src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwNone_GeomW3W3_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwNone_GeomW3W3_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            None
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEwSw_VdwNone_GeomW3W3_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     int              vdwjidx1;
  65     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  66     int              vdwjidx2;
  67     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  68     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  69     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  70     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  71     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  72     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  73     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  74     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  75     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  76     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              ewitab;
  80     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  81     real             *ewtab;
  82     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  83
  84     x                = xx[0];
  85     f                = ff[0];
  86
  87     nri              = nlist->nri;
  88     iinr             = nlist->iinr;
  89     jindex           = nlist->jindex;
  90     jjnr             = nlist->jjnr;
  91     shiftidx         = nlist->shift;
  92     gid              = nlist->gid;
  93     shiftvec         = fr->shift_vec[0];
  94     fshift           = fr->fshift[0];
  95     facel            = fr->epsfac;
  96     charge           = mdatoms->chargeA;
  97
  98     sh_ewald         = fr->ic->sh_ewald;
  99     ewtab            = fr->ic->tabq_coul_FDV0;
 100     ewtabscale       = fr->ic->tabq_scale;
 101     ewtabhalfspace   = 0.5/ewtabscale;
 102
 103     /* Setup water-specific parameters */
 104     inr              = nlist->iinr[0];
 105     iq0              = facel*charge[inr+0];
 106     iq1              = facel*charge[inr+1];
 107     iq2              = facel*charge[inr+2];
 108
 109     jq0              = charge[inr+0];
 110     jq1              = charge[inr+1];
 111     jq2              = charge[inr+2];
 112     qq00             = iq0*jq0;
 113     qq01             = iq0*jq1;
 114     qq02             = iq0*jq2;
 115     qq10             = iq1*jq0;
 116     qq11             = iq1*jq1;
 117     qq12             = iq1*jq2;
 118     qq20             = iq2*jq0;
 119     qq21             = iq2*jq1;
 120     qq22             = iq2*jq2;
 121
 122     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 123     rcutoff          = fr->rcoulomb;
 124     rcutoff2         = rcutoff*rcutoff;
 125
 126     rswitch          = fr->rcoulomb_switch;
 127     /* Setup switch parameters */
 128     d                = rcutoff-rswitch;
 129     swV3             = -10.0/(d*d*d);
 130     swV4             =  15.0/(d*d*d*d);
 131     swV5             =  -6.0/(d*d*d*d*d);
 132     swF2             = -30.0/(d*d*d);
 133     swF3             =  60.0/(d*d*d*d);
 134     swF4             = -30.0/(d*d*d*d*d);
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144         shX              = shiftvec[i_shift_offset+XX];
 145         shY              = shiftvec[i_shift_offset+YY];
 146         shZ              = shiftvec[i_shift_offset+ZZ];
 147
 148         /* Load limits for loop over neighbors */
 149         j_index_start    = jindex[iidx];
 150         j_index_end      = jindex[iidx+1];
 151
 152         /* Get outer coordinate index */
 153         inr              = iinr[iidx];
 154         i_coord_offset   = DIM*inr;
 155
 156         /* Load i particle coords and add shift vector */
 157         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 158         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 159         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 160         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 161         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 162         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 163         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 164         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 165         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 166
 167         fix0             = 0.0;
 168         fiy0             = 0.0;
 169         fiz0             = 0.0;
 170         fix1             = 0.0;
 171         fiy1             = 0.0;
 172         fiz1             = 0.0;
 173         fix2             = 0.0;
 174         fiy2             = 0.0;
 175         fiz2             = 0.0;
 176
 177         /* Reset potential sums */
 178         velecsum         = 0.0;
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 182         {
 183             /* Get j neighbor index, and coordinate index */
 184             jnr              = jjnr[jidx];
 185             j_coord_offset   = DIM*jnr;
 186
 187             /* load j atom coordinates */
 188             jx0              = x[j_coord_offset+DIM*0+XX];
 189             jy0              = x[j_coord_offset+DIM*0+YY];
 190             jz0              = x[j_coord_offset+DIM*0+ZZ];
 191             jx1              = x[j_coord_offset+DIM*1+XX];
 192             jy1              = x[j_coord_offset+DIM*1+YY];
 193             jz1              = x[j_coord_offset+DIM*1+ZZ];
 194             jx2              = x[j_coord_offset+DIM*2+XX];
 195             jy2              = x[j_coord_offset+DIM*2+YY];
 196             jz2              = x[j_coord_offset+DIM*2+ZZ];
 197
 198             /* Calculate displacement vector */
 199             dx00             = ix0 - jx0;
 200             dy00             = iy0 - jy0;
 201             dz00             = iz0 - jz0;
 202             dx01             = ix0 - jx1;
 203             dy01             = iy0 - jy1;
 204             dz01             = iz0 - jz1;
 205             dx02             = ix0 - jx2;
 206             dy02             = iy0 - jy2;
 207             dz02             = iz0 - jz2;
 208             dx10             = ix1 - jx0;
 209             dy10             = iy1 - jy0;
 210             dz10             = iz1 - jz0;
 211             dx11             = ix1 - jx1;
 212             dy11             = iy1 - jy1;
 213             dz11             = iz1 - jz1;
 214             dx12             = ix1 - jx2;
 215             dy12             = iy1 - jy2;
 216             dz12             = iz1 - jz2;
 217             dx20             = ix2 - jx0;
 218             dy20             = iy2 - jy0;
 219             dz20             = iz2 - jz0;
 220             dx21             = ix2 - jx1;
 221             dy21             = iy2 - jy1;
 222             dz21             = iz2 - jz1;
 223             dx22             = ix2 - jx2;
 224             dy22             = iy2 - jy2;
 225             dz22             = iz2 - jz2;
 226
 227             /* Calculate squared distance and things based on it */
