src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJEw_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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJEw_GeomW3W3_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     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     real             c6grid_00;
 100     real             c6grid_01;
 101     real             c6grid_02;
 102     real             c6grid_10;
 103     real             c6grid_11;
 104     real             c6grid_12;
 105     real             c6grid_20;
 106     real             c6grid_21;
 107     real             c6grid_22;
 108     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 109     real             *vdwgridparam;
 110     int              ewitab;
 111     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 112     real             *ewtab;
 113
 114     x                = xx[0];
 115     f                = ff[0];
 116
 117     nri              = nlist->nri;
 118     iinr             = nlist->iinr;
 119     jindex           = nlist->jindex;
 120     jjnr             = nlist->jjnr;
 121     shiftidx         = nlist->shift;
 122     gid              = nlist->gid;
 123     shiftvec         = fr->shift_vec[0];
 124     fshift           = fr->fshift[0];
 125     facel            = fr->epsfac;
 126     charge           = mdatoms->chargeA;
 127     nvdwtype         = fr->ntype;
 128     vdwparam         = fr->nbfp;
 129     vdwtype          = mdatoms->typeA;
 130     vdwgridparam     = fr->ljpme_c6grid;
 131     ewclj            = fr->ewaldcoeff_lj;
 132     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 133     ewclj2           = ewclj*ewclj;
 134     ewclj6           = ewclj2*ewclj2*ewclj2;
 135
 136     sh_ewald         = fr->ic->sh_ewald;
 137     ewtab            = fr->ic->tabq_coul_FDV0;
 138     ewtabscale       = fr->ic->tabq_scale;
 139     ewtabhalfspace   = 0.5/ewtabscale;
 140
 141     /* Setup water-specific parameters */
 142     inr              = nlist->iinr[0];
 143     iq0              = facel*charge[inr+0];
 144     iq1              = facel*charge[inr+1];
 145     iq2              = facel*charge[inr+2];
 146     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148     jq0              = charge[inr+0];
 149     jq1              = charge[inr+1];
 150     jq2              = charge[inr+2];
 151     vdwjidx0         = 2*vdwtype[inr+0];
 152     qq00             = iq0*jq0;
 153     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 154     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 155     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 156     qq01             = iq0*jq1;
 157     qq02             = iq0*jq2;
 158     qq10             = iq1*jq0;
 159     qq11             = iq1*jq1;
 160     qq12             = iq1*jq2;
 161     qq20             = iq2*jq0;
 162     qq21             = iq2*jq1;
 163     qq22             = iq2*jq2;
 164
 165     outeriter        = 0;
 166     inneriter        = 0;
 167
 168     /* Start outer loop over neighborlists */
 169     for(iidx=0; iidx<nri; iidx++)
 170     {
 171         /* Load shift vector for this list */
 172         i_shift_offset   = DIM*shiftidx[iidx];
 173         shX              = shiftvec[i_shift_offset+XX];
 174         shY              = shiftvec[i_shift_offset+YY];
 175         shZ              = shiftvec[i_shift_offset+ZZ];
 176
 177         /* Load limits for loop over neighbors */
 178         j_index_start    = jindex[iidx];
 179         j_index_end      = jindex[iidx+1];
 180
 181         /* Get outer coordinate index */
 182         inr              = iinr[iidx];
 183         i_coord_offset   = DIM*inr;
 184
 185         /* Load i particle coords and add shift vector */
 186         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 187         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 188         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 189         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 190         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 191         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 192         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 193         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 194         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 195
 196         fix0             = 0.0;
 197         fiy0             = 0.0;
 198         fiz0             = 0.0;
 199         fix1             = 0.0;
 200         fiy1             = 0.0;
 201         fiz1             = 0.0;
 202         fix2             = 0.0;
 203         fiy2             = 0.0;
 204         fiz2             = 0.0;
 205
 206         /* Reset potential sums */
 207         velecsum         = 0.0;
 208         vvdwsum          = 0.0;
 209
 210         /* Start inner kernel loop */
 211         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 212         {
 213             /* Get j neighbor index, and coordinate index */
 214             jnr              = jjnr[jidx];
 215             j_coord_offset   = DIM*jnr;
 216
 217             /* load j atom coordinates */
 218             jx0              = x[j_coord_offset+DIM*0+XX];
 219             jy0              = x[j_coord_offset+DIM*0+YY];
 220             jz0              = x[j_coord_offset+DIM*0+ZZ];
 221             jx1              = x[j_coord_offset+DIM*1+XX];
 222             jy1              = x[j_coord_offset+DIM*1+YY];
 223             jz1              = x[j_coord_offset+DIM*1+ZZ];
 224             jx2              = x[j_coord_offset+DIM*2+XX];
 225             jy2              = x[j_coord_offset+DIM*2+YY];
 226             jz2              = x[j_coord_offset+DIM*2+ZZ];
 227
 228             /* Calculate displacement vector */
 229             dx00             = ix0 - jx0;
