src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     int              vdwjidx1;
  65     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  66     int              vdwjidx2;
  67     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  68     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  69     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  70     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  71     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  72     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  73     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  74     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  75     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  76     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     int              ewitab;
  84     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  85     real             *ewtab;
  86     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  87
  88     x                = xx[0];
  89     f                = ff[0];
  90
  91     nri              = nlist->nri;
  92     iinr             = nlist->iinr;
  93     jindex           = nlist->jindex;
  94     jjnr             = nlist->jjnr;
  95     shiftidx         = nlist->shift;
  96     gid              = nlist->gid;
  97     shiftvec         = fr->shift_vec[0];
  98     fshift           = fr->fshift[0];
  99     facel            = fr->epsfac;
 100     charge           = mdatoms->chargeA;
 101     nvdwtype         = fr->ntype;
 102     vdwparam         = fr->nbfp;
 103     vdwtype          = mdatoms->typeA;
 104
 105     sh_ewald         = fr->ic->sh_ewald;
 106     ewtab            = fr->ic->tabq_coul_FDV0;
 107     ewtabscale       = fr->ic->tabq_scale;
 108     ewtabhalfspace   = 0.5/ewtabscale;
 109
 110     /* Setup water-specific parameters */
 111     inr              = nlist->iinr[0];
 112     iq0              = facel*charge[inr+0];
 113     iq1              = facel*charge[inr+1];
 114     iq2              = facel*charge[inr+2];
 115     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 116
 117     jq0              = charge[inr+0];
 118     jq1              = charge[inr+1];
 119     jq2              = charge[inr+2];
 120     vdwjidx0         = 3*vdwtype[inr+0];
 121     qq00             = iq0*jq0;
 122     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 123     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 124     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 125     qq01             = iq0*jq1;
 126     qq02             = iq0*jq2;
 127     qq10             = iq1*jq0;
 128     qq11             = iq1*jq1;
 129     qq12             = iq1*jq2;
 130     qq20             = iq2*jq0;
 131     qq21             = iq2*jq1;
 132     qq22             = iq2*jq2;
 133
 134     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 135     rcutoff          = fr->rcoulomb;
 136     rcutoff2         = rcutoff*rcutoff;
 137
 138     rswitch          = fr->rcoulomb_switch;
 139     /* Setup switch parameters */
 140     d                = rcutoff-rswitch;
 141     swV3             = -10.0/(d*d*d);
 142     swV4             =  15.0/(d*d*d*d);
 143     swV5             =  -6.0/(d*d*d*d*d);
 144     swF2             = -30.0/(d*d*d);
 145     swF3             =  60.0/(d*d*d*d);
 146     swF4             = -30.0/(d*d*d*d*d);
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     /* Start outer loop over neighborlists */
 152     for(iidx=0; iidx<nri; iidx++)
 153     {
 154         /* Load shift vector for this list */
 155         i_shift_offset   = DIM*shiftidx[iidx];
 156         shX              = shiftvec[i_shift_offset+XX];
 157         shY              = shiftvec[i_shift_offset+YY];
 158         shZ              = shiftvec[i_shift_offset+ZZ];
 159
 160         /* Load limits for loop over neighbors */
 161         j_index_start    = jindex[iidx];
 162         j_index_end      = jindex[iidx+1];
 163
 164         /* Get outer coordinate index */
 165         inr              = iinr[iidx];
 166         i_coord_offset   = DIM*inr;
 167
 168         /* Load i particle coords and add shift vector */
 169         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 170         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 171         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 172         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 173         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 174         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 175         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 176         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 177         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 178
 179         fix0             = 0.0;
 180         fiy0             = 0.0;
 181         fiz0             = 0.0;
 182         fix1             = 0.0;
 183         fiy1             = 0.0;
 184         fiz1             = 0.0;
 185         fix2             = 0.0;
 186         fiy2             = 0.0;
 187         fiz2             = 0.0;
 188
 189         /* Reset potential sums */
 190         velecsum         = 0.0;
 191         vvdwsum          = 0.0;
 192
 193         /* Start inner kernel loop */
 194         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 195         {
 196             /* Get j neighbor index, and coordinate index */
 197             jnr              = jjnr[jidx];
 198             j_coord_offset   = DIM*jnr;
 199
 200             /* load j atom coordinates */
 201             jx0              = x[j_coord_offset+DIM*0+XX];
 202             jy0              = x[j_coord_offset+DIM*0+YY];
 203             jz0              = x[j_coord_offset+DIM*0+ZZ];
 204             jx1              = x[j_coord_offset+DIM*1+XX];
 205             jy1              = x[j_coord_offset+DIM*1+YY];
 206             jz1              = x[j_coord_offset+DIM*1+ZZ];
 207             jx2              = x[j_coord_offset+DIM*2+XX];
 208             jy2              = x[j_coord_offset+DIM*2+YY];
 209             jz2              = x[j_coord_offset+DIM*2+ZZ];
 210
 211             /* Calculate displacement vector */
 212             dx00             = ix0 - jx0;
 213             dy00             = iy0 - jy0;
 214             dz00             = iz0 - jz0;
 215             dx01             = ix0 - jx1;
 216             dy01             = iy0 - jy1;
 217             dz01             = iz0 - jz1;
 218             dx02             = ix0 - jx2;
 219             dy02             = iy0 - jy2;
 220             dz02             = iz0 - jz2;
 221             dx10             = ix1 - jx0;
 222             dy10             = iy1 - jy0;
 223             dz10             = iz1 - jz0;
 224             dx11             = ix1 - jx1;
 225             dy11             = iy1 - jy1;
 226             dz11             = iz1 - jz1;
 227             dx12             = ix1 - jx2;
 228             dy12             = iy1 - jy2;
 229             dz12             = iz1 - jz2;
 230             dx20             = ix2 - jx0;
 231             dy20             = iy2 - jy0;
 232             dz20             = iz2 - jz0;
 233             dx21             = ix2 - jx1;
 234             dy21             = iy2 - jy1;
 235             dz21             = iz2 - jz1;
 236             dx22             = ix2 - jx2;