 228             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 229             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 230             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 231             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 232             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 233             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 234             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 235             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 236             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 237
 238             rinv00           = gmx_invsqrt(rsq00);
 239             rinv01           = gmx_invsqrt(rsq01);
 240             rinv02           = gmx_invsqrt(rsq02);
 241             rinv10           = gmx_invsqrt(rsq10);
 242             rinv11           = gmx_invsqrt(rsq11);
 243             rinv12           = gmx_invsqrt(rsq12);
 244             rinv20           = gmx_invsqrt(rsq20);
 245             rinv21           = gmx_invsqrt(rsq21);
 246             rinv22           = gmx_invsqrt(rsq22);
 247
 248             rinvsq00         = rinv00*rinv00;
 249             rinvsq01         = rinv01*rinv01;
 250             rinvsq02         = rinv02*rinv02;
 251             rinvsq10         = rinv10*rinv10;
 252             rinvsq11         = rinv11*rinv11;
 253             rinvsq12         = rinv12*rinv12;
 254             rinvsq20         = rinv20*rinv20;
 255             rinvsq21         = rinv21*rinv21;
 256             rinvsq22         = rinv22*rinv22;
 257
 258             /**************************
 259              * CALCULATE INTERACTIONS *
 260              **************************/
 261
 262             if (rsq00<rcutoff2)
 263             {
 264
 265             r00              = rsq00*rinv00;
 266
 267             /* EWALD ELECTROSTATICS */
 268
 269             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 270             ewrt             = r00*ewtabscale;
 271             ewitab           = ewrt;
 272             eweps            = ewrt-ewitab;
 273             ewitab           = 4*ewitab;
 274             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 275             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 276             felec            = qq00*rinv00*(rinvsq00-felec);
 277
 278             d                = r00-rswitch;
 279             d                = (d>0.0) ? d : 0.0;
 280             d2               = d*d;
 281             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 282
 283             dsw              = d2*(swF2+d*(swF3+d*swF4));
 284
 285             /* Evaluate switch function */
 286             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 287             felec            = felec*sw - rinv00*velec*dsw;
 288             velec           *= sw;
 289
 290             /* Update potential sums from outer loop */
 291             velecsum        += velec;
 292
 293             fscal            = felec;
 294
 295             /* Calculate temporary vectorial force */
 296             tx               = fscal*dx00;
 297             ty               = fscal*dy00;
 298             tz               = fscal*dz00;
 299
 300             /* Update vectorial force */
 301             fix0            += tx;
 302             fiy0            += ty;
 303             fiz0            += tz;
 304             f[j_coord_offset+DIM*0+XX] -= tx;
 305             f[j_coord_offset+DIM*0+YY] -= ty;
 306             f[j_coord_offset+DIM*0+ZZ] -= tz;
 307
 308             }
 309
 310             /**************************
 311              * CALCULATE INTERACTIONS *
 312              **************************/
 313
 314             if (rsq01<rcutoff2)
 315             {
 316
 317             r01              = rsq01*rinv01;
 318
 319             /* EWALD ELECTROSTATICS */
 320
 321             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 322             ewrt             = r01*ewtabscale;
 323             ewitab           = ewrt;
 324             eweps            = ewrt-ewitab;
 325             ewitab           = 4*ewitab;
 326             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 327             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 328             felec            = qq01*rinv01*(rinvsq01-felec);
 329
 330             d                = r01-rswitch;
 331             d                = (d>0.0) ? d : 0.0;
 332             d2               = d*d;
 333             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 334
 335             dsw              = d2*(swF2+d*(swF3+d*swF4));
 336
 337             /* Evaluate switch function */
 338             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 339             felec            = felec*sw - rinv01*velec*dsw;
 340             velec           *= sw;
 341
 342             /* Update potential sums from outer loop */
 343             velecsum        += velec;
 344
 345             fscal            = felec;
 346
 347             /* Calculate temporary vectorial force */
 348             tx               = fscal*dx01;
 349             ty               = fscal*dy01;
 350             tz               = fscal*dz01;
 351
 352             /* Update vectorial force */
 353             fix0            += tx;
 354             fiy0            += ty;
 355             fiz0            += tz;
 356             f[j_coord_offset+DIM*1+XX] -= tx;
 357             f[j_coord_offset+DIM*1+YY] -= ty;
 358             f[j_coord_offset+DIM*1+ZZ] -= tz;
 359
 360             }
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             if (rsq02<rcutoff2)
 367             {
 368
 369             r02              = rsq02*rinv02;
 370
 371             /* EWALD ELECTROSTATICS */
 372
 373             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 374             ewrt             = r02*ewtabscale;
 375             ewitab           = ewrt;
 376             eweps            = ewrt-ewitab;
 377             ewitab           = 4*ewitab;
 378             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 379             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 380             felec            = qq02*rinv02*(rinvsq02-felec);
 381
 382             d                = r02-rswitch;
 383             d                = (d>0.0) ? d : 0.0;
 384             d2               = d*d;
 385             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 386
 387             dsw              = d2*(swF2+d*(swF3+d*swF4));
 388
 389             /* Evaluate switch function */
 390             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 391             felec            = felec*sw - rinv02*velec*dsw;
 392             velec           *= sw;
 393
 394             /* Update potential sums from outer loop */
 395             velecsum        += velec;
 396
 397             fscal            = felec;
 398
 399             /* Calculate temporary vectorial force */
 400             tx               = fscal*dx02;
 401             ty               = fscal*dy02;
