src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwBham_GeomW3W3_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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW3W3_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEw_VdwBham_GeomW3W3_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     int              vdwjidx1;
  79     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2;
  81     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  84     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  85     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  86     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  87     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  88     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  89     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  90     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     int              ewitab;
  98     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  99     real             *ewtab;
 100
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = fr->epsfac;
 113     charge           = mdatoms->chargeA;
 114     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     sh_ewald         = fr->ic->sh_ewald;
 119     ewtab            = fr->ic->tabq_coul_FDV0;
 120     ewtabscale       = fr->ic->tabq_scale;
 121     ewtabhalfspace   = 0.5/ewtabscale;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq0              = facel*charge[inr+0];
 126     iq1              = facel*charge[inr+1];
 127     iq2              = facel*charge[inr+2];
 128     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 129
 130     jq0              = charge[inr+0];
 131     jq1              = charge[inr+1];
 132     jq2              = charge[inr+2];
 133     vdwjidx0         = 3*vdwtype[inr+0];
 134     qq00             = iq0*jq0;
 135     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 136     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 137     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 138     qq01             = iq0*jq1;
 139     qq02             = iq0*jq2;
 140     qq10             = iq1*jq0;
 141     qq11             = iq1*jq1;
 142     qq12             = iq1*jq2;
 143     qq20             = iq2*jq0;
 144     qq21             = iq2*jq1;
 145     qq22             = iq2*jq2;
 146
 147     outeriter        = 0;
 148     inneriter        = 0;
 149
 150     /* Start outer loop over neighborlists */
 151     for(iidx=0; iidx<nri; iidx++)
 152     {
 153         /* Load shift vector for this list */
 154         i_shift_offset   = DIM*shiftidx[iidx];
 155         shX              = shiftvec[i_shift_offset+XX];
 156         shY              = shiftvec[i_shift_offset+YY];
 157         shZ              = shiftvec[i_shift_offset+ZZ];
 158
 159         /* Load limits for loop over neighbors */
 160         j_index_start    = jindex[iidx];
 161         j_index_end      = jindex[iidx+1];
 162
 163         /* Get outer coordinate index */
 164         inr              = iinr[iidx];
 165         i_coord_offset   = DIM*inr;
 166
 167         /* Load i particle coords and add shift vector */
 168         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 169         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 170         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 171         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 172         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 173         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 174         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 175         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 176         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 177
 178         fix0             = 0.0;
 179         fiy0             = 0.0;
 180         fiz0             = 0.0;
 181         fix1             = 0.0;
 182         fiy1             = 0.0;
 183         fiz1             = 0.0;
 184         fix2             = 0.0;
 185         fiy2             = 0.0;
 186         fiz2             = 0.0;
 187
 188         /* Reset potential sums */
 189         velecsum         = 0.0;
 190         vvdwsum          = 0.0;
 191
 192         /* Start inner kernel loop */
 193         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 194         {
 195             /* Get j neighbor index, and coordinate index */
 196             jnr              = jjnr[jidx];
 197             j_coord_offset   = DIM*jnr;
 198
 199             /* load j atom coordinates */
 200             jx0              = x[j_coord_offset+DIM*0+XX];
 201             jy0              = x[j_coord_offset+DIM*0+YY];
 202             jz0              = x[j_coord_offset+DIM*0+ZZ];
 203             jx1              = x[j_coord_offset+DIM*1+XX];
 204             jy1              = x[j_coord_offset+DIM*1+YY];
 205             jz1              = x[j_coord_offset+DIM*1+ZZ];
 206             jx2              = x[j_coord_offset+DIM*2+XX];
 207             jy2              = x[j_coord_offset+DIM*2+YY];
 208             jz2              = x[j_coord_offset+DIM*2+ZZ];
 209
 210             /* Calculate displacement vector */
 211             dx00             = ix0 - jx0;
 212             dy00             = iy0 - jy0;
 213             dz00             = iz0 - jz0;
 214             dx01             = ix0 - jx1;
 215             dy01             = iy0 - jy1;
 216             dz01             = iz0 - jz1;
 217             dx02             = ix0 - jx2;
 218             dy02             = iy0 - jy2;
 219             dz02             = iz0 - jz2;
 220             dx10             = ix1 - jx0;
 221             dy10             = iy1 - jy0;