 237             dy22             = iy2 - jy2;
 238             dz22             = iz2 - jz2;
 239
 240             /* Calculate squared distance and things based on it */
 241             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 242             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 243             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 244             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 245             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 246             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 247             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 248             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 249             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 250
 251             rinv00           = gmx_invsqrt(rsq00);
 252             rinv01           = gmx_invsqrt(rsq01);
 253             rinv02           = gmx_invsqrt(rsq02);
 254             rinv10           = gmx_invsqrt(rsq10);
 255             rinv11           = gmx_invsqrt(rsq11);
 256             rinv12           = gmx_invsqrt(rsq12);
 257             rinv20           = gmx_invsqrt(rsq20);
 258             rinv21           = gmx_invsqrt(rsq21);
 259             rinv22           = gmx_invsqrt(rsq22);
 260
 261             rinvsq00         = rinv00*rinv00;
 262             rinvsq01         = rinv01*rinv01;
 263             rinvsq02         = rinv02*rinv02;
 264             rinvsq10         = rinv10*rinv10;
 265             rinvsq11         = rinv11*rinv11;
 266             rinvsq12         = rinv12*rinv12;
 267             rinvsq20         = rinv20*rinv20;
 268             rinvsq21         = rinv21*rinv21;
 269             rinvsq22         = rinv22*rinv22;
 270
 271             /**************************
 272              * CALCULATE INTERACTIONS *
 273              **************************/
 274
 275             if (rsq00<rcutoff2)
 276             {
 277
 278             r00              = rsq00*rinv00;
 279
 280             /* EWALD ELECTROSTATICS */
 281
 282             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 283             ewrt             = r00*ewtabscale;
 284             ewitab           = ewrt;
 285             eweps            = ewrt-ewitab;
 286             ewitab           = 4*ewitab;
 287             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 288             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 289             felec            = qq00*rinv00*(rinvsq00-felec);
 290
 291             /* BUCKINGHAM DISPERSION/REPULSION */
 292             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 293             vvdw6            = c6_00*rinvsix;
 294             br               = cexp2_00*r00;
 295             vvdwexp          = cexp1_00*exp(-br);
 296             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 297             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 298
 299             d                = r00-rswitch;
 300             d                = (d>0.0) ? d : 0.0;
 301             d2               = d*d;
 302             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 303
 304             dsw              = d2*(swF2+d*(swF3+d*swF4));
 305
 306             /* Evaluate switch function */
 307             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 308             felec            = felec*sw - rinv00*velec*dsw;
 309             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 310             velec           *= sw;
 311             vvdw            *= sw;
 312
 313             /* Update potential sums from outer loop */
 314             velecsum        += velec;
 315             vvdwsum         += vvdw;
 316
 317             fscal            = felec+fvdw;
 318
 319             /* Calculate temporary vectorial force */
 320             tx               = fscal*dx00;
 321             ty               = fscal*dy00;
 322             tz               = fscal*dz00;
 323
 324             /* Update vectorial force */
 325             fix0            += tx;
 326             fiy0            += ty;
 327             fiz0            += tz;
 328             f[j_coord_offset+DIM*0+XX] -= tx;
 329             f[j_coord_offset+DIM*0+YY] -= ty;
 330             f[j_coord_offset+DIM*0+ZZ] -= tz;
 331
 332             }
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             if (rsq01<rcutoff2)
 339             {
 340
 341             r01              = rsq01*rinv01;
 342
 343             /* EWALD ELECTROSTATICS */
 344
 345             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 346             ewrt             = r01*ewtabscale;
 347             ewitab           = ewrt;
 348             eweps            = ewrt-ewitab;
 349             ewitab           = 4*ewitab;
 350             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 351             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 352             felec            = qq01*rinv01*(rinvsq01-felec);
 353
 354             d                = r01-rswitch;
 355             d                = (d>0.0) ? d : 0.0;
 356             d2               = d*d;
 357             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 358
 359             dsw              = d2*(swF2+d*(swF3+d*swF4));
 360
 361             /* Evaluate switch function */
 362             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 363             felec            = felec*sw - rinv01*velec*dsw;
 364             velec           *= sw;
 365
 366             /* Update potential sums from outer loop */
 367             velecsum        += velec;
 368
 369             fscal            = felec;
 370
 371             /* Calculate temporary vectorial force */
 372             tx               = fscal*dx01;
 373             ty               = fscal*dy01;
 374             tz               = fscal*dz01;
 375
 376             /* Update vectorial force */
 377             fix0            += tx;
 378             fiy0            += ty;
 379             fiz0            += tz;
 380             f[j_coord_offset+DIM*1+XX] -= tx;
 381             f[j_coord_offset+DIM*1+YY] -= ty;
 382             f[j_coord_offset+DIM*1+ZZ] -= tz;
 383
 384             }
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             if (rsq02<rcutoff2)
 391             {
 392
 393             r02              = rsq02*rinv02;
 394
 395             /* EWALD ELECTROSTATICS */
 396
 397             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 398             ewrt             = r02*ewtabscale;
 399             ewitab           = ewrt;
 400             eweps            = ewrt-ewitab;
 401             ewitab           = 4*ewitab;
 402             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 403             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 404             felec            = qq02*rinv02*(rinvsq02-felec);
 405
 406             d                = r02-rswitch;
 407             d                = (d>0.0) ? d : 0.0;
 408             d2               = d*d;
 409             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 410
 411             dsw              = d2*(swF2+d*(swF3+d*swF4));
 412
 413             /* Evaluate switch function */
