src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwNone_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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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwNone_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSw_VdwNone_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              ewitab;
  96     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  97     real             *ewtab;
  98     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  99
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = fr->epsfac;
 112     charge           = mdatoms->chargeA;
 113
 114     sh_ewald         = fr->ic->sh_ewald;
 115     ewtab            = fr->ic->tabq_coul_FDV0;
 116     ewtabscale       = fr->ic->tabq_scale;
 117     ewtabhalfspace   = 0.5/ewtabscale;
 118
 119     /* Setup water-specific parameters */
 120     inr              = nlist->iinr[0];
 121     iq0              = facel*charge[inr+0];
 122     iq1              = facel*charge[inr+1];
 123     iq2              = facel*charge[inr+2];
 124
 125     jq0              = charge[inr+0];
 126     jq1              = charge[inr+1];
 127     jq2              = charge[inr+2];
 128     qq00             = iq0*jq0;
 129     qq01             = iq0*jq1;
 130     qq02             = iq0*jq2;
 131     qq10             = iq1*jq0;
 132     qq11             = iq1*jq1;
 133     qq12             = iq1*jq2;
 134     qq20             = iq2*jq0;
 135     qq21             = iq2*jq1;
 136     qq22             = iq2*jq2;
 137
 138     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 139     rcutoff          = fr->rcoulomb;
 140     rcutoff2         = rcutoff*rcutoff;
 141
 142     rswitch          = fr->rcoulomb_switch;
 143     /* Setup switch parameters */
 144     d                = rcutoff-rswitch;
 145     swV3             = -10.0/(d*d*d);
 146     swV4             =  15.0/(d*d*d*d);
 147     swV5             =  -6.0/(d*d*d*d*d);
 148     swF2             = -30.0/(d*d*d);
 149     swF3             =  60.0/(d*d*d*d);
 150     swF4             = -30.0/(d*d*d*d*d);
 151
 152     outeriter        = 0;
 153     inneriter        = 0;
 154
 155     /* Start outer loop over neighborlists */
 156     for(iidx=0; iidx<nri; iidx++)
 157     {
 158         /* Load shift vector for this list */
 159         i_shift_offset   = DIM*shiftidx[iidx];
 160         shX              = shiftvec[i_shift_offset+XX];
 161         shY              = shiftvec[i_shift_offset+YY];
 162         shZ              = shiftvec[i_shift_offset+ZZ];
 163
 164         /* Load limits for loop over neighbors */
 165         j_index_start    = jindex[iidx];
 166         j_index_end      = jindex[iidx+1];
 167
 168         /* Get outer coordinate index */
 169         inr              = iinr[iidx];
 170         i_coord_offset   = DIM*inr;
 171
 172         /* Load i particle coords and add shift vector */
 173         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 174         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 175         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 176         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 177         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 178         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 179         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 180         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 181         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 182
 183         fix0             = 0.0;
 184         fiy0             = 0.0;
 185         fiz0             = 0.0;
 186         fix1             = 0.0;
 187         fiy1             = 0.0;
 188         fiz1             = 0.0;
 189         fix2             = 0.0;
 190         fiy2             = 0.0;
 191         fiz2             = 0.0;
 192
 193         /* Reset potential sums */
 194         velecsum         = 0.0;
 195
 196         /* Start inner kernel loop */
 197         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 198         {
 199             /* Get j neighbor index, and coordinate index */
 200             jnr              = jjnr[jidx];
 201             j_coord_offset   = DIM*jnr;
 202
 203             /* load j atom coordinates */
 204             jx0              = x[j_coord_offset+DIM*0+XX];
 205             jy0              = x[j_coord_offset+DIM*0+YY];
 206             jz0              = x[j_coord_offset+DIM*0+ZZ];
 207             jx1              = x[j_coord_offset+DIM*1+XX];
 208             jy1              = x[j_coord_offset+DIM*1+YY];
 209             jz1              = x[j_coord_offset+DIM*1+ZZ];
 210             jx2              = x[j_coord_offset+DIM*2+XX];
 211             jy2              = x[j_coord_offset+DIM*2+YY];
 212             jz2              = x[j_coord_offset+DIM*2+ZZ];
 213
 214             /* Calculate displacement vector */
 215             dx00             = ix0 - jx0;
 216             dy00             = iy0 - jy0;
 217             dz00             = iz0 - jz0;
 218             dx01             = ix0 - jx1;
 219             dy01             = iy0 - jy1;
 220             dz01             = iz0 - jz1;
 221             dx02             = ix0 - jx2;
 222             dy02             = iy0 - jy2;
 223             dz02             = iz0 - jz2;
 224             dx10             = ix1 - jx0;
 225             dy10             = iy1 - jy0;
 226             dz10             = iz1 - jz0;
 227             dx11             = ix1 - jx1;
 228             dy11             = iy1 - jy1;
 229             dz11             = iz1 - jz1;
 230             dx12             = ix1 - jx2;
 231             dy12             = iy1 - jy2;
 232             dz12             = iz1 - jz2;
 233             dx20             = ix2 - jx0;
 234             dy20             = iy2 - jy0;
 235             dz20             = iz2 - jz0;
 236             dx21             = ix2 - jx1;
 237             dy21             = iy2 - jy1;
 238             dz21             = iz2 - jz1;
 239             dx22             = ix2 - jx2;
 240             dy22             = iy2 - jy2;
 241             dz22             = iz2 - jz2;
 242
 243             /* Calculate squared distance and things based on it */
 244             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 245             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 246             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 247             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 248             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 249             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 250             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 251             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 252             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 253
 254             rinv00           = gmx_invsqrt(rsq00);
 255             rinv01           = gmx_invsqrt(rsq01);