 222             dz10             = iz1 - jz0;
 223             dx11             = ix1 - jx1;
 224             dy11             = iy1 - jy1;
 225             dz11             = iz1 - jz1;
 226             dx12             = ix1 - jx2;
 227             dy12             = iy1 - jy2;
 228             dz12             = iz1 - jz2;
 229             dx20             = ix2 - jx0;
 230             dy20             = iy2 - jy0;
 231             dz20             = iz2 - jz0;
 232             dx21             = ix2 - jx1;
 233             dy21             = iy2 - jy1;
 234             dz21             = iz2 - jz1;
 235             dx22             = ix2 - jx2;
 236             dy22             = iy2 - jy2;
 237             dz22             = iz2 - jz2;
 238
 239             /* Calculate squared distance and things based on it */
 240             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 241             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 242             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 243             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 244             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 245             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 246             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 247             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 248             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 249
 250             rinv00           = gmx_invsqrt(rsq00);
 251             rinv01           = gmx_invsqrt(rsq01);
 252             rinv02           = gmx_invsqrt(rsq02);
 253             rinv10           = gmx_invsqrt(rsq10);
 254             rinv11           = gmx_invsqrt(rsq11);
 255             rinv12           = gmx_invsqrt(rsq12);
 256             rinv20           = gmx_invsqrt(rsq20);
 257             rinv21           = gmx_invsqrt(rsq21);
 258             rinv22           = gmx_invsqrt(rsq22);
 259
 260             rinvsq00         = rinv00*rinv00;
 261             rinvsq01         = rinv01*rinv01;
 262             rinvsq02         = rinv02*rinv02;
 263             rinvsq10         = rinv10*rinv10;
 264             rinvsq11         = rinv11*rinv11;
 265             rinvsq12         = rinv12*rinv12;
 266             rinvsq20         = rinv20*rinv20;
 267             rinvsq21         = rinv21*rinv21;
 268             rinvsq22         = rinv22*rinv22;
 269
 270             /**************************
 271              * CALCULATE INTERACTIONS *
 272              **************************/
 273
 274             r00              = rsq00*rinv00;
 275
 276             /* EWALD ELECTROSTATICS */
 277
 278             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 279             ewrt             = r00*ewtabscale;
 280             ewitab           = ewrt;
 281             eweps            = ewrt-ewitab;
 282             ewitab           = 4*ewitab;
 283             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 284             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 285             felec            = qq00*rinv00*(rinvsq00-felec);
 286
 287             /* BUCKINGHAM DISPERSION/REPULSION */
 288             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 289             vvdw6            = c6_00*rinvsix;
 290             br               = cexp2_00*r00;
 291             vvdwexp          = cexp1_00*exp(-br);
 292             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 293             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 294
 295             /* Update potential sums from outer loop */
 296             velecsum        += velec;
 297             vvdwsum         += vvdw;
 298
 299             fscal            = felec+fvdw;
 300
 301             /* Calculate temporary vectorial force */
 302             tx               = fscal*dx00;
 303             ty               = fscal*dy00;
 304             tz               = fscal*dz00;
 305
 306             /* Update vectorial force */
 307             fix0            += tx;
 308             fiy0            += ty;
 309             fiz0            += 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             /**************************
 315              * CALCULATE INTERACTIONS *
 316              **************************/
 317
 318             r01              = rsq01*rinv01;
 319
 320             /* EWALD ELECTROSTATICS */
 321
 322             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 323             ewrt             = r01*ewtabscale;
 324             ewitab           = ewrt;
 325             eweps            = ewrt-ewitab;
 326             ewitab           = 4*ewitab;
 327             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 328             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 329             felec            = qq01*rinv01*(rinvsq01-felec);
 330
 331             /* Update potential sums from outer loop */
 332             velecsum        += velec;
 333
 334             fscal            = felec;
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = fscal*dx01;
 338             ty               = fscal*dy01;
 339             tz               = fscal*dz01;
 340
 341             /* Update vectorial force */
 342             fix0            += tx;
 343             fiy0            += ty;
 344             fiz0            += tz;
 345             f[j_coord_offset+DIM*1+XX] -= tx;
 346             f[j_coord_offset+DIM*1+YY] -= ty;
 347             f[j_coord_offset+DIM*1+ZZ] -= tz;
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             r02              = rsq02*rinv02;
 354
