src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSw_VdwLJSw_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      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     jq0              = charge[inr+0];
 134     jq1              = charge[inr+1];
 135     jq2              = charge[inr+2];
 136     vdwjidx0         = 2*vdwtype[inr+0];
 137     qq00             = iq0*jq0;
 138     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 139     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 140     qq01             = iq0*jq1;
 141     qq02             = iq0*jq2;
 142     qq10             = iq1*jq0;
 143     qq11             = iq1*jq1;
 144     qq12             = iq1*jq2;
 145     qq20             = iq2*jq0;
 146     qq21             = iq2*jq1;
 147     qq22             = iq2*jq2;
 148
 149     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 150     rcutoff          = fr->rcoulomb;
 151     rcutoff2         = rcutoff*rcutoff;
 152
 153     rswitch          = fr->rcoulomb_switch;
 154     /* Setup switch parameters */
 155     d                = rcutoff-rswitch;
 156     swV3             = -10.0/(d*d*d);
 157     swV4             =  15.0/(d*d*d*d);
 158     swV5             =  -6.0/(d*d*d*d*d);
 159     swF2             = -30.0/(d*d*d);
 160     swF3             =  60.0/(d*d*d*d);
 161     swF4             = -30.0/(d*d*d*d*d);
 162
 163     outeriter        = 0;
 164     inneriter        = 0;
 165
 166     /* Start outer loop over neighborlists */
 167     for(iidx=0; iidx<nri; iidx++)
 168     {
 169         /* Load shift vector for this list */
 170         i_shift_offset   = DIM*shiftidx[iidx];
 171         shX              = shiftvec[i_shift_offset+XX];
 172         shY              = shiftvec[i_shift_offset+YY];
 173         shZ              = shiftvec[i_shift_offset+ZZ];
 174
 175         /* Load limits for loop over neighbors */
 176         j_index_start    = jindex[iidx];
 177         j_index_end      = jindex[iidx+1];
 178
 179         /* Get outer coordinate index */
 180         inr              = iinr[iidx];
 181         i_coord_offset   = DIM*inr;
 182
 183         /* Load i particle coords and add shift vector */
 184         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 185         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 186         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 187         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 188         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 189         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 190         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 191         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 192         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 193
 194         fix0             = 0.0;
 195         fiy0             = 0.0;
 196         fiz0             = 0.0;
 197         fix1             = 0.0;
 198         fiy1             = 0.0;
 199         fiz1             = 0.0;
 200         fix2             = 0.0;
 201         fiy2             = 0.0;
 202         fiz2             = 0.0;
 203
 204         /* Reset potential sums */
 205         velecsum         = 0.0;
 206         vvdwsum          = 0.0;
 207
 208         /* Start inner kernel loop */
 209         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 210         {
 211             /* Get j neighbor index, and coordinate index */
 212             jnr              = jjnr[jidx];
 213             j_coord_offset   = DIM*jnr;
 214
 215             /* load j atom coordinates */
 216             jx0              = x[j_coord_offset+DIM*0+XX];
 217             jy0              = x[j_coord_offset+DIM*0+YY];
 218             jz0              = x[j_coord_offset+DIM*0+ZZ];
 219             jx1              = x[j_coord_offset+DIM*1+XX];
 220             jy1              = x[j_coord_offset+DIM*1+YY];
 221             jz1              = x[j_coord_offset+DIM*1+ZZ];
 222             jx2              = x[j_coord_offset+DIM*2+XX];
 223             jy2              = x[j_coord_offset+DIM*2+YY];
 224             jz2              = x[j_coord_offset+DIM*2+ZZ];
 225
 226             /* Calculate displacement vector */
 227             dx00             = ix0 - jx0;
 228             dy00             = iy0 - jy0;
 229             dz00             = iz0 - jz0;
 230             dx01             = ix0 - jx1;
 231             dy01             = iy0 - jy1;
 232             dz01             = iz0 - jz1;
 233             dx02             = ix0 - jx2;
 234             dy02             = iy0 - jy2;
 235             dz02             = iz0 - jz2;
 236             dx10             = ix1 - jx0;
 237             dy10             = iy1 - jy0;
 238             dz10             = iz1 - jz0;
 239             dx11             = ix1 - jx1;
 240             dy11             = iy1 - jy1;
 241             dz11             = iz1 - jz1;
 242             dx12             = ix1 - jx2;
 243             dy12             = iy1 - jy2;
 244             dz12             = iz1 - jz2;
 245             dx20             = ix2 - jx0;
 246             dy20             = iy2 - jy0;
 247             dz20             = iz2 - jz0;
 248             dx21             = ix2 - jx1;
 249             dy21             = iy2 - jy1;
 250             dz21             = iz2 - jz1;
 251             dx22             = ix2 - jx2;
 252             dy22             = iy2 - jy2;
 253             dz22             = iz2 - jz2;
 254
 255             /* Calculate squared distance and things based on it */
 256             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 257             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 258             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 259             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 260             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 261             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 262             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 263             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 264             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 265
 266             rinv00           = gmx_invsqrt(rsq00);
 267             rinv01           = gmx_invsqrt(rsq01);
 268             rinv02           = gmx_invsqrt(rsq02);
 269             rinv10           = gmx_invsqrt(rsq10);
 270             rinv11           = gmx_invsqrt(rsq11);
 271             rinv12           = gmx_invsqrt(rsq12);
 272             rinv20           = gmx_invsqrt(rsq20);
 273             rinv21           = gmx_invsqrt(rsq21);
 274             rinv22           = gmx_invsqrt(rsq22);
 275
 276             rinvsq00         = rinv00*rinv00;
 277             rinvsq01         = rinv01*rinv01;
 278             rinvsq02         = rinv02*rinv02;
 279             rinvsq10         = rinv10*rinv10;
 280             rinvsq11         = rinv11*rinv11;
 281             rinvsq12         = rinv12*rinv12;
 282             rinvsq20         = rinv20*rinv20;
 283             rinvsq21         = rinv21*rinv21;
 284             rinvsq22         = rinv22*rinv22;
