src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "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_VdwBhamSw_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     int              ewitab;
 100     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 101     real             *ewtab;
 102     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 103
 104     x                = xx[0];
 105     f                = ff[0];
 106
 107     nri              = nlist->nri;
 108     iinr             = nlist->iinr;
 109     jindex           = nlist->jindex;
 110     jjnr             = nlist->jjnr;
 111     shiftidx         = nlist->shift;
 112     gid              = nlist->gid;
 113     shiftvec         = fr->shift_vec[0];
 114     fshift           = fr->fshift[0];
 115     facel            = fr->epsfac;
 116     charge           = mdatoms->chargeA;
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120
 121     sh_ewald         = fr->ic->sh_ewald;
 122     ewtab            = fr->ic->tabq_coul_FDV0;
 123     ewtabscale       = fr->ic->tabq_scale;
 124     ewtabhalfspace   = 0.5/ewtabscale;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq0              = facel*charge[inr+0];
 129     iq1              = facel*charge[inr+1];
 130     iq2              = facel*charge[inr+2];
 131     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 132
 133     jq0              = charge[inr+0];
 134     jq1              = charge[inr+1];
 135     jq2              = charge[inr+2];
 136     vdwjidx0         = 3*vdwtype[inr+0];
 137     qq00             = iq0*jq0;
 138     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 139     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 140     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 141     qq01             = iq0*jq1;
 142     qq02             = iq0*jq2;
 143     qq10             = iq1*jq0;
 144     qq11             = iq1*jq1;
 145     qq12             = iq1*jq2;
 146     qq20             = iq2*jq0;
 147     qq21             = iq2*jq1;
 148     qq22             = iq2*jq2;
 149
 150     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 151     rcutoff          = fr->rcoulomb;
 152     rcutoff2         = rcutoff*rcutoff;
 153
 154     rswitch          = fr->rcoulomb_switch;
 155     /* Setup switch parameters */
 156     d                = rcutoff-rswitch;
 157     swV3             = -10.0/(d*d*d);
 158     swV4             =  15.0/(d*d*d*d);
 159     swV5             =  -6.0/(d*d*d*d*d);
 160     swF2             = -30.0/(d*d*d);
 161     swF3             =  60.0/(d*d*d*d);
 162     swF4             = -30.0/(d*d*d*d*d);
 163
 164     outeriter        = 0;
 165     inneriter        = 0;
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172         shX              = shiftvec[i_shift_offset+XX];
 173         shY              = shiftvec[i_shift_offset+YY];
 174         shZ              = shiftvec[i_shift_offset+ZZ];
 175
 176         /* Load limits for loop over neighbors */
 177         j_index_start    = jindex[iidx];
 178         j_index_end      = jindex[iidx+1];
 179
 180         /* Get outer coordinate index */
 181         inr              = iinr[iidx];
 182         i_coord_offset   = DIM*inr;
 183
 184         /* Load i particle coords and add shift vector */
 185         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 186         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 187         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 188         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 189         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 190         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 191         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 192         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 193         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 194
 195         fix0             = 0.0;
 196         fiy0             = 0.0;
 197         fiz0             = 0.0;
 198         fix1             = 0.0;
 199         fiy1             = 0.0;
 200         fiz1             = 0.0;
 201         fix2             = 0.0;
 202         fiy2             = 0.0;
 203         fiz2             = 0.0;
 204
 205         /* Reset potential sums */
 206         velecsum         = 0.0;
 207         vvdwsum          = 0.0;
 208
 209         /* Start inner kernel loop */
 210         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 211         {
 212             /* Get j neighbor index, and coordinate index */
 213             jnr              = jjnr[jidx];
 214             j_coord_offset   = DIM*jnr;
 215
 216             /* load j atom coordinates */
 217             jx0              = x[j_coord_offset+DIM*0+XX];
 218             jy0              = x[j_coord_offset+DIM*0+YY];
 219             jz0              = x[j_coord_offset+DIM*0+ZZ];
 220             jx1              = x[j_coord_offset+DIM*1+XX];
 221             jy1              = x[j_coord_offset+DIM*1+YY];
 222             jz1              = x[j_coord_offset+DIM*1+ZZ];
 223             jx2              = x[j_coord_offset+DIM*2+XX];
 224             jy2              = x[j_coord_offset+DIM*2+YY];
 225             jz2              = x[j_coord_offset+DIM*2+ZZ];
 226
 227             /* Calculate displacement vector */
 228             dx00             = ix0 - jx0;
 229             dy00             = iy0 - jy0;
 230             dz00             = iz0 - jz0;
 231             dx01             = ix0 - jx1;
 232             dy01             = iy0 - jy1;
 233             dz01             = iz0 - jz1;
 234             dx02             = ix0 - jx2;
 235             dy02             = iy0 - jy2;
 236             dz02             = iz0 - jz2;
 237             dx10             = ix1 - jx0;
 238             dy10             = iy1 - jy0;
 239             dz10             = iz1 - jz0;
 240             dx11             = ix1 - jx1;
 241             dy11             = iy1 - jy1;
 242             dz11             = iz1 - jz1;
 243             dx12             = ix1 - jx2;
 244             dy12             = iy1 - jy2;
 245             dz12             = iz1 - jz2;
 246             dx20             = ix2 - jx0;
 247             dy20             = iy2 - jy0;
 248             dz20             = iz2 - jz0;
 249             dx21             = ix2 - jx1;
 250             dy21             = iy2 - jy1;
 251             dz21             = iz2 - jz1;
 252             dx22             = ix2 - jx2;
 253             dy22             = iy2 - jy2;
 254             dz22             = iz2 - jz2;
 255
 256             /* Calculate squared distance and things based on it */
 257             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 258             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 259             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 260             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 261             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 262             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 263             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 264             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 265             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 266