 355             /* EWALD ELECTROSTATICS */
 356
 357             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 358             ewrt             = r02*ewtabscale;
 359             ewitab           = ewrt;
 360             eweps            = ewrt-ewitab;
 361             ewitab           = 4*ewitab;
 362             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 363             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 364             felec            = qq02*rinv02*(rinvsq02-felec);
 365
 366             /* Update potential sums from outer loop */
 367             velecsum        += velec;
 368
 369             fscal            = felec;
 370
 371             /* Calculate temporary vectorial force */
 372             tx               = fscal*dx02;
 373             ty               = fscal*dy02;
 374             tz               = fscal*dz02;
 375
 376             /* Update vectorial force */
 377             fix0            += tx;
 378             fiy0            += ty;
 379             fiz0            += tz;
 380             f[j_coord_offset+DIM*2+XX] -= tx;
 381             f[j_coord_offset+DIM*2+YY] -= ty;
 382             f[j_coord_offset+DIM*2+ZZ] -= tz;
 383
 384             /**************************
 385              * CALCULATE INTERACTIONS *
 386              **************************/
 387
 388             r10              = rsq10*rinv10;
 389
 390             /* EWALD ELECTROSTATICS */
 391
 392             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 393             ewrt             = r10*ewtabscale;
 394             ewitab           = ewrt;
 395             eweps            = ewrt-ewitab;
 396             ewitab           = 4*ewitab;
 397             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 398             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 399             felec            = qq10*rinv10*(rinvsq10-felec);
 400
 401             /* Update potential sums from outer loop */
 402             velecsum        += velec;
 403
 404             fscal            = felec;
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = fscal*dx10;
 408             ty               = fscal*dy10;
 409             tz               = fscal*dz10;
 410
 411             /* Update vectorial force */
 412             fix1            += tx;
 413             fiy1            += ty;
 414             fiz1            += tz;
 415             f[j_coord_offset+DIM*0+XX] -= tx;
 416             f[j_coord_offset+DIM*0+YY] -= ty;
 417             f[j_coord_offset+DIM*0+ZZ] -= tz;
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             r11              = rsq11*rinv11;
 424
 425             /* EWALD ELECTROSTATICS */
 426
 427             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 428             ewrt             = r11*ewtabscale;
 429             ewitab           = ewrt;
 430             eweps            = ewrt-ewitab;
 431             ewitab           = 4*ewitab;
 432             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 433             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 434             felec            = qq11*rinv11*(rinvsq11-felec);
 435
 436             /* Update potential sums from outer loop */
 437             velecsum        += velec;
 438
 439             fscal            = felec;
 440
 441             /* Calculate temporary vectorial force */
 442             tx               = fscal*dx11;
 443             ty               = fscal*dy11;
 444             tz               = fscal*dz11;
 445
 446             /* Update vectorial force */
 447             fix1            += tx;
 448             fiy1            += ty;
 449             fiz1            += tz;
 450             f[j_coord_offset+DIM*1+XX] -= tx;
 451             f[j_coord_offset+DIM*1+YY] -= ty;
 452             f[j_coord_offset+DIM*1+ZZ] -= tz;
 453
 454             /**************************
 455              * CALCULATE INTERACTIONS *
 456              **************************/
 457
 458             r12              = rsq12*rinv12;
 459
 460             /* EWALD ELECTROSTATICS */
 461
 462             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 463             ewrt             = r12*ewtabscale;
 464             ewitab           = ewrt;
 465             eweps            = ewrt-ewitab;
 466             ewitab           = 4*ewitab;
 467             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 468             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 469             felec            = qq12*rinv12*(rinvsq12-felec);
 470
 471             /* Update potential sums from outer loop */
 472             velecsum        += velec;
 473
 474             fscal            = felec;
 475
 476             /* Calculate temporary vectorial force */
 477             tx               = fscal*dx12;
 478             ty               = fscal*dy12;
 479             tz               = fscal*dz12;
 480
 481             /* Update vectorial force */
 482             fix1            += tx;
 483             fiy1            += ty;
 484             fiz1            += tz;
 485             f[j_coord_offset+DIM*2+XX] -= tx;
 486             f[j_coord_offset+DIM*2+YY] -= ty;
 487             f[j_coord_offset+DIM*2+ZZ] -= tz;
 488
 489             /**************************
 490              * CALCULATE INTERACTIONS *
 491              **************************/
 492
 493             r20              = rsq20*rinv20;
 494
 495             /* EWALD ELECTROSTATICS */
 496
 497             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 498             ewrt             = r20*ewtabscale;
 499             ewitab           = ewrt;
