src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_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_ElecRFCut_VdwBhamSw_GeomW4W4_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_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              vdwioffset3;
  63     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  64     int              vdwjidx0;
  65     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  66     int              vdwjidx1;
  67     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  68     int              vdwjidx2;
  69     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  70     int              vdwjidx3;
  71     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  72     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  73     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  74     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  75     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  76     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  77     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  78     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  79     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  80     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  81     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  82     real             velec,felec,velecsum,facel,crf,krf,krf2;
  83     real             *charge;
  84     int              nvdwtype;
  85     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  86     int              *vdwtype;
  87     real             *vdwparam;
  88     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  89
  90     x                = xx[0];
  91     f                = ff[0];
  92
  93     nri              = nlist->nri;
  94     iinr             = nlist->iinr;
  95     jindex           = nlist->jindex;
  96     jjnr             = nlist->jjnr;
  97     shiftidx         = nlist->shift;
  98     gid              = nlist->gid;
  99     shiftvec         = fr->shift_vec[0];
 100     fshift           = fr->fshift[0];
 101     facel            = fr->epsfac;
 102     charge           = mdatoms->chargeA;
 103     krf              = fr->ic->k_rf;
 104     krf2             = krf*2.0;
 105     crf              = fr->ic->c_rf;
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     /* Setup water-specific parameters */
 111     inr              = nlist->iinr[0];
 112     iq1              = facel*charge[inr+1];
 113     iq2              = facel*charge[inr+2];
 114     iq3              = facel*charge[inr+3];
 115     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 116
 117     jq1              = charge[inr+1];
 118     jq2              = charge[inr+2];
 119     jq3              = charge[inr+3];
 120     vdwjidx0         = 3*vdwtype[inr+0];
 121     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 122     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 123     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 124     qq11             = iq1*jq1;
 125     qq12             = iq1*jq2;
 126     qq13             = iq1*jq3;
 127     qq21             = iq2*jq1;
 128     qq22             = iq2*jq2;
 129     qq23             = iq2*jq3;
 130     qq31             = iq3*jq1;
 131     qq32             = iq3*jq2;
 132     qq33             = iq3*jq3;
 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->rvdw_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         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 179         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 180         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 181
 182         fix0             = 0.0;
 183         fiy0             = 0.0;
 184         fiz0             = 0.0;
 185         fix1             = 0.0;
 186         fiy1             = 0.0;
 187         fiz1             = 0.0;
 188         fix2             = 0.0;
 189         fiy2             = 0.0;
 190         fiz2             = 0.0;
 191         fix3             = 0.0;
 192         fiy3             = 0.0;
 193         fiz3             = 0.0;
 194
 195         /* Reset potential sums */
 196         velecsum         = 0.0;
 197         vvdwsum          = 0.0;
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 201         {
 202             /* Get j neighbor index, and coordinate index */
 203             jnr              = jjnr[jidx];
 204             j_coord_offset   = DIM*jnr;
 205
 206             /* load j atom coordinates */
 207             jx0              = x[j_coord_offset+DIM*0+XX];
 208             jy0              = x[j_coord_offset+DIM*0+YY];
 209             jz0              = x[j_coord_offset+DIM*0+ZZ];
 210             jx1              = x[j_coord_offset+DIM*1+XX];
 211             jy1              = x[j_coord_offset+DIM*1+YY];
 212             jz1              = x[j_coord_offset+DIM*1+ZZ];
 213             jx2              = x[j_coord_offset+DIM*2+XX];