 285
 286             /**************************
 287              * CALCULATE INTERACTIONS *
 288              **************************/
 289
 290             if (rsq00<rcutoff2)
 291             {
 292
 293             r00              = rsq00*rinv00;
 294
 295             /* EWALD ELECTROSTATICS */
 296
 297             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 298             ewrt             = r00*ewtabscale;
 299             ewitab           = ewrt;
 300             eweps            = ewrt-ewitab;
 301             ewitab           = 4*ewitab;
 302             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 303             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 304             felec            = qq00*rinv00*(rinvsq00-felec);
 305
 306             /* LENNARD-JONES DISPERSION/REPULSION */
 307
 308             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 309             vvdw6            = c6_00*rinvsix;
 310             vvdw12           = c12_00*rinvsix*rinvsix;
 311             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 312             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 313
 314             d                = r00-rswitch;
 315             d                = (d>0.0) ? d : 0.0;
 316             d2               = d*d;
 317             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 318
 319             dsw              = d2*(swF2+d*(swF3+d*swF4));
 320
 321             /* Evaluate switch function */
 322             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 323             felec            = felec*sw - rinv00*velec*dsw;
 324             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 325             velec           *= sw;
 326             vvdw            *= sw;
 327
 328             /* Update potential sums from outer loop */
 329             velecsum        += velec;
 330             vvdwsum         += vvdw;
 331
 332             fscal            = felec+fvdw;
 333
 334             /* Calculate temporary vectorial force */
 335             tx               = fscal*dx00;
 336             ty               = fscal*dy00;
 337             tz               = fscal*dz00;
 338
 339             /* Update vectorial force */
 340             fix0            += tx;
 341             fiy0            += ty;
 342             fiz0            += tz;
 343             f[j_coord_offset+DIM*0+XX] -= tx;
 344             f[j_coord_offset+DIM*0+YY] -= ty;
 345             f[j_coord_offset+DIM*0+ZZ] -= tz;
 346
 347             }
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             if (rsq01<rcutoff2)
 354             {
 355
 356             r01              = rsq01*rinv01;
 357
 358             /* EWALD ELECTROSTATICS */
 359
 360             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 361             ewrt             = r01*ewtabscale;
 362             ewitab           = ewrt;
 363             eweps            = ewrt-ewitab;
 364             ewitab           = 4*ewitab;
 365             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 366             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 367             felec            = qq01*rinv01*(rinvsq01-felec);
 368
 369             d                = r01-rswitch;
 370             d                = (d>0.0) ? d : 0.0;
 371             d2               = d*d;
 372             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 373
 374             dsw              = d2*(swF2+d*(swF3+d*swF4));
 375
 376             /* Evaluate switch function */
 377             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 378             felec            = felec*sw - rinv01*velec*dsw;
 379             velec           *= sw;
 380
 381             /* Update potential sums from outer loop */
 382             velecsum        += velec;
 383
 384             fscal            = felec;
 385
 386             /* Calculate temporary vectorial force */
 387             tx               = fscal*dx01;
 388             ty               = fscal*dy01;
 389             tz               = fscal*dz01;
 390
 391             /* Update vectorial force */
 392             fix0            += tx;
 393             fiy0            += ty;
 394             fiz0            += tz;
 395             f[j_coord_offset+DIM*1+XX] -= tx;
 396             f[j_coord_offset+DIM*1+YY] -= ty;
 397             f[j_coord_offset+DIM*1+ZZ] -= tz;
 398
 399             }
 400
 401             /**************************
 402              * CALCULATE INTERACTIONS *
 403              **************************/
 404
 405             if (rsq02<rcutoff2)
 406             {
 407
 408             r02              = rsq02*rinv02;
 409
 410             /* EWALD ELECTROSTATICS */
 411
 412             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 413             ewrt             = r02*ewtabscale;
 414             ewitab           = ewrt;
 415             eweps            = ewrt-ewitab;
 416             ewitab           = 4*ewitab;
 417             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 418             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 419             felec            = qq02*rinv02*(rinvsq02-felec);
 420
 421             d                = r02-rswitch;
 422             d                = (d>0.0) ? d : 0.0;
 423             d2               = d*d;
 424             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 425
 426             dsw              = d2*(swF2+d*(swF3+d*swF4));
 427
 428             /* Evaluate switch function */
 429             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 430             felec            = felec*sw - rinv02*velec*dsw;
 431             velec           *= sw;
 432
 433             /* Update potential sums from outer loop */
 434             velecsum        += velec;
 435
 436             fscal            = felec;
 437
 438             /* Calculate temporary vectorial force */
 439             tx               = fscal*dx02;
 440             ty               = fscal*dy02;
 441             tz               = fscal*dz02;
 442
 443             /* Update vectorial force */
 444             fix0            += tx;
 445             fiy0            += ty;
 446             fiz0            += tz;
 447             f[j_coord_offset+DIM*2+XX] -= tx;
 448             f[j_coord_offset+DIM*2+YY] -= ty;
 449             f[j_coord_offset+DIM*2+ZZ] -= tz;
 450
 451             }
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             if (rsq10<rcutoff2)
 458             {
 459
 460             r10              = rsq10*rinv10;
 461
 462             /* EWALD ELECTROSTATICS */
 463
 464             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 465             ewrt             = r10*ewtabscale;
 466             ewitab           = ewrt;
 467             eweps            = ewrt-ewitab;
 468             ewitab           = 4*ewitab;
 469             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 470             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 471             felec            = qq10*rinv10*(rinvsq10-felec);