 500             eweps            = ewrt-ewitab;
 501             ewitab           = 4*ewitab;
 502             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 503             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 504             felec            = qq20*rinv20*(rinvsq20-felec);
 505
 506             /* Update potential sums from outer loop */
 507             velecsum        += velec;
 508
 509             fscal            = felec;
 510
 511             /* Calculate temporary vectorial force */
 512             tx               = fscal*dx20;
 513             ty               = fscal*dy20;
 514             tz               = fscal*dz20;
 515
 516             /* Update vectorial force */
 517             fix2            += tx;
 518             fiy2            += ty;
 519             fiz2            += tz;
 520             f[j_coord_offset+DIM*0+XX] -= tx;
 521             f[j_coord_offset+DIM*0+YY] -= ty;
 522             f[j_coord_offset+DIM*0+ZZ] -= tz;
 523
 524             /**************************
 525              * CALCULATE INTERACTIONS *
 526              **************************/
 527
 528             r21              = rsq21*rinv21;
 529
 530             /* EWALD ELECTROSTATICS */
 531
 532             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 533             ewrt             = r21*ewtabscale;
 534             ewitab           = ewrt;
 535             eweps            = ewrt-ewitab;
 536             ewitab           = 4*ewitab;
 537             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 538             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 539             felec            = qq21*rinv21*(rinvsq21-felec);
 540
 541             /* Update potential sums from outer loop */
 542             velecsum        += velec;
 543
 544             fscal            = felec;
 545
 546             /* Calculate temporary vectorial force */
 547             tx               = fscal*dx21;
 548             ty               = fscal*dy21;
 549             tz               = fscal*dz21;
 550
 551             /* Update vectorial force */
 552             fix2            += tx;
 553             fiy2            += ty;
 554             fiz2            += tz;
 555             f[j_coord_offset+DIM*1+XX] -= tx;
 556             f[j_coord_offset+DIM*1+YY] -= ty;
 557             f[j_coord_offset+DIM*1+ZZ] -= tz;
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             r22              = rsq22*rinv22;
 564
 565             /* EWALD ELECTROSTATICS */
 566
 567             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 568             ewrt             = r22*ewtabscale;
 569             ewitab           = ewrt;
 570             eweps            = ewrt-ewitab;
 571             ewitab           = 4*ewitab;
 572             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 573             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 574             felec            = qq22*rinv22*(rinvsq22-felec);
 575
 576             /* Update potential sums from outer loop */
 577             velecsum        += velec;
 578
 579             fscal            = felec;
 580
 581             /* Calculate temporary vectorial force */
 582             tx               = fscal*dx22;
 583             ty               = fscal*dy22;
 584             tz               = fscal*dz22;
 585
 586             /* Update vectorial force */
 587             fix2            += tx;
 588             fiy2            += ty;
 589             fiz2            += tz;
 590             f[j_coord_offset+DIM*2+XX] -= tx;
 591             f[j_coord_offset+DIM*2+YY] -= ty;
 592             f[j_coord_offset+DIM*2+ZZ] -= tz;
 593
 594             /* Inner loop uses 398 flops */
 595         }
 596         /* End of innermost loop */
 597
 598         tx = ty = tz = 0;
 599         f[i_coord_offset+DIM*0+XX] += fix0;
 600         f[i_coord_offset+DIM*0+YY] += fiy0;
 601         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 602         tx                         += fix0;
 603         ty                         += fiy0;
 604         tz                         += fiz0;
 605         f[i_coord_offset+DIM*1+XX] += fix1;
 606         f[i_coord_offset+DIM*1+YY] += fiy1;
 607         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 608         tx                         += fix1;
 609         ty                         += fiy1;
 610         tz                         += fiz1;
 611         f[i_coord_offset+DIM*2+XX] += fix2;
 612         f[i_coord_offset+DIM*2+YY] += fiy2;
 613         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 614         tx                         += fix2;
 615         ty                         += fiy2;
 616         tz                         += fiz2;
 617         fshift[i_shift_offset+XX]  += tx;
 618         fshift[i_shift_offset+YY]  += ty;
 619         fshift[i_shift_offset+ZZ]  += tz;
 620
 621         ggid                        = gid[iidx];
 622         /* Update potential energies */
 623         kernel_data->energygrp_elec[ggid] += velecsum;
 624         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 625
 626         /* Increment number of inner iterations */
 627         inneriter                  += j_index_end - j_index_start;
 628
 629         /* Outer loop uses 32 flops */
 630     }
 631
 632     /* Increment number of outer iterations */
 633     outeriter        += nri;
 634
 635     /* Update outer/inner flops */
 636
 637     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*398);
 638 }
 639 /*
 640  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomW3W3_F_c
 641  * Electrostatics interaction: Ewald