 414             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 415             felec            = felec*sw - rinv02*velec*dsw;
 416             velec           *= sw;
 417
 418             /* Update potential sums from outer loop */
 419             velecsum        += velec;
 420
 421             fscal            = felec;
 422
 423             /* Calculate temporary vectorial force */
 424             tx               = fscal*dx02;
 425             ty               = fscal*dy02;
 426             tz               = fscal*dz02;
 427
 428             /* Update vectorial force */
 429             fix0            += tx;
 430             fiy0            += ty;
 431             fiz0            += tz;
 432             f[j_coord_offset+DIM*2+XX] -= tx;
 433             f[j_coord_offset+DIM*2+YY] -= ty;
 434             f[j_coord_offset+DIM*2+ZZ] -= tz;
 435
 436             }
 437
 438             /**************************
 439              * CALCULATE INTERACTIONS *
 440              **************************/
 441
 442             if (rsq10<rcutoff2)
 443             {
 444
 445             r10              = rsq10*rinv10;
 446
 447             /* EWALD ELECTROSTATICS */
 448
 449             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 450             ewrt             = r10*ewtabscale;
 451             ewitab           = ewrt;
 452             eweps            = ewrt-ewitab;
 453             ewitab           = 4*ewitab;
 454             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 455             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 456             felec            = qq10*rinv10*(rinvsq10-felec);
 457
 458             d                = r10-rswitch;
 459             d                = (d>0.0) ? d : 0.0;
 460             d2               = d*d;
 461             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 462
 463             dsw              = d2*(swF2+d*(swF3+d*swF4));
 464
 465             /* Evaluate switch function */
 466             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 467             felec            = felec*sw - rinv10*velec*dsw;
 468             velec           *= sw;
 469
 470             /* Update potential sums from outer loop */
 471             velecsum        += velec;
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = fscal*dx10;
 477             ty               = fscal*dy10;
 478             tz               = fscal*dz10;
 479
 480             /* Update vectorial force */
 481             fix1            += tx;
 482             fiy1            += ty;
 483             fiz1            += tz;
 484             f[j_coord_offset+DIM*0+XX] -= tx;
 485             f[j_coord_offset+DIM*0+YY] -= ty;
 486             f[j_coord_offset+DIM*0+ZZ] -= tz;
 487
 488             }
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             if (rsq11<rcutoff2)
 495             {
 496
 497             r11              = rsq11*rinv11;
 498
 499             /* EWALD ELECTROSTATICS */
 500
 501             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 502             ewrt             = r11*ewtabscale;
 503             ewitab           = ewrt;
 504             eweps            = ewrt-ewitab;
 505             ewitab           = 4*ewitab;
 506             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 507             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 508             felec            = qq11*rinv11*(rinvsq11-felec);
 509
 510             d                = r11-rswitch;
 511             d                = (d>0.0) ? d : 0.0;
 512             d2               = d*d;
 513             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 514
 515             dsw              = d2*(swF2+d*(swF3+d*swF4));
 516
 517             /* Evaluate switch function */
 518             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 519             felec            = felec*sw - rinv11*velec*dsw;
 520             velec           *= sw;
 521
 522             /* Update potential sums from outer loop */
 523             velecsum        += velec;
 524
 525             fscal            = felec;
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = fscal*dx11;
 529             ty               = fscal*dy11;
 530             tz               = fscal*dz11;
 531
 532             /* Update vectorial force */
 533             fix1            += tx;
 534             fiy1            += ty;
 535             fiz1            += tz;
 536             f[j_coord_offset+DIM*1+XX] -= tx;
 537             f[j_coord_offset+DIM*1+YY] -= ty;
 538             f[j_coord_offset+DIM*1+ZZ] -= tz;
 539
 540             }
 541
 542             /**************************
 543              * CALCULATE INTERACTIONS *
 544              **************************/
 545
 546             if (rsq12<rcutoff2)
 547             {
 548
 549             r12              = rsq12*rinv12;
 550
 551             /* EWALD ELECTROSTATICS */
 552
 553             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 554             ewrt             = r12*ewtabscale;
 555             ewitab           = ewrt;
 556             eweps            = ewrt-ewitab;
 557             ewitab           = 4*ewitab;
 558             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 559             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 560             felec            = qq12*rinv12*(rinvsq12-felec);
 561
 562             d                = r12-rswitch;
 563             d                = (d>0.0) ? d : 0.0;
 564             d2               = d*d;
 565             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 566
 567             dsw              = d2*(swF2+d*(swF3+d*swF4));
 568
 569             /* Evaluate switch function */
 570             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 571             felec            = felec*sw - rinv12*velec*dsw;
 572             velec           *= sw;
 573
 574             /* Update potential sums from outer loop */
 575             velecsum        += velec;
 576
 577             fscal            = felec;
 578
 579             /* Calculate temporary vectorial force */
 580             tx               = fscal*dx12;
 581             ty               = fscal*dy12;
 582             tz               = fscal*dz12;
 583
 584             /* Update vectorial force */
 585             fix1            += tx;
 586             fiy1            += ty;
 587             fiz1            += tz;
 588             f[j_coord_offset+DIM*2+XX] -= tx;
 589             f[j_coord_offset+DIM*2+YY] -= ty;
 590             f[j_coord_offset+DIM*2+ZZ] -= tz;
 591
 592             }
 593
 594             /**************************
 595              * CALCULATE INTERACTIONS *
 596              **************************/
 597
 598             if (rsq20<rcutoff2)
 599             {
 600
 601             r20              = rsq20*rinv20;
 602
 603             /* EWALD ELECTROSTATICS */
 604
 605             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 606             ewrt             = r20*ewtabscale;
 607             ewitab           = ewrt;
 608             eweps            = ewrt-ewitab;
 609             ewitab           = 4*ewitab;
 610             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 611             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 612             felec            = qq20*rinv20*(rinvsq20-felec);