 267             rinv00           = gmx_invsqrt(rsq00);
 268             rinv01           = gmx_invsqrt(rsq01);
 269             rinv02           = gmx_invsqrt(rsq02);
 270             rinv10           = gmx_invsqrt(rsq10);
 271             rinv11           = gmx_invsqrt(rsq11);
 272             rinv12           = gmx_invsqrt(rsq12);
 273             rinv20           = gmx_invsqrt(rsq20);
 274             rinv21           = gmx_invsqrt(rsq21);
 275             rinv22           = gmx_invsqrt(rsq22);
 276
 277             rinvsq00         = rinv00*rinv00;
 278             rinvsq01         = rinv01*rinv01;
 279             rinvsq02         = rinv02*rinv02;
 280             rinvsq10         = rinv10*rinv10;
 281             rinvsq11         = rinv11*rinv11;
 282             rinvsq12         = rinv12*rinv12;
 283             rinvsq20         = rinv20*rinv20;
 284             rinvsq21         = rinv21*rinv21;
 285             rinvsq22         = rinv22*rinv22;
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             if (rsq00<rcutoff2)
 292             {
 293
 294             r00              = rsq00*rinv00;
 295
 296             /* EWALD ELECTROSTATICS */
 297
 298             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 299             ewrt             = r00*ewtabscale;
 300             ewitab           = ewrt;
 301             eweps            = ewrt-ewitab;
 302             ewitab           = 4*ewitab;
 303             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 304             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 305             felec            = qq00*rinv00*(rinvsq00-felec);
 306
 307             /* BUCKINGHAM DISPERSION/REPULSION */
 308             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 309             vvdw6            = c6_00*rinvsix;
 310             br               = cexp2_00*r00;
 311             vvdwexp          = cexp1_00*exp(-br);
 312             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 313             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 314
 315             d                = r00-rswitch;
 316             d                = (d>0.0) ? d : 0.0;
 317             d2               = d*d;
 318             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 319
 320             dsw              = d2*(swF2+d*(swF3+d*swF4));
 321
 322             /* Evaluate switch function */
 323             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 324             felec            = felec*sw - rinv00*velec*dsw;
 325             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 326             velec           *= sw;
 327             vvdw            *= sw;
 328
 329             /* Update potential sums from outer loop */
 330             velecsum        += velec;
 331             vvdwsum         += vvdw;
 332
 333             fscal            = felec+fvdw;
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = fscal*dx00;
 337             ty               = fscal*dy00;
 338             tz               = fscal*dz00;
 339
 340             /* Update vectorial force */
 341             fix0            += tx;
 342             fiy0            += ty;
 343             fiz0            += tz;
 344             f[j_coord_offset+DIM*0+XX] -= tx;
 345             f[j_coord_offset+DIM*0+YY] -= ty;
 346             f[j_coord_offset+DIM*0+ZZ] -= tz;
 347
 348             }
 349
 350             /**************************
 351              * CALCULATE INTERACTIONS *
 352              **************************/
 353
 354             if (rsq01<rcutoff2)
 355             {
 356
 357             r01              = rsq01*rinv01;
 358
 359             /* EWALD ELECTROSTATICS */
 360
 361             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 362             ewrt             = r01*ewtabscale;
 363             ewitab           = ewrt;
 364             eweps            = ewrt-ewitab;
 365             ewitab           = 4*ewitab;
 366             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 367             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 368             felec            = qq01*rinv01*(rinvsq01-felec);
 369
 370             d                = r01-rswitch;
 371             d                = (d>0.0) ? d : 0.0;
 372             d2               = d*d;
 373             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 374
 375             dsw              = d2*(swF2+d*(swF3+d*swF4));
 376
 377             /* Evaluate switch function */
 378             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 379             felec            = felec*sw - rinv01*velec*dsw;
 380             velec           *= sw;
 381
 382             /* Update potential sums from outer loop */
 383             velecsum        += velec;
 384
 385             fscal            = felec;
 386
 387             /* Calculate temporary vectorial force */
 388             tx               = fscal*dx01;
 389             ty               = fscal*dy01;
 390             tz               = fscal*dz01;
 391
 392             /* Update vectorial force */
 393             fix0            += tx;
 394             fiy0            += ty;
 395             fiz0            += tz;
 396             f[j_coord_offset+DIM*1+XX] -= tx;
 397             f[j_coord_offset+DIM*1+YY] -= ty;
 398             f[j_coord_offset+DIM*1+ZZ] -= tz;
 399
 400             }
 401
 402             /**************************
 403              * CALCULATE INTERACTIONS *
 404              **************************/
 405
 406             if (rsq02<rcutoff2)
 407             {
 408
 409             r02              = rsq02*rinv02;
 410
 411             /* EWALD ELECTROSTATICS */
 412
 413             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 414             ewrt             = r02*ewtabscale;
 415             ewitab           = ewrt;
 416             eweps            = ewrt-ewitab;
 417             ewitab           = 4*ewitab;
 418             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 419             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 420             felec            = qq02*rinv02*(rinvsq02-felec);
 421
 422             d                = r02-rswitch;
 423             d                = (d>0.0) ? d : 0.0;
 424             d2               = d*d;
 425             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 426
 427             dsw              = d2*(swF2+d*(swF3+d*swF4));
 428
 429             /* Evaluate switch function */
 430             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 431             felec            = felec*sw - rinv02*velec*dsw;
 432             velec           *= sw;
 433
 434             /* Update potential sums from outer loop */
 435             velecsum        += velec;
 436
 437             fscal            = felec;
 438
 439             /* Calculate temporary vectorial force */
 440             tx               = fscal*dx02;
 441             ty               = fscal*dy02;
 442             tz               = fscal*dz02;
 443
 444             /* Update vectorial force */
 445             fix0            += tx;
 446             fiy0            += ty;
 447             fiz0            += tz;