 642  * VdW interaction:            Buckingham
 643  * Geometry:                   Water3-Water3
 644  * Calculate force/pot:        Force
 645  */
 646 void
 647 nb_kernel_ElecEw_VdwBham_GeomW3W3_F_c
 648                     (t_nblist                    * gmx_restrict       nlist,
 649                      rvec                        * gmx_restrict          xx,
 650                      rvec                        * gmx_restrict          ff,
 651                      t_forcerec                  * gmx_restrict          fr,
 652                      t_mdatoms                   * gmx_restrict     mdatoms,
 653                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 654                      t_nrnb                      * gmx_restrict        nrnb)
 655 {
 656     int              i_shift_offset,i_coord_offset,j_coord_offset;
 657     int              j_index_start,j_index_end;
 658     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 659     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 660     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 661     real             *shiftvec,*fshift,*x,*f;
 662     int              vdwioffset0;
 663     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 664     int              vdwioffset1;
 665     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 666     int              vdwioffset2;
 667     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 668     int              vdwjidx0;
 669     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 670     int              vdwjidx1;
 671     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 672     int              vdwjidx2;
 673     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 674     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 675     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 676     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 677     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 678     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 679     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 680     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 681     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 682     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 683     real             velec,felec,velecsum,facel,crf,krf,krf2;
 684     real             *charge;
 685     int              nvdwtype;
 686     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 687     int              *vdwtype;
 688     real             *vdwparam;
 689     int              ewitab;
 690     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 691     real             *ewtab;
 692
 693     x                = xx[0];
 694     f                = ff[0];
 695
 696     nri              = nlist->nri;
 697     iinr             = nlist->iinr;
 698     jindex           = nlist->jindex;
 699     jjnr             = nlist->jjnr;
 700     shiftidx         = nlist->shift;
 701     gid              = nlist->gid;
 702     shiftvec         = fr->shift_vec[0];
 703     fshift           = fr->fshift[0];
 704     facel            = fr->epsfac;
 705     charge           = mdatoms->chargeA;
 706     nvdwtype         = fr->ntype;
 707     vdwparam         = fr->nbfp;
 708     vdwtype          = mdatoms->typeA;
 709
 710     sh_ewald         = fr->ic->sh_ewald;
 711     ewtab            = fr->ic->tabq_coul_F;
 712     ewtabscale       = fr->ic->tabq_scale;
 713     ewtabhalfspace   = 0.5/ewtabscale;
 714
 715     /* Setup water-specific parameters */
 716     inr              = nlist->iinr[0];
 717     iq0              = facel*charge[inr+0];
 718     iq1              = facel*charge[inr+1];
 719     iq2              = facel*charge[inr+2];
 720     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 721
 722     jq0              = charge[inr+0];
 723     jq1              = charge[inr+1];
 724     jq2              = charge[inr+2];
 725     vdwjidx0         = 3*vdwtype[inr+0];
 726     qq00             = iq0*jq0;
 727     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 728     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 729     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 730     qq01             = iq0*jq1;
 731     qq02             = iq0*jq2;
 732     qq10             = iq1*jq0;
 733     qq11             = iq1*jq1;
 734     qq12             = iq1*jq2;
 735     qq20             = iq2*jq0;
 736     qq21             = iq2*jq1;
 737     qq22             = iq2*jq2;
 738
 739     outeriter        = 0;
 740     inneriter        = 0;
 741
 742     /* Start outer loop over neighborlists */
 743     for(iidx=0; iidx<nri; iidx++)
 744     {
 745         /* Load shift vector for this list */
 746         i_shift_offset   = DIM*shiftidx[iidx];
 747         shX              = shiftvec[i_shift_offset+XX];
 748         shY              = shiftvec[i_shift_offset+YY];
 749         shZ              = shiftvec[i_shift_offset+ZZ];
 750
 751         /* Load limits for loop over neighbors */
 752         j_index_start    = jindex[iidx];
 753         j_index_end      = jindex[iidx+1];
 754
 755         /* Get outer coordinate index */
 756         inr              = iinr[iidx];
 757         i_coord_offset   = DIM*inr;
 758
 759         /* Load i particle coords and add shift vector */
 760         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 761         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 762         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 763         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 764         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 765         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 766         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 767         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 768         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 769