 214             jy2              = x[j_coord_offset+DIM*2+YY];
 215             jz2              = x[j_coord_offset+DIM*2+ZZ];
 216             jx3              = x[j_coord_offset+DIM*3+XX];
 217             jy3              = x[j_coord_offset+DIM*3+YY];
 218             jz3              = x[j_coord_offset+DIM*3+ZZ];
 219
 220             /* Calculate displacement vector */
 221             dx00             = ix0 - jx0;
 222             dy00             = iy0 - jy0;
 223             dz00             = iz0 - 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             dx13             = ix1 - jx3;
 231             dy13             = iy1 - jy3;
 232             dz13             = iz1 - jz3;
 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             dx23             = ix2 - jx3;
 240             dy23             = iy2 - jy3;
 241             dz23             = iz2 - jz3;
 242             dx31             = ix3 - jx1;
 243             dy31             = iy3 - jy1;
 244             dz31             = iz3 - jz1;
 245             dx32             = ix3 - jx2;
 246             dy32             = iy3 - jy2;
 247             dz32             = iz3 - jz2;
 248             dx33             = ix3 - jx3;
 249             dy33             = iy3 - jy3;
 250             dz33             = iz3 - jz3;
 251
 252             /* Calculate squared distance and things based on it */
 253             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 254             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 255             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 256             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 257             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 258             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 259             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 260             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 261             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 262             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 263
 264             rinv00           = gmx_invsqrt(rsq00);
 265             rinv11           = gmx_invsqrt(rsq11);
 266             rinv12           = gmx_invsqrt(rsq12);
 267             rinv13           = gmx_invsqrt(rsq13);
 268             rinv21           = gmx_invsqrt(rsq21);
 269             rinv22           = gmx_invsqrt(rsq22);
 270             rinv23           = gmx_invsqrt(rsq23);
 271             rinv31           = gmx_invsqrt(rsq31);
 272             rinv32           = gmx_invsqrt(rsq32);
 273             rinv33           = gmx_invsqrt(rsq33);
 274
 275             rinvsq00         = rinv00*rinv00;
 276             rinvsq11         = rinv11*rinv11;
 277             rinvsq12         = rinv12*rinv12;
 278             rinvsq13         = rinv13*rinv13;
 279             rinvsq21         = rinv21*rinv21;
 280             rinvsq22         = rinv22*rinv22;
 281             rinvsq23         = rinv23*rinv23;
 282             rinvsq31         = rinv31*rinv31;
 283             rinvsq32         = rinv32*rinv32;
 284             rinvsq33         = rinv33*rinv33;
 285
 286             /**************************
 287              * CALCULATE INTERACTIONS *
 288              **************************/
 289
 290             if (rsq00<rcutoff2)
 291             {
 292
 293             r00              = rsq00*rinv00;
 294
 295             /* BUCKINGHAM DISPERSION/REPULSION */
 296             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 297             vvdw6            = c6_00*rinvsix;
 298             br               = cexp2_00*r00;
 299             vvdwexp          = cexp1_00*exp(-br);
 300             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 301             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 302
 303             d                = r00-rswitch;
 304             d                = (d>0.0) ? d : 0.0;
 305             d2               = d*d;
 306             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 307
 308             dsw              = d2*(swF2+d*(swF3+d*swF4));
 309
 310             /* Evaluate switch function */
 311             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 312             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 313             vvdw            *= sw;
 314
 315             /* Update potential sums from outer loop */
 316             vvdwsum         += vvdw;
 317
 318             fscal            = fvdw;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = fscal*dx00;
 322             ty               = fscal*dy00;
 323             tz               = fscal*dz00;
 324
 325             /* Update vectorial force */
 326             fix0            += tx;
 327             fiy0            += ty;
 328             fiz0            += tz;
 329             f[j_coord_offset+DIM*0+XX] -= tx;