 472
 473             d                = r10-rswitch;
 474             d                = (d>0.0) ? d : 0.0;
 475             d2               = d*d;
 476             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 477
 478             dsw              = d2*(swF2+d*(swF3+d*swF4));
 479
 480             /* Evaluate switch function */
 481             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 482             felec            = felec*sw - rinv10*velec*dsw;
 483             velec           *= sw;
 484
 485             /* Update potential sums from outer loop */
 486             velecsum        += velec;
 487
 488             fscal            = felec;
 489
 490             /* Calculate temporary vectorial force */
 491             tx               = fscal*dx10;
 492             ty               = fscal*dy10;
 493             tz               = fscal*dz10;
 494
 495             /* Update vectorial force */
 496             fix1            += tx;
 497             fiy1            += ty;
 498             fiz1            += tz;
 499             f[j_coord_offset+DIM*0+XX] -= tx;
 500             f[j_coord_offset+DIM*0+YY] -= ty;
 501             f[j_coord_offset+DIM*0+ZZ] -= tz;
 502
 503             }
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             if (rsq11<rcutoff2)
 510             {
 511
 512             r11              = rsq11*rinv11;
 513
 514             /* EWALD ELECTROSTATICS */
 515
 516             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 517             ewrt             = r11*ewtabscale;
 518             ewitab           = ewrt;
 519             eweps            = ewrt-ewitab;
 520             ewitab           = 4*ewitab;
 521             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 522             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 523             felec            = qq11*rinv11*(rinvsq11-felec);
 524
 525             d                = r11-rswitch;
 526             d                = (d>0.0) ? d : 0.0;
 527             d2               = d*d;
 528             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 529
 530             dsw              = d2*(swF2+d*(swF3+d*swF4));
 531
 532             /* Evaluate switch function */
 533             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 534             felec            = felec*sw - rinv11*velec*dsw;
 535             velec           *= sw;
 536
 537             /* Update potential sums from outer loop */
 538             velecsum        += velec;
 539
 540             fscal            = felec;
 541
 542             /* Calculate temporary vectorial force */
 543             tx               = fscal*dx11;
 544             ty               = fscal*dy11;
 545             tz               = fscal*dz11;
 546
 547             /* Update vectorial force */
 548             fix1            += tx;
 549             fiy1            += ty;
 550             fiz1            += tz;
 551             f[j_coord_offset+DIM*1+XX] -= tx;
 552             f[j_coord_offset+DIM*1+YY] -= ty;
 553             f[j_coord_offset+DIM*1+ZZ] -= tz;
 554
 555             }
 556
 557             /**************************
 558              * CALCULATE INTERACTIONS *
 559              **************************/
 560
 561             if (rsq12<rcutoff2)
 562             {
 563
 564             r12              = rsq12*rinv12;
 565
 566             /* EWALD ELECTROSTATICS */
 567
 568             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 569             ewrt             = r12*ewtabscale;
 570             ewitab           = ewrt;
 571             eweps            = ewrt-ewitab;
 572             ewitab           = 4*ewitab;
 573             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 574             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 575             felec            = qq12*rinv12*(rinvsq12-felec);
 576
 577             d                = r12-rswitch;
 578             d                = (d>0.0) ? d : 0.0;
 579             d2               = d*d;
 580             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 581
 582             dsw              = d2*(swF2+d*(swF3+d*swF4));
 583
 584             /* Evaluate switch function */
 585             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 586             felec            = felec*sw - rinv12*velec*dsw;
 587             velec           *= sw;
 588
 589             /* Update potential sums from outer loop */
 590             velecsum        += velec;
 591
 592             fscal            = felec;
 593
 594             /* Calculate temporary vectorial force */
 595             tx               = fscal*dx12;
 596             ty               = fscal*dy12;
 597             tz               = fscal*dz12;
 598
 599             /* Update vectorial force */
 600             fix1            += tx;
 601             fiy1            += ty;
 602             fiz1            += tz;
 603             f[j_coord_offset+DIM*2+XX] -= tx;
 604             f[j_coord_offset+DIM*2+YY] -= ty;
 605             f[j_coord_offset+DIM*2+ZZ] -= tz;
 606
 607             }
 608
 609             /**************************
 610              * CALCULATE INTERACTIONS *
 611              **************************/
 612
 613             if (rsq20<rcutoff2)
 614             {
 615
 616             r20              = rsq20*rinv20;
 617
 618             /* EWALD ELECTROSTATICS */
 619
 620             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 621             ewrt             = r20*ewtabscale;
 622             ewitab           = ewrt;
 623             eweps            = ewrt-ewitab;
 624             ewitab           = 4*ewitab;
 625             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 626             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 627             felec            = qq20*rinv20*(rinvsq20-felec);
 628
 629             d                = r20-rswitch;
 630             d                = (d>0.0) ? d : 0.0;
 631             d2               = d*d;
 632             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 633
 634             dsw              = d2*(swF2+d*(swF3+d*swF4));
 635
 636             /* Evaluate switch function */
 637             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 638             felec            = felec*sw - rinv20*velec*dsw;
 639             velec           *= sw;
 640
 641             /* Update potential sums from outer loop */
 642             velecsum        += velec;
 643
 644             fscal            = felec;
 645
 646             /* Calculate temporary vectorial force */
 647             tx               = fscal*dx20;
 648             ty               = fscal*dy20;
 649             tz               = fscal*dz20;
 650
 651             /* Update vectorial force */
 652             fix2            += tx;
 653             fiy2            += ty;
 654             fiz2            += tz;
 655             f[j_coord_offset+DIM*0+XX] -= tx;
 656             f[j_coord_offset+DIM*0+YY] -= ty;
 657             f[j_coord_offset+DIM*0+ZZ] -= tz;
 658