 770         fix0             = 0.0;
 771         fiy0             = 0.0;
 772         fiz0             = 0.0;
 773         fix1             = 0.0;
 774         fiy1             = 0.0;
 775         fiz1             = 0.0;
 776         fix2             = 0.0;
 777         fiy2             = 0.0;
 778         fiz2             = 0.0;
 779
 780         /* Start inner kernel loop */
 781         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 782         {
 783             /* Get j neighbor index, and coordinate index */
 784             jnr              = jjnr[jidx];
 785             j_coord_offset   = DIM*jnr;
 786
 787             /* load j atom coordinates */
 788             jx0              = x[j_coord_offset+DIM*0+XX];
 789             jy0              = x[j_coord_offset+DIM*0+YY];
 790             jz0              = x[j_coord_offset+DIM*0+ZZ];
 791             jx1              = x[j_coord_offset+DIM*1+XX];
 792             jy1              = x[j_coord_offset+DIM*1+YY];
 793             jz1              = x[j_coord_offset+DIM*1+ZZ];
 794             jx2              = x[j_coord_offset+DIM*2+XX];
 795             jy2              = x[j_coord_offset+DIM*2+YY];
 796             jz2              = x[j_coord_offset+DIM*2+ZZ];
 797
 798             /* Calculate displacement vector */
 799             dx00             = ix0 - jx0;
 800             dy00             = iy0 - jy0;
 801             dz00             = iz0 - jz0;
 802             dx01             = ix0 - jx1;
 803             dy01             = iy0 - jy1;
 804             dz01             = iz0 - jz1;
 805             dx02             = ix0 - jx2;
 806             dy02             = iy0 - jy2;
 807             dz02             = iz0 - jz2;
 808             dx10             = ix1 - jx0;
 809             dy10             = iy1 - jy0;
 810             dz10             = iz1 - jz0;
 811             dx11             = ix1 - jx1;
 812             dy11             = iy1 - jy1;
 813             dz11             = iz1 - jz1;
 814             dx12             = ix1 - jx2;
 815             dy12             = iy1 - jy2;
 816             dz12             = iz1 - jz2;
 817             dx20             = ix2 - jx0;
 818             dy20             = iy2 - jy0;
 819             dz20             = iz2 - jz0;
 820             dx21             = ix2 - jx1;
 821             dy21             = iy2 - jy1;
 822             dz21             = iz2 - jz1;
 823             dx22             = ix2 - jx2;
 824             dy22             = iy2 - jy2;
 825             dz22             = iz2 - jz2;
 826
 827             /* Calculate squared distance and things based on it */
 828             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 829             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 830             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 831             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 832             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 833             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 834             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 835             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 836             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 837
 838             rinv00           = gmx_invsqrt(rsq00);
 839             rinv01           = gmx_invsqrt(rsq01);
 840             rinv02           = gmx_invsqrt(rsq02);
 841             rinv10           = gmx_invsqrt(rsq10);
 842             rinv11           = gmx_invsqrt(rsq11);
 843             rinv12           = gmx_invsqrt(rsq12);
 844             rinv20           = gmx_invsqrt(rsq20);
 845             rinv21           = gmx_invsqrt(rsq21);
 846             rinv22           = gmx_invsqrt(rsq22);
 847
 848             rinvsq00         = rinv00*rinv00;
 849             rinvsq01         = rinv01*rinv01;
 850             rinvsq02         = rinv02*rinv02;
 851             rinvsq10         = rinv10*rinv10;
 852             rinvsq11         = rinv11*rinv11;
 853             rinvsq12         = rinv12*rinv12;
 854             rinvsq20         = rinv20*rinv20;
 855             rinvsq21         = rinv21*rinv21;
 856             rinvsq22         = rinv22*rinv22;
 857
 858             /**************************
 859              * CALCULATE INTERACTIONS *
 860              **************************/
 861
 862             r00              = rsq00*rinv00;
 863
 864             /* EWALD ELECTROSTATICS */
 865
 866             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 867             ewrt             = r00*ewtabscale;
 868             ewitab           = ewrt;
 869             eweps            = ewrt-ewitab;
 870             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 871             felec            = qq00*rinv00*(rinvsq00-felec);
 872
 873             /* BUCKINGHAM DISPERSION/REPULSION */
 874             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 875             vvdw6            = c6_00*rinvsix;
 876             br               = cexp2_00*r00;
 877             vvdwexp          = cexp1_00*exp(-br);
 878             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 879
 880             fscal            = felec+fvdw;
 881
 882             /* Calculate temporary vectorial force */
 883             tx               = fscal*dx00;
 884             ty               = fscal*dy00;