 230             dy00             = iy0 - jy0;
 231             dz00             = iz0 - jz0;
 232             dx01             = ix0 - jx1;
 233             dy01             = iy0 - jy1;
 234             dz01             = iz0 - jz1;
 235             dx02             = ix0 - jx2;
 236             dy02             = iy0 - jy2;
 237             dz02             = iz0 - jz2;
 238             dx10             = ix1 - jx0;
 239             dy10             = iy1 - jy0;
 240             dz10             = iz1 - jz0;
 241             dx11             = ix1 - jx1;
 242             dy11             = iy1 - jy1;
 243             dz11             = iz1 - jz1;
 244             dx12             = ix1 - jx2;
 245             dy12             = iy1 - jy2;
 246             dz12             = iz1 - jz2;
 247             dx20             = ix2 - jx0;
 248             dy20             = iy2 - jy0;
 249             dz20             = iz2 - jz0;
 250             dx21             = ix2 - jx1;
 251             dy21             = iy2 - jy1;
 252             dz21             = iz2 - jz1;
 253             dx22             = ix2 - jx2;
 254             dy22             = iy2 - jy2;
 255             dz22             = iz2 - jz2;
 256
 257             /* Calculate squared distance and things based on it */
 258             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 259             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 260             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 261             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 262             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 263             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 264             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 265             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 266             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 267
 268             rinv00           = gmx_invsqrt(rsq00);
 269             rinv01           = gmx_invsqrt(rsq01);
 270             rinv02           = gmx_invsqrt(rsq02);
 271             rinv10           = gmx_invsqrt(rsq10);
 272             rinv11           = gmx_invsqrt(rsq11);
 273             rinv12           = gmx_invsqrt(rsq12);
 274             rinv20           = gmx_invsqrt(rsq20);
 275             rinv21           = gmx_invsqrt(rsq21);
 276             rinv22           = gmx_invsqrt(rsq22);
 277
 278             rinvsq00         = rinv00*rinv00;
 279             rinvsq01         = rinv01*rinv01;
 280             rinvsq02         = rinv02*rinv02;
 281             rinvsq10         = rinv10*rinv10;
 282             rinvsq11         = rinv11*rinv11;
 283             rinvsq12         = rinv12*rinv12;
 284             rinvsq20         = rinv20*rinv20;
 285             rinvsq21         = rinv21*rinv21;
 286             rinvsq22         = rinv22*rinv22;
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             r00              = rsq00*rinv00;
 293
 294             /* EWALD ELECTROSTATICS */
 295
 296             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 297             ewrt             = r00*ewtabscale;
 298             ewitab           = ewrt;
 299             eweps            = ewrt-ewitab;
 300             ewitab           = 4*ewitab;
 301             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 302             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 303             felec            = qq00*rinv00*(rinvsq00-felec);
 304
 305             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 306             ewcljrsq         = ewclj2*rsq00;
 307             exponent         = exp(-ewcljrsq);
 308             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 309             vvdw6            = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
 310             vvdw12           = c12_00*rinvsix*rinvsix;
 311             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 312             fvdw             = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 313
 314             /* Update potential sums from outer loop */
 315             velecsum        += velec;
 316             vvdwsum         += vvdw;
 317
 318             fscal            = felec+fvdw;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = fscal*dx00;
 322             ty               = fscal*dy00;
 323             tz               = fscal*dz00;
 324
 325             /* Update vectorial force */
 326             fix0            += tx;
 327             fiy0            += ty;
 328             fiz0            += tz;
 329             f[j_coord_offset+DIM*0+XX] -= tx;
 330             f[j_coord_offset+DIM*0+YY] -= ty;
 331             f[j_coord_offset+DIM*0+ZZ] -= tz;
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             r01              = rsq01*rinv01;
 338
 339             /* EWALD ELECTROSTATICS */
 340
 341             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 342             ewrt             = r01*ewtabscale;
 343             ewitab           = ewrt;
 344             eweps            = ewrt-ewitab;
 345             ewitab           = 4*ewitab;
 346             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 347             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 348             felec            = qq01*rinv01*(rinvsq01-felec);
 349
 350             /* Update potential sums from outer loop */
 351             velecsum        += velec;
 352
 353             fscal            = felec;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = fscal*dx01;
 357             ty               = fscal*dy01;
 358             tz               = fscal*dz01;
 359
 360             /* Update vectorial force */
 361             fix0            += tx;