 659             }
 660
 661             /**************************
 662              * CALCULATE INTERACTIONS *
 663              **************************/
 664
 665             if (rsq21<rcutoff2)
 666             {
 667
 668             r21              = rsq21*rinv21;
 669
 670             /* EWALD ELECTROSTATICS */
 671
 672             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 673             ewrt             = r21*ewtabscale;
 674             ewitab           = ewrt;
 675             eweps            = ewrt-ewitab;
 676             ewitab           = 4*ewitab;
 677             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 678             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 679             felec            = qq21*rinv21*(rinvsq21-felec);
 680
 681             d                = r21-rswitch;
 682             d                = (d>0.0) ? d : 0.0;
 683             d2               = d*d;
 684             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 685
 686             dsw              = d2*(swF2+d*(swF3+d*swF4));
 687
 688             /* Evaluate switch function */
 689             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 690             felec            = felec*sw - rinv21*velec*dsw;
 691             velec           *= sw;
 692
 693             /* Update potential sums from outer loop */
 694             velecsum        += velec;
 695
 696             fscal            = felec;
 697
 698             /* Calculate temporary vectorial force */
 699             tx               = fscal*dx21;
 700             ty               = fscal*dy21;
 701             tz               = fscal*dz21;
 702
 703             /* Update vectorial force */
 704             fix2            += tx;
 705             fiy2            += ty;
 706             fiz2            += tz;
 707             f[j_coord_offset+DIM*1+XX] -= tx;
 708             f[j_coord_offset+DIM*1+YY] -= ty;
 709             f[j_coord_offset+DIM*1+ZZ] -= tz;
 710
 711             }
 712
 713             /**************************
 714              * CALCULATE INTERACTIONS *
 715              **************************/
 716
 717             if (rsq22<rcutoff2)
 718             {
 719
 720             r22              = rsq22*rinv22;
 721
 722             /* EWALD ELECTROSTATICS */
 723
 724             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 725             ewrt             = r22*ewtabscale;
 726             ewitab           = ewrt;
 727             eweps            = ewrt-ewitab;
 728             ewitab           = 4*ewitab;
 729             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 730             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 731             felec            = qq22*rinv22*(rinvsq22-felec);
 732
 733             d                = r22-rswitch;
 734             d                = (d>0.0) ? d : 0.0;
 735             d2               = d*d;
 736             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 737
 738             dsw              = d2*(swF2+d*(swF3+d*swF4));
 739
 740             /* Evaluate switch function */
 741             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 742             felec            = felec*sw - rinv22*velec*dsw;
 743             velec           *= sw;
 744
 745             /* Update potential sums from outer loop */
 746             velecsum        += velec;
 747
 748             fscal            = felec;
 749
 750             /* Calculate temporary vectorial force */
 751             tx               = fscal*dx22;
 752             ty               = fscal*dy22;
 753             tz               = fscal*dz22;
 754
 755             /* Update vectorial force */
 756             fix2            += tx;
 757             fiy2            += ty;
 758             fiz2            += tz;
 759             f[j_coord_offset+DIM*2+XX] -= tx;
 760             f[j_coord_offset+DIM*2+YY] -= ty;
 761             f[j_coord_offset+DIM*2+ZZ] -= tz;
 762
 763             }
 764
 765             /* Inner loop uses 538 flops */
 766         }
 767         /* End of innermost loop */
 768
 769         tx = ty = tz = 0;
 770         f[i_coord_offset+DIM*0+XX] += fix0;
 771         f[i_coord_offset+DIM*0+YY] += fiy0;
 772         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 773         tx                         += fix0;
 774         ty                         += fiy0;
 775         tz                         += fiz0;
 776         f[i_coord_offset+DIM*1+XX] += fix1;
 777         f[i_coord_offset+DIM*1+YY] += fiy1;
 778         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 779         tx                         += fix1;
 780         ty                         += fiy1;
 781         tz                         += fiz1;
 782         f[i_coord_offset+DIM*2+XX] += fix2;
 783         f[i_coord_offset+DIM*2+YY] += fiy2;
 784         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 785         tx                         += fix2;
 786         ty                         += fiy2;
 787         tz                         += fiz2;
 788         fshift[i_shift_offset+XX]  += tx;
 789         fshift[i_shift_offset+YY]  += ty;
 790         fshift[i_shift_offset+ZZ]  += tz;
 791
 792         ggid                        = gid[iidx];
 793         /* Update potential energies */
 794         kernel_data->energygrp_elec[ggid] += velecsum;
 795         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 796
 797         /* Increment number of inner iterations */
 798         inneriter                  += j_index_end - j_index_start;
 799
 800         /* Outer loop uses 32 flops */
 801     }
 802
 803     /* Increment number of outer iterations */
 804     outeriter        += nri;
 805
 806     /* Update outer/inner flops */
 807
 808     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*538);
 809 }
 810 /*
 811  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_F_c
 812  * Electrostatics interaction: Ewald
 813  * VdW interaction:            LennardJones
 814  * Geometry:                   Water3-Water3
 815  * Calculate force/pot:        Force
 816  */
 817 void
 818 nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_F_c
 819                     (t_nblist                    * gmx_restrict       nlist,
 820                      rvec                        * gmx_restrict          xx,
 821                      rvec                        * gmx_restrict          ff,
 822                      t_forcerec                  * gmx_restrict          fr,
 823                      t_mdatoms                   * gmx_restrict     mdatoms,
 824                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 825                      t_nrnb                      * gmx_restrict        nrnb)
 826 {
 827     int              i_shift_offset,i_coord_offset,j_coord_offset;
 828     int              j_index_start,j_index_end;
 829     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 830     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 831     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 832     real             *shiftvec,*fshift,*x,*f;