 402             tz               = fscal*dz02;
 403
 404             /* Update vectorial force */
 405             fix0            += tx;
 406             fiy0            += ty;
 407             fiz0            += tz;
 408             f[j_coord_offset+DIM*2+XX] -= tx;
 409             f[j_coord_offset+DIM*2+YY] -= ty;
 410             f[j_coord_offset+DIM*2+ZZ] -= tz;
 411
 412             }
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             if (rsq10<rcutoff2)
 419             {
 420
 421             r10              = rsq10*rinv10;
 422
 423             /* EWALD ELECTROSTATICS */
 424
 425             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 426             ewrt             = r10*ewtabscale;
 427             ewitab           = ewrt;
 428             eweps            = ewrt-ewitab;
 429             ewitab           = 4*ewitab;
 430             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 431             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 432             felec            = qq10*rinv10*(rinvsq10-felec);
 433
 434             d                = r10-rswitch;
 435             d                = (d>0.0) ? d : 0.0;
 436             d2               = d*d;
 437             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 438
 439             dsw              = d2*(swF2+d*(swF3+d*swF4));
 440
 441             /* Evaluate switch function */
 442             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 443             felec            = felec*sw - rinv10*velec*dsw;
 444             velec           *= sw;
 445
 446             /* Update potential sums from outer loop */
 447             velecsum        += velec;
 448
 449             fscal            = felec;
 450
 451             /* Calculate temporary vectorial force */
 452             tx               = fscal*dx10;
 453             ty               = fscal*dy10;
 454             tz               = fscal*dz10;
 455
 456             /* Update vectorial force */
 457             fix1            += tx;
 458             fiy1            += ty;
 459             fiz1            += tz;
 460             f[j_coord_offset+DIM*0+XX] -= tx;
 461             f[j_coord_offset+DIM*0+YY] -= ty;
 462             f[j_coord_offset+DIM*0+ZZ] -= tz;
 463
 464             }
 465
 466             /**************************
 467              * CALCULATE INTERACTIONS *
 468              **************************/
 469
 470             if (rsq11<rcutoff2)
 471             {
 472
 473             r11              = rsq11*rinv11;
 474
 475             /* EWALD ELECTROSTATICS */
 476
 477             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 478             ewrt             = r11*ewtabscale;
 479             ewitab           = ewrt;
 480             eweps            = ewrt-ewitab;
 481             ewitab           = 4*ewitab;
 482             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 483             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 484             felec            = qq11*rinv11*(rinvsq11-felec);
 485
 486             d                = r11-rswitch;
 487             d                = (d>0.0) ? d : 0.0;
 488             d2               = d*d;
 489             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 490
 491             dsw              = d2*(swF2+d*(swF3+d*swF4));
 492
 493             /* Evaluate switch function */
 494             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 495             felec            = felec*sw - rinv11*velec*dsw;
 496             velec           *= sw;
 497
 498             /* Update potential sums from outer loop */
 499             velecsum        += velec;
 500
 501             fscal            = felec;
 502
 503             /* Calculate temporary vectorial force */
 504             tx               = fscal*dx11;
 505             ty               = fscal*dy11;
 506             tz               = fscal*dz11;
 507
 508             /* Update vectorial force */
 509             fix1            += tx;
 510             fiy1            += ty;
 511             fiz1            += tz;
 512             f[j_coord_offset+DIM*1+XX] -= tx;
 513             f[j_coord_offset+DIM*1+YY] -= ty;
 514             f[j_coord_offset+DIM*1+ZZ] -= tz;
 515
 516             }
 517
 518             /**************************
 519              * CALCULATE INTERACTIONS *
 520              **************************/
 521
 522             if (rsq12<rcutoff2)
 523             {
 524
 525             r12              = rsq12*rinv12;
 526
 527             /* EWALD ELECTROSTATICS */
 528
 529             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 530             ewrt             = r12*ewtabscale;
 531             ewitab           = ewrt;
 532             eweps            = ewrt-ewitab;
 533             ewitab           = 4*ewitab;
 534             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 535             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 536             felec            = qq12*rinv12*(rinvsq12-felec);
 537
 538             d                = r12-rswitch;
 539             d                = (d>0.0) ? d : 0.0;
 540             d2               = d*d;
 541             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 542
 543             dsw              = d2*(swF2+d*(swF3+d*swF4));
 544
 545             /* Evaluate switch function */
 546             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 547             felec            = felec*sw - rinv12*velec*dsw;
 548             velec           *= sw;
 549
 550             /* Update potential sums from outer loop */
 551             velecsum        += velec;
 552
 553             fscal            = felec;
 554
 555             /* Calculate temporary vectorial force */
 556             tx               = fscal*dx12;
 557             ty               = fscal*dy12;
 558             tz               = fscal*dz12;
 559
 560             /* Update vectorial force */
 561             fix1            += tx;
 562             fiy1            += ty;
 563             fiz1            += tz;
 564             f[j_coord_offset+DIM*2+XX] -= tx;
 565             f[j_coord_offset+DIM*2+YY] -= ty;
 566             f[j_coord_offset+DIM*2+ZZ] -= tz;
 567
 568             }
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             if (rsq20<rcutoff2)
 575             {
 576
 577             r20              = rsq20*rinv20;
 578
 579             /* EWALD ELECTROSTATICS */
 580
 581             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 582             ewrt             = r20*ewtabscale;
 583             ewitab           = ewrt;
 584             eweps            = ewrt-ewitab;
 585             ewitab           = 4*ewitab;
 586             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 587             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 588             felec            = qq20*rinv20*(rinvsq20-felec);
 589
 590             d                = r20-rswitch;
 591             d                = (d>0.0) ? d : 0.0;