 256             rinv02           = gmx_invsqrt(rsq02);
 257             rinv10           = gmx_invsqrt(rsq10);
 258             rinv11           = gmx_invsqrt(rsq11);
 259             rinv12           = gmx_invsqrt(rsq12);
 260             rinv20           = gmx_invsqrt(rsq20);
 261             rinv21           = gmx_invsqrt(rsq21);
 262             rinv22           = gmx_invsqrt(rsq22);
 263
 264             rinvsq00         = rinv00*rinv00;
 265             rinvsq01         = rinv01*rinv01;
 266             rinvsq02         = rinv02*rinv02;
 267             rinvsq10         = rinv10*rinv10;
 268             rinvsq11         = rinv11*rinv11;
 269             rinvsq12         = rinv12*rinv12;
 270             rinvsq20         = rinv20*rinv20;
 271             rinvsq21         = rinv21*rinv21;
 272             rinvsq22         = rinv22*rinv22;
 273
 274             /**************************
 275              * CALCULATE INTERACTIONS *
 276              **************************/
 277
 278             if (rsq00<rcutoff2)
 279             {
 280
 281             r00              = rsq00*rinv00;
 282
 283             /* EWALD ELECTROSTATICS */
 284
 285             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 286             ewrt             = r00*ewtabscale;
 287             ewitab           = ewrt;
 288             eweps            = ewrt-ewitab;
 289             ewitab           = 4*ewitab;
 290             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 291             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 292             felec            = qq00*rinv00*(rinvsq00-felec);
 293
 294             d                = r00-rswitch;
 295             d                = (d>0.0) ? d : 0.0;
 296             d2               = d*d;
 297             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 298
 299             dsw              = d2*(swF2+d*(swF3+d*swF4));
 300
 301             /* Evaluate switch function */
 302             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 303             felec            = felec*sw - rinv00*velec*dsw;
 304             velec           *= sw;
 305
 306             /* Update potential sums from outer loop */
 307             velecsum        += velec;
 308
 309             fscal            = felec;
 310
 311             /* Calculate temporary vectorial force */
 312             tx               = fscal*dx00;
 313             ty               = fscal*dy00;
 314             tz               = fscal*dz00;
 315
 316             /* Update vectorial force */
 317             fix0            += tx;
 318             fiy0            += ty;
 319             fiz0            += tz;
 320             f[j_coord_offset+DIM*0+XX] -= tx;
 321             f[j_coord_offset+DIM*0+YY] -= ty;
 322             f[j_coord_offset+DIM*0+ZZ] -= tz;
 323
 324             }
 325
 326             /**************************
 327              * CALCULATE INTERACTIONS *
 328              **************************/
 329
 330             if (rsq01<rcutoff2)
 331             {
 332
 333             r01              = rsq01*rinv01;
 334
 335             /* EWALD ELECTROSTATICS */
 336
 337             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 338             ewrt             = r01*ewtabscale;
 339             ewitab           = ewrt;
 340             eweps            = ewrt-ewitab;
 341             ewitab           = 4*ewitab;
 342             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 343             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 344             felec            = qq01*rinv01*(rinvsq01-felec);
 345
 346             d                = r01-rswitch;
 347             d                = (d>0.0) ? d : 0.0;
 348             d2               = d*d;
 349             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 350
 351             dsw              = d2*(swF2+d*(swF3+d*swF4));
 352
 353             /* Evaluate switch function */
 354             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 355             felec            = felec*sw - rinv01*velec*dsw;
 356             velec           *= sw;
 357
 358             /* Update potential sums from outer loop */
 359             velecsum        += velec;
 360
 361             fscal            = felec;
 362
 363             /* Calculate temporary vectorial force */
 364             tx               = fscal*dx01;
 365             ty               = fscal*dy01;
 366             tz               = fscal*dz01;
 367
 368             /* Update vectorial force */
 369             fix0            += tx;
 370             fiy0            += ty;
 371             fiz0            += tz;
 372             f[j_coord_offset+DIM*1+XX] -= tx;
 373             f[j_coord_offset+DIM*1+YY] -= ty;
 374             f[j_coord_offset+DIM*1+ZZ] -= tz;
 375
 376             }
 377
 378             /**************************
 379              * CALCULATE INTERACTIONS *
 380              **************************/
 381
 382             if (rsq02<rcutoff2)
 383             {
 384
 385             r02              = rsq02*rinv02;
 386
 387             /* EWALD ELECTROSTATICS */
 388
 389             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 390             ewrt             = r02*ewtabscale;
 391             ewitab           = ewrt;
 392             eweps            = ewrt-ewitab;
 393             ewitab           = 4*ewitab;
 394             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 395             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 396             felec            = qq02*rinv02*(rinvsq02-felec);
 397
 398             d                = r02-rswitch;
 399             d                = (d>0.0) ? d : 0.0;
 400             d2               = d*d;
 401             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 402
 403             dsw              = d2*(swF2+d*(swF3+d*swF4));
 404
 405             /* Evaluate switch function */
 406             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 407             felec            = felec*sw - rinv02*velec*dsw;
 408             velec           *= sw;
 409
 410             /* Update potential sums from outer loop */
 411             velecsum        += velec;
 412
 413             fscal            = felec;
 414
 415             /* Calculate temporary vectorial force */
 416             tx               = fscal*dx02;
 417             ty               = fscal*dy02;
 418             tz               = fscal*dz02;
 419
 420             /* Update vectorial force */
 421             fix0            += tx;
 422             fiy0            += ty;
 423             fiz0            += tz;
 424             f[j_coord_offset+DIM*2+XX] -= tx;
 425             f[j_coord_offset+DIM*2+YY] -= ty;
 426             f[j_coord_offset+DIM*2+ZZ] -= tz;
 427
 428             }
 429
 430             /**************************
 431              * CALCULATE INTERACTIONS *
 432              **************************/
 433