 833     int              vdwioffset0;
 834     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 835     int              vdwioffset1;
 836     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 837     int              vdwioffset2;
 838     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 839     int              vdwjidx0;
 840     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 841     int              vdwjidx1;
 842     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 843     int              vdwjidx2;
 844     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 845     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 846     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 847     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 848     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 849     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 850     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 851     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 852     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 853     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 854     real             velec,felec,velecsum,facel,crf,krf,krf2;
 855     real             *charge;
 856     int              nvdwtype;
 857     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 858     int              *vdwtype;
 859     real             *vdwparam;
 860     int              ewitab;
 861     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 862     real             *ewtab;
 863     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 864
 865     x                = xx[0];
 866     f                = ff[0];
 867
 868     nri              = nlist->nri;
 869     iinr             = nlist->iinr;
 870     jindex           = nlist->jindex;
 871     jjnr             = nlist->jjnr;
 872     shiftidx         = nlist->shift;
 873     gid              = nlist->gid;
 874     shiftvec         = fr->shift_vec[0];
 875     fshift           = fr->fshift[0];
 876     facel            = fr->epsfac;
 877     charge           = mdatoms->chargeA;
 878     nvdwtype         = fr->ntype;
 879     vdwparam         = fr->nbfp;
 880     vdwtype          = mdatoms->typeA;
 881
 882     sh_ewald         = fr->ic->sh_ewald;
 883     ewtab            = fr->ic->tabq_coul_FDV0;
 884     ewtabscale       = fr->ic->tabq_scale;
 885     ewtabhalfspace   = 0.5/ewtabscale;
 886
 887     /* Setup water-specific parameters */
 888     inr              = nlist->iinr[0];
 889     iq0              = facel*charge[inr+0];
 890     iq1              = facel*charge[inr+1];
 891     iq2              = facel*charge[inr+2];
 892     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 893
 894     jq0              = charge[inr+0];
 895     jq1              = charge[inr+1];
 896     jq2              = charge[inr+2];
 897     vdwjidx0         = 2*vdwtype[inr+0];
 898     qq00             = iq0*jq0;
 899     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 900     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 901     qq01             = iq0*jq1;
 902     qq02             = iq0*jq2;
 903     qq10             = iq1*jq0;
 904     qq11             = iq1*jq1;
 905     qq12             = iq1*jq2;
 906     qq20             = iq2*jq0;
 907     qq21             = iq2*jq1;
 908     qq22             = iq2*jq2;
 909
 910     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 911     rcutoff          = fr->rcoulomb;
 912     rcutoff2         = rcutoff*rcutoff;
 913
 914     rswitch          = fr->rcoulomb_switch;
 915     /* Setup switch parameters */
 916     d                = rcutoff-rswitch;
 917     swV3             = -10.0/(d*d*d);
 918     swV4             =  15.0/(d*d*d*d);
 919     swV5             =  -6.0/(d*d*d*d*d);
 920     swF2             = -30.0/(d*d*d);
 921     swF3             =  60.0/(d*d*d*d);
 922     swF4             = -30.0/(d*d*d*d*d);
 923
 924     outeriter        = 0;
 925     inneriter        = 0;
 926
 927     /* Start outer loop over neighborlists */
 928     for(iidx=0; iidx<nri; iidx++)
 929     {
 930         /* Load shift vector for this list */
 931         i_shift_offset   = DIM*shiftidx[iidx];
 932         shX              = shiftvec[i_shift_offset+XX];
 933         shY              = shiftvec[i_shift_offset+YY];
 934         shZ              = shiftvec[i_shift_offset+ZZ];
 935
 936         /* Load limits for loop over neighbors */
 937         j_index_start    = jindex[iidx];
 938         j_index_end      = jindex[iidx+1];
 939
 940         /* Get outer coordinate index */
 941         inr              = iinr[iidx];
 942         i_coord_offset   = DIM*inr;
 943
 944         /* Load i particle coords and add shift vector */
 945         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 946         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 947         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 948         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 949         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 950         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 951         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 952         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 953         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 954
 955         fix0             = 0.0;
 956         fiy0             = 0.0;
 957         fiz0             = 0.0;
 958         fix1             = 0.0;
 959         fiy1             = 0.0;
 960         fiz1             = 0.0;
 961         fix2             = 0.0;
 962         fiy2             = 0.0;
 963         fiz2             = 0.0;
 964
 965         /* Start inner kernel loop */
 966         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 967         {
 968             /* Get j neighbor index, and coordinate index */
 969             jnr              = jjnr[jidx];
 970             j_coord_offset   = DIM*jnr;
 971
 972             /* load j atom coordinates */
 973             jx0              = x[j_coord_offset+DIM*0+XX];
 974             jy0              = x[j_coord_offset+DIM*0+YY];
 975             jz0              = x[j_coord_offset+DIM*0+ZZ];
 976             jx1              = x[j_coord_offset+DIM*1+XX];
 977             jy1              = x[j_coord_offset+DIM*1+YY];
 978             jz1              = x[j_coord_offset+DIM*1+ZZ];
 979             jx2              = x[j_coord_offset+DIM*2+XX];
 980             jy2              = x[j_coord_offset+DIM*2+YY];
 981             jz2              = x[j_coord_offset+DIM*2+ZZ];
 982
 983             /* Calculate displacement vector */
 984             dx00             = ix0 - jx0;
 985             dy00             = iy0 - jy0;
 986             dz00             = iz0 - jz0;
 987             dx01             = ix0 - jx1;
 988             dy01             = iy0 - jy1;
 989             dz01             = iz0 - jz1;
 990             dx02             = ix0 - jx2;
 991             dy02             = iy0 - jy2;
 992             dz02             = iz0 - jz2;
 993             dx10             = ix1 - jx0;