 613
 614             d                = r20-rswitch;
 615             d                = (d>0.0) ? d : 0.0;
 616             d2               = d*d;
 617             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 618
 619             dsw              = d2*(swF2+d*(swF3+d*swF4));
 620
 621             /* Evaluate switch function */
 622             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 623             felec            = felec*sw - rinv20*velec*dsw;
 624             velec           *= sw;
 625
 626             /* Update potential sums from outer loop */
 627             velecsum        += velec;
 628
 629             fscal            = felec;
 630
 631             /* Calculate temporary vectorial force */
 632             tx               = fscal*dx20;
 633             ty               = fscal*dy20;
 634             tz               = fscal*dz20;
 635
 636             /* Update vectorial force */
 637             fix2            += tx;
 638             fiy2            += ty;
 639             fiz2            += tz;
 640             f[j_coord_offset+DIM*0+XX] -= tx;
 641             f[j_coord_offset+DIM*0+YY] -= ty;
 642             f[j_coord_offset+DIM*0+ZZ] -= tz;
 643
 644             }
 645
 646             /**************************
 647              * CALCULATE INTERACTIONS *
 648              **************************/
 649
 650             if (rsq21<rcutoff2)
 651             {
 652
 653             r21              = rsq21*rinv21;
 654
 655             /* EWALD ELECTROSTATICS */
 656
 657             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 658             ewrt             = r21*ewtabscale;
 659             ewitab           = ewrt;
 660             eweps            = ewrt-ewitab;
 661             ewitab           = 4*ewitab;
 662             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 663             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 664             felec            = qq21*rinv21*(rinvsq21-felec);
 665
 666             d                = r21-rswitch;
 667             d                = (d>0.0) ? d : 0.0;
 668             d2               = d*d;
 669             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 670
 671             dsw              = d2*(swF2+d*(swF3+d*swF4));
 672
 673             /* Evaluate switch function */
 674             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 675             felec            = felec*sw - rinv21*velec*dsw;
 676             velec           *= sw;
 677
 678             /* Update potential sums from outer loop */
 679             velecsum        += velec;
 680
 681             fscal            = felec;
 682
 683             /* Calculate temporary vectorial force */
 684             tx               = fscal*dx21;
 685             ty               = fscal*dy21;
 686             tz               = fscal*dz21;
 687
 688             /* Update vectorial force */
 689             fix2            += tx;
 690             fiy2            += ty;
 691             fiz2            += tz;
 692             f[j_coord_offset+DIM*1+XX] -= tx;
 693             f[j_coord_offset+DIM*1+YY] -= ty;
 694             f[j_coord_offset+DIM*1+ZZ] -= tz;
 695
 696             }
 697
 698             /**************************
 699              * CALCULATE INTERACTIONS *
 700              **************************/
 701
 702             if (rsq22<rcutoff2)
 703             {
 704
 705             r22              = rsq22*rinv22;
 706
 707             /* EWALD ELECTROSTATICS */
 708
 709             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 710             ewrt             = r22*ewtabscale;
 711             ewitab           = ewrt;
 712             eweps            = ewrt-ewitab;
 713             ewitab           = 4*ewitab;
 714             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 715             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 716             felec            = qq22*rinv22*(rinvsq22-felec);
 717
 718             d                = r22-rswitch;
 719             d                = (d>0.0) ? d : 0.0;
 720             d2               = d*d;
 721             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 722
 723             dsw              = d2*(swF2+d*(swF3+d*swF4));
 724
 725             /* Evaluate switch function */
 726             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 727             felec            = felec*sw - rinv22*velec*dsw;
 728             velec           *= sw;
 729
 730             /* Update potential sums from outer loop */
 731             velecsum        += velec;
 732
 733             fscal            = felec;
 734
 735             /* Calculate temporary vectorial force */
 736             tx               = fscal*dx22;
 737             ty               = fscal*dy22;
 738             tz               = fscal*dz22;
 739
 740             /* Update vectorial force */
 741             fix2            += tx;
 742             fiy2            += ty;
 743             fiz2            += tz;
 744             f[j_coord_offset+DIM*2+XX] -= tx;
 745             f[j_coord_offset+DIM*2+YY] -= ty;
 746             f[j_coord_offset+DIM*2+ZZ] -= tz;
 747
 748             }
 749
 750             /* Inner loop uses 564 flops */
 751         }
 752         /* End of innermost loop */
 753
 754         tx = ty = tz = 0;
 755         f[i_coord_offset+DIM*0+XX] += fix0;
 756         f[i_coord_offset+DIM*0+YY] += fiy0;
 757         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 758         tx                         += fix0;
 759         ty                         += fiy0;
 760         tz                         += fiz0;
 761         f[i_coord_offset+DIM*1+XX] += fix1;
 762         f[i_coord_offset+DIM*1+YY] += fiy1;
 763         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 764         tx                         += fix1;
 765         ty                         += fiy1;
 766         tz                         += fiz1;
 767         f[i_coord_offset+DIM*2+XX] += fix2;
 768         f[i_coord_offset+DIM*2+YY] += fiy2;
 769         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 770         tx                         += fix2;
 771         ty                         += fiy2;
 772         tz                         += fiz2;
 773         fshift[i_shift_offset+XX]  += tx;
 774         fshift[i_shift_offset+YY]  += ty;
 775         fshift[i_shift_offset+ZZ]  += tz;
 776
 777         ggid                        = gid[iidx];
 778         /* Update potential energies */
 779         kernel_data->energygrp_elec[ggid] += velecsum;
 780         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 781
 782         /* Increment number of inner iterations */
 783         inneriter                  += j_index_end - j_index_start;
 784
 785         /* Outer loop uses 32 flops */
 786     }
 787
 788     /* Increment number of outer iterations */
 789     outeriter        += nri;
 790
 791     /* Update outer/inner flops */
 792
 793     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*564);
 794 }
 795 /*
 796  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3_F_c
 797  * Electrostatics interaction: Ewald
 798  * VdW interaction:            Buckingham
 799  * Geometry:                   Water3-Water3
 800  * Calculate force/pot:        Force