 330             f[j_coord_offset+DIM*0+YY] -= ty;
 331             f[j_coord_offset+DIM*0+ZZ] -= tz;
 332
 333             }
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             if (rsq11<rcutoff2)
 340             {
 341
 342             /* REACTION-FIELD ELECTROSTATICS */
 343             velec            = qq11*(rinv11+krf*rsq11-crf);
 344             felec            = qq11*(rinv11*rinvsq11-krf2);
 345
 346             /* Update potential sums from outer loop */
 347             velecsum        += velec;
 348
 349             fscal            = felec;
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = fscal*dx11;
 353             ty               = fscal*dy11;
 354             tz               = fscal*dz11;
 355
 356             /* Update vectorial force */
 357             fix1            += tx;
 358             fiy1            += ty;
 359             fiz1            += tz;
 360             f[j_coord_offset+DIM*1+XX] -= tx;
 361             f[j_coord_offset+DIM*1+YY] -= ty;
 362             f[j_coord_offset+DIM*1+ZZ] -= tz;
 363
 364             }
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             if (rsq12<rcutoff2)
 371             {
 372
 373             /* REACTION-FIELD ELECTROSTATICS */
 374             velec            = qq12*(rinv12+krf*rsq12-crf);
 375             felec            = qq12*(rinv12*rinvsq12-krf2);
 376
 377             /* Update potential sums from outer loop */
 378             velecsum        += velec;
 379
 380             fscal            = felec;
 381
 382             /* Calculate temporary vectorial force */
 383             tx               = fscal*dx12;
 384             ty               = fscal*dy12;
 385             tz               = fscal*dz12;
 386
 387             /* Update vectorial force */
 388             fix1            += tx;
 389             fiy1            += ty;
 390             fiz1            += tz;
 391             f[j_coord_offset+DIM*2+XX] -= tx;
 392             f[j_coord_offset+DIM*2+YY] -= ty;
 393             f[j_coord_offset+DIM*2+ZZ] -= tz;
 394
 395             }
 396
 397             /**************************
 398              * CALCULATE INTERACTIONS *
 399              **************************/
 400
 401             if (rsq13<rcutoff2)
 402             {
 403
 404             /* REACTION-FIELD ELECTROSTATICS */
 405             velec            = qq13*(rinv13+krf*rsq13-crf);
 406             felec            = qq13*(rinv13*rinvsq13-krf2);
 407
 408             /* Update potential sums from outer loop */
 409             velecsum        += velec;
 410
 411             fscal            = felec;
 412
 413             /* Calculate temporary vectorial force */
 414             tx               = fscal*dx13;
 415             ty               = fscal*dy13;
 416             tz               = fscal*dz13;
 417
 418             /* Update vectorial force */
 419             fix1            += tx;
 420             fiy1            += ty;
 421             fiz1            += tz;
 422             f[j_coord_offset+DIM*3+XX] -= tx;
 423             f[j_coord_offset+DIM*3+YY] -= ty;
 424             f[j_coord_offset+DIM*3+ZZ] -= tz;
 425
 426             }
 427
 428             /**************************
 429              * CALCULATE INTERACTIONS *
 430              **************************/
 431
 432             if (rsq21<rcutoff2)
 433             {
 434
 435             /* REACTION-FIELD ELECTROSTATICS */
 436             velec            = qq21*(rinv21+krf*rsq21-crf);
 437             felec            = qq21*(rinv21*rinvsq21-krf2);
 438
 439             /* Update potential sums from outer loop */
 440             velecsum        += velec;
 441
 442             fscal            = felec;
 443
 444             /* Calculate temporary vectorial force */
 445             tx               = fscal*dx21;
 446             ty               = fscal*dy21;
 447             tz               = fscal*dz21;
 448
 449             /* Update vectorial force */
 450             fix2            += tx;
 451             fiy2            += ty;
 452             fiz2            += tz;
 453             f[j_coord_offset+DIM*1+XX] -= tx;
 454             f[j_coord_offset+DIM*1+YY] -= ty;
 455             f[j_coord_offset+DIM*1+ZZ] -= tz;
 456
 457             }
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             if (rsq22<rcutoff2)
 464             {
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = qq22*(rinv22+krf*rsq22-crf);
 468             felec            = qq22*(rinv22*rinvsq22-krf2);
 469
 470             /* Update potential sums from outer loop */
 471             velecsum        += velec;
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = fscal*dx22;
 477             ty               = fscal*dy22;
 478             tz               = fscal*dz22;
 479
 480             /* Update vectorial force */
 481             fix2            += tx;
 482             fiy2            += ty;