 448             f[j_coord_offset+DIM*2+XX] -= tx;
 449             f[j_coord_offset+DIM*2+YY] -= ty;
 450             f[j_coord_offset+DIM*2+ZZ] -= tz;
 451
 452             }
 453
 454             /**************************
 455              * CALCULATE INTERACTIONS *
 456              **************************/
 457
 458             if (rsq10<rcutoff2)
 459             {
 460
 461             r10              = rsq10*rinv10;
 462
 463             /* EWALD ELECTROSTATICS */
 464
 465             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 466             ewrt             = r10*ewtabscale;
 467             ewitab           = ewrt;
 468             eweps            = ewrt-ewitab;
 469             ewitab           = 4*ewitab;
 470             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 471             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 472             felec            = qq10*rinv10*(rinvsq10-felec);
 473
 474             d                = r10-rswitch;
 475             d                = (d>0.0) ? d : 0.0;
 476             d2               = d*d;
 477             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 478
 479             dsw              = d2*(swF2+d*(swF3+d*swF4));
 480
 481             /* Evaluate switch function */
 482             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 483             felec            = felec*sw - rinv10*velec*dsw;
 484             velec           *= sw;
 485
 486             /* Update potential sums from outer loop */
 487             velecsum        += velec;
 488
 489             fscal            = felec;
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = fscal*dx10;
 493             ty               = fscal*dy10;
 494             tz               = fscal*dz10;
 495
 496             /* Update vectorial force */
 497             fix1            += tx;
 498             fiy1            += ty;
 499             fiz1            += tz;
 500             f[j_coord_offset+DIM*0+XX] -= tx;
 501             f[j_coord_offset+DIM*0+YY] -= ty;
 502             f[j_coord_offset+DIM*0+ZZ] -= tz;
 503
 504             }
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             if (rsq11<rcutoff2)
 511             {
 512
 513             r11              = rsq11*rinv11;
 514
 515             /* EWALD ELECTROSTATICS */
 516
 517             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 518             ewrt             = r11*ewtabscale;
 519             ewitab           = ewrt;
 520             eweps            = ewrt-ewitab;
 521             ewitab           = 4*ewitab;
 522             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 523             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 524             felec            = qq11*rinv11*(rinvsq11-felec);
 525
 526             d                = r11-rswitch;
 527             d                = (d>0.0) ? d : 0.0;
 528             d2               = d*d;
 529             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 530
 531             dsw              = d2*(swF2+d*(swF3+d*swF4));
 532
 533             /* Evaluate switch function */
 534             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 535             felec            = felec*sw - rinv11*velec*dsw;
 536             velec           *= sw;
 537
 538             /* Update potential sums from outer loop */
 539             velecsum        += velec;
 540
 541             fscal            = felec;
 542
 543             /* Calculate temporary vectorial force */
 544             tx               = fscal*dx11;
 545             ty               = fscal*dy11;
 546             tz               = fscal*dz11;
 547
 548             /* Update vectorial force */
 549             fix1            += tx;
 550             fiy1            += ty;
 551             fiz1            += tz;
 552             f[j_coord_offset+DIM*1+XX] -= tx;
 553             f[j_coord_offset+DIM*1+YY] -= ty;
 554             f[j_coord_offset+DIM*1+ZZ] -= tz;
 555
 556             }
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             if (rsq12<rcutoff2)
 563             {
 564
 565             r12              = rsq12*rinv12;
 566
 567             /* EWALD ELECTROSTATICS */
 568
 569             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 570             ewrt             = r12*ewtabscale;
 571             ewitab           = ewrt;
 572             eweps            = ewrt-ewitab;
 573             ewitab           = 4*ewitab;
 574             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 575             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 576             felec            = qq12*rinv12*(rinvsq12-felec);
 577
 578             d                = r12-rswitch;
 579             d                = (d>0.0) ? d : 0.0;
 580             d2               = d*d;
 581             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 582
 583             dsw              = d2*(swF2+d*(swF3+d*swF4));
 584
 585             /* Evaluate switch function */
 586             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 587             felec            = felec*sw - rinv12*velec*dsw;
 588             velec           *= sw;
 589
 590             /* Update potential sums from outer loop */
 591             velecsum        += velec;
 592
 593             fscal            = felec;
 594
 595             /* Calculate temporary vectorial force */
 596             tx               = fscal*dx12;
 597             ty               = fscal*dy12;
 598             tz               = fscal*dz12;
 599
 600             /* Update vectorial force */
 601             fix1            += tx;
 602             fiy1            += ty;
 603             fiz1            += tz;
 604             f[j_coord_offset+DIM*2+XX] -= tx;
 605             f[j_coord_offset+DIM*2+YY] -= ty;
 606             f[j_coord_offset+DIM*2+ZZ] -= tz;
 607
 608             }
 609
 610             /**************************
 611              * CALCULATE INTERACTIONS *
 612              **************************/
 613
 614             if (rsq20<rcutoff2)
 615             {
 616
 617             r20              = rsq20*rinv20;
 618
 619             /* EWALD ELECTROSTATICS */
 620
 621             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 622             ewrt             = r20*ewtabscale;
 623             ewitab           = ewrt;
 624             eweps            = ewrt-ewitab;
 625             ewitab           = 4*ewitab;
 626             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 627             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 628             felec            = qq20*rinv20*(rinvsq20-felec);
 629
 630             d                = r20-rswitch;
 631             d                = (d>0.0) ? d : 0.0;
 632             d2               = d*d;
 633             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 634
 635             dsw              = d2*(swF2+d*(swF3+d*swF4));
 636
 637             /* Evaluate switch function */
 638             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 639             felec            = felec*sw - rinv20*velec*dsw;
 640             velec           *= sw;
 641