 434             if (rsq10<rcutoff2)
 435             {
 436
 437             r10              = rsq10*rinv10;
 438
 439             /* EWALD ELECTROSTATICS */
 440
 441             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 442             ewrt             = r10*ewtabscale;
 443             ewitab           = ewrt;
 444             eweps            = ewrt-ewitab;
 445             ewitab           = 4*ewitab;
 446             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 447             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 448             felec            = qq10*rinv10*(rinvsq10-felec);
 449
 450             d                = r10-rswitch;
 451             d                = (d>0.0) ? d : 0.0;
 452             d2               = d*d;
 453             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 454
 455             dsw              = d2*(swF2+d*(swF3+d*swF4));
 456
 457             /* Evaluate switch function */
 458             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 459             felec            = felec*sw - rinv10*velec*dsw;
 460             velec           *= sw;
 461
 462             /* Update potential sums from outer loop */
 463             velecsum        += velec;
 464
 465             fscal            = felec;
 466
 467             /* Calculate temporary vectorial force */
 468             tx               = fscal*dx10;
 469             ty               = fscal*dy10;
 470             tz               = fscal*dz10;
 471
 472             /* Update vectorial force */
 473             fix1            += tx;
 474             fiy1            += ty;
 475             fiz1            += tz;
 476             f[j_coord_offset+DIM*0+XX] -= tx;
 477             f[j_coord_offset+DIM*0+YY] -= ty;
 478             f[j_coord_offset+DIM*0+ZZ] -= tz;
 479
 480             }
 481
 482             /**************************
 483              * CALCULATE INTERACTIONS *
 484              **************************/
 485
 486             if (rsq11<rcutoff2)
 487             {
 488
 489             r11              = rsq11*rinv11;
 490
 491             /* EWALD ELECTROSTATICS */
 492
 493             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 494             ewrt             = r11*ewtabscale;
 495             ewitab           = ewrt;
 496             eweps            = ewrt-ewitab;
 497             ewitab           = 4*ewitab;
 498             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 499             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 500             felec            = qq11*rinv11*(rinvsq11-felec);
 501
 502             d                = r11-rswitch;
 503             d                = (d>0.0) ? d : 0.0;
 504             d2               = d*d;
 505             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 506
 507             dsw              = d2*(swF2+d*(swF3+d*swF4));
 508
 509             /* Evaluate switch function */
 510             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 511             felec            = felec*sw - rinv11*velec*dsw;
 512             velec           *= sw;
 513
 514             /* Update potential sums from outer loop */
 515             velecsum        += velec;
 516
 517             fscal            = felec;
 518
 519             /* Calculate temporary vectorial force */
 520             tx               = fscal*dx11;
 521             ty               = fscal*dy11;
 522             tz               = fscal*dz11;
 523
 524             /* Update vectorial force */
 525             fix1            += tx;
 526             fiy1            += ty;
 527             fiz1            += tz;
 528             f[j_coord_offset+DIM*1+XX] -= tx;
 529             f[j_coord_offset+DIM*1+YY] -= ty;
 530             f[j_coord_offset+DIM*1+ZZ] -= tz;
 531
 532             }
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             if (rsq12<rcutoff2)
 539             {
 540
 541             r12              = rsq12*rinv12;
 542
 543             /* EWALD ELECTROSTATICS */
 544
 545             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 546             ewrt             = r12*ewtabscale;
 547             ewitab           = ewrt;
 548             eweps            = ewrt-ewitab;
 549             ewitab           = 4*ewitab;
 550             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 551             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 552             felec            = qq12*rinv12*(rinvsq12-felec);
 553
 554             d                = r12-rswitch;
 555             d                = (d>0.0) ? d : 0.0;
 556             d2               = d*d;
 557             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 558
 559             dsw              = d2*(swF2+d*(swF3+d*swF4));
 560
 561             /* Evaluate switch function */
 562             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 563             felec            = felec*sw - rinv12*velec*dsw;
 564             velec           *= sw;
 565
 566             /* Update potential sums from outer loop */
 567             velecsum        += velec;
 568
 569             fscal            = felec;
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = fscal*dx12;
 573             ty               = fscal*dy12;
 574             tz               = fscal*dz12;
 575
 576             /* Update vectorial force */
 577             fix1            += tx;
 578             fiy1            += ty;
 579             fiz1            += tz;
 580             f[j_coord_offset+DIM*2+XX] -= tx;
 581             f[j_coord_offset+DIM*2+YY] -= ty;
 582             f[j_coord_offset+DIM*2+ZZ] -= tz;
 583
 584             }
 585
 586             /**************************
 587              * CALCULATE INTERACTIONS *
 588              **************************/
 589
 590             if (rsq20<rcutoff2)
 591             {
 592
 593             r20              = rsq20*rinv20;
 594
 595             /* EWALD ELECTROSTATICS */
 596
 597             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 598             ewrt             = r20*ewtabscale;
 599             ewitab           = ewrt;
 600             eweps            = ewrt-ewitab;
 601             ewitab           = 4*ewitab;
 602             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 603             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 604             felec            = qq20*rinv20*(rinvsq20-felec);
 605
 606             d                = r20-rswitch;
 607             d                = (d>0.0) ? d : 0.0;
 608             d2               = d*d;
 609             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 610
 611             dsw              = d2*(swF2+d*(swF3+d*swF4));
 612
 613             /* Evaluate switch function */
 614             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 615             felec            = felec*sw - rinv20*velec*dsw;
 616             velec           *= sw;
 617