 483             fiz2            += tz;
 484             f[j_coord_offset+DIM*2+XX] -= tx;
 485             f[j_coord_offset+DIM*2+YY] -= ty;
 486             f[j_coord_offset+DIM*2+ZZ] -= tz;
 487
 488             }
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             if (rsq23<rcutoff2)
 495             {
 496
 497             /* REACTION-FIELD ELECTROSTATICS */
 498             velec            = qq23*(rinv23+krf*rsq23-crf);
 499             felec            = qq23*(rinv23*rinvsq23-krf2);
 500
 501             /* Update potential sums from outer loop */
 502             velecsum        += velec;
 503
 504             fscal            = felec;
 505
 506             /* Calculate temporary vectorial force */
 507             tx               = fscal*dx23;
 508             ty               = fscal*dy23;
 509             tz               = fscal*dz23;
 510
 511             /* Update vectorial force */
 512             fix2            += tx;
 513             fiy2            += ty;
 514             fiz2            += tz;
 515             f[j_coord_offset+DIM*3+XX] -= tx;
 516             f[j_coord_offset+DIM*3+YY] -= ty;
 517             f[j_coord_offset+DIM*3+ZZ] -= tz;
 518
 519             }
 520
 521             /**************************
 522              * CALCULATE INTERACTIONS *
 523              **************************/
 524
 525             if (rsq31<rcutoff2)
 526             {
 527
 528             /* REACTION-FIELD ELECTROSTATICS */
 529             velec            = qq31*(rinv31+krf*rsq31-crf);
 530             felec            = qq31*(rinv31*rinvsq31-krf2);
 531
 532             /* Update potential sums from outer loop */
 533             velecsum        += velec;
 534
 535             fscal            = felec;
 536
 537             /* Calculate temporary vectorial force */
 538             tx               = fscal*dx31;
 539             ty               = fscal*dy31;
 540             tz               = fscal*dz31;
 541
 542             /* Update vectorial force */
 543             fix3            += tx;
 544             fiy3            += ty;
 545             fiz3            += tz;
 546             f[j_coord_offset+DIM*1+XX] -= tx;
 547             f[j_coord_offset+DIM*1+YY] -= ty;
 548             f[j_coord_offset+DIM*1+ZZ] -= tz;
 549
 550             }
 551
 552             /**************************
 553              * CALCULATE INTERACTIONS *
 554              **************************/
 555
 556             if (rsq32<rcutoff2)
 557             {
 558
 559             /* REACTION-FIELD ELECTROSTATICS */
 560             velec            = qq32*(rinv32+krf*rsq32-crf);
 561             felec            = qq32*(rinv32*rinvsq32-krf2);
 562
 563             /* Update potential sums from outer loop */
 564             velecsum        += velec;
 565
 566             fscal            = felec;
 567
 568             /* Calculate temporary vectorial force */
 569             tx               = fscal*dx32;
 570             ty               = fscal*dy32;
 571             tz               = fscal*dz32;
 572
 573             /* Update vectorial force */
 574             fix3            += tx;
 575             fiy3            += ty;
 576             fiz3            += tz;
 577             f[j_coord_offset+DIM*2+XX] -= tx;
 578             f[j_coord_offset+DIM*2+YY] -= ty;
 579             f[j_coord_offset+DIM*2+ZZ] -= tz;
 580
 581             }
 582
 583             /**************************
 584              * CALCULATE INTERACTIONS *
 585              **************************/
 586
 587             if (rsq33<rcutoff2)
 588             {
 589
 590             /* REACTION-FIELD ELECTROSTATICS */
 591             velec            = qq33*(rinv33+krf*rsq33-crf);
 592             felec            = qq33*(rinv33*rinvsq33-krf2);
 593
 594             /* Update potential sums from outer loop */
 595             velecsum        += velec;
 596
 597             fscal            = felec;
 598
 599             /* Calculate temporary vectorial force */
 600             tx               = fscal*dx33;
 601             ty               = fscal*dy33;
 602             tz               = fscal*dz33;
 603
 604             /* Update vectorial force */
 605             fix3            += tx;
 606             fiy3            += ty;
 607             fiz3            += tz;
 608             f[j_coord_offset+DIM*3+XX] -= tx;
 609             f[j_coord_offset+DIM*3+YY] -= ty;
 610             f[j_coord_offset+DIM*3+ZZ] -= tz;
 611
 612             }
 613
 614             /* Inner loop uses 358 flops */
 615         }
 616         /* End of innermost loop */
 617
 618         tx = ty = tz = 0;
 619         f[i_coord_offset+DIM*0+XX] += fix0;
 620         f[i_coord_offset+DIM*0+YY] += fiy0;
 621         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 622         tx                         += fix0;
 623         ty                         += fiy0;