 642             /* Update potential sums from outer loop */
 643             velecsum        += velec;
 644
 645             fscal            = felec;
 646
 647             /* Calculate temporary vectorial force */
 648             tx               = fscal*dx20;
 649             ty               = fscal*dy20;
 650             tz               = fscal*dz20;
 651
 652             /* Update vectorial force */
 653             fix2            += tx;
 654             fiy2            += ty;
 655             fiz2            += tz;
 656             f[j_coord_offset+DIM*0+XX] -= tx;
 657             f[j_coord_offset+DIM*0+YY] -= ty;
 658             f[j_coord_offset+DIM*0+ZZ] -= tz;
 659
 660             }
 661
 662             /**************************
 663              * CALCULATE INTERACTIONS *
 664              **************************/
 665
 666             if (rsq21<rcutoff2)
 667             {
 668
 669             r21              = rsq21*rinv21;
 670
 671             /* EWALD ELECTROSTATICS */
 672
 673             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 674             ewrt             = r21*ewtabscale;
 675             ewitab           = ewrt;
 676             eweps            = ewrt-ewitab;
 677             ewitab           = 4*ewitab;
 678             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 679             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 680             felec            = qq21*rinv21*(rinvsq21-felec);
 681
 682             d                = r21-rswitch;
 683             d                = (d>0.0) ? d : 0.0;
 684             d2               = d*d;
 685             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 686
 687             dsw              = d2*(swF2+d*(swF3+d*swF4));
 688
 689             /* Evaluate switch function */
 690             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 691             felec            = felec*sw - rinv21*velec*dsw;
 692             velec           *= sw;
 693
 694             /* Update potential sums from outer loop */
 695             velecsum        += velec;
 696
 697             fscal            = felec;
 698
 699             /* Calculate temporary vectorial force */
 700             tx               = fscal*dx21;
 701             ty               = fscal*dy21;
 702             tz               = fscal*dz21;
 703
 704             /* Update vectorial force */
 705             fix2            += tx;
 706             fiy2            += ty;
 707             fiz2            += tz;
 708             f[j_coord_offset+DIM*1+XX] -= tx;
 709             f[j_coord_offset+DIM*1+YY] -= ty;
 710             f[j_coord_offset+DIM*1+ZZ] -= tz;
 711
 712             }
 713
 714             /**************************
 715              * CALCULATE INTERACTIONS *
 716              **************************/
 717
 718             if (rsq22<rcutoff2)
 719             {
 720
 721             r22              = rsq22*rinv22;
 722
 723             /* EWALD ELECTROSTATICS */
 724
 725             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 726             ewrt             = r22*ewtabscale;
 727             ewitab           = ewrt;
 728             eweps            = ewrt-ewitab;
 729             ewitab           = 4*ewitab;
 730             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 731             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 732             felec            = qq22*rinv22*(rinvsq22-felec);
 733
 734             d                = r22-rswitch;
 735             d                = (d>0.0) ? d : 0.0;
 736             d2               = d*d;
 737             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 738
 739             dsw              = d2*(swF2+d*(swF3+d*swF4));
 740
 741             /* Evaluate switch function */
 742             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 743             felec            = felec*sw - rinv22*velec*dsw;
 744             velec           *= sw;
 745
 746             /* Update potential sums from outer loop */
 747             velecsum        += velec;
 748
 749             fscal            = felec;
 750
 751             /* Calculate temporary vectorial force */
 752             tx               = fscal*dx22;
 753             ty               = fscal*dy22;
 754             tz               = fscal*dz22;
 755
 756             /* Update vectorial force */
 757             fix2            += tx;
 758             fiy2            += ty;
 759             fiz2            += tz;
 760             f[j_coord_offset+DIM*2+XX] -= tx;
 761             f[j_coord_offset+DIM*2+YY] -= ty;
 762             f[j_coord_offset+DIM*2+ZZ] -= tz;
 763
 764             }
 765
 766             /* Inner loop uses 564 flops */
 767         }
 768         /* End of innermost loop */
 769
 770         tx = ty = tz = 0;
 771         f[i_coord_offset+DIM*0+XX] += fix0;
 772         f[i_coord_offset+DIM*0+YY] += fiy0;
 773         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 774         tx                         += fix0;
 775         ty                         += fiy0;
 776         tz                         += fiz0;
 777         f[i_coord_offset+DIM*1+XX] += fix1;
 778         f[i_coord_offset+DIM*1+YY] += fiy1;
 779         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 780         tx                         += fix1;
 781         ty                         += fiy1;
 782         tz                         += fiz1;
 783         f[i_coord_offset+DIM*2+XX] += fix2;
 784         f[i_coord_offset+DIM*2+YY] += fiy2;
 785         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 786         tx                         += fix2;
 787         ty                         += fiy2;
 788         tz                         += fiz2;
 789         fshift[i_shift_offset+XX]  += tx;
 790         fshift[i_shift_offset+YY]  += ty;
 791         fshift[i_shift_offset+ZZ]  += tz;
 792
 793         ggid                        = gid[iidx];
 794         /* Update potential energies */
 795         kernel_data->energygrp_elec[ggid] += velecsum;
 796         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 797
 798         /* Increment number of inner iterations */
 799         inneriter                  += j_index_end - j_index_start;
 800
 801         /* Outer loop uses 32 flops */
 802     }
 803
 804     /* Increment number of outer iterations */
 805     outeriter        += nri;
 806
 807     /* Update outer/inner flops */
 808
 809     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*564);
 810 }
 811 /*
 812  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3_F_c
 813  * Electrostatics interaction: Ewald
 814  * VdW interaction:            Buckingham
 815  * Geometry:                   Water3-Water3
 816  * Calculate force/pot:        Force
 817  */
 818 void
 819 nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3_F_c
 820                     (t_nblist                    * gmx_restrict       nlist,
 821                      rvec                        * gmx_restrict          xx,
 822                      rvec                        * gmx_restrict          ff,
 823                      t_forcerec                  * gmx_restrict          fr,
 824                      t_mdatoms                   * gmx_restrict     mdatoms,