 362             fiy0            += ty;
 363             fiz0            += tz;
 364             f[j_coord_offset+DIM*1+XX] -= tx;
 365             f[j_coord_offset+DIM*1+YY] -= ty;
 366             f[j_coord_offset+DIM*1+ZZ] -= tz;
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             r02              = rsq02*rinv02;
 373
 374             /* EWALD ELECTROSTATICS */
 375
 376             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 377             ewrt             = r02*ewtabscale;
 378             ewitab           = ewrt;
 379             eweps            = ewrt-ewitab;
 380             ewitab           = 4*ewitab;
 381             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 382             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 383             felec            = qq02*rinv02*(rinvsq02-felec);
 384
 385             /* Update potential sums from outer loop */
 386             velecsum        += velec;
 387
 388             fscal            = felec;
 389
 390             /* Calculate temporary vectorial force */
 391             tx               = fscal*dx02;
 392             ty               = fscal*dy02;
 393             tz               = fscal*dz02;
 394
 395             /* Update vectorial force */
 396             fix0            += tx;
 397             fiy0            += ty;
 398             fiz0            += tz;
 399             f[j_coord_offset+DIM*2+XX] -= tx;
 400             f[j_coord_offset+DIM*2+YY] -= ty;
 401             f[j_coord_offset+DIM*2+ZZ] -= tz;
 402
 403             /**************************
 404              * CALCULATE INTERACTIONS *
 405              **************************/
 406
 407             r10              = rsq10*rinv10;
 408
 409             /* EWALD ELECTROSTATICS */
 410
 411             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 412             ewrt             = r10*ewtabscale;
 413             ewitab           = ewrt;
 414             eweps            = ewrt-ewitab;
 415             ewitab           = 4*ewitab;
 416             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 417             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 418             felec            = qq10*rinv10*(rinvsq10-felec);
 419
 420             /* Update potential sums from outer loop */
 421             velecsum        += velec;
 422
 423             fscal            = felec;
 424
 425             /* Calculate temporary vectorial force */
 426             tx               = fscal*dx10;
 427             ty               = fscal*dy10;
 428             tz               = fscal*dz10;
 429
 430             /* Update vectorial force */
 431             fix1            += tx;
 432             fiy1            += ty;
 433             fiz1            += tz;
 434             f[j_coord_offset+DIM*0+XX] -= tx;
 435             f[j_coord_offset+DIM*0+YY] -= ty;
 436             f[j_coord_offset+DIM*0+ZZ] -= tz;
 437
 438             /**************************
 439              * CALCULATE INTERACTIONS *
 440              **************************/
 441
 442             r11              = rsq11*rinv11;
 443
 444             /* EWALD ELECTROSTATICS */
 445
 446             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 447             ewrt             = r11*ewtabscale;
 448             ewitab           = ewrt;
 449             eweps            = ewrt-ewitab;
 450             ewitab           = 4*ewitab;
 451             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 452             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 453             felec            = qq11*rinv11*(rinvsq11-felec);
 454
 455             /* Update potential sums from outer loop */
 456             velecsum        += velec;
 457
 458             fscal            = felec;
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = fscal*dx11;
 462             ty               = fscal*dy11;
 463             tz               = fscal*dz11;
 464
 465             /* Update vectorial force */
 466             fix1            += tx;
 467             fiy1            += ty;
 468             fiz1            += tz;
 469             f[j_coord_offset+DIM*1+XX] -= tx;
 470             f[j_coord_offset+DIM*1+YY] -= ty;
 471             f[j_coord_offset+DIM*1+ZZ] -= tz;
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             r12              = rsq12*rinv12;
 478
 479             /* EWALD ELECTROSTATICS */
 480
 481             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 482             ewrt             = r12*ewtabscale;
 483             ewitab           = ewrt;
 484             eweps            = ewrt-ewitab;
 485             ewitab           = 4*ewitab;
 486             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 487             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 488             felec            = qq12*rinv12*(rinvsq12-felec);
 489
 490             /* Update potential sums from outer loop */
 491             velecsum        += velec;
 492
 493             fscal            = felec;
 494
 495             /* Calculate temporary vectorial force */
 496             tx               = fscal*dx12;
 497             ty               = fscal*dy12;
 498             tz               = fscal*dz12;
 499
 500             /* Update vectorial force */
 501             fix1            += tx;
 502             fiy1            += ty;
 503             fiz1            += tz;
 504             f[j_coord_offset+DIM*2+XX] -= tx;
 505             f[j_coord_offset+DIM*2+YY] -= ty;
 506             f[j_coord_offset+DIM*2+ZZ] -= tz;
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             r20              = rsq20*rinv20;
 513
 514             /* EWALD ELECTROSTATICS */
 515