 994             dy10             = iy1 - jy0;
 995             dz10             = iz1 - jz0;
 996             dx11             = ix1 - jx1;
 997             dy11             = iy1 - jy1;
 998             dz11             = iz1 - jz1;
 999             dx12             = ix1 - jx2;
1000             dy12             = iy1 - jy2;
1001             dz12             = iz1 - jz2;
1002             dx20             = ix2 - jx0;
1003             dy20             = iy2 - jy0;
1004             dz20             = iz2 - jz0;
1005             dx21             = ix2 - jx1;
1006             dy21             = iy2 - jy1;
1007             dz21             = iz2 - jz1;
1008             dx22             = ix2 - jx2;
1009             dy22             = iy2 - jy2;
1010             dz22             = iz2 - jz2;
1011
1012             /* Calculate squared distance and things based on it */
1013             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
1014             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
1015             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
1016             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
1017             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
1018             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
1019             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
1020             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
1021             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
1022
1023             rinv00           = gmx_invsqrt(rsq00);
1024             rinv01           = gmx_invsqrt(rsq01);
1025             rinv02           = gmx_invsqrt(rsq02);
1026             rinv10           = gmx_invsqrt(rsq10);
1027             rinv11           = gmx_invsqrt(rsq11);
1028             rinv12           = gmx_invsqrt(rsq12);
1029             rinv20           = gmx_invsqrt(rsq20);
1030             rinv21           = gmx_invsqrt(rsq21);
1031             rinv22           = gmx_invsqrt(rsq22);
1032
1033             rinvsq00         = rinv00*rinv00;
1034             rinvsq01         = rinv01*rinv01;
1035             rinvsq02         = rinv02*rinv02;
1036             rinvsq10         = rinv10*rinv10;
1037             rinvsq11         = rinv11*rinv11;
1038             rinvsq12         = rinv12*rinv12;
1039             rinvsq20         = rinv20*rinv20;
1040             rinvsq21         = rinv21*rinv21;
1041             rinvsq22         = rinv22*rinv22;
1042
1043             /**************************
1044              * CALCULATE INTERACTIONS *
1045              **************************/
1046
1047             if (rsq00<rcutoff2)
1048             {
1049
1050             r00              = rsq00*rinv00;
1051
1052             /* EWALD ELECTROSTATICS */
1053
1054             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1055             ewrt             = r00*ewtabscale;
1056             ewitab           = ewrt;
1057             eweps            = ewrt-ewitab;
1058             ewitab           = 4*ewitab;
1059             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1060             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1061             felec            = qq00*rinv00*(rinvsq00-felec);
1062
1063             /* LENNARD-JONES DISPERSION/REPULSION */
1064
1065             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
1066             vvdw6            = c6_00*rinvsix;
1067             vvdw12           = c12_00*rinvsix*rinvsix;
1068             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
1069             fvdw             = (vvdw12-vvdw6)*rinvsq00;
1070
1071             d                = r00-rswitch;
1072             d                = (d>0.0) ? d : 0.0;
1073             d2               = d*d;
1074             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1075
1076             dsw              = d2*(swF2+d*(swF3+d*swF4));
1077
1078             /* Evaluate switch function */
1079             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1080             felec            = felec*sw - rinv00*velec*dsw;
1081             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
1082
1083             fscal            = felec+fvdw;
1084
1085             /* Calculate temporary vectorial force */
1086             tx               = fscal*dx00;
1087             ty               = fscal*dy00;
1088             tz               = fscal*dz00;
1089
1090             /* Update vectorial force */
1091             fix0            += tx;
1092             fiy0            += ty;
1093             fiz0            += tz;
1094             f[j_coord_offset+DIM*0+XX] -= tx;
1095             f[j_coord_offset+DIM*0+YY] -= ty;
1096             f[j_coord_offset+DIM*0+ZZ] -= tz;
1097
1098             }
1099
1100             /**************************
1101              * CALCULATE INTERACTIONS *
1102              **************************/
1103
1104             if (rsq01<rcutoff2)
1105             {
1106
1107             r01              = rsq01*rinv01;
1108
1109             /* EWALD ELECTROSTATICS */
1110
1111             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1112             ewrt             = r01*ewtabscale;
1113             ewitab           = ewrt;
1114             eweps            = ewrt-ewitab;
1115             ewitab           = 4*ewitab;
1116             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1117             velec            = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1118             felec            = qq01*rinv01*(rinvsq01-felec);
1119
1120             d                = r01-rswitch;
1121             d                = (d>0.0) ? d : 0.0;
1122             d2               = d*d;
1123             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1124
1125             dsw              = d2*(swF2+d*(swF3+d*swF4));
1126
1127             /* Evaluate switch function */
1128             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1129             felec            = felec*sw - rinv01*velec*dsw;
1130
1131             fscal            = felec;
1132
1133             /* Calculate temporary vectorial force */
1134             tx               = fscal*dx01;
1135             ty               = fscal*dy01;
1136             tz               = fscal*dz01;
1137
1138             /* Update vectorial force */
1139             fix0            += tx;
1140             fiy0            += ty;
1141             fiz0            += tz;
1142             f[j_coord_offset+DIM*1+XX] -= tx;
1143             f[j_coord_offset+DIM*1+YY] -= ty;
1144             f[j_coord_offset+DIM*1+ZZ] -= tz;
1145
1146             }
1147
1148             /**************************
1149              * CALCULATE INTERACTIONS *
1150              **************************/
1151
1152             if (rsq02<rcutoff2)
1153             {
1154
1155             r02              = rsq02*rinv02;
1156
1157             /* EWALD ELECTROSTATICS */
1158
1159             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1160             ewrt             = r02*ewtabscale;
1161             ewitab           = ewrt;