 825                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 826                      t_nrnb                      * gmx_restrict        nrnb)
 827 {
 828     int              i_shift_offset,i_coord_offset,j_coord_offset;
 829     int              j_index_start,j_index_end;
 830     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 831     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 832     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 833     real             *shiftvec,*fshift,*x,*f;
 834     int              vdwioffset0;
 835     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 836     int              vdwioffset1;
 837     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 838     int              vdwioffset2;
 839     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 840     int              vdwjidx0;
 841     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 842     int              vdwjidx1;
 843     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 844     int              vdwjidx2;
 845     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 846     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 847     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 848     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 849     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 850     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 851     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 852     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 853     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 854     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 855     real             velec,felec,velecsum,facel,crf,krf,krf2;
 856     real             *charge;
 857     int              nvdwtype;
 858     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 859     int              *vdwtype;
 860     real             *vdwparam;
 861     int              ewitab;
 862     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 863     real             *ewtab;
 864     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 865
 866     x                = xx[0];
 867     f                = ff[0];
 868
 869     nri              = nlist->nri;
 870     iinr             = nlist->iinr;
 871     jindex           = nlist->jindex;
 872     jjnr             = nlist->jjnr;
 873     shiftidx         = nlist->shift;
 874     gid              = nlist->gid;
 875     shiftvec         = fr->shift_vec[0];
 876     fshift           = fr->fshift[0];
 877     facel            = fr->epsfac;
 878     charge           = mdatoms->chargeA;
 879     nvdwtype         = fr->ntype;
 880     vdwparam         = fr->nbfp;
 881     vdwtype          = mdatoms->typeA;
 882
 883     sh_ewald         = fr->ic->sh_ewald;
 884     ewtab            = fr->ic->tabq_coul_FDV0;
 885     ewtabscale       = fr->ic->tabq_scale;
 886     ewtabhalfspace   = 0.5/ewtabscale;
 887
 888     /* Setup water-specific parameters */
 889     inr              = nlist->iinr[0];
 890     iq0              = facel*charge[inr+0];
 891     iq1              = facel*charge[inr+1];
 892     iq2              = facel*charge[inr+2];
 893     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 894
 895     jq0              = charge[inr+0];
 896     jq1              = charge[inr+1];
 897     jq2              = charge[inr+2];
 898     vdwjidx0         = 3*vdwtype[inr+0];
 899     qq00             = iq0*jq0;
 900     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 901     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 902     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 903     qq01             = iq0*jq1;
 904     qq02             = iq0*jq2;
 905     qq10             = iq1*jq0;
 906     qq11             = iq1*jq1;
 907     qq12             = iq1*jq2;
 908     qq20             = iq2*jq0;
 909     qq21             = iq2*jq1;
 910     qq22             = iq2*jq2;
 911
 912     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 913     rcutoff          = fr->rcoulomb;
 914     rcutoff2         = rcutoff*rcutoff;
 915
 916     rswitch          = fr->rcoulomb_switch;
 917     /* Setup switch parameters */
 918     d                = rcutoff-rswitch;
 919     swV3             = -10.0/(d*d*d);
 920     swV4             =  15.0/(d*d*d*d);
 921     swV5             =  -6.0/(d*d*d*d*d);
 922     swF2             = -30.0/(d*d*d);
 923     swF3             =  60.0/(d*d*d*d);
 924     swF4             = -30.0/(d*d*d*d*d);
 925
 926     outeriter        = 0;
 927     inneriter        = 0;
 928
 929     /* Start outer loop over neighborlists */
 930     for(iidx=0; iidx<nri; iidx++)
 931     {
 932         /* Load shift vector for this list */
 933         i_shift_offset   = DIM*shiftidx[iidx];
 934         shX              = shiftvec[i_shift_offset+XX];
 935         shY              = shiftvec[i_shift_offset+YY];
 936         shZ              = shiftvec[i_shift_offset+ZZ];
 937
 938         /* Load limits for loop over neighbors */
 939         j_index_start    = jindex[iidx];
 940         j_index_end      = jindex[iidx+1];
 941
 942         /* Get outer coordinate index */
 943         inr              = iinr[iidx];
 944         i_coord_offset   = DIM*inr;
 945
 946         /* Load i particle coords and add shift vector */
 947         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 948         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 949         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 950         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 951         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 952         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 953         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 954         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 955         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 956
 957         fix0             = 0.0;
 958         fiy0             = 0.0;
 959         fiz0             = 0.0;
 960         fix1             = 0.0;
 961         fiy1             = 0.0;
 962         fiz1             = 0.0;
 963         fix2             = 0.0;
 964         fiy2             = 0.0;
 965         fiz2             = 0.0;
 966
 967         /* Start inner kernel loop */
 968         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 969         {
 970             /* Get j neighbor index, and coordinate index */
 971             jnr              = jjnr[jidx];
 972             j_coord_offset   = DIM*jnr;
 973
 974             /* load j atom coordinates */
 975             jx0              = x[j_coord_offset+DIM*0+XX];
 976             jy0              = x[j_coord_offset+DIM*0+YY];
 977             jz0              = x[j_coord_offset+DIM*0+ZZ];
 978             jx1              = x[j_coord_offset+DIM*1+XX];
 979             jy1              = x[j_coord_offset+DIM*1+YY];
 980             jz1              = x[j_coord_offset+DIM*1+ZZ];
 981             jx2              = x[j_coord_offset+DIM*2+XX];
 982             jy2              = x[j_coord_offset+DIM*2+YY];
 983             jz2              = x[j_coord_offset+DIM*2+ZZ];
 984
 985             /* Calculate displacement vector */