 885             tz               = fscal*dz00;
 886
 887             /* Update vectorial force */
 888             fix0            += tx;
 889             fiy0            += ty;
 890             fiz0            += tz;
 891             f[j_coord_offset+DIM*0+XX] -= tx;
 892             f[j_coord_offset+DIM*0+YY] -= ty;
 893             f[j_coord_offset+DIM*0+ZZ] -= tz;
 894
 895             /**************************
 896              * CALCULATE INTERACTIONS *
 897              **************************/
 898
 899             r01              = rsq01*rinv01;
 900
 901             /* EWALD ELECTROSTATICS */
 902
 903             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 904             ewrt             = r01*ewtabscale;
 905             ewitab           = ewrt;
 906             eweps            = ewrt-ewitab;
 907             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 908             felec            = qq01*rinv01*(rinvsq01-felec);
 909
 910             fscal            = felec;
 911
 912             /* Calculate temporary vectorial force */
 913             tx               = fscal*dx01;
 914             ty               = fscal*dy01;
 915             tz               = fscal*dz01;
 916
 917             /* Update vectorial force */
 918             fix0            += tx;
 919             fiy0            += ty;
 920             fiz0            += tz;
 921             f[j_coord_offset+DIM*1+XX] -= tx;
 922             f[j_coord_offset+DIM*1+YY] -= ty;
 923             f[j_coord_offset+DIM*1+ZZ] -= tz;
 924
 925             /**************************
 926              * CALCULATE INTERACTIONS *
 927              **************************/
 928
 929             r02              = rsq02*rinv02;
 930
 931             /* EWALD ELECTROSTATICS */
 932
 933             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 934             ewrt             = r02*ewtabscale;
 935             ewitab           = ewrt;
 936             eweps            = ewrt-ewitab;
 937             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 938             felec            = qq02*rinv02*(rinvsq02-felec);
 939
 940             fscal            = felec;
 941
 942             /* Calculate temporary vectorial force */
 943             tx               = fscal*dx02;
 944             ty               = fscal*dy02;
 945             tz               = fscal*dz02;
 946
 947             /* Update vectorial force */
 948             fix0            += tx;
 949             fiy0            += ty;
 950             fiz0            += tz;
 951             f[j_coord_offset+DIM*2+XX] -= tx;
 952             f[j_coord_offset+DIM*2+YY] -= ty;
 953             f[j_coord_offset+DIM*2+ZZ] -= tz;
 954
 955             /**************************
 956              * CALCULATE INTERACTIONS *
 957              **************************/
 958
 959             r10              = rsq10*rinv10;
 960
 961             /* EWALD ELECTROSTATICS */
 962
 963             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 964             ewrt             = r10*ewtabscale;
 965             ewitab           = ewrt;
 966             eweps            = ewrt-ewitab;
 967             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 968             felec            = qq10*rinv10*(rinvsq10-felec);
 969
 970             fscal            = felec;
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = fscal*dx10;
 974             ty               = fscal*dy10;
 975             tz               = fscal*dz10;
 976
 977             /* Update vectorial force */
 978             fix1            += tx;
 979             fiy1            += ty;
 980             fiz1            += tz;
 981             f[j_coord_offset+DIM*0+XX] -= tx;
 982             f[j_coord_offset+DIM*0+YY] -= ty;
 983             f[j_coord_offset+DIM*0+ZZ] -= tz;
 984
 985             /**************************
 986              * CALCULATE INTERACTIONS *
 987              **************************/
 988
 989             r11              = rsq11*rinv11;
 990
 991             /* EWALD ELECTROSTATICS */
 992
 993             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 994             ewrt             = r11*ewtabscale;
 995             ewitab           = ewrt;
 996             eweps            = ewrt-ewitab;
 997             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 998             felec            = qq11*rinv11*(rinvsq11-felec);
 999
1000             fscal            = felec;
1001
1002             /* Calculate temporary vectorial force */
1003             tx               = fscal*dx11;
1004             ty               = fscal*dy11;
1005             tz               = fscal*dz11;
1006
1007             /* Update vectorial force */
1008             fix1            += tx;
1009             fiy1            += ty;
1010             fiz1            += tz;
1011             f[j_coord_offset+DIM*1+XX] -= tx;
1012             f[j_coord_offset+DIM*1+YY] -= ty;
1013             f[j_coord_offset+DIM*1+ZZ] -= tz;
1014
1015             /**************************
1016              * CALCULATE INTERACTIONS *
1017              **************************/
1018
1019             r12              = rsq12*rinv12;
1020
1021             /* EWALD ELECTROSTATICS */
1022
1023             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1024             ewrt             = r12*ewtabscale;
1025             ewitab           = ewrt;
1026             eweps            = ewrt-ewitab;
1027             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1028             felec            = qq12*rinv12*(rinvsq12-felec);
1029
1030             fscal            = felec;
1031