 592             d2               = d*d;
 593             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 594
 595             dsw              = d2*(swF2+d*(swF3+d*swF4));
 596
 597             /* Evaluate switch function */
 598             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 599             felec            = felec*sw - rinv20*velec*dsw;
 600             velec           *= sw;
 601
 602             /* Update potential sums from outer loop */
 603             velecsum        += velec;
 604
 605             fscal            = felec;
 606
 607             /* Calculate temporary vectorial force */
 608             tx               = fscal*dx20;
 609             ty               = fscal*dy20;
 610             tz               = fscal*dz20;
 611
 612             /* Update vectorial force */
 613             fix2            += tx;
 614             fiy2            += ty;
 615             fiz2            += tz;
 616             f[j_coord_offset+DIM*0+XX] -= tx;
 617             f[j_coord_offset+DIM*0+YY] -= ty;
 618             f[j_coord_offset+DIM*0+ZZ] -= tz;
 619
 620             }
 621
 622             /**************************
 623              * CALCULATE INTERACTIONS *
 624              **************************/
 625
 626             if (rsq21<rcutoff2)
 627             {
 628
 629             r21              = rsq21*rinv21;
 630
 631             /* EWALD ELECTROSTATICS */
 632
 633             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 634             ewrt             = r21*ewtabscale;
 635             ewitab           = ewrt;
 636             eweps            = ewrt-ewitab;
 637             ewitab           = 4*ewitab;
 638             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 639             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 640             felec            = qq21*rinv21*(rinvsq21-felec);
 641
 642             d                = r21-rswitch;
 643             d                = (d>0.0) ? d : 0.0;
 644             d2               = d*d;
 645             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 646
 647             dsw              = d2*(swF2+d*(swF3+d*swF4));
 648
 649             /* Evaluate switch function */
 650             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 651             felec            = felec*sw - rinv21*velec*dsw;
 652             velec           *= sw;
 653
 654             /* Update potential sums from outer loop */
 655             velecsum        += velec;
 656
 657             fscal            = felec;
 658
 659             /* Calculate temporary vectorial force */
 660             tx               = fscal*dx21;
 661             ty               = fscal*dy21;
 662             tz               = fscal*dz21;
 663
 664             /* Update vectorial force */
 665             fix2            += tx;
 666             fiy2            += ty;
 667             fiz2            += tz;
 668             f[j_coord_offset+DIM*1+XX] -= tx;
 669             f[j_coord_offset+DIM*1+YY] -= ty;
 670             f[j_coord_offset+DIM*1+ZZ] -= tz;
 671
 672             }
 673
 674             /**************************
 675              * CALCULATE INTERACTIONS *
 676              **************************/
 677
 678             if (rsq22<rcutoff2)
 679             {
 680
 681             r22              = rsq22*rinv22;
 682
 683             /* EWALD ELECTROSTATICS */
 684
 685             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 686             ewrt             = r22*ewtabscale;
 687             ewitab           = ewrt;
 688             eweps            = ewrt-ewitab;
 689             ewitab           = 4*ewitab;
 690             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 691             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 692             felec            = qq22*rinv22*(rinvsq22-felec);
 693
 694             d                = r22-rswitch;
 695             d                = (d>0.0) ? d : 0.0;
 696             d2               = d*d;
 697             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 698
 699             dsw              = d2*(swF2+d*(swF3+d*swF4));
 700
 701             /* Evaluate switch function */
 702             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 703             felec            = felec*sw - rinv22*velec*dsw;
 704             velec           *= sw;
 705
 706             /* Update potential sums from outer loop */
 707             velecsum        += velec;
 708
 709             fscal            = felec;
 710
 711             /* Calculate temporary vectorial force */
 712             tx               = fscal*dx22;
 713             ty               = fscal*dy22;
 714             tz               = fscal*dz22;
 715
 716             /* Update vectorial force */
 717             fix2            += tx;
 718             fiy2            += ty;
 719             fiz2            += tz;
 720             f[j_coord_offset+DIM*2+XX] -= tx;
 721             f[j_coord_offset+DIM*2+YY] -= ty;
 722             f[j_coord_offset+DIM*2+ZZ] -= tz;
 723
 724             }
 725
 726             /* Inner loop uses 522 flops */
 727         }
 728         /* End of innermost loop */
 729
 730         tx = ty = tz = 0;
 731         f[i_coord_offset+DIM*0+XX] += fix0;
 732         f[i_coord_offset+DIM*0+YY] += fiy0;
 733         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 734         tx                         += fix0;
 735         ty                         += fiy0;
 736         tz                         += fiz0;
 737         f[i_coord_offset+DIM*1+XX] += fix1;
 738         f[i_coord_offset+DIM*1+YY] += fiy1;
 739         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 740         tx                         += fix1;
 741         ty                         += fiy1;
 742         tz                         += fiz1;
 743         f[i_coord_offset+DIM*2+XX] += fix2;
 744         f[i_coord_offset+DIM*2+YY] += fiy2;
 745         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 746         tx                         += fix2;
 747         ty                         += fiy2;
 748         tz                         += fiz2;
 749         fshift[i_shift_offset+XX]  += tx;
 750         fshift[i_shift_offset+YY]  += ty;
 751         fshift[i_shift_offset+ZZ]  += tz;
 752
 753         ggid                        = gid[iidx];
 754         /* Update potential energies */
 755         kernel_data->energygrp_elec[ggid] += velecsum;
 756
 757         /* Increment number of inner iterations */
 758         inneriter                  += j_index_end - j_index_start;
 759
 760         /* Outer loop uses 31 flops */
 761     }
 762
 763     /* Increment number of outer iterations */
 764     outeriter        += nri;
 765
 766     /* Update outer/inner flops */
 767
 768     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*522);
 769 }
 770 /*
 771  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwNone_GeomW3W3_F_c
 772  * Electrostatics interaction: Ewald
 773  * VdW interaction:            None