 801  */
 802 void
 803 nb_kernel_ElecEwSw_VdwBhamSw_GeomW3W3_F_c
 804                     (t_nblist * gmx_restrict                nlist,
 805                      rvec * gmx_restrict                    xx,
 806                      rvec * gmx_restrict                    ff,
 807                      t_forcerec * gmx_restrict              fr,
 808                      t_mdatoms * gmx_restrict               mdatoms,
 809                      nb_kernel_data_t * gmx_restrict        kernel_data,
 810                      t_nrnb * gmx_restrict                  nrnb)
 811 {
 812     int              i_shift_offset,i_coord_offset,j_coord_offset;
 813     int              j_index_start,j_index_end;
 814     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 815     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 816     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 817     real             *shiftvec,*fshift,*x,*f;
 818     int              vdwioffset0;
 819     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 820     int              vdwioffset1;
 821     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 822     int              vdwioffset2;
 823     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 824     int              vdwjidx0;
 825     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 826     int              vdwjidx1;
 827     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 828     int              vdwjidx2;
 829     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 830     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 831     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 832     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 833     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 834     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 835     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 836     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 837     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 838     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 839     real             velec,felec,velecsum,facel,crf,krf,krf2;
 840     real             *charge;
 841     int              nvdwtype;
 842     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 843     int              *vdwtype;
 844     real             *vdwparam;
 845     int              ewitab;
 846     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 847     real             *ewtab;
 848     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 849
 850     x                = xx[0];
 851     f                = ff[0];
 852
 853     nri              = nlist->nri;
 854     iinr             = nlist->iinr;
 855     jindex           = nlist->jindex;
 856     jjnr             = nlist->jjnr;
 857     shiftidx         = nlist->shift;
 858     gid              = nlist->gid;
 859     shiftvec         = fr->shift_vec[0];
 860     fshift           = fr->fshift[0];
 861     facel            = fr->epsfac;
 862     charge           = mdatoms->chargeA;
 863     nvdwtype         = fr->ntype;
 864     vdwparam         = fr->nbfp;
 865     vdwtype          = mdatoms->typeA;
 866
 867     sh_ewald         = fr->ic->sh_ewald;
 868     ewtab            = fr->ic->tabq_coul_FDV0;
 869     ewtabscale       = fr->ic->tabq_scale;
 870     ewtabhalfspace   = 0.5/ewtabscale;
 871
 872     /* Setup water-specific parameters */
 873     inr              = nlist->iinr[0];
 874     iq0              = facel*charge[inr+0];
 875     iq1              = facel*charge[inr+1];
 876     iq2              = facel*charge[inr+2];
 877     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 878
 879     jq0              = charge[inr+0];
 880     jq1              = charge[inr+1];
 881     jq2              = charge[inr+2];
 882     vdwjidx0         = 3*vdwtype[inr+0];
 883     qq00             = iq0*jq0;
 884     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 885     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 886     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 887     qq01             = iq0*jq1;
 888     qq02             = iq0*jq2;
 889     qq10             = iq1*jq0;
 890     qq11             = iq1*jq1;
 891     qq12             = iq1*jq2;
 892     qq20             = iq2*jq0;
 893     qq21             = iq2*jq1;
 894     qq22             = iq2*jq2;
 895
 896     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 897     rcutoff          = fr->rcoulomb;
 898     rcutoff2         = rcutoff*rcutoff;
 899
 900     rswitch          = fr->rcoulomb_switch;
 901     /* Setup switch parameters */
 902     d                = rcutoff-rswitch;
 903     swV3             = -10.0/(d*d*d);
 904     swV4             =  15.0/(d*d*d*d);
 905     swV5             =  -6.0/(d*d*d*d*d);
 906     swF2             = -30.0/(d*d*d);
 907     swF3             =  60.0/(d*d*d*d);
 908     swF4             = -30.0/(d*d*d*d*d);
 909
 910     outeriter        = 0;
 911     inneriter        = 0;
 912
 913     /* Start outer loop over neighborlists */
 914     for(iidx=0; iidx<nri; iidx++)
 915     {
 916         /* Load shift vector for this list */
 917         i_shift_offset   = DIM*shiftidx[iidx];
 918         shX              = shiftvec[i_shift_offset+XX];
 919         shY              = shiftvec[i_shift_offset+YY];
 920         shZ              = shiftvec[i_shift_offset+ZZ];
 921
 922         /* Load limits for loop over neighbors */
 923         j_index_start    = jindex[iidx];
 924         j_index_end      = jindex[iidx+1];
 925
 926         /* Get outer coordinate index */
 927         inr              = iinr[iidx];
 928         i_coord_offset   = DIM*inr;
 929
 930         /* Load i particle coords and add shift vector */
 931         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 932         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 933         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 934         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 935         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 936         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 937         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 938         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 939         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 940
 941         fix0             = 0.0;
 942         fiy0             = 0.0;
 943         fiz0             = 0.0;
 944         fix1             = 0.0;
 945         fiy1             = 0.0;
 946         fiz1             = 0.0;
 947         fix2             = 0.0;
 948         fiy2             = 0.0;
 949         fiz2             = 0.0;
 950
 951         /* Start inner kernel loop */
 952         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 953         {
 954             /* Get j neighbor index, and coordinate index */
 955             jnr              = jjnr[jidx];
 956             j_coord_offset   = DIM*jnr;
 957
 958             /* load j atom coordinates */
 959             jx0              = x[j_coord_offset+DIM*0+XX];
 960             jy0              = x[j_coord_offset+DIM*0+YY];
 961             jz0              = x[j_coord_offset+DIM*0+ZZ];
 962             jx1              = x[j_coord_offset+DIM*1+XX];
 963             jy1              = x[j_coord_offset+DIM*1+YY];