 986             dx00             = ix0 - jx0;
 987             dy00             = iy0 - jy0;
 988             dz00             = iz0 - jz0;
 989             dx01             = ix0 - jx1;
 990             dy01             = iy0 - jy1;
 991             dz01             = iz0 - jz1;
 992             dx02             = ix0 - jx2;
 993             dy02             = iy0 - jy2;
 994             dz02             = iz0 - jz2;
 995             dx10             = ix1 - jx0;
 996             dy10             = iy1 - jy0;
 997             dz10             = iz1 - jz0;
 998             dx11             = ix1 - jx1;
 999             dy11             = iy1 - jy1;
1000             dz11             = iz1 - jz1;
1001             dx12             = ix1 - jx2;
1002             dy12             = iy1 - jy2;
1003             dz12             = iz1 - jz2;
1004             dx20             = ix2 - jx0;
1005             dy20             = iy2 - jy0;
1006             dz20             = iz2 - jz0;
1007             dx21             = ix2 - jx1;
1008             dy21             = iy2 - jy1;
1009             dz21             = iz2 - jz1;
1010             dx22             = ix2 - jx2;
1011             dy22             = iy2 - jy2;
1012             dz22             = iz2 - jz2;
1013
1014             /* Calculate squared distance and things based on it */
1015             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
1016             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
1017             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
1018             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
1019             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
1020             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
1021             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
1022             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
1023             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
1024
1025             rinv00           = gmx_invsqrt(rsq00);
1026             rinv01           = gmx_invsqrt(rsq01);
1027             rinv02           = gmx_invsqrt(rsq02);
1028             rinv10           = gmx_invsqrt(rsq10);
1029             rinv11           = gmx_invsqrt(rsq11);
1030             rinv12           = gmx_invsqrt(rsq12);
1031             rinv20           = gmx_invsqrt(rsq20);
1032             rinv21           = gmx_invsqrt(rsq21);
1033             rinv22           = gmx_invsqrt(rsq22);
1034
1035             rinvsq00         = rinv00*rinv00;
1036             rinvsq01         = rinv01*rinv01;
1037             rinvsq02         = rinv02*rinv02;
1038             rinvsq10         = rinv10*rinv10;
1039             rinvsq11         = rinv11*rinv11;
1040             rinvsq12         = rinv12*rinv12;
1041             rinvsq20         = rinv20*rinv20;
1042             rinvsq21         = rinv21*rinv21;
1043             rinvsq22         = rinv22*rinv22;
1044
1045             /**************************
1046              * CALCULATE INTERACTIONS *
1047              **************************/
1048
1049             if (rsq00<rcutoff2)
1050             {
1051
1052             r00              = rsq00*rinv00;
1053
1054             /* EWALD ELECTROSTATICS */
1055
1056             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1057             ewrt             = r00*ewtabscale;
1058             ewitab           = ewrt;
1059             eweps            = ewrt-ewitab;
1060             ewitab           = 4*ewitab;
1061             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1062             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1063             felec            = qq00*rinv00*(rinvsq00-felec);
1064
1065             /* BUCKINGHAM DISPERSION/REPULSION */
1066             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
1067             vvdw6            = c6_00*rinvsix;
1068             br               = cexp2_00*r00;
1069             vvdwexp          = cexp1_00*exp(-br);
1070             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
1071             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
1072
1073             d                = r00-rswitch;
1074             d                = (d>0.0) ? d : 0.0;
1075             d2               = d*d;
1076             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1077
1078             dsw              = d2*(swF2+d*(swF3+d*swF4));
1079
1080             /* Evaluate switch function */
1081             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1082             felec            = felec*sw - rinv00*velec*dsw;
1083             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
1084
1085             fscal            = felec+fvdw;
1086
1087             /* Calculate temporary vectorial force */
1088             tx               = fscal*dx00;
1089             ty               = fscal*dy00;
1090             tz               = fscal*dz00;
1091
1092             /* Update vectorial force */
1093             fix0            += tx;
1094             fiy0            += ty;
1095             fiz0            += tz;
1096             f[j_coord_offset+DIM*0+XX] -= tx;
1097             f[j_coord_offset+DIM*0+YY] -= ty;
1098             f[j_coord_offset+DIM*0+ZZ] -= tz;
1099
1100             }
1101
1102             /**************************
1103              * CALCULATE INTERACTIONS *
1104              **************************/
1105
1106             if (rsq01<rcutoff2)
1107             {
1108
1109             r01              = rsq01*rinv01;
1110
1111             /* EWALD ELECTROSTATICS */
1112
1113             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1114             ewrt             = r01*ewtabscale;
1115             ewitab           = ewrt;
1116             eweps            = ewrt-ewitab;
1117             ewitab           = 4*ewitab;
1118             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1119             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1120             felec            = qq01*rinv01*(rinvsq01-felec);
1121
1122             d                = r01-rswitch;
1123             d                = (d>0.0) ? d : 0.0;
1124             d2               = d*d;
1125             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1126
1127             dsw              = d2*(swF2+d*(swF3+d*swF4));
1128
1129             /* Evaluate switch function */
1130             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1131             felec            = felec*sw - rinv01*velec*dsw;
1132
1133             fscal            = felec;
1134
1135             /* Calculate temporary vectorial force */
1136             tx               = fscal*dx01;
1137             ty               = fscal*dy01;
1138             tz               = fscal*dz01;
1139
1140             /* Update vectorial force */
1141             fix0            += tx;
1142             fiy0            += ty;
1143             fiz0            += tz;
1144             f[j_coord_offset+DIM*1+XX] -= tx;
1145             f[j_coord_offset+DIM*1+YY] -= ty;
1146             f[j_coord_offset+DIM*1+ZZ] -= tz;
1147
1148             }
1149
1150             /**************************
1151              * CALCULATE INTERACTIONS *