1032             /* Calculate temporary vectorial force */
1033             tx               = fscal*dx12;
1034             ty               = fscal*dy12;
1035             tz               = fscal*dz12;
1036
1037             /* Update vectorial force */
1038             fix1            += tx;
1039             fiy1            += ty;
1040             fiz1            += tz;
1041             f[j_coord_offset+DIM*2+XX] -= tx;
1042             f[j_coord_offset+DIM*2+YY] -= ty;
1043             f[j_coord_offset+DIM*2+ZZ] -= tz;
1044
1045             /**************************
1046              * CALCULATE INTERACTIONS *
1047              **************************/
1048
1049             r20              = rsq20*rinv20;
1050
1051             /* EWALD ELECTROSTATICS */
1052
1053             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1054             ewrt             = r20*ewtabscale;
1055             ewitab           = ewrt;
1056             eweps            = ewrt-ewitab;
1057             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1058             felec            = qq20*rinv20*(rinvsq20-felec);
1059
1060             fscal            = felec;
1061
1062             /* Calculate temporary vectorial force */
1063             tx               = fscal*dx20;
1064             ty               = fscal*dy20;
1065             tz               = fscal*dz20;
1066
1067             /* Update vectorial force */
1068             fix2            += tx;
1069             fiy2            += ty;
1070             fiz2            += tz;
1071             f[j_coord_offset+DIM*0+XX] -= tx;
1072             f[j_coord_offset+DIM*0+YY] -= ty;
1073             f[j_coord_offset+DIM*0+ZZ] -= tz;
1074
1075             /**************************
1076              * CALCULATE INTERACTIONS *
1077              **************************/
1078
1079             r21              = rsq21*rinv21;
1080
1081             /* EWALD ELECTROSTATICS */
1082
1083             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1084             ewrt             = r21*ewtabscale;
1085             ewitab           = ewrt;
1086             eweps            = ewrt-ewitab;
1087             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1088             felec            = qq21*rinv21*(rinvsq21-felec);
1089
1090             fscal            = felec;
1091
1092             /* Calculate temporary vectorial force */
1093             tx               = fscal*dx21;
1094             ty               = fscal*dy21;
1095             tz               = fscal*dz21;
1096
1097             /* Update vectorial force */
1098             fix2            += tx;
1099             fiy2            += ty;
1100             fiz2            += tz;
1101             f[j_coord_offset+DIM*1+XX] -= tx;
1102             f[j_coord_offset+DIM*1+YY] -= ty;
1103             f[j_coord_offset+DIM*1+ZZ] -= tz;
1104
1105             /**************************
1106              * CALCULATE INTERACTIONS *
1107              **************************/
1108
1109             r22              = rsq22*rinv22;
1110
1111             /* EWALD ELECTROSTATICS */
1112
1113             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1114             ewrt             = r22*ewtabscale;
1115             ewitab           = ewrt;
1116             eweps            = ewrt-ewitab;
1117             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1118             felec            = qq22*rinv22*(rinvsq22-felec);
1119
1120             fscal            = felec;
1121
1122             /* Calculate temporary vectorial force */
1123             tx               = fscal*dx22;
1124             ty               = fscal*dy22;
1125             tz               = fscal*dz22;
1126
1127             /* Update vectorial force */
1128             fix2            += tx;
1129             fiy2            += ty;
1130             fiz2            += tz;
1131             f[j_coord_offset+DIM*2+XX] -= tx;
1132             f[j_coord_offset+DIM*2+YY] -= ty;
1133             f[j_coord_offset+DIM*2+ZZ] -= tz;
1134
1135             /* Inner loop uses 332 flops */
1136         }
1137         /* End of innermost loop */
1138
1139         tx = ty = tz = 0;
1140         f[i_coord_offset+DIM*0+XX] += fix0;
1141         f[i_coord_offset+DIM*0+YY] += fiy0;
1142         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1143         tx                         += fix0;
1144         ty                         += fiy0;
1145         tz                         += fiz0;
1146         f[i_coord_offset+DIM*1+XX] += fix1;
1147         f[i_coord_offset+DIM*1+YY] += fiy1;
1148         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1149         tx                         += fix1;
1150         ty                         += fiy1;
1151         tz                         += fiz1;
1152         f[i_coord_offset+DIM*2+XX] += fix2;
1153         f[i_coord_offset+DIM*2+YY] += fiy2;
1154         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1155         tx                         += fix2;
1156         ty                         += fiy2;
1157         tz                         += fiz2;
1158         fshift[i_shift_offset+XX]  += tx;
1159         fshift[i_shift_offset+YY]  += ty;
1160         fshift[i_shift_offset+ZZ]  += tz;
1161
1162         /* Increment number of inner iterations */
1163         inneriter                  += j_index_end - j_index_start;
1164
1165         /* Outer loop uses 30 flops */
1166     }
1167
1168     /* Increment number of outer iterations */
1169     outeriter        += nri;
1170
1171     /* Update outer/inner flops */
1172
1173     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*332);
1174 }