 774  * Geometry:                   Water3-Water3
 775  * Calculate force/pot:        Force
 776  */
 777 void
 778 nb_kernel_ElecEwSw_VdwNone_GeomW3W3_F_c
 779                     (t_nblist * gmx_restrict                nlist,
 780                      rvec * gmx_restrict                    xx,
 781                      rvec * gmx_restrict                    ff,
 782                      t_forcerec * gmx_restrict              fr,
 783                      t_mdatoms * gmx_restrict               mdatoms,
 784                      nb_kernel_data_t * gmx_restrict        kernel_data,
 785                      t_nrnb * gmx_restrict                  nrnb)
 786 {
 787     int              i_shift_offset,i_coord_offset,j_coord_offset;
 788     int              j_index_start,j_index_end;
 789     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 790     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 791     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 792     real             *shiftvec,*fshift,*x,*f;
 793     int              vdwioffset0;
 794     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 795     int              vdwioffset1;
 796     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 797     int              vdwioffset2;
 798     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 799     int              vdwjidx0;
 800     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 801     int              vdwjidx1;
 802     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 803     int              vdwjidx2;
 804     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 805     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 806     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 807     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 808     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 809     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 810     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 811     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 812     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 813     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 814     real             velec,felec,velecsum,facel,crf,krf,krf2;
 815     real             *charge;
 816     int              ewitab;
 817     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 818     real             *ewtab;
 819     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 820
 821     x                = xx[0];
 822     f                = ff[0];
 823
 824     nri              = nlist->nri;
 825     iinr             = nlist->iinr;
 826     jindex           = nlist->jindex;
 827     jjnr             = nlist->jjnr;
 828     shiftidx         = nlist->shift;
 829     gid              = nlist->gid;
 830     shiftvec         = fr->shift_vec[0];
 831     fshift           = fr->fshift[0];
 832     facel            = fr->epsfac;
 833     charge           = mdatoms->chargeA;
 834
 835     sh_ewald         = fr->ic->sh_ewald;
 836     ewtab            = fr->ic->tabq_coul_FDV0;
 837     ewtabscale       = fr->ic->tabq_scale;
 838     ewtabhalfspace   = 0.5/ewtabscale;
 839
 840     /* Setup water-specific parameters */
 841     inr              = nlist->iinr[0];
 842     iq0              = facel*charge[inr+0];
 843     iq1              = facel*charge[inr+1];
 844     iq2              = facel*charge[inr+2];
 845
 846     jq0              = charge[inr+0];
 847     jq1              = charge[inr+1];
 848     jq2              = charge[inr+2];
 849     qq00             = iq0*jq0;
 850     qq01             = iq0*jq1;
 851     qq02             = iq0*jq2;
 852     qq10             = iq1*jq0;
 853     qq11             = iq1*jq1;
 854     qq12             = iq1*jq2;
 855     qq20             = iq2*jq0;
 856     qq21             = iq2*jq1;
 857     qq22             = iq2*jq2;
 858
 859     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 860     rcutoff          = fr->rcoulomb;
 861     rcutoff2         = rcutoff*rcutoff;
 862
 863     rswitch          = fr->rcoulomb_switch;
 864     /* Setup switch parameters */
 865     d                = rcutoff-rswitch;
 866     swV3             = -10.0/(d*d*d);
 867     swV4             =  15.0/(d*d*d*d);
 868     swV5             =  -6.0/(d*d*d*d*d);
 869     swF2             = -30.0/(d*d*d);
 870     swF3             =  60.0/(d*d*d*d);
 871     swF4             = -30.0/(d*d*d*d*d);
 872
 873     outeriter        = 0;
 874     inneriter        = 0;
 875
 876     /* Start outer loop over neighborlists */
 877     for(iidx=0; iidx<nri; iidx++)
 878     {
 879         /* Load shift vector for this list */
 880         i_shift_offset   = DIM*shiftidx[iidx];
 881         shX              = shiftvec[i_shift_offset+XX];
 882         shY              = shiftvec[i_shift_offset+YY];
 883         shZ              = shiftvec[i_shift_offset+ZZ];
 884
 885         /* Load limits for loop over neighbors */
 886         j_index_start    = jindex[iidx];
 887         j_index_end      = jindex[iidx+1];
 888
 889         /* Get outer coordinate index */
 890         inr              = iinr[iidx];
 891         i_coord_offset   = DIM*inr;
 892
 893         /* Load i particle coords and add shift vector */
 894         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 895         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 896         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 897         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 898         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 899         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 900         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 901         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 902         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 903
 904         fix0             = 0.0;
 905         fiy0             = 0.0;
 906         fiz0             = 0.0;
 907         fix1             = 0.0;
 908         fiy1             = 0.0;
 909         fiz1             = 0.0;
 910         fix2             = 0.0;
 911         fiy2             = 0.0;
 912         fiz2             = 0.0;
 913
 914         /* Start inner kernel loop */
 915         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 916         {
 917             /* Get j neighbor index, and coordinate index */
 918             jnr              = jjnr[jidx];
 919             j_coord_offset   = DIM*jnr;
 920
 921             /* load j atom coordinates */
 922             jx0              = x[j_coord_offset+DIM*0+XX];
 923             jy0              = x[j_coord_offset+DIM*0+YY];
 924             jz0              = x[j_coord_offset+DIM*0+ZZ];
 925             jx1              = x[j_coord_offset+DIM*1+XX];
 926             jy1              = x[j_coord_offset+DIM*1+YY];
 927             jz1              = x[j_coord_offset+DIM*1+ZZ];
 928             jx2              = x[j_coord_offset+DIM*2+XX];
 929             jy2              = x[j_coord_offset+DIM*2+YY];
 930             jz2              = x[j_coord_offset+DIM*2+ZZ];
 931