1152              **************************/
1153
1154             if (rsq02<rcutoff2)
1155             {
1156
1157             r02              = rsq02*rinv02;
1158
1159             /* EWALD ELECTROSTATICS */
1160
1161             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1162             ewrt             = r02*ewtabscale;
1163             ewitab           = ewrt;
1164             eweps            = ewrt-ewitab;
1165             ewitab           = 4*ewitab;
1166             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1167             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1168             felec            = qq02*rinv02*(rinvsq02-felec);
1169
1170             d                = r02-rswitch;
1171             d                = (d>0.0) ? d : 0.0;
1172             d2               = d*d;
1173             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1174
1175             dsw              = d2*(swF2+d*(swF3+d*swF4));
1176
1177             /* Evaluate switch function */
1178             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1179             felec            = felec*sw - rinv02*velec*dsw;
1180
1181             fscal            = felec;
1182
1183             /* Calculate temporary vectorial force */
1184             tx               = fscal*dx02;
1185             ty               = fscal*dy02;
1186             tz               = fscal*dz02;
1187
1188             /* Update vectorial force */
1189             fix0            += tx;
1190             fiy0            += ty;
1191             fiz0            += tz;
1192             f[j_coord_offset+DIM*2+XX] -= tx;
1193             f[j_coord_offset+DIM*2+YY] -= ty;
1194             f[j_coord_offset+DIM*2+ZZ] -= tz;
1195
1196             }
1197
1198             /**************************
1199              * CALCULATE INTERACTIONS *
1200              **************************/
1201
1202             if (rsq10<rcutoff2)
1203             {
1204
1205             r10              = rsq10*rinv10;
1206
1207             /* EWALD ELECTROSTATICS */
1208
1209             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1210             ewrt             = r10*ewtabscale;
1211             ewitab           = ewrt;
1212             eweps            = ewrt-ewitab;
1213             ewitab           = 4*ewitab;
1214             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1215             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1216             felec            = qq10*rinv10*(rinvsq10-felec);
1217
1218             d                = r10-rswitch;
1219             d                = (d>0.0) ? d : 0.0;
1220             d2               = d*d;
1221             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1222
1223             dsw              = d2*(swF2+d*(swF3+d*swF4));
1224
1225             /* Evaluate switch function */
1226             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1227             felec            = felec*sw - rinv10*velec*dsw;
1228
1229             fscal            = felec;
1230
1231             /* Calculate temporary vectorial force */
1232             tx               = fscal*dx10;
1233             ty               = fscal*dy10;
1234             tz               = fscal*dz10;
1235
1236             /* Update vectorial force */
1237             fix1            += tx;
1238             fiy1            += ty;
1239             fiz1            += tz;
1240             f[j_coord_offset+DIM*0+XX] -= tx;
1241             f[j_coord_offset+DIM*0+YY] -= ty;
1242             f[j_coord_offset+DIM*0+ZZ] -= tz;
1243
1244             }
1245
1246             /**************************
1247              * CALCULATE INTERACTIONS *
1248              **************************/
1249
1250             if (rsq11<rcutoff2)
1251             {
1252
1253             r11              = rsq11*rinv11;
1254
1255             /* EWALD ELECTROSTATICS */
1256
1257             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1258             ewrt             = r11*ewtabscale;
1259             ewitab           = ewrt;
1260             eweps            = ewrt-ewitab;
1261             ewitab           = 4*ewitab;
1262             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1263             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1264             felec            = qq11*rinv11*(rinvsq11-felec);
1265
1266             d                = r11-rswitch;
1267             d                = (d>0.0) ? d : 0.0;
1268             d2               = d*d;
1269             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1270
1271             dsw              = d2*(swF2+d*(swF3+d*swF4));
1272
1273             /* Evaluate switch function */
1274             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1275             felec            = felec*sw - rinv11*velec*dsw;
1276
1277             fscal            = felec;
1278
1279             /* Calculate temporary vectorial force */
1280             tx               = fscal*dx11;
1281             ty               = fscal*dy11;
1282             tz               = fscal*dz11;
1283
1284             /* Update vectorial force */
1285             fix1            += tx;
1286             fiy1            += ty;
1287             fiz1            += tz;
1288             f[j_coord_offset+DIM*1+XX] -= tx;
1289             f[j_coord_offset+DIM*1+YY] -= ty;
1290             f[j_coord_offset+DIM*1+ZZ] -= tz;
1291
1292             }
1293
1294             /**************************
1295              * CALCULATE INTERACTIONS *
1296              **************************/
1297
1298             if (rsq12<rcutoff2)
1299             {
1300
1301             r12              = rsq12*rinv12;
1302
1303             /* EWALD ELECTROSTATICS */
1304
1305             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1306             ewrt             = r12*ewtabscale;
1307             ewitab           = ewrt;
1308             eweps            = ewrt-ewitab;
1309             ewitab           = 4*ewitab;
1310             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1311             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1312             felec            = qq12*rinv12*(rinvsq12-felec);
1313
1314             d                = r12-rswitch;
1315             d                = (d>0.0) ? d : 0.0;
1316             d2               = d*d;
1317             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1318
1319             dsw              = d2*(swF2+d*(swF3+d*swF4));
1320
1321             /* Evaluate switch function */
1322             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1323             felec            = felec*sw - rinv12*velec*dsw;
1324
1325             fscal            = felec;
1326
1327             /* Calculate temporary vectorial force */
1328             tx               = fscal*dx12;
1329             ty               = fscal*dy12;
1330             tz               = fscal*dz12;
1331
1332             /* Update vectorial force */
1333             fix1            += tx;
1334             fiy1            += ty;
1335             fiz1            += tz;
1336             f[j_coord_offset+DIM*2+XX] -= tx;
1337             f[j_coord_offset+DIM*2+YY] -= ty;