 516             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 517             ewrt             = r20*ewtabscale;
 518             ewitab           = ewrt;
 519             eweps            = ewrt-ewitab;
 520             ewitab           = 4*ewitab;
 521             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 522             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 523             felec            = qq20*rinv20*(rinvsq20-felec);
 524
 525             /* Update potential sums from outer loop */
 526             velecsum        += velec;
 527
 528             fscal            = felec;
 529
 530             /* Calculate temporary vectorial force */
 531             tx               = fscal*dx20;
 532             ty               = fscal*dy20;
 533             tz               = fscal*dz20;
 534
 535             /* Update vectorial force */
 536             fix2            += tx;
 537             fiy2            += ty;
 538             fiz2            += tz;
 539             f[j_coord_offset+DIM*0+XX] -= tx;
 540             f[j_coord_offset+DIM*0+YY] -= ty;
 541             f[j_coord_offset+DIM*0+ZZ] -= tz;
 542
 543             /**************************
 544              * CALCULATE INTERACTIONS *
 545              **************************/
 546
 547             r21              = rsq21*rinv21;
 548
 549             /* EWALD ELECTROSTATICS */
 550
 551             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 552             ewrt             = r21*ewtabscale;
 553             ewitab           = ewrt;
 554             eweps            = ewrt-ewitab;
 555             ewitab           = 4*ewitab;
 556             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 557             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 558             felec            = qq21*rinv21*(rinvsq21-felec);
 559
 560             /* Update potential sums from outer loop */
 561             velecsum        += velec;
 562
 563             fscal            = felec;
 564
 565             /* Calculate temporary vectorial force */
 566             tx               = fscal*dx21;
 567             ty               = fscal*dy21;
 568             tz               = fscal*dz21;
 569
 570             /* Update vectorial force */
 571             fix2            += tx;
 572             fiy2            += ty;
 573             fiz2            += tz;
 574             f[j_coord_offset+DIM*1+XX] -= tx;
 575             f[j_coord_offset+DIM*1+YY] -= ty;
 576             f[j_coord_offset+DIM*1+ZZ] -= tz;
 577
 578             /**************************
 579              * CALCULATE INTERACTIONS *
 580              **************************/
 581
 582             r22              = rsq22*rinv22;
 583
 584             /* EWALD ELECTROSTATICS */
 585
 586             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 587             ewrt             = r22*ewtabscale;
 588             ewitab           = ewrt;
 589             eweps            = ewrt-ewitab;
 590             ewitab           = 4*ewitab;
 591             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 592             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 593             felec            = qq22*rinv22*(rinvsq22-felec);
 594
 595             /* Update potential sums from outer loop */
 596             velecsum        += velec;
 597
 598             fscal            = felec;
 599
 600             /* Calculate temporary vectorial force */
 601             tx               = fscal*dx22;
 602             ty               = fscal*dy22;
 603             tz               = fscal*dz22;
 604
 605             /* Update vectorial force */
 606             fix2            += tx;
 607             fiy2            += ty;
 608             fiz2            += tz;
 609             f[j_coord_offset+DIM*2+XX] -= tx;
 610             f[j_coord_offset+DIM*2+YY] -= ty;
 611             f[j_coord_offset+DIM*2+ZZ] -= tz;
 612
 613             /* Inner loop uses 386 flops */
 614         }
 615         /* End of innermost loop */
 616
 617         tx = ty = tz = 0;
 618         f[i_coord_offset+DIM*0+XX] += fix0;
 619         f[i_coord_offset+DIM*0+YY] += fiy0;
 620         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 621         tx                         += fix0;
 622         ty                         += fiy0;
 623         tz                         += fiz0;
 624         f[i_coord_offset+DIM*1+XX] += fix1;
 625         f[i_coord_offset+DIM*1+YY] += fiy1;
 626         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 627         tx                         += fix1;
 628         ty                         += fiy1;
 629         tz                         += fiz1;
 630         f[i_coord_offset+DIM*2+XX] += fix2;
 631         f[i_coord_offset+DIM*2+YY] += fiy2;
 632         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 633         tx                         += fix2;
 634         ty                         += fiy2;
 635         tz                         += fiz2;
 636         fshift[i_shift_offset+XX]  += tx;
 637         fshift[i_shift_offset+YY]  += ty;
 638         fshift[i_shift_offset+ZZ]  += tz;
 639
 640         ggid                        = gid[iidx];
 641         /* Update potential energies */
 642         kernel_data->energygrp_elec[ggid] += velecsum;
 643         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 644
 645         /* Increment number of inner iterations */
 646         inneriter                  += j_index_end - j_index_start;
 647
 648         /* Outer loop uses 32 flops */
 649     }
 650
 651     /* Increment number of outer iterations */
 652     outeriter        += nri;
 653
 654     /* Update outer/inner flops */
 655
 656     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*386);
 657 }
 658 /*