1162             eweps            = ewrt-ewitab;
1163             ewitab           = 4*ewitab;
1164             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1165             velec            = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1166             felec            = qq02*rinv02*(rinvsq02-felec);
1167
1168             d                = r02-rswitch;
1169             d                = (d>0.0) ? d : 0.0;
1170             d2               = d*d;
1171             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1172
1173             dsw              = d2*(swF2+d*(swF3+d*swF4));
1174
1175             /* Evaluate switch function */
1176             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1177             felec            = felec*sw - rinv02*velec*dsw;
1178
1179             fscal            = felec;
1180
1181             /* Calculate temporary vectorial force */
1182             tx               = fscal*dx02;
1183             ty               = fscal*dy02;
1184             tz               = fscal*dz02;
1185
1186             /* Update vectorial force */
1187             fix0            += tx;
1188             fiy0            += ty;
1189             fiz0            += tz;
1190             f[j_coord_offset+DIM*2+XX] -= tx;
1191             f[j_coord_offset+DIM*2+YY] -= ty;
1192             f[j_coord_offset+DIM*2+ZZ] -= tz;
1193
1194             }
1195
1196             /**************************
1197              * CALCULATE INTERACTIONS *
1198              **************************/
1199
1200             if (rsq10<rcutoff2)
1201             {
1202
1203             r10              = rsq10*rinv10;
1204
1205             /* EWALD ELECTROSTATICS */
1206
1207             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1208             ewrt             = r10*ewtabscale;
1209             ewitab           = ewrt;
1210             eweps            = ewrt-ewitab;
1211             ewitab           = 4*ewitab;
1212             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1213             velec            = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1214             felec            = qq10*rinv10*(rinvsq10-felec);
1215
1216             d                = r10-rswitch;
1217             d                = (d>0.0) ? d : 0.0;
1218             d2               = d*d;
1219             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1220
1221             dsw              = d2*(swF2+d*(swF3+d*swF4));
1222
1223             /* Evaluate switch function */
1224             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1225             felec            = felec*sw - rinv10*velec*dsw;
1226
1227             fscal            = felec;
1228
1229             /* Calculate temporary vectorial force */
1230             tx               = fscal*dx10;
1231             ty               = fscal*dy10;
1232             tz               = fscal*dz10;
1233
1234             /* Update vectorial force */
1235             fix1            += tx;
1236             fiy1            += ty;
1237             fiz1            += tz;
1238             f[j_coord_offset+DIM*0+XX] -= tx;
1239             f[j_coord_offset+DIM*0+YY] -= ty;
1240             f[j_coord_offset+DIM*0+ZZ] -= tz;
1241
1242             }
1243
1244             /**************************
1245              * CALCULATE INTERACTIONS *
1246              **************************/
1247
1248             if (rsq11<rcutoff2)
1249             {
1250
1251             r11              = rsq11*rinv11;
1252
1253             /* EWALD ELECTROSTATICS */
1254
1255             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1256             ewrt             = r11*ewtabscale;
1257             ewitab           = ewrt;
1258             eweps            = ewrt-ewitab;
1259             ewitab           = 4*ewitab;
1260             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1261             velec            = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1262             felec            = qq11*rinv11*(rinvsq11-felec);
1263
1264             d                = r11-rswitch;
1265             d                = (d>0.0) ? d : 0.0;
1266             d2               = d*d;
1267             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1268
1269             dsw              = d2*(swF2+d*(swF3+d*swF4));
1270
1271             /* Evaluate switch function */
1272             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1273             felec            = felec*sw - rinv11*velec*dsw;
1274
1275             fscal            = felec;
1276
1277             /* Calculate temporary vectorial force */
1278             tx               = fscal*dx11;
1279             ty               = fscal*dy11;
1280             tz               = fscal*dz11;
1281
1282             /* Update vectorial force */
1283             fix1            += tx;
1284             fiy1            += ty;
1285             fiz1            += tz;
1286             f[j_coord_offset+DIM*1+XX] -= tx;
1287             f[j_coord_offset+DIM*1+YY] -= ty;
1288             f[j_coord_offset+DIM*1+ZZ] -= tz;
1289
1290             }
1291
1292             /**************************
1293              * CALCULATE INTERACTIONS *
1294              **************************/
1295
1296             if (rsq12<rcutoff2)
1297             {
1298
1299             r12              = rsq12*rinv12;
1300
1301             /* EWALD ELECTROSTATICS */
1302
1303             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1304             ewrt             = r12*ewtabscale;
1305             ewitab           = ewrt;
1306             eweps            = ewrt-ewitab;
1307             ewitab           = 4*ewitab;
1308             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1309             velec            = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1310             felec            = qq12*rinv12*(rinvsq12-felec);
1311
1312             d                = r12-rswitch;
1313             d                = (d>0.0) ? d : 0.0;
1314             d2               = d*d;
1315             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1316
1317             dsw              = d2*(swF2+d*(swF3+d*swF4));
1318
1319             /* Evaluate switch function */
1320             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1321             felec            = felec*sw - rinv12*velec*dsw;
1322
1323             fscal            = felec;
1324
1325             /* Calculate temporary vectorial force */
1326             tx               = fscal*dx12;
1327             ty               = fscal*dy12;
1328             tz               = fscal*dz12;
1329
1330             /* Update vectorial force */
1331             fix1            += tx;
1332             fiy1            += ty;
1333             fiz1            += tz;
1334             f[j_coord_offset+DIM*2+XX] -= tx;
1335             f[j_coord_offset+DIM*2+YY] -= ty;
1336             f[j_coord_offset+DIM*2+ZZ] -= tz;
1337
1338             }
1339
1340             /**************************
1341              * CALCULATE INTERACTIONS *