 618             /* Update potential sums from outer loop */
 619             velecsum        += velec;
 620
 621             fscal            = felec;
 622
 623             /* Calculate temporary vectorial force */
 624             tx               = fscal*dx20;
 625             ty               = fscal*dy20;
 626             tz               = fscal*dz20;
 627
 628             /* Update vectorial force */
 629             fix2            += tx;
 630             fiy2            += ty;
 631             fiz2            += tz;
 632             f[j_coord_offset+DIM*0+XX] -= tx;
 633             f[j_coord_offset+DIM*0+YY] -= ty;
 634             f[j_coord_offset+DIM*0+ZZ] -= tz;
 635
 636             }
 637
 638             /**************************
 639              * CALCULATE INTERACTIONS *
 640              **************************/
 641
 642             if (rsq21<rcutoff2)
 643             {
 644
 645             r21              = rsq21*rinv21;
 646
 647             /* EWALD ELECTROSTATICS */
 648
 649             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 650             ewrt             = r21*ewtabscale;
 651             ewitab           = ewrt;
 652             eweps            = ewrt-ewitab;
 653             ewitab           = 4*ewitab;
 654             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 655             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 656             felec            = qq21*rinv21*(rinvsq21-felec);
 657
 658             d                = r21-rswitch;
 659             d                = (d>0.0) ? d : 0.0;
 660             d2               = d*d;
 661             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 662
 663             dsw              = d2*(swF2+d*(swF3+d*swF4));
 664
 665             /* Evaluate switch function */
 666             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 667             felec            = felec*sw - rinv21*velec*dsw;
 668             velec           *= sw;
 669
 670             /* Update potential sums from outer loop */
 671             velecsum        += velec;
 672
 673             fscal            = felec;
 674
 675             /* Calculate temporary vectorial force */
 676             tx               = fscal*dx21;
 677             ty               = fscal*dy21;
 678             tz               = fscal*dz21;
 679
 680             /* Update vectorial force */
 681             fix2            += tx;
 682             fiy2            += ty;
 683             fiz2            += tz;
 684             f[j_coord_offset+DIM*1+XX] -= tx;
 685             f[j_coord_offset+DIM*1+YY] -= ty;
 686             f[j_coord_offset+DIM*1+ZZ] -= tz;
 687
 688             }
 689
 690             /**************************
 691              * CALCULATE INTERACTIONS *
 692              **************************/
 693
 694             if (rsq22<rcutoff2)
 695             {
 696
 697             r22              = rsq22*rinv22;
 698
 699             /* EWALD ELECTROSTATICS */
 700
 701             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 702             ewrt             = r22*ewtabscale;
 703             ewitab           = ewrt;
 704             eweps            = ewrt-ewitab;
 705             ewitab           = 4*ewitab;
 706             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 707             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 708             felec            = qq22*rinv22*(rinvsq22-felec);
 709
 710             d                = r22-rswitch;
 711             d                = (d>0.0) ? d : 0.0;
 712             d2               = d*d;
 713             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 714
 715             dsw              = d2*(swF2+d*(swF3+d*swF4));
 716
 717             /* Evaluate switch function */
 718             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 719             felec            = felec*sw - rinv22*velec*dsw;
 720             velec           *= sw;
 721
 722             /* Update potential sums from outer loop */
 723             velecsum        += velec;
 724
 725             fscal            = felec;
 726
 727             /* Calculate temporary vectorial force */
 728             tx               = fscal*dx22;
 729             ty               = fscal*dy22;
 730             tz               = fscal*dz22;
 731
 732             /* Update vectorial force */
 733             fix2            += tx;
 734             fiy2            += ty;
 735             fiz2            += tz;
 736             f[j_coord_offset+DIM*2+XX] -= tx;
 737             f[j_coord_offset+DIM*2+YY] -= ty;
 738             f[j_coord_offset+DIM*2+ZZ] -= tz;
 739
 740             }
 741
 742             /* Inner loop uses 522 flops */
 743         }
 744         /* End of innermost loop */
 745
 746         tx = ty = tz = 0;
 747         f[i_coord_offset+DIM*0+XX] += fix0;
 748         f[i_coord_offset+DIM*0+YY] += fiy0;
 749         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 750         tx                         += fix0;
 751         ty                         += fiy0;
 752         tz                         += fiz0;
 753         f[i_coord_offset+DIM*1+XX] += fix1;
 754         f[i_coord_offset+DIM*1+YY] += fiy1;
 755         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 756         tx                         += fix1;
 757         ty                         += fiy1;
 758         tz                         += fiz1;
 759         f[i_coord_offset+DIM*2+XX] += fix2;
 760         f[i_coord_offset+DIM*2+YY] += fiy2;
 761         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 762         tx                         += fix2;
 763         ty                         += fiy2;
 764         tz                         += fiz2;
 765         fshift[i_shift_offset+XX]  += tx;
 766         fshift[i_shift_offset+YY]  += ty;
 767         fshift[i_shift_offset+ZZ]  += tz;
 768
 769         ggid                        = gid[iidx];
 770         /* Update potential energies */
 771         kernel_data->energygrp_elec[ggid] += velecsum;
 772
 773         /* Increment number of inner iterations */
 774         inneriter                  += j_index_end - j_index_start;
 775
 776         /* Outer loop uses 31 flops */
 777     }
 778
 779     /* Increment number of outer iterations */
 780     outeriter        += nri;
 781
 782     /* Update outer/inner flops */
 783
 784     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*522);
 785 }
 786 /*
 787  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwNone_GeomW3W3_F_c
 788  * Electrostatics interaction: Ewald
 789  * VdW interaction:            None
 790  * Geometry:                   Water3-Water3
 791  * Calculate force/pot:        Force
 792  */
 793 void
 794 nb_kernel_ElecEwSw_VdwNone_GeomW3W3_F_c
 795                     (t_nblist                    * gmx_restrict       nlist,
 796                      rvec                        * gmx_restrict          xx,