 964             jz1              = x[j_coord_offset+DIM*1+ZZ];
 965             jx2              = x[j_coord_offset+DIM*2+XX];
 966             jy2              = x[j_coord_offset+DIM*2+YY];
 967             jz2              = x[j_coord_offset+DIM*2+ZZ];
 968
 969             /* Calculate displacement vector */
 970             dx00             = ix0 - jx0;
 971             dy00             = iy0 - jy0;
 972             dz00             = iz0 - jz0;
 973             dx01             = ix0 - jx1;
 974             dy01             = iy0 - jy1;
 975             dz01             = iz0 - jz1;
 976             dx02             = ix0 - jx2;
 977             dy02             = iy0 - jy2;
 978             dz02             = iz0 - jz2;
 979             dx10             = ix1 - jx0;
 980             dy10             = iy1 - jy0;
 981             dz10             = iz1 - jz0;
 982             dx11             = ix1 - jx1;
 983             dy11             = iy1 - jy1;
 984             dz11             = iz1 - jz1;
 985             dx12             = ix1 - jx2;
 986             dy12             = iy1 - jy2;
 987             dz12             = iz1 - jz2;
 988             dx20             = ix2 - jx0;
 989             dy20             = iy2 - jy0;
 990             dz20             = iz2 - jz0;
 991             dx21             = ix2 - jx1;
 992             dy21             = iy2 - jy1;
 993             dz21             = iz2 - jz1;
 994             dx22             = ix2 - jx2;
 995             dy22             = iy2 - jy2;
 996             dz22             = iz2 - jz2;
 997
 998             /* Calculate squared distance and things based on it */
 999             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
1000             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
1001             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
1002             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
1003             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
1004             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
1005             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
1006             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
1007             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
1008
1009             rinv00           = gmx_invsqrt(rsq00);
1010             rinv01           = gmx_invsqrt(rsq01);
1011             rinv02           = gmx_invsqrt(rsq02);
1012             rinv10           = gmx_invsqrt(rsq10);
1013             rinv11           = gmx_invsqrt(rsq11);
1014             rinv12           = gmx_invsqrt(rsq12);
1015             rinv20           = gmx_invsqrt(rsq20);
1016             rinv21           = gmx_invsqrt(rsq21);
1017             rinv22           = gmx_invsqrt(rsq22);
1018
1019             rinvsq00         = rinv00*rinv00;
1020             rinvsq01         = rinv01*rinv01;
1021             rinvsq02         = rinv02*rinv02;
1022             rinvsq10         = rinv10*rinv10;
1023             rinvsq11         = rinv11*rinv11;
1024             rinvsq12         = rinv12*rinv12;
1025             rinvsq20         = rinv20*rinv20;
1026             rinvsq21         = rinv21*rinv21;
1027             rinvsq22         = rinv22*rinv22;
1028
1029             /**************************
1030              * CALCULATE INTERACTIONS *
1031              **************************/
1032
1033             if (rsq00<rcutoff2)
1034             {
1035
1036             r00              = rsq00*rinv00;
1037
1038             /* EWALD ELECTROSTATICS */
1039
1040             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1041             ewrt             = r00*ewtabscale;
1042             ewitab           = ewrt;
1043             eweps            = ewrt-ewitab;
1044             ewitab           = 4*ewitab;
1045             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1046             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1047             felec            = qq00*rinv00*(rinvsq00-felec);
1048
1049             /* BUCKINGHAM DISPERSION/REPULSION */
1050             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
1051             vvdw6            = c6_00*rinvsix;
1052             br               = cexp2_00*r00;
1053             vvdwexp          = cexp1_00*exp(-br);
1054             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
1055             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
1056
1057             d                = r00-rswitch;
1058             d                = (d>0.0) ? d : 0.0;
1059             d2               = d*d;
1060             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1061
1062             dsw              = d2*(swF2+d*(swF3+d*swF4));
1063
1064             /* Evaluate switch function */
1065             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1066             felec            = felec*sw - rinv00*velec*dsw;
1067             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
1068
1069             fscal            = felec+fvdw;
1070
1071             /* Calculate temporary vectorial force */
1072             tx               = fscal*dx00;
1073             ty               = fscal*dy00;
1074             tz               = fscal*dz00;
1075
1076             /* Update vectorial force */
1077             fix0            += tx;
1078             fiy0            += ty;
1079             fiz0            += tz;
1080             f[j_coord_offset+DIM*0+XX] -= tx;
1081             f[j_coord_offset+DIM*0+YY] -= ty;
1082             f[j_coord_offset+DIM*0+ZZ] -= tz;
1083
1084             }
1085
1086             /**************************
1087              * CALCULATE INTERACTIONS *
1088              **************************/
1089
1090             if (rsq01<rcutoff2)
1091             {
1092
1093             r01              = rsq01*rinv01;
1094
1095             /* EWALD ELECTROSTATICS */
1096
1097             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1098             ewrt             = r01*ewtabscale;
1099             ewitab           = ewrt;
1100             eweps            = ewrt-ewitab;
1101             ewitab           = 4*ewitab;
1102             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1103             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1104             felec            = qq01*rinv01*(rinvsq01-felec);
1105
1106             d                = r01-rswitch;
1107             d                = (d>0.0) ? d : 0.0;
1108             d2               = d*d;
1109             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1110
1111             dsw              = d2*(swF2+d*(swF3+d*swF4));
1112
1113             /* Evaluate switch function */
1114             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1115             felec            = felec*sw - rinv01*velec*dsw;
1116
1117             fscal            = felec;
1118
1119             /* Calculate temporary vectorial force */
1120             tx               = fscal*dx01;
1121             ty               = fscal*dy01;
1122             tz               = fscal*dz01;
1123
1124             /* Update vectorial force */
1125             fix0            += tx;
1126             fiy0            += ty;
1127             fiz0            += tz;
1128             f[j_coord_offset+DIM*1+XX] -= tx;