 659  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW3W3_F_c
 660  * Electrostatics interaction: Ewald
 661  * VdW interaction:            LJEwald
 662  * Geometry:                   Water3-Water3
 663  * Calculate force/pot:        Force
 664  */
 665 void
 666 nb_kernel_ElecEw_VdwLJEw_GeomW3W3_F_c
 667                     (t_nblist                    * gmx_restrict       nlist,
 668                      rvec                        * gmx_restrict          xx,
 669                      rvec                        * gmx_restrict          ff,
 670                      t_forcerec                  * gmx_restrict          fr,
 671                      t_mdatoms                   * gmx_restrict     mdatoms,
 672                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 673                      t_nrnb                      * gmx_restrict        nrnb)
 674 {
 675     int              i_shift_offset,i_coord_offset,j_coord_offset;
 676     int              j_index_start,j_index_end;
 677     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 678     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 679     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 680     real             *shiftvec,*fshift,*x,*f;
 681     int              vdwioffset0;
 682     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 683     int              vdwioffset1;
 684     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 685     int              vdwioffset2;
 686     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 687     int              vdwjidx0;
 688     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 689     int              vdwjidx1;
 690     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 691     int              vdwjidx2;
 692     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 693     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 694     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 695     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 696     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 697     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 698     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 699     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 700     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 701     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 702     real             velec,felec,velecsum,facel,crf,krf,krf2;
 703     real             *charge;
 704     int              nvdwtype;
 705     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 706     int              *vdwtype;
 707     real             *vdwparam;
 708     real             c6grid_00;
 709     real             c6grid_01;
 710     real             c6grid_02;
 711     real             c6grid_10;
 712     real             c6grid_11;
 713     real             c6grid_12;
 714     real             c6grid_20;
 715     real             c6grid_21;
 716     real             c6grid_22;
 717     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 718     real             *vdwgridparam;
 719     int              ewitab;
 720     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 721     real             *ewtab;
 722
 723     x                = xx[0];
 724     f                = ff[0];
 725
 726     nri              = nlist->nri;
 727     iinr             = nlist->iinr;
 728     jindex           = nlist->jindex;
 729     jjnr             = nlist->jjnr;
 730     shiftidx         = nlist->shift;
 731     gid              = nlist->gid;
 732     shiftvec         = fr->shift_vec[0];
 733     fshift           = fr->fshift[0];
 734     facel            = fr->epsfac;
 735     charge           = mdatoms->chargeA;
 736     nvdwtype         = fr->ntype;
 737     vdwparam         = fr->nbfp;
 738     vdwtype          = mdatoms->typeA;
 739     vdwgridparam     = fr->ljpme_c6grid;
 740     ewclj            = fr->ewaldcoeff_lj;
 741     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 742     ewclj2           = ewclj*ewclj;
 743     ewclj6           = ewclj2*ewclj2*ewclj2;
 744
 745     sh_ewald         = fr->ic->sh_ewald;
 746     ewtab            = fr->ic->tabq_coul_F;
 747     ewtabscale       = fr->ic->tabq_scale;
 748     ewtabhalfspace   = 0.5/ewtabscale;
 749
 750     /* Setup water-specific parameters */
 751     inr              = nlist->iinr[0];
 752     iq0              = facel*charge[inr+0];
 753     iq1              = facel*charge[inr+1];
 754     iq2              = facel*charge[inr+2];
 755     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 756
 757     jq0              = charge[inr+0];
 758     jq1              = charge[inr+1];
 759     jq2              = charge[inr+2];
 760     vdwjidx0         = 2*vdwtype[inr+0];
 761     qq00             = iq0*jq0;
 762     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 763     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 764     c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 765     qq01             = iq0*jq1;
 766     qq02             = iq0*jq2;
 767     qq10             = iq1*jq0;
 768     qq11             = iq1*jq1;
 769     qq12             = iq1*jq2;
 770     qq20             = iq2*jq0;
 771     qq21             = iq2*jq1;
 772     qq22             = iq2*jq2;
 773
 774     outeriter        = 0;
 775     inneriter        = 0;
 776
 777     /* Start outer loop over neighborlists */
 778     for(iidx=0; iidx<nri; iidx++)
 779     {
 780         /* Load shift vector for this list */
 781         i_shift_offset   = DIM*shiftidx[iidx];
 782         shX              = shiftvec[i_shift_offset+XX];
 783         shY              = shiftvec[i_shift_offset+YY];
 784         shZ              = shiftvec[i_shift_offset+ZZ];
 785
 786         /* Load limits for loop over neighbors */