 797                      rvec                        * gmx_restrict          ff,
 798                      t_forcerec                  * gmx_restrict          fr,
 799                      t_mdatoms                   * gmx_restrict     mdatoms,
 800                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 801                      t_nrnb                      * gmx_restrict        nrnb)
 802 {
 803     int              i_shift_offset,i_coord_offset,j_coord_offset;
 804     int              j_index_start,j_index_end;
 805     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 806     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 807     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 808     real             *shiftvec,*fshift,*x,*f;
 809     int              vdwioffset0;
 810     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 811     int              vdwioffset1;
 812     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 813     int              vdwioffset2;
 814     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 815     int              vdwjidx0;
 816     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 817     int              vdwjidx1;
 818     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 819     int              vdwjidx2;
 820     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 821     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 822     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 823     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 824     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 825     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 826     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 827     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 828     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 829     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 830     real             velec,felec,velecsum,facel,crf,krf,krf2;
 831     real             *charge;
 832     int              ewitab;
 833     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 834     real             *ewtab;
 835     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 836
 837     x                = xx[0];
 838     f                = ff[0];
 839
 840     nri              = nlist->nri;
 841     iinr             = nlist->iinr;
 842     jindex           = nlist->jindex;
 843     jjnr             = nlist->jjnr;
 844     shiftidx         = nlist->shift;
 845     gid              = nlist->gid;
 846     shiftvec         = fr->shift_vec[0];
 847     fshift           = fr->fshift[0];
 848     facel            = fr->epsfac;
 849     charge           = mdatoms->chargeA;
 850
 851     sh_ewald         = fr->ic->sh_ewald;
 852     ewtab            = fr->ic->tabq_coul_FDV0;
 853     ewtabscale       = fr->ic->tabq_scale;
 854     ewtabhalfspace   = 0.5/ewtabscale;
 855
 856     /* Setup water-specific parameters */
 857     inr              = nlist->iinr[0];
 858     iq0              = facel*charge[inr+0];
 859     iq1              = facel*charge[inr+1];
 860     iq2              = facel*charge[inr+2];
 861
 862     jq0              = charge[inr+0];
 863     jq1              = charge[inr+1];
 864     jq2              = charge[inr+2];
 865     qq00             = iq0*jq0;
 866     qq01             = iq0*jq1;
 867     qq02             = iq0*jq2;
 868     qq10             = iq1*jq0;
 869     qq11             = iq1*jq1;
 870     qq12             = iq1*jq2;
 871     qq20             = iq2*jq0;
 872     qq21             = iq2*jq1;
 873     qq22             = iq2*jq2;
 874
 875     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 876     rcutoff          = fr->rcoulomb;
 877     rcutoff2         = rcutoff*rcutoff;
 878
 879     rswitch          = fr->rcoulomb_switch;
 880     /* Setup switch parameters */
 881     d                = rcutoff-rswitch;
 882     swV3             = -10.0/(d*d*d);
 883     swV4             =  15.0/(d*d*d*d);
 884     swV5             =  -6.0/(d*d*d*d*d);
 885     swF2             = -30.0/(d*d*d);
 886     swF3             =  60.0/(d*d*d*d);
 887     swF4             = -30.0/(d*d*d*d*d);
 888
 889     outeriter        = 0;
 890     inneriter        = 0;
 891
 892     /* Start outer loop over neighborlists */
 893     for(iidx=0; iidx<nri; iidx++)
 894     {
 895         /* Load shift vector for this list */
 896         i_shift_offset   = DIM*shiftidx[iidx];
 897         shX              = shiftvec[i_shift_offset+XX];
 898         shY              = shiftvec[i_shift_offset+YY];
 899         shZ              = shiftvec[i_shift_offset+ZZ];
 900
 901         /* Load limits for loop over neighbors */
 902         j_index_start    = jindex[iidx];
 903         j_index_end      = jindex[iidx+1];
 904
 905         /* Get outer coordinate index */
 906         inr              = iinr[iidx];
 907         i_coord_offset   = DIM*inr;
 908
 909         /* Load i particle coords and add shift vector */
 910         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 911         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 912         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 913         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 914         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 915         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 916         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 917         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 918         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 919
 920         fix0             = 0.0;
 921         fiy0             = 0.0;
 922         fiz0             = 0.0;
 923         fix1             = 0.0;
 924         fiy1             = 0.0;
 925         fiz1             = 0.0;
 926         fix2             = 0.0;
 927         fiy2             = 0.0;
 928         fiz2             = 0.0;
 929
 930         /* Start inner kernel loop */
 931         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 932         {
 933             /* Get j neighbor index, and coordinate index */
 934             jnr              = jjnr[jidx];
 935             j_coord_offset   = DIM*jnr;
 936
 937             /* load j atom coordinates */
 938             jx0              = x[j_coord_offset+DIM*0+XX];
 939             jy0              = x[j_coord_offset+DIM*0+YY];
 940             jz0              = x[j_coord_offset+DIM*0+ZZ];
 941             jx1              = x[j_coord_offset+DIM*1+XX];
 942             jy1              = x[j_coord_offset+DIM*1+YY];
 943             jz1              = x[j_coord_offset+DIM*1+ZZ];
 944             jx2              = x[j_coord_offset+DIM*2+XX];
 945             jy2              = x[j_coord_offset+DIM*2+YY];
 946             jz2              = x[j_coord_offset+DIM*2+ZZ];
 947
 948             /* Calculate displacement vector */
 949             dx00             = ix0 - jx0;
 950             dy00             = iy0 - jy0;
 951             dz00             = iz0 - jz0;