 932             /* Calculate displacement vector */
 933             dx00             = ix0 - jx0;
 934             dy00             = iy0 - jy0;
 935             dz00             = iz0 - jz0;
 936             dx01             = ix0 - jx1;
 937             dy01             = iy0 - jy1;
 938             dz01             = iz0 - jz1;
 939             dx02             = ix0 - jx2;
 940             dy02             = iy0 - jy2;
 941             dz02             = iz0 - jz2;
 942             dx10             = ix1 - jx0;
 943             dy10             = iy1 - jy0;
 944             dz10             = iz1 - jz0;
 945             dx11             = ix1 - jx1;
 946             dy11             = iy1 - jy1;
 947             dz11             = iz1 - jz1;
 948             dx12             = ix1 - jx2;
 949             dy12             = iy1 - jy2;
 950             dz12             = iz1 - jz2;
 951             dx20             = ix2 - jx0;
 952             dy20             = iy2 - jy0;
 953             dz20             = iz2 - jz0;
 954             dx21             = ix2 - jx1;
 955             dy21             = iy2 - jy1;
 956             dz21             = iz2 - jz1;
 957             dx22             = ix2 - jx2;
 958             dy22             = iy2 - jy2;
 959             dz22             = iz2 - jz2;
 960
 961             /* Calculate squared distance and things based on it */
 962             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 963             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 964             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 965             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 966             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 967             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 968             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 969             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 970             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 971
 972             rinv00           = gmx_invsqrt(rsq00);
 973             rinv01           = gmx_invsqrt(rsq01);
 974             rinv02           = gmx_invsqrt(rsq02);
 975             rinv10           = gmx_invsqrt(rsq10);
 976             rinv11           = gmx_invsqrt(rsq11);
 977             rinv12           = gmx_invsqrt(rsq12);
 978             rinv20           = gmx_invsqrt(rsq20);
 979             rinv21           = gmx_invsqrt(rsq21);
 980             rinv22           = gmx_invsqrt(rsq22);
 981
 982             rinvsq00         = rinv00*rinv00;
 983             rinvsq01         = rinv01*rinv01;
 984             rinvsq02         = rinv02*rinv02;
 985             rinvsq10         = rinv10*rinv10;
 986             rinvsq11         = rinv11*rinv11;
 987             rinvsq12         = rinv12*rinv12;
 988             rinvsq20         = rinv20*rinv20;
 989             rinvsq21         = rinv21*rinv21;
 990             rinvsq22         = rinv22*rinv22;
 991
 992             /**************************
 993              * CALCULATE INTERACTIONS *
 994              **************************/
 995
 996             if (rsq00<rcutoff2)
 997             {
 998
 999             r00              = rsq00*rinv00;
1000
1001             /* EWALD ELECTROSTATICS */
1002
1003             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1004             ewrt             = r00*ewtabscale;
1005             ewitab           = ewrt;
1006             eweps            = ewrt-ewitab;
1007             ewitab           = 4*ewitab;
1008             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1009             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1010             felec            = qq00*rinv00*(rinvsq00-felec);
1011
1012             d                = r00-rswitch;
1013             d                = (d>0.0) ? d : 0.0;
1014             d2               = d*d;
1015             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1016
1017             dsw              = d2*(swF2+d*(swF3+d*swF4));
1018
1019             /* Evaluate switch function */
1020             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1021             felec            = felec*sw - rinv00*velec*dsw;
1022
1023             fscal            = felec;
1024
1025             /* Calculate temporary vectorial force */
1026             tx               = fscal*dx00;
1027             ty               = fscal*dy00;
1028             tz               = fscal*dz00;
1029
1030             /* Update vectorial force */
1031             fix0            += tx;
1032             fiy0            += ty;
1033             fiz0            += tz;
1034             f[j_coord_offset+DIM*0+XX] -= tx;
1035             f[j_coord_offset+DIM*0+YY] -= ty;
1036             f[j_coord_offset+DIM*0+ZZ] -= tz;
1037
1038             }
1039
1040             /**************************
1041              * CALCULATE INTERACTIONS *
1042              **************************/
1043
1044             if (rsq01<rcutoff2)
1045             {
1046
1047             r01              = rsq01*rinv01;
1048
1049             /* EWALD ELECTROSTATICS */
1050
1051             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1052             ewrt             = r01*ewtabscale;
1053             ewitab           = ewrt;
1054             eweps            = ewrt-ewitab;
1055             ewitab           = 4*ewitab;
1056             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1057             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1058             felec            = qq01*rinv01*(rinvsq01-felec);
1059
1060             d                = r01-rswitch;
1061             d                = (d>0.0) ? d : 0.0;
1062             d2               = d*d;
1063             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1064
1065             dsw              = d2*(swF2+d*(swF3+d*swF4));
1066
1067             /* Evaluate switch function */
1068             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1069             felec            = felec*sw - rinv01*velec*dsw;
1070
1071             fscal            = felec;
1072
1073             /* Calculate temporary vectorial force */
1074             tx               = fscal*dx01;
1075             ty               = fscal*dy01;
1076             tz               = fscal*dz01;
1077
1078             /* Update vectorial force */
1079             fix0            += tx;
1080             fiy0            += ty;
1081             fiz0            += tz;
1082             f[j_coord_offset+DIM*1+XX] -= tx;
1083             f[j_coord_offset+DIM*1+YY] -= ty;
1084             f[j_coord_offset+DIM*1+ZZ] -= tz;
1085
1086             }
1087
1088             /**************************
1089              * CALCULATE INTERACTIONS *
1090              **************************/
1091
1092             if (rsq02<rcutoff2)
1093             {
1094
1095             r02              = rsq02*rinv02;
1096
1097             /* EWALD ELECTROSTATICS */
1098
1099             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1100             ewrt             = r02*ewtabscale;