 787         j_index_start    = jindex[iidx];
 788         j_index_end      = jindex[iidx+1];
 789
 790         /* Get outer coordinate index */
 791         inr              = iinr[iidx];
 792         i_coord_offset   = DIM*inr;
 793
 794         /* Load i particle coords and add shift vector */
 795         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 796         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 797         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 798         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 799         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 800         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 801         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 802         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 803         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 804
 805         fix0             = 0.0;
 806         fiy0             = 0.0;
 807         fiz0             = 0.0;
 808         fix1             = 0.0;
 809         fiy1             = 0.0;
 810         fiz1             = 0.0;
 811         fix2             = 0.0;
 812         fiy2             = 0.0;
 813         fiz2             = 0.0;
 814
 815         /* Start inner kernel loop */
 816         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 817         {
 818             /* Get j neighbor index, and coordinate index */
 819             jnr              = jjnr[jidx];
 820             j_coord_offset   = DIM*jnr;
 821
 822             /* load j atom coordinates */
 823             jx0              = x[j_coord_offset+DIM*0+XX];
 824             jy0              = x[j_coord_offset+DIM*0+YY];
 825             jz0              = x[j_coord_offset+DIM*0+ZZ];
 826             jx1              = x[j_coord_offset+DIM*1+XX];
 827             jy1              = x[j_coord_offset+DIM*1+YY];
 828             jz1              = x[j_coord_offset+DIM*1+ZZ];
 829             jx2              = x[j_coord_offset+DIM*2+XX];
 830             jy2              = x[j_coord_offset+DIM*2+YY];
 831             jz2              = x[j_coord_offset+DIM*2+ZZ];
 832
 833             /* Calculate displacement vector */
 834             dx00             = ix0 - jx0;
 835             dy00             = iy0 - jy0;
 836             dz00             = iz0 - jz0;
 837             dx01             = ix0 - jx1;
 838             dy01             = iy0 - jy1;
 839             dz01             = iz0 - jz1;
 840             dx02             = ix0 - jx2;
 841             dy02             = iy0 - jy2;
 842             dz02             = iz0 - jz2;
 843             dx10             = ix1 - jx0;
 844             dy10             = iy1 - jy0;
 845             dz10             = iz1 - jz0;
 846             dx11             = ix1 - jx1;
 847             dy11             = iy1 - jy1;
 848             dz11             = iz1 - jz1;
 849             dx12             = ix1 - jx2;
 850             dy12             = iy1 - jy2;
 851             dz12             = iz1 - jz2;
 852             dx20             = ix2 - jx0;
 853             dy20             = iy2 - jy0;
 854             dz20             = iz2 - jz0;
 855             dx21             = ix2 - jx1;
 856             dy21             = iy2 - jy1;
 857             dz21             = iz2 - jz1;
 858             dx22             = ix2 - jx2;
 859             dy22             = iy2 - jy2;
 860             dz22             = iz2 - jz2;
 861
 862             /* Calculate squared distance and things based on it */
 863             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 864             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 865             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 866             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 867             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 868             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 869             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 870             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 871             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 872
 873             rinv00           = gmx_invsqrt(rsq00);
 874             rinv01           = gmx_invsqrt(rsq01);
 875             rinv02           = gmx_invsqrt(rsq02);
 876             rinv10           = gmx_invsqrt(rsq10);
 877             rinv11           = gmx_invsqrt(rsq11);
 878             rinv12           = gmx_invsqrt(rsq12);
 879             rinv20           = gmx_invsqrt(rsq20);
 880             rinv21           = gmx_invsqrt(rsq21);
 881             rinv22           = gmx_invsqrt(rsq22);
 882
 883             rinvsq00         = rinv00*rinv00;
 884             rinvsq01         = rinv01*rinv01;
 885             rinvsq02         = rinv02*rinv02;
 886             rinvsq10         = rinv10*rinv10;
 887             rinvsq11         = rinv11*rinv11;
 888             rinvsq12         = rinv12*rinv12;
 889             rinvsq20         = rinv20*rinv20;
 890             rinvsq21         = rinv21*rinv21;
 891             rinvsq22         = rinv22*rinv22;
 892
 893             /**************************
 894              * CALCULATE INTERACTIONS *
 895              **************************/
 896
 897             r00              = rsq00*rinv00;
 898
 899             /* EWALD ELECTROSTATICS */
 900
 901             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 902             ewrt             = r00*ewtabscale;
 903             ewitab           = ewrt;
 904             eweps            = ewrt-ewitab;
 905             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 906             felec            = qq00*rinv00*(rinvsq00-felec);
 907