1338             f[j_coord_offset+DIM*2+ZZ] -= tz;
1339
1340             }
1341
1342             /**************************
1343              * CALCULATE INTERACTIONS *
1344              **************************/
1345
1346             if (rsq20<rcutoff2)
1347             {
1348
1349             r20              = rsq20*rinv20;
1350
1351             /* EWALD ELECTROSTATICS */
1352
1353             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1354             ewrt             = r20*ewtabscale;
1355             ewitab           = ewrt;
1356             eweps            = ewrt-ewitab;
1357             ewitab           = 4*ewitab;
1358             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1359             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1360             felec            = qq20*rinv20*(rinvsq20-felec);
1361
1362             d                = r20-rswitch;
1363             d                = (d>0.0) ? d : 0.0;
1364             d2               = d*d;
1365             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1366
1367             dsw              = d2*(swF2+d*(swF3+d*swF4));
1368
1369             /* Evaluate switch function */
1370             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1371             felec            = felec*sw - rinv20*velec*dsw;
1372
1373             fscal            = felec;
1374
1375             /* Calculate temporary vectorial force */
1376             tx               = fscal*dx20;
1377             ty               = fscal*dy20;
1378             tz               = fscal*dz20;
1379
1380             /* Update vectorial force */
1381             fix2            += tx;
1382             fiy2            += ty;
1383             fiz2            += tz;
1384             f[j_coord_offset+DIM*0+XX] -= tx;
1385             f[j_coord_offset+DIM*0+YY] -= ty;
1386             f[j_coord_offset+DIM*0+ZZ] -= tz;
1387
1388             }
1389
1390             /**************************
1391              * CALCULATE INTERACTIONS *
1392              **************************/
1393
1394             if (rsq21<rcutoff2)
1395             {
1396
1397             r21              = rsq21*rinv21;
1398
1399             /* EWALD ELECTROSTATICS */
1400
1401             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1402             ewrt             = r21*ewtabscale;
1403             ewitab           = ewrt;
1404             eweps            = ewrt-ewitab;
1405             ewitab           = 4*ewitab;
1406             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1407             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1408             felec            = qq21*rinv21*(rinvsq21-felec);
1409
1410             d                = r21-rswitch;
1411             d                = (d>0.0) ? d : 0.0;
1412             d2               = d*d;
1413             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1414
1415             dsw              = d2*(swF2+d*(swF3+d*swF4));
1416
1417             /* Evaluate switch function */
1418             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1419             felec            = felec*sw - rinv21*velec*dsw;
1420
1421             fscal            = felec;
1422
1423             /* Calculate temporary vectorial force */
1424             tx               = fscal*dx21;
1425             ty               = fscal*dy21;
1426             tz               = fscal*dz21;
1427
1428             /* Update vectorial force */
1429             fix2            += tx;
1430             fiy2            += ty;
1431             fiz2            += tz;
1432             f[j_coord_offset+DIM*1+XX] -= tx;
1433             f[j_coord_offset+DIM*1+YY] -= ty;
1434             f[j_coord_offset+DIM*1+ZZ] -= tz;
1435
1436             }
1437
1438             /**************************
1439              * CALCULATE INTERACTIONS *
1440              **************************/
1441
1442             if (rsq22<rcutoff2)
1443             {
1444
1445             r22              = rsq22*rinv22;
1446
1447             /* EWALD ELECTROSTATICS */
1448
1449             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1450             ewrt             = r22*ewtabscale;
1451             ewitab           = ewrt;
1452             eweps            = ewrt-ewitab;
1453             ewitab           = 4*ewitab;
1454             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1455             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1456             felec            = qq22*rinv22*(rinvsq22-felec);
1457
1458             d                = r22-rswitch;
1459             d                = (d>0.0) ? d : 0.0;
1460             d2               = d*d;
1461             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1462
1463             dsw              = d2*(swF2+d*(swF3+d*swF4));
1464
1465             /* Evaluate switch function */
1466             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1467             felec            = felec*sw - rinv22*velec*dsw;
1468
1469             fscal            = felec;
1470
1471             /* Calculate temporary vectorial force */
1472             tx               = fscal*dx22;
1473             ty               = fscal*dy22;
1474             tz               = fscal*dz22;
1475
1476             /* Update vectorial force */
1477             fix2            += tx;
1478             fiy2            += ty;
1479             fiz2            += tz;
1480             f[j_coord_offset+DIM*2+XX] -= tx;
1481             f[j_coord_offset+DIM*2+YY] -= ty;
1482             f[j_coord_offset+DIM*2+ZZ] -= tz;
1483
1484             }
1485
1486             /* Inner loop uses 544 flops */
1487         }
1488         /* End of innermost loop */
1489
1490         tx = ty = tz = 0;
1491         f[i_coord_offset+DIM*0+XX] += fix0;
1492         f[i_coord_offset+DIM*0+YY] += fiy0;
1493         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1494         tx                         += fix0;
1495         ty                         += fiy0;
1496         tz                         += fiz0;
1497         f[i_coord_offset+DIM*1+XX] += fix1;
1498         f[i_coord_offset+DIM*1+YY] += fiy1;
1499         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1500         tx                         += fix1;
1501         ty                         += fiy1;
1502         tz                         += fiz1;
1503         f[i_coord_offset+DIM*2+XX] += fix2;
1504         f[i_coord_offset+DIM*2+YY] += fiy2;
1505         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1506         tx                         += fix2;
1507         ty                         += fiy2;
1508         tz                         += fiz2;
1509         fshift[i_shift_offset+XX]  += tx;
1510         fshift[i_shift_offset+YY]  += ty;
1511         fshift[i_shift_offset+ZZ]  += tz;
1512
1513         /* Increment number of inner iterations */
1514         inneriter                  += j_index_end - j_index_start;
1515
1516         /* Outer loop uses 30 flops */
1517     }
1518
1519     /* Increment number of outer iterations */
1520     outeriter        += nri;
1521
1522     /* Update outer/inner flops */
1523
1524     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*544);
1525 }