 624         tz                         += fiz0;
 625         f[i_coord_offset+DIM*1+XX] += fix1;
 626         f[i_coord_offset+DIM*1+YY] += fiy1;
 627         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 628         tx                         += fix1;
 629         ty                         += fiy1;
 630         tz                         += fiz1;
 631         f[i_coord_offset+DIM*2+XX] += fix2;
 632         f[i_coord_offset+DIM*2+YY] += fiy2;
 633         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 634         tx                         += fix2;
 635         ty                         += fiy2;
 636         tz                         += fiz2;
 637         f[i_coord_offset+DIM*3+XX] += fix3;
 638         f[i_coord_offset+DIM*3+YY] += fiy3;
 639         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 640         tx                         += fix3;
 641         ty                         += fiy3;
 642         tz                         += fiz3;
 643         fshift[i_shift_offset+XX]  += tx;
 644         fshift[i_shift_offset+YY]  += ty;
 645         fshift[i_shift_offset+ZZ]  += tz;
 646
 647         ggid                        = gid[iidx];
 648         /* Update potential energies */
 649         kernel_data->energygrp_elec[ggid] += velecsum;
 650         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 651
 652         /* Increment number of inner iterations */
 653         inneriter                  += j_index_end - j_index_start;
 654
 655         /* Outer loop uses 41 flops */
 656     }
 657
 658     /* Increment number of outer iterations */
 659     outeriter        += nri;
 660
 661     /* Update outer/inner flops */
 662
 663     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*358);
 664 }
 665 /*
 666  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_F_c
 667  * Electrostatics interaction: ReactionField
 668  * VdW interaction:            Buckingham
 669  * Geometry:                   Water4-Water4
 670  * Calculate force/pot:        Force
 671  */
 672 void
 673 nb_kernel_ElecRFCut_VdwBhamSw_GeomW4W4_F_c
 674                     (t_nblist * gmx_restrict                nlist,
 675                      rvec * gmx_restrict                    xx,
 676                      rvec * gmx_restrict                    ff,
 677                      t_forcerec * gmx_restrict              fr,
 678                      t_mdatoms * gmx_restrict               mdatoms,
 679                      nb_kernel_data_t * gmx_restrict        kernel_data,
 680                      t_nrnb * gmx_restrict                  nrnb)
 681 {
 682     int              i_shift_offset,i_coord_offset,j_coord_offset;
 683     int              j_index_start,j_index_end;
 684     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 685     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 686     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 687     real             *shiftvec,*fshift,*x,*f;
 688     int              vdwioffset0;
 689     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 690     int              vdwioffset1;
 691     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 692     int              vdwioffset2;
 693     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 694     int              vdwioffset3;
 695     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 696     int              vdwjidx0;
 697     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 698     int              vdwjidx1;
 699     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 700     int              vdwjidx2;
 701     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 702     int              vdwjidx3;
 703     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 704     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 705     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 706     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 707     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 708     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 709     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 710     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 711     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 712     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 713     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 714     real             velec,felec,velecsum,facel,crf,krf,krf2;
 715     real             *charge;
 716     int              nvdwtype;
 717     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 718     int              *vdwtype;
 719     real             *vdwparam;
 720     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 721
 722     x                = xx[0];
 723     f                = ff[0];
 724
 725     nri              = nlist->nri;
 726     iinr             = nlist->iinr;
 727     jindex           = nlist->jindex;
 728     jjnr             = nlist->jjnr;