 908             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 909             ewcljrsq         = ewclj2*rsq00;
 910             exponent         = exp(-ewcljrsq);
 911             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 912             fvdw             = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 913
 914             fscal            = felec+fvdw;
 915
 916             /* Calculate temporary vectorial force */
 917             tx               = fscal*dx00;
 918             ty               = fscal*dy00;
 919             tz               = fscal*dz00;
 920
 921             /* Update vectorial force */
 922             fix0            += tx;
 923             fiy0            += ty;
 924             fiz0            += tz;
 925             f[j_coord_offset+DIM*0+XX] -= tx;
 926             f[j_coord_offset+DIM*0+YY] -= ty;
 927             f[j_coord_offset+DIM*0+ZZ] -= tz;
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             r01              = rsq01*rinv01;
 934
 935             /* EWALD ELECTROSTATICS */
 936
 937             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 938             ewrt             = r01*ewtabscale;
 939             ewitab           = ewrt;
 940             eweps            = ewrt-ewitab;
 941             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 942             felec            = qq01*rinv01*(rinvsq01-felec);
 943
 944             fscal            = felec;
 945
 946             /* Calculate temporary vectorial force */
 947             tx               = fscal*dx01;
 948             ty               = fscal*dy01;
 949             tz               = fscal*dz01;
 950
 951             /* Update vectorial force */
 952             fix0            += tx;
 953             fiy0            += ty;
 954             fiz0            += tz;
 955             f[j_coord_offset+DIM*1+XX] -= tx;
 956             f[j_coord_offset+DIM*1+YY] -= ty;
 957             f[j_coord_offset+DIM*1+ZZ] -= tz;
 958
 959             /**************************
 960              * CALCULATE INTERACTIONS *
 961              **************************/
 962
 963             r02              = rsq02*rinv02;
 964
 965             /* EWALD ELECTROSTATICS */
 966
 967             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 968             ewrt             = r02*ewtabscale;
 969             ewitab           = ewrt;
 970             eweps            = ewrt-ewitab;
 971             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 972             felec            = qq02*rinv02*(rinvsq02-felec);
 973
 974             fscal            = felec;
 975
 976             /* Calculate temporary vectorial force */
 977             tx               = fscal*dx02;
 978             ty               = fscal*dy02;
 979             tz               = fscal*dz02;
 980
 981             /* Update vectorial force */
 982             fix0            += tx;
 983             fiy0            += ty;
 984             fiz0            += tz;
 985             f[j_coord_offset+DIM*2+XX] -= tx;
 986             f[j_coord_offset+DIM*2+YY] -= ty;
 987             f[j_coord_offset+DIM*2+ZZ] -= tz;
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             r10              = rsq10*rinv10;
 994
 995             /* EWALD ELECTROSTATICS */
 996
 997             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 998             ewrt             = r10*ewtabscale;
 999             ewitab           = ewrt;
1000             eweps            = ewrt-ewitab;
1001             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1002             felec            = qq10*rinv10*(rinvsq10-felec);
1003
1004             fscal            = felec;
1005
1006             /* Calculate temporary vectorial force */
1007             tx               = fscal*dx10;
1008             ty               = fscal*dy10;
1009             tz               = fscal*dz10;
1010
1011             /* Update vectorial force */
1012             fix1            += tx;
1013             fiy1            += ty;
1014             fiz1            += tz;
1015             f[j_coord_offset+DIM*0+XX] -= tx;
1016             f[j_coord_offset+DIM*0+YY] -= ty;
1017             f[j_coord_offset+DIM*0+ZZ] -= tz;
1018
1019             /**************************
1020              * CALCULATE INTERACTIONS *
1021              **************************/
1022
1023             r11              = rsq11*rinv11;
1024
1025             /* EWALD ELECTROSTATICS */
1026
1027             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1028             ewrt             = r11*ewtabscale;
1029             ewitab           = ewrt;
1030             eweps            = ewrt-ewitab;
1031             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1032             felec            = qq11*rinv11*(rinvsq11-felec);
1033
1034             fscal            = felec;
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = fscal*dx11;
1038             ty               = fscal*dy11;
1039             tz               = fscal*dz11;
1040
1041             /* Update vectorial force */
1042             fix1            += tx;
1043             fiy1            += ty;
1044             fiz1            += tz;
1045             f[j_coord_offset+DIM*1+XX] -= tx;
1046             f[j_coord_offset+DIM*1+YY] -= ty;
1047             f[j_coord_offset+DIM*1+ZZ] -= tz;
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             r12              = rsq12*rinv12;
1054
1055             /* EWALD ELECTROSTATICS */
1056
1057             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1058             ewrt             = r12*ewtabscale;
1059             ewitab           = ewrt;
1060             eweps            = ewrt-ewitab;
1061             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1062             felec            = qq12*rinv12*(rinvsq12-felec);