1129             f[j_coord_offset+DIM*1+YY] -= ty;
1130             f[j_coord_offset+DIM*1+ZZ] -= tz;
1131
1132             }
1133
1134             /**************************
1135              * CALCULATE INTERACTIONS *
1136              **************************/
1137
1138             if (rsq02<rcutoff2)
1139             {
1140
1141             r02              = rsq02*rinv02;
1142
1143             /* EWALD ELECTROSTATICS */
1144
1145             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1146             ewrt             = r02*ewtabscale;
1147             ewitab           = ewrt;
1148             eweps            = ewrt-ewitab;
1149             ewitab           = 4*ewitab;
1150             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1151             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1152             felec            = qq02*rinv02*(rinvsq02-felec);
1153
1154             d                = r02-rswitch;
1155             d                = (d>0.0) ? d : 0.0;
1156             d2               = d*d;
1157             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1158
1159             dsw              = d2*(swF2+d*(swF3+d*swF4));
1160
1161             /* Evaluate switch function */
1162             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1163             felec            = felec*sw - rinv02*velec*dsw;
1164
1165             fscal            = felec;
1166
1167             /* Calculate temporary vectorial force */
1168             tx               = fscal*dx02;
1169             ty               = fscal*dy02;
1170             tz               = fscal*dz02;
1171
1172             /* Update vectorial force */
1173             fix0            += tx;
1174             fiy0            += ty;
1175             fiz0            += tz;
1176             f[j_coord_offset+DIM*2+XX] -= tx;
1177             f[j_coord_offset+DIM*2+YY] -= ty;
1178             f[j_coord_offset+DIM*2+ZZ] -= tz;
1179
1180             }
1181
1182             /**************************
1183              * CALCULATE INTERACTIONS *
1184              **************************/
1185
1186             if (rsq10<rcutoff2)
1187             {
1188
1189             r10              = rsq10*rinv10;
1190
1191             /* EWALD ELECTROSTATICS */
1192
1193             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1194             ewrt             = r10*ewtabscale;
1195             ewitab           = ewrt;
1196             eweps            = ewrt-ewitab;
1197             ewitab           = 4*ewitab;
1198             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1199             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1200             felec            = qq10*rinv10*(rinvsq10-felec);
1201
1202             d                = r10-rswitch;
1203             d                = (d>0.0) ? d : 0.0;
1204             d2               = d*d;
1205             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1206
1207             dsw              = d2*(swF2+d*(swF3+d*swF4));
1208
1209             /* Evaluate switch function */
1210             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1211             felec            = felec*sw - rinv10*velec*dsw;
1212
1213             fscal            = felec;
1214
1215             /* Calculate temporary vectorial force */
1216             tx               = fscal*dx10;
1217             ty               = fscal*dy10;
1218             tz               = fscal*dz10;
1219
1220             /* Update vectorial force */
1221             fix1            += tx;
1222             fiy1            += ty;
1223             fiz1            += tz;
1224             f[j_coord_offset+DIM*0+XX] -= tx;
1225             f[j_coord_offset+DIM*0+YY] -= ty;
1226             f[j_coord_offset+DIM*0+ZZ] -= tz;
1227
1228             }
1229
1230             /**************************
1231              * CALCULATE INTERACTIONS *
1232              **************************/
1233
1234             if (rsq11<rcutoff2)
1235             {
1236
1237             r11              = rsq11*rinv11;
1238
1239             /* EWALD ELECTROSTATICS */
1240
1241             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1242             ewrt             = r11*ewtabscale;
1243             ewitab           = ewrt;
1244             eweps            = ewrt-ewitab;
1245             ewitab           = 4*ewitab;
1246             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1247             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1248             felec            = qq11*rinv11*(rinvsq11-felec);
1249
1250             d                = r11-rswitch;
1251             d                = (d>0.0) ? d : 0.0;
1252             d2               = d*d;
1253             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1254
1255             dsw              = d2*(swF2+d*(swF3+d*swF4));
1256
1257             /* Evaluate switch function */
1258             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1259             felec            = felec*sw - rinv11*velec*dsw;
1260
1261             fscal            = felec;
1262
1263             /* Calculate temporary vectorial force */
1264             tx               = fscal*dx11;
1265             ty               = fscal*dy11;
1266             tz               = fscal*dz11;
1267
1268             /* Update vectorial force */
1269             fix1            += tx;
1270             fiy1            += ty;
1271             fiz1            += tz;
1272             f[j_coord_offset+DIM*1+XX] -= tx;
1273             f[j_coord_offset+DIM*1+YY] -= ty;
1274             f[j_coord_offset+DIM*1+ZZ] -= tz;
1275
1276             }
1277
1278             /**************************
1279              * CALCULATE INTERACTIONS *
1280              **************************/
1281
1282             if (rsq12<rcutoff2)
1283             {
1284
1285             r12              = rsq12*rinv12;
1286
1287             /* EWALD ELECTROSTATICS */
1288
1289             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1290             ewrt             = r12*ewtabscale;
1291             ewitab           = ewrt;
1292             eweps            = ewrt-ewitab;
1293             ewitab           = 4*ewitab;
1294             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1295             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1296             felec            = qq12*rinv12*(rinvsq12-felec);
1297
1298             d                = r12-rswitch;
1299             d                = (d>0.0) ? d : 0.0;
1300             d2               = d*d;
1301             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1302
1303             dsw              = d2*(swF2+d*(swF3+d*swF4));
1304
1305             /* Evaluate switch function */
1306             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1307             felec            = felec*sw - rinv12*velec*dsw;
1308
1309             fscal            = felec;
1310
1311             /* Calculate temporary vectorial force */
1312             tx               = fscal*dx12;
1313             ty               = fscal*dy12;
1314             tz               = fscal*dz12;
1315
1316             /* Update vectorial force */
1317             fix1            += tx;
1318             fiy1            += ty;
1319             fiz1            += tz;
