx;
 623             fiy2            += ty;
 624             fiz2            += tz;
 625             f[j_coord_offset+DIM*0+XX] -= tx;
 626             f[j_coord_offset+DIM*0+YY] -= ty;
 627             f[j_coord_offset+DIM*0+ZZ] -= tz;
 628
 629             }
 630
 631             /* Inner loop uses 102 flops */
 632         }
 633         /* End of innermost loop */
 634
 635         tx = ty = tz = 0;
 636         f[i_coord_offset+DIM*0+XX] += fix0;
 637         f[i_coord_offset+DIM*0+YY] += fiy0;
 638         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 639         tx                         += fix0;
 640         ty                         += fiy0;
 641         tz                         += fiz0;
 642         f[i_coord_offset+DIM*1+XX] += fix1;
 643         f[i_coord_offset+DIM*1+YY] += fiy1;
 644         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 645         tx                         += fix1;
 646         ty                         += fiy1;
 647         tz                         += fiz1;
 648         f[i_coord_offset+DIM*2+XX] += fix2;
 649         f[i_coord_offset+DIM*2+YY] += fiy2;
 650         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 651         tx                         += fix2;
 652         ty                         += fiy2;
 653         tz                         += fiz2;
 654         fshift[i_shift_offset+XX]  += tx;
 655         fshift[i_shift_offset+YY]  += ty;
 656         fshift[i_shift_offset+ZZ]  += tz;
 657
 658         /* Increment number of inner iterations */
 659         inneriter                  += j_index_end - j_index_start;
 660
 661         /* Outer loop uses 30 flops */
 662     }
 663
 664     /* Increment number of outer iterations */
 665     outeriter        += nri;
 666
 667     /* Update outer/inner flops */
 668
 669     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*102);
 670 }