1063
1064             fscal            = felec;
1065
1066             /* Calculate temporary vectorial force */
1067             tx               = fscal*dx12;
1068             ty               = fscal*dy12;
1069             tz               = fscal*dz12;
1070
1071             /* Update vectorial force */
1072             fix1            += tx;
1073             fiy1            += ty;
1074             fiz1            += tz;
1075             f[j_coord_offset+DIM*2+XX] -= tx;
1076             f[j_coord_offset+DIM*2+YY] -= ty;
1077             f[j_coord_offset+DIM*2+ZZ] -= tz;
1078
1079             /**************************
1080              * CALCULATE INTERACTIONS *
1081              **************************/
1082
1083             r20              = rsq20*rinv20;
1084
1085             /* EWALD ELECTROSTATICS */
1086
1087             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1088             ewrt             = r20*ewtabscale;
1089             ewitab           = ewrt;
1090             eweps            = ewrt-ewitab;
1091             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1092             felec            = qq20*rinv20*(rinvsq20-felec);
1093
1094             fscal            = felec;
1095
1096             /* Calculate temporary vectorial force */
1097             tx               = fscal*dx20;
1098             ty               = fscal*dy20;
1099             tz               = fscal*dz20;
1100
1101             /* Update vectorial force */
1102             fix2            += tx;
1103             fiy2            += ty;
1104             fiz2            += tz;
1105             f[j_coord_offset+DIM*0+XX] -= tx;
1106             f[j_coord_offset+DIM*0+YY] -= ty;
1107             f[j_coord_offset+DIM*0+ZZ] -= tz;
1108
1109             /**************************
1110              * CALCULATE INTERACTIONS *
1111              **************************/
1112
1113             r21              = rsq21*rinv21;
1114
1115             /* EWALD ELECTROSTATICS */
1116
1117             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1118             ewrt             = r21*ewtabscale;
1119             ewitab           = ewrt;
1120             eweps            = ewrt-ewitab;
1121             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1122             felec            = qq21*rinv21*(rinvsq21-felec);
1123
1124             fscal            = felec;
1125
1126             /* Calculate temporary vectorial force */
1127             tx               = fscal*dx21;
1128             ty               = fscal*dy21;
1129             tz               = fscal*dz21;
1130
1131             /* Update vectorial force */
1132             fix2            += tx;
1133             fiy2            += ty;
1134             fiz2            += tz;
1135             f[j_coord_offset+DIM*1+XX] -= tx;
1136             f[j_coord_offset+DIM*1+YY] -= ty;
1137             f[j_coord_offset+DIM*1+ZZ] -= tz;
1138
1139             /**************************
1140              * CALCULATE INTERACTIONS *
1141              **************************/
1142
1143             r22              = rsq22*rinv22;
1144
1145             /* EWALD ELECTROSTATICS */
1146
1147             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1148             ewrt             = r22*ewtabscale;
1149             ewitab           = ewrt;
1150             eweps            = ewrt-ewitab;
1151             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
1152             felec            = qq22*rinv22*(rinvsq22-felec);
1153
1154             fscal            = felec;
1155
1156             /* Calculate temporary vectorial force */
1157             tx               = fscal*dx22;
1158             ty               = fscal*dy22;
1159             tz               = fscal*dz22;
1160
1161             /* Update vectorial force */
1162             fix2            += tx;
1163             fiy2            += ty;
1164             fiz2            += tz;
1165             f[j_coord_offset+DIM*2+XX] -= tx;
1166             f[j_coord_offset+DIM*2+YY] -= ty;
1167             f[j_coord_offset+DIM*2+ZZ] -= tz;
1168
1169             /* Inner loop uses 318 flops */
1170         }
1171         /* End of innermost loop */
1172
1173         tx = ty = tz = 0;
1174         f[i_coord_offset+DIM*0+XX] += fix0;
1175         f[i_coord_offset+DIM*0+YY] += fiy0;
1176         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1177         tx                         += fix0;
1178         ty                         += fiy0;
1179         tz                         += fiz0;
1180         f[i_coord_offset+DIM*1+XX] += fix1;
1181         f[i_coord_offset+DIM*1+YY] += fiy1;
1182         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1183         tx                         += fix1;
1184         ty                         += fiy1;
1185         tz                         += fiz1;
1186         f[i_coord_offset+DIM*2+XX] += fix2;
1187         f[i_coord_offset+DIM*2+YY] += fiy2;
1188         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1189         tx                         += fix2;
1190         ty                         += fiy2;
1191         tz                         += fiz2;
1192         fshift[i_shift_offset+XX]  += tx;
1193         fshift[i_shift_offset+YY]  += ty;
1194         fshift[i_shift_offset+ZZ]  += tz;
1195
1196         /* Increment number of inner iterations */
1197         inneriter                  += j_index_end - j_index_start;
1198
1199         /* Outer loop uses 30 flops */
1200     }
1201
1202     /* Increment number of outer iterations */
1203     outeriter        += nri;
1204
1205     /* Update outer/inner flops */
1206
1207     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*318);
1208 }