1101             ewitab           = ewrt;
1102             eweps            = ewrt-ewitab;
1103             ewitab           = 4*ewitab;
1104             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1105             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1106             felec            = qq02*rinv02*(rinvsq02-felec);
1107
1108             d                = r02-rswitch;
1109             d                = (d>0.0) ? d : 0.0;
1110             d2               = d*d;
1111             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1112
1113             dsw              = d2*(swF2+d*(swF3+d*swF4));
1114
1115             /* Evaluate switch function */
1116             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1117             felec            = felec*sw - rinv02*velec*dsw;
1118
1119             fscal            = felec;
1120
1121             /* Calculate temporary vectorial force */
1122             tx               = fscal*dx02;
1123             ty               = fscal*dy02;
1124             tz               = fscal*dz02;
1125
1126             /* Update vectorial force */
1127             fix0            += tx;
1128             fiy0            += ty;
1129             fiz0            += tz;
1130             f[j_coord_offset+DIM*2+XX] -= tx;
1131             f[j_coord_offset+DIM*2+YY] -= ty;
1132             f[j_coord_offset+DIM*2+ZZ] -= tz;
1133
1134             }
1135
1136             /**************************
1137              * CALCULATE INTERACTIONS *
1138              **************************/
1139
1140             if (rsq10<rcutoff2)
1141             {
1142
1143             r10              = rsq10*rinv10;
1144
1145             /* EWALD ELECTROSTATICS */
1146
1147             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1148             ewrt             = r10*ewtabscale;
1149             ewitab           = ewrt;
1150             eweps            = ewrt-ewitab;
1151             ewitab           = 4*ewitab;
1152             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1153             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1154             felec            = qq10*rinv10*(rinvsq10-felec);
1155
1156             d                = r10-rswitch;
1157             d                = (d>0.0) ? d : 0.0;
1158             d2               = d*d;
1159             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1160
1161             dsw              = d2*(swF2+d*(swF3+d*swF4));
1162
1163             /* Evaluate switch function */
1164             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1165             felec            = felec*sw - rinv10*velec*dsw;
1166
1167             fscal            = felec;
1168
1169             /* Calculate temporary vectorial force */
1170             tx               = fscal*dx10;
1171             ty               = fscal*dy10;
1172             tz               = fscal*dz10;
1173
1174             /* Update vectorial force */
1175             fix1            += tx;
1176             fiy1            += ty;
1177             fiz1            += tz;
1178             f[j_coord_offset+DIM*0+XX] -= tx;
1179             f[j_coord_offset+DIM*0+YY] -= ty;
1180             f[j_coord_offset+DIM*0+ZZ] -= tz;
1181
1182             }
1183
1184             /**************************
1185              * CALCULATE INTERACTIONS *
1186              **************************/
1187
1188             if (rsq11<rcutoff2)
1189             {
1190
1191             r11              = rsq11*rinv11;
1192
1193             /* EWALD ELECTROSTATICS */
1194
1195             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1196             ewrt             = r11*ewtabscale;
1197             ewitab           = ewrt;
1198             eweps            = ewrt-ewitab;
1199             ewitab           = 4*ewitab;
1200             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1201             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1202             felec            = qq11*rinv11*(rinvsq11-felec);
1203
1204             d                = r11-rswitch;
1205             d                = (d>0.0) ? d : 0.0;
1206             d2               = d*d;
1207             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1208
1209             dsw              = d2*(swF2+d*(swF3+d*swF4));
1210
1211             /* Evaluate switch function */
1212             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1213             felec            = felec*sw - rinv11*velec*dsw;
1214
1215             fscal            = felec;
1216
1217             /* Calculate temporary vectorial force */
1218             tx               = fscal*dx11;
1219             ty               = fscal*dy11;
1220             tz               = fscal*dz11;
1221
1222             /* Update vectorial force */
1223             fix1            += tx;
1224             fiy1            += ty;
1225             fiz1            += tz;
1226             f[j_coord_offset+DIM*1+XX] -= tx;
1227             f[j_coord_offset+DIM*1+YY] -= ty;
1228             f[j_coord_offset+DIM*1+ZZ] -= tz;
1229
1230             }
1231
1232             /**************************
1233              * CALCULATE INTERACTIONS *
1234              **************************/
1235
1236             if (rsq12<rcutoff2)
1237             {
1238
1239             r12              = rsq12*rinv12;
1240
1241             /* EWALD ELECTROSTATICS */
1242
1243             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1244             ewrt             = r12*ewtabscale;
1245             ewitab           = ewrt;
1246             eweps            = ewrt-ewitab;
1247             ewitab           = 4*ewitab;
1248             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1249             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1250             felec            = qq12*rinv12*(rinvsq12-felec);
1251
1252             d                = r12-rswitch;
1253             d                = (d>0.0) ? d : 0.0;
1254             d2               = d*d;
1255             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1256
1257             dsw              = d2*(swF2+d*(swF3+d*swF4));
1258
1259             /* Evaluate switch function */
1260             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1261             felec            = felec*sw - rinv12*velec*dsw;
1262
1263             fscal            = felec;
1264
1265             /* Calculate temporary vectorial force */
1266             tx               = fscal*dx12;
1267             ty               = fscal*dy12;
1268             tz               = fscal*dz12;
1269
1270             /* Update vectorial force */
1271             fix1            += tx;
1272             fiy1            += ty;
1273             fiz1            += tz;
1274             f[j_coord_offset+DIM*2+XX] -= tx;
1275             f[j_coord_offset+DIM*2+YY] -= ty;
1276             f[j_coord_offset+DIM*2+ZZ] -= tz;
1277
1278             }
1279
1280             /**************************
1281              * CALCULATE INTERACTIONS *