1320             f[j_coord_offset+DIM*2+XX] -= tx;
1321             f[j_coord_offset+DIM*2+YY] -= ty;
1322             f[j_coord_offset+DIM*2+ZZ] -= tz;
1323
1324             }
1325
1326             /**************************
1327              * CALCULATE INTERACTIONS *
1328              **************************/
1329
1330             if (rsq20<rcutoff2)
1331             {
1332
1333             r20              = rsq20*rinv20;
1334
1335             /* EWALD ELECTROSTATICS */
1336
1337             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1338             ewrt             = r20*ewtabscale;
1339             ewitab           = ewrt;
1340             eweps            = ewrt-ewitab;
1341             ewitab           = 4*ewitab;
1342             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1343             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1344             felec            = qq20*rinv20*(rinvsq20-felec);
1345
1346             d                = r20-rswitch;
1347             d                = (d>0.0) ? d : 0.0;
1348             d2               = d*d;
1349             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1350
1351             dsw              = d2*(swF2+d*(swF3+d*swF4));
1352
1353             /* Evaluate switch function */
1354             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1355             felec            = felec*sw - rinv20*velec*dsw;
1356
1357             fscal            = felec;
1358
1359             /* Calculate temporary vectorial force */
1360             tx               = fscal*dx20;
1361             ty               = fscal*dy20;
1362             tz               = fscal*dz20;
1363
1364             /* Update vectorial force */
1365             fix2            += tx;
1366             fiy2            += ty;
1367             fiz2            += tz;
1368             f[j_coord_offset+DIM*0+XX] -= tx;
1369             f[j_coord_offset+DIM*0+YY] -= ty;
1370             f[j_coord_offset+DIM*0+ZZ] -= tz;
1371
1372             }
1373
1374             /**************************
1375              * CALCULATE INTERACTIONS *
1376              **************************/
1377
1378             if (rsq21<rcutoff2)
1379             {
1380
1381             r21              = rsq21*rinv21;
1382
1383             /* EWALD ELECTROSTATICS */
1384
1385             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1386             ewrt             = r21*ewtabscale;
1387             ewitab           = ewrt;
1388             eweps            = ewrt-ewitab;
1389             ewitab           = 4*ewitab;
1390             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1391             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1392             felec            = qq21*rinv21*(rinvsq21-felec);
1393
1394             d                = r21-rswitch;
1395             d                = (d>0.0) ? d : 0.0;
1396             d2               = d*d;
1397             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1398
1399             dsw              = d2*(swF2+d*(swF3+d*swF4));
1400
1401             /* Evaluate switch function */
1402             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1403             felec            = felec*sw - rinv21*velec*dsw;
1404
1405             fscal            = felec;
1406
1407             /* Calculate temporary vectorial force */
1408             tx               = fscal*dx21;
1409             ty               = fscal*dy21;
1410             tz               = fscal*dz21;
1411
1412             /* Update vectorial force */
1413             fix2            += tx;
1414             fiy2            += ty;
1415             fiz2            += tz;
1416             f[j_coord_offset+DIM*1+XX] -= tx;
1417             f[j_coord_offset+DIM*1+YY] -= ty;
1418             f[j_coord_offset+DIM*1+ZZ] -= tz;
1419
1420             }
1421
1422             /**************************
1423              * CALCULATE INTERACTIONS *
1424              **************************/
1425
1426             if (rsq22<rcutoff2)
1427             {
1428
1429             r22              = rsq22*rinv22;
1430
1431             /* EWALD ELECTROSTATICS */
1432
1433             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1434             ewrt             = r22*ewtabscale;
1435             ewitab           = ewrt;
1436             eweps            = ewrt-ewitab;
1437             ewitab           = 4*ewitab;
1438             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1439             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1440             felec            = qq22*rinv22*(rinvsq22-felec);
1441
1442             d                = r22-rswitch;
1443             d                = (d>0.0) ? d : 0.0;
1444             d2               = d*d;
1445             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1446
1447             dsw              = d2*(swF2+d*(swF3+d*swF4));
1448
1449             /* Evaluate switch function */
1450             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1451             felec            = felec*sw - rinv22*velec*dsw;
1452
1453             fscal            = felec;
1454
1455             /* Calculate temporary vectorial force */
1456             tx               = fscal*dx22;
1457             ty               = fscal*dy22;
1458             tz               = fscal*dz22;
1459
1460             /* Update vectorial force */
1461             fix2            += tx;
1462             fiy2            += ty;
1463             fiz2            += tz;
1464             f[j_coord_offset+DIM*2+XX] -= tx;
1465             f[j_coord_offset+DIM*2+YY] -= ty;
1466             f[j_coord_offset+DIM*2+ZZ] -= tz;
1467
1468             }
1469
1470             /* Inner loop uses 544 flops */
1471         }
1472         /* End of innermost loop */
1473
1474         tx = ty = tz = 0;
1475         f[i_coord_offset+DIM*0+XX] += fix0;
1476         f[i_coord_offset+DIM*0+YY] += fiy0;
1477         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1478         tx                         += fix0;
1479         ty                         += fiy0;
1480         tz                         += fiz0;
1481         f[i_coord_offset+DIM*1+XX] += fix1;
1482         f[i_coord_offset+DIM*1+YY] += fiy1;
1483         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1484         tx                         += fix1;
1485         ty                         += fiy1;
1486         tz                         += fiz1;
1487         f[i_coord_offset+DIM*2+XX] += fix2;
1488         f[i_coord_offset+DIM*2+YY] += fiy2;
1489         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1490         tx                         += fix2;
1491         ty                         += fiy2;
1492         tz                         += fiz2;
1493         fshift[i_shift_offset+XX]  += tx;
1494         fshift[i_shift_offset+YY]  += ty;
1495         fshift[i_shift_offset+ZZ]  += tz;
1496
1497         /* Increment number of inner iterations */
1498         inneriter                  += j_index_end - j_index_start;
1499
1500         /* Outer loop uses 30 flops */
1501     }
1502
1503     /* Increment number of outer iterations */
1504     outeriter        += nri;
1505
1506     /* Update outer/inner flops */
1507
1508     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*544);
1509 }