 952             dx01             = ix0 - jx1;
 953             dy01             = iy0 - jy1;
 954             dz01             = iz0 - jz1;
 955             dx02             = ix0 - jx2;
 956             dy02             = iy0 - jy2;
 957             dz02             = iz0 - jz2;
 958             dx10             = ix1 - jx0;
 959             dy10             = iy1 - jy0;
 960             dz10             = iz1 - jz0;
 961             dx11             = ix1 - jx1;
 962             dy11             = iy1 - jy1;
 963             dz11             = iz1 - jz1;
 964             dx12             = ix1 - jx2;
 965             dy12             = iy1 - jy2;
 966             dz12             = iz1 - jz2;
 967             dx20             = ix2 - jx0;
 968             dy20             = iy2 - jy0;
 969             dz20             = iz2 - jz0;
 970             dx21             = ix2 - jx1;
 971             dy21             = iy2 - jy1;
 972             dz21             = iz2 - jz1;
 973             dx22             = ix2 - jx2;
 974             dy22             = iy2 - jy2;
 975             dz22             = iz2 - jz2;
 976
 977             /* Calculate squared distance and things based on it */
 978             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 979             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 980             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 981             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 982             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 983             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 984             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 985             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 986             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 987
 988             rinv00           = gmx_invsqrt(rsq00);
 989             rinv01           = gmx_invsqrt(rsq01);
 990             rinv02           = gmx_invsqrt(rsq02);
 991             rinv10           = gmx_invsqrt(rsq10);
 992             rinv11           = gmx_invsqrt(rsq11);
 993             rinv12           = gmx_invsqrt(rsq12);
 994             rinv20           = gmx_invsqrt(rsq20);
 995             rinv21           = gmx_invsqrt(rsq21);
 996             rinv22           = gmx_invsqrt(rsq22);
 997
 998             rinvsq00         = rinv00*rinv00;
 999             rinvsq01         = rinv01*rinv01;
1000             rinvsq02         = rinv02*rinv02;
1001             rinvsq10         = rinv10*rinv10;
1002             rinvsq11         = rinv11*rinv11;
1003             rinvsq12         = rinv12*rinv12;
1004             rinvsq20         = rinv20*rinv20;
1005             rinvsq21         = rinv21*rinv21;
1006             rinvsq22         = rinv22*rinv22;
1007
1008             /**************************
1009              * CALCULATE INTERACTIONS *
1010              **************************/
1011
1012             if (rsq00<rcutoff2)
1013             {
1014
1015             r00              = rsq00*rinv00;
1016
1017             /* EWALD ELECTROSTATICS */
1018
1019             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1020             ewrt             = r00*ewtabscale;
1021             ewitab           = ewrt;
1022             eweps            = ewrt-ewitab;
1023             ewitab           = 4*ewitab;
1024             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1025             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1026             felec            = qq00*rinv00*(rinvsq00-felec);
1027
1028             d                = r00-rswitch;
1029             d                = (d>0.0) ? d : 0.0;
1030             d2               = d*d;
1031             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1032
1033             dsw              = d2*(swF2+d*(swF3+d*swF4));
1034
1035             /* Evaluate switch function */
1036             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1037             felec            = felec*sw - rinv00*velec*dsw;
1038
1039             fscal            = felec;
1040
1041             /* Calculate temporary vectorial force */
1042             tx               = fscal*dx00;
1043             ty               = fscal*dy00;
1044             tz               = fscal*dz00;
1045
1046             /* Update vectorial force */
1047             fix0            += tx;
1048             fiy0            += ty;
1049             fiz0            += tz;
1050             f[j_coord_offset+DIM*0+XX] -= tx;
1051             f[j_coord_offset+DIM*0+YY] -= ty;
1052             f[j_coord_offset+DIM*0+ZZ] -= tz;
1053
1054             }
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             if (rsq01<rcutoff2)
1061             {
1062
1063             r01              = rsq01*rinv01;
1064
1065             /* EWALD ELECTROSTATICS */
1066
1067             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1068             ewrt             = r01*ewtabscale;
1069             ewitab           = ewrt;
1070             eweps            = ewrt-ewitab;
1071             ewitab           = 4*ewitab;
1072             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1073             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1074             felec            = qq01*rinv01*(rinvsq01-felec);
1075
1076             d                = r01-rswitch;
1077             d                = (d>0.0) ? d : 0.0;
1078             d2               = d*d;
1079             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1080
1081             dsw              = d2*(swF2+d*(swF3+d*swF4));
1082
1083             /* Evaluate switch function */
1084             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1085             felec            = felec*sw - rinv01*velec*dsw;
1086
1087             fscal            = felec;
1088
1089             /* Calculate temporary vectorial force */
1090             tx               = fscal*dx01;
1091             ty               = fscal*dy01;
1092             tz               = fscal*dz01;
1093
1094             /* Update vectorial force */
1095             fix0            += tx;
1096             fiy0            += ty;
1097             fiz0            += tz;
1098             f[j_coord_offset+DIM*1+XX] -= tx;
1099             f[j_coord_offset+DIM*1+YY] -= ty;
1100             f[j_coord_offset+DIM*1+ZZ] -= tz;
1101
1102             }
1103
1104             /**************************
1105              * CALCULATE INTERACTIONS *
1106              **************************/
1107
1108             if (rsq02<rcutoff2)
1109             {
1110
1111             r02              = rsq02*rinv02;
1112
1113             /* EWALD ELECTROSTATICS */
1114
1115             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1116             ewrt             = r02*ewtabscale;
1117             ewitab           = ewrt;
1118             eweps            = ewrt-ewitab;
1119             ewitab           = 4*ewitab;