1282              **************************/
1283
1284             if (rsq20<rcutoff2)
1285             {
1286
1287             r20              = rsq20*rinv20;
1288
1289             /* EWALD ELECTROSTATICS */
1290
1291             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1292             ewrt             = r20*ewtabscale;
1293             ewitab           = ewrt;
1294             eweps            = ewrt-ewitab;
1295             ewitab           = 4*ewitab;
1296             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1297             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1298             felec            = qq20*rinv20*(rinvsq20-felec);
1299
1300             d                = r20-rswitch;
1301             d                = (d>0.0) ? d : 0.0;
1302             d2               = d*d;
1303             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1304
1305             dsw              = d2*(swF2+d*(swF3+d*swF4));
1306
1307             /* Evaluate switch function */
1308             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1309             felec            = felec*sw - rinv20*velec*dsw;
1310
1311             fscal            = felec;
1312
1313             /* Calculate temporary vectorial force */
1314             tx               = fscal*dx20;
1315             ty               = fscal*dy20;
1316             tz               = fscal*dz20;
1317
1318             /* Update vectorial force */
1319             fix2            += tx;
1320             fiy2            += ty;
1321             fiz2            += tz;
1322             f[j_coord_offset+DIM*0+XX] -= tx;
1323             f[j_coord_offset+DIM*0+YY] -= ty;
1324             f[j_coord_offset+DIM*0+ZZ] -= tz;
1325
1326             }
1327
1328             /**************************
1329              * CALCULATE INTERACTIONS *
1330              **************************/
1331
1332             if (rsq21<rcutoff2)
1333             {
1334
1335             r21              = rsq21*rinv21;
1336
1337             /* EWALD ELECTROSTATICS */
1338
1339             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1340             ewrt             = r21*ewtabscale;
1341             ewitab           = ewrt;
1342             eweps            = ewrt-ewitab;
1343             ewitab           = 4*ewitab;
1344             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1345             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1346             felec            = qq21*rinv21*(rinvsq21-felec);
1347
1348             d                = r21-rswitch;
1349             d                = (d>0.0) ? d : 0.0;
1350             d2               = d*d;
1351             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1352
1353             dsw              = d2*(swF2+d*(swF3+d*swF4));
1354
1355             /* Evaluate switch function */
1356             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1357             felec            = felec*sw - rinv21*velec*dsw;
1358
1359             fscal            = felec;
1360
1361             /* Calculate temporary vectorial force */
1362             tx               = fscal*dx21;
1363             ty               = fscal*dy21;
1364             tz               = fscal*dz21;
1365
1366             /* Update vectorial force */
1367             fix2            += tx;
1368             fiy2            += ty;
1369             fiz2            += tz;
1370             f[j_coord_offset+DIM*1+XX] -= tx;
1371             f[j_coord_offset+DIM*1+YY] -= ty;
1372             f[j_coord_offset+DIM*1+ZZ] -= tz;
1373
1374             }
1375
1376             /**************************
1377              * CALCULATE INTERACTIONS *
1378              **************************/
1379
1380             if (rsq22<rcutoff2)
1381             {
1382
1383             r22              = rsq22*rinv22;
1384
1385             /* EWALD ELECTROSTATICS */
1386
1387             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1388             ewrt             = r22*ewtabscale;
1389             ewitab           = ewrt;
1390             eweps            = ewrt-ewitab;
1391             ewitab           = 4*ewitab;
1392             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1393             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1394             felec            = qq22*rinv22*(rinvsq22-felec);
1395
1396             d                = r22-rswitch;
1397             d                = (d>0.0) ? d : 0.0;
1398             d2               = d*d;
1399             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1400
1401             dsw              = d2*(swF2+d*(swF3+d*swF4));
1402
1403             /* Evaluate switch function */
1404             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1405             felec            = felec*sw - rinv22*velec*dsw;
1406
1407             fscal            = felec;
1408
1409             /* Calculate temporary vectorial force */
1410             tx               = fscal*dx22;
1411             ty               = fscal*dy22;
1412             tz               = fscal*dz22;
1413
1414             /* Update vectorial force */
1415             fix2            += tx;
1416             fiy2            += ty;
1417             fiz2            += tz;
1418             f[j_coord_offset+DIM*2+XX] -= tx;
1419             f[j_coord_offset+DIM*2+YY] -= ty;
1420             f[j_coord_offset+DIM*2+ZZ] -= tz;
1421
1422             }
1423
1424             /* Inner loop uses 504 flops */
1425         }
1426         /* End of innermost loop */
1427
1428         tx = ty = tz = 0;
1429         f[i_coord_offset+DIM*0+XX] += fix0;
1430         f[i_coord_offset+DIM*0+YY] += fiy0;
1431         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1432         tx                         += fix0;
1433         ty                         += fiy0;
1434         tz                         += fiz0;
1435         f[i_coord_offset+DIM*1+XX] += fix1;
1436         f[i_coord_offset+DIM*1+YY] += fiy1;
1437         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1438         tx                         += fix1;
1439         ty                         += fiy1;
1440         tz                         += fiz1;
1441         f[i_coord_offset+DIM*2+XX] += fix2;
1442         f[i_coord_offset+DIM*2+YY] += fiy2;
1443         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1444         tx                         += fix2;
1445         ty                         += fiy2;
1446         tz                         += fiz2;
1447         fshift[i_shift_offset+XX]  += tx;
1448         fshift[i_shift_offset+YY]  += ty;
1449         fshift[i_shift_offset+ZZ]  += tz;
1450
1451         /* Increment number of inner iterations */
1452         inneriter                  += j_index_end - j_index_start;
1453
1454         /* Outer loop uses 30 flops */
1455     }
1456
1457     /* Increment number of outer iterations */
1458     outeriter        += nri;
1459
1460     /* Update outer/inner flops */
1461
1462     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*504);
1463 }