1342              **************************/
1343
1344             if (rsq20<rcutoff2)
1345             {
1346
1347             r20              = rsq20*rinv20;
1348
1349             /* EWALD ELECTROSTATICS */
1350
1351             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1352             ewrt             = r20*ewtabscale;
1353             ewitab           = ewrt;
1354             eweps            = ewrt-ewitab;
1355             ewitab           = 4*ewitab;
1356             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1357             velec            = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1358             felec            = qq20*rinv20*(rinvsq20-felec);
1359
1360             d                = r20-rswitch;
1361             d                = (d>0.0) ? d : 0.0;
1362             d2               = d*d;
1363             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1364
1365             dsw              = d2*(swF2+d*(swF3+d*swF4));
1366
1367             /* Evaluate switch function */
1368             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1369             felec            = felec*sw - rinv20*velec*dsw;
1370
1371             fscal            = felec;
1372
1373             /* Calculate temporary vectorial force */
1374             tx               = fscal*dx20;
1375             ty               = fscal*dy20;
1376             tz               = fscal*dz20;
1377
1378             /* Update vectorial force */
1379             fix2            += tx;
1380             fiy2            += ty;
1381             fiz2            += tz;
1382             f[j_coord_offset+DIM*0+XX] -= tx;
1383             f[j_coord_offset+DIM*0+YY] -= ty;
1384             f[j_coord_offset+DIM*0+ZZ] -= tz;
1385
1386             }
1387
1388             /**************************
1389              * CALCULATE INTERACTIONS *
1390              **************************/
1391
1392             if (rsq21<rcutoff2)
1393             {
1394
1395             r21              = rsq21*rinv21;
1396
1397             /* EWALD ELECTROSTATICS */
1398
1399             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1400             ewrt             = r21*ewtabscale;
1401             ewitab           = ewrt;
1402             eweps            = ewrt-ewitab;
1403             ewitab           = 4*ewitab;
1404             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1405             velec            = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1406             felec            = qq21*rinv21*(rinvsq21-felec);
1407
1408             d                = r21-rswitch;
1409             d                = (d>0.0) ? d : 0.0;
1410             d2               = d*d;
1411             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1412
1413             dsw              = d2*(swF2+d*(swF3+d*swF4));
1414
1415             /* Evaluate switch function */
1416             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1417             felec            = felec*sw - rinv21*velec*dsw;
1418
1419             fscal            = felec;
1420
1421             /* Calculate temporary vectorial force */
1422             tx               = fscal*dx21;
1423             ty               = fscal*dy21;
1424             tz               = fscal*dz21;
1425
1426             /* Update vectorial force */
1427             fix2            += tx;
1428             fiy2            += ty;
1429             fiz2            += tz;
1430             f[j_coord_offset+DIM*1+XX] -= tx;
1431             f[j_coord_offset+DIM*1+YY] -= ty;
1432             f[j_coord_offset+DIM*1+ZZ] -= tz;
1433
1434             }
1435
1436             /**************************
1437              * CALCULATE INTERACTIONS *
1438              **************************/
1439
1440             if (rsq22<rcutoff2)
1441             {
1442
1443             r22              = rsq22*rinv22;
1444
1445             /* EWALD ELECTROSTATICS */
1446
1447             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1448             ewrt             = r22*ewtabscale;
1449             ewitab           = ewrt;
1450             eweps            = ewrt-ewitab;
1451             ewitab           = 4*ewitab;
1452             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1453             velec            = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1454             felec            = qq22*rinv22*(rinvsq22-felec);
1455
1456             d                = r22-rswitch;
1457             d                = (d>0.0) ? d : 0.0;
1458             d2               = d*d;
1459             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1460
1461             dsw              = d2*(swF2+d*(swF3+d*swF4));
1462
1463             /* Evaluate switch function */
1464             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1465             felec            = felec*sw - rinv22*velec*dsw;
1466
1467             fscal            = felec;
1468
1469             /* Calculate temporary vectorial force */
1470             tx               = fscal*dx22;
1471             ty               = fscal*dy22;
1472             tz               = fscal*dz22;
1473
1474             /* Update vectorial force */
1475             fix2            += tx;
1476             fiy2            += ty;
1477             fiz2            += tz;
1478             f[j_coord_offset+DIM*2+XX] -= tx;
1479             f[j_coord_offset+DIM*2+YY] -= ty;
1480             f[j_coord_offset+DIM*2+ZZ] -= tz;
1481
1482             }
1483
1484             /* Inner loop uses 518 flops */
1485         }
1486         /* End of innermost loop */
1487
1488         tx = ty = tz = 0;
1489         f[i_coord_offset+DIM*0+XX] += fix0;
1490         f[i_coord_offset+DIM*0+YY] += fiy0;
1491         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1492         tx                         += fix0;
1493         ty                         += fiy0;
1494         tz                         += fiz0;
1495         f[i_coord_offset+DIM*1+XX] += fix1;
1496         f[i_coord_offset+DIM*1+YY] += fiy1;
1497         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1498         tx                         += fix1;
1499         ty                         += fiy1;
1500         tz                         += fiz1;
1501         f[i_coord_offset+DIM*2+XX] += fix2;
1502         f[i_coord_offset+DIM*2+YY] += fiy2;
1503         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1504         tx                         += fix2;
1505         ty                         += fiy2;
1506         tz                         += fiz2;
1507         fshift[i_shift_offset+XX]  += tx;
1508         fshift[i_shift_offset+YY]  += ty;
1509         fshift[i_shift_offset+ZZ]  += tz;
1510
1511         /* Increment number of inner iterations */
1512         inneriter                  += j_index_end - j_index_start;
1513
1514         /* Outer loop uses 30 flops */
1515     }
1516
1517     /* Increment number of outer iterations */
1518     outeriter        += nri;
1519
1520     /* Update outer/inner flops */
1521
1522     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*518);
1523 }