1120             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1121             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1122             felec            = qq02*rinv02*(rinvsq02-felec);
1123
1124             d                = r02-rswitch;
1125             d                = (d>0.0) ? d : 0.0;
1126             d2               = d*d;
1127             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1128
1129             dsw              = d2*(swF2+d*(swF3+d*swF4));
1130
1131             /* Evaluate switch function */
1132             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1133             felec            = felec*sw - rinv02*velec*dsw;
1134
1135             fscal            = felec;
1136
1137             /* Calculate temporary vectorial force */
1138             tx               = fscal*dx02;
1139             ty               = fscal*dy02;
1140             tz               = fscal*dz02;
1141
1142             /* Update vectorial force */
1143             fix0            += tx;
1144             fiy0            += ty;
1145             fiz0            += tz;
1146             f[j_coord_offset+DIM*2+XX] -= tx;
1147             f[j_coord_offset+DIM*2+YY] -= ty;
1148             f[j_coord_offset+DIM*2+ZZ] -= tz;
1149
1150             }
1151
1152             /**************************
1153              * CALCULATE INTERACTIONS *
1154              **************************/
1155
1156             if (rsq10<rcutoff2)
1157             {
1158
1159             r10              = rsq10*rinv10;
1160
1161             /* EWALD ELECTROSTATICS */
1162
1163             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1164             ewrt             = r10*ewtabscale;
1165             ewitab           = ewrt;
1166             eweps            = ewrt-ewitab;
1167             ewitab           = 4*ewitab;
1168             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1169             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1170             felec            = qq10*rinv10*(rinvsq10-felec);
1171
1172             d                = r10-rswitch;
1173             d                = (d>0.0) ? d : 0.0;
1174             d2               = d*d;
1175             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1176
1177             dsw              = d2*(swF2+d*(swF3+d*swF4));
1178
1179             /* Evaluate switch function */
1180             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1181             felec            = felec*sw - rinv10*velec*dsw;
1182
1183             fscal            = felec;
1184
1185             /* Calculate temporary vectorial force */
1186             tx               = fscal*dx10;
1187             ty               = fscal*dy10;
1188             tz               = fscal*dz10;
1189
1190             /* Update vectorial force */
1191             fix1            += tx;
1192             fiy1            += ty;
1193             fiz1            += tz;
1194             f[j_coord_offset+DIM*0+XX] -= tx;
1195             f[j_coord_offset+DIM*0+YY] -= ty;
1196             f[j_coord_offset+DIM*0+ZZ] -= tz;
1197
1198             }
1199
1200             /**************************
1201              * CALCULATE INTERACTIONS *
1202              **************************/
1203
1204             if (rsq11<rcutoff2)
1205             {
1206
1207             r11              = rsq11*rinv11;
1208
1209             /* EWALD ELECTROSTATICS */
1210
1211             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1212             ewrt             = r11*ewtabscale;
1213             ewitab           = ewrt;
1214             eweps            = ewrt-ewitab;
1215             ewitab           = 4*ewitab;
1216             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1217             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1218             felec            = qq11*rinv11*(rinvsq11-felec);
1219
1220             d                = r11-rswitch;
1221             d                = (d>0.0) ? d : 0.0;
1222             d2               = d*d;
1223             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1224
1225             dsw              = d2*(swF2+d*(swF3+d*swF4));
1226
1227             /* Evaluate switch function */
1228             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1229             felec            = felec*sw - rinv11*velec*dsw;
1230
1231             fscal            = felec;
1232
1233             /* Calculate temporary vectorial force */
1234             tx               = fscal*dx11;
1235             ty               = fscal*dy11;
1236             tz               = fscal*dz11;
1237
1238             /* Update vectorial force */
1239             fix1            += tx;
1240             fiy1            += ty;
1241             fiz1            += tz;
1242             f[j_coord_offset+DIM*1+XX] -= tx;
1243             f[j_coord_offset+DIM*1+YY] -= ty;
1244             f[j_coord_offset+DIM*1+ZZ] -= tz;
1245
1246             }
1247
1248             /**************************
1249              * CALCULATE INTERACTIONS *
1250              **************************/
1251
1252             if (rsq12<rcutoff2)
1253             {
1254
1255             r12              = rsq12*rinv12;
1256
1257             /* EWALD ELECTROSTATICS */
1258
1259             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1260             ewrt             = r12*ewtabscale;
1261             ewitab           = ewrt;
1262             eweps            = ewrt-ewitab;
1263             ewitab           = 4*ewitab;
1264             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1265             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1266             felec            = qq12*rinv12*(rinvsq12-felec);
1267
1268             d                = r12-rswitch;
1269             d                = (d>0.0) ? d : 0.0;
1270             d2               = d*d;
1271             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1272
1273             dsw              = d2*(swF2+d*(swF3+d*swF4));
1274
1275             /* Evaluate switch function */
1276             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1277             felec            = felec*sw - rinv12*velec*dsw;
1278
1279             fscal            = felec;
1280
1281             /* Calculate temporary vectorial force */
1282             tx               = fscal*dx12;
1283             ty               = fscal*dy12;
1284             tz               = fscal*dz12;
1285
1286             /* Update vectorial force */
1287             fix1            += tx;
1288             fiy1            += ty;
1289             fiz1            += tz;
1290             f[j_coord_offset+DIM*2+XX] -= tx;
1291             f[j_coord_offset+DIM*2+YY] -= ty;
1292             f[j_coord_offset+DIM*2+ZZ] -= tz;
1293
1294             }
1295
1296             /**************************
1297              * CALCULATE INTERACTIONS *
1298              **************************/
1299
1300             if (rsq20<rcutoff2)
1301             {
1302
1303             r20              = rsq20*rinv20;
1304
1305             /* EWALD ELECTROSTATICS */
1306
1307             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1308             ewrt             = r20*ewtabscale;
1309             ewitab           = ewrt;
1310             eweps            = ewrt-ewitab;
1311             ewitab           = 4*ewitab;
1312             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1313             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1314             felec            = qq20*rinv20*(rinvsq20-felec);
1315
1316             d                = r20-rswitch;
1317             d                = (d>0.0) ? d : 0.0;
1318             d2               = d*d;
1319             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1320
1321             dsw              = d2*(swF2+d*(swF3+d*swF4));
1322
1323             /* Evaluate switch function */
1324             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1325             felec            = felec*sw - rinv20*velec*dsw;
1326
1327             fscal            = felec;
1328
1329             /* Calculate temporary vectorial force */
1330             tx               = fscal*dx20;
1331             ty               = fscal*dy20;
1332             tz               = fscal*dz20;
1333
1334             /* Update vectorial force */
1335             fix2            += tx;
1336             fiy2            += ty;
1337             fiz2            += tz;
1338             f[j_coord_offset+DIM*0+XX] -= tx;
1339             f[j_coord_offset+DIM*0+YY] -= ty;
1340             f[j_coord_offset+DIM*0+ZZ] -= tz;
1341
1342             }
1343
1344             /**************************
1345              * CALCULATE INTERACTIONS *
1346              **************************/
1347
1348             if (rsq21<rcutoff2)
1349             {
1350
1351             r21              = rsq21*rinv21;
1352
1353             /* EWALD ELECTROSTATICS */
1354
1355             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1356             ewrt             = r21*ewtabscale;
1357             ewitab           = ewrt;
1358             eweps            = ewrt-ewitab;
1359             ewitab           = 4*ewitab;
1360             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1361             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1362             felec            = qq21*rinv21*(rinvsq21-felec);
1363
1364             d                = r21-rswitch;
1365             d                = (d>0.0) ? d : 0.0;
1366             d2               = d*d;
1367             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1368
1369             dsw              = d2*(swF2+d*(swF3+d*swF4));
1370
1371             /* Evaluate switch function */
1372             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1373             felec            = felec*sw - rinv21*velec*dsw;
1374
1375             fscal            = felec;
1376
1377             /* Calculate temporary vectorial force */
1378             tx               = fscal*dx21;
1379             ty               = fscal*dy21;
1380             tz               = fscal*dz21;
1381
1382             /* Update vectorial force */
1383             fix2            += tx;
1384             fiy2            += ty;
1385             fiz2            += tz;
1386             f[j_coord_offset+DIM*1+XX] -= tx;
1387             f[j_coord_offset+DIM*1+YY] -= ty;
1388             f[j_coord_offset+DIM*1+ZZ] -= tz;
1389
1390             }
1391
1392             /**************************
1393              * CALCULATE INTERACTIONS *
1394              **************************/
1395
1396             if (rsq22<rcutoff2)
1397             {
1398
1399             r22              = rsq22*rinv22;
1400
1401             /* EWALD ELECTROSTATICS */
1402
1403             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1404             ewrt             = r22*ewtabscale;
1405             ewitab           = ewrt;
1406             eweps            = ewrt-ewitab;
1407             ewitab           = 4*ewitab;
1408             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1409             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1410             felec            = qq22*rinv22*(rinvsq22-felec);
1411
1412             d                = r22-rswitch;
1413             d                = (d>0.0) ? d : 0.0;
1414             d2               = d*d;
1415             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1416
1417             dsw              = d2*(swF2+d*(swF3+d*swF4));
1418
1419             /* Evaluate switch function */
1420             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1421             felec            = felec*sw - rinv22*velec*dsw;
1422
1423             fscal            = felec;
1424
1425             /* Calculate temporary vectorial force */
1426             tx               = fscal*dx22;
1427             ty               = fscal*dy22;
1428             tz               = fscal*dz22;
1429
1430             /* Update vectorial force */
1431             fix2            += tx;
1432             fiy2            += ty;
1433             fiz2            += tz;
1434             f[j_coord_offset+DIM*2+XX] -= tx;
1435             f[j_coord_offset+DIM*2+YY] -= ty;
1436             f[j_coord_offset+DIM*2+ZZ] -= tz;
1437
1438             }
1439
1440             /* Inner loop uses 504 flops */
1441         }
1442         /* End of innermost loop */
1443
1444         tx = ty = tz = 0;
1445         f[i_coord_offset+DIM*0+XX] += fix0;
1446         f[i_coord_offset+DIM*0+YY] += fiy0;
1447         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1448         tx                         += fix0;
1449         ty                         += fiy0;
1450         tz                         += fiz0;
1451         f[i_coord_offset+DIM*1+XX] += fix1;
1452         f[i_coord_offset+DIM*1+YY] += fiy1;
1453         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1454         tx                         += fix1;
1455         ty                         += fiy1;
1456         tz                         += fiz1;
1457         f[i_coord_offset+DIM*2+XX] += fix2;
1458         f[i_coord_offset+DIM*2+YY] += fiy2;
1459         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1460         tx                         += fix2;
1461         ty                         += fiy2;
1462         tz                         += fiz2;
1463         fshift[i_shift_offset+XX]  += tx;
1464         fshift[i_shift_offset+YY]  += ty;
1465         fshift[i_shift_offset+ZZ]  += tz;
1466
1467         /* Increment number of inner iterations */
1468         inneriter                  += j_index_end - j_index_start;
1469
1470         /* Outer loop uses 30 flops */
1471     }
1472
1473     /* Increment number of outer iterations */
1474     outeriter        += nri;
1475
1476     /* Update outer/inner flops */
1477
1478     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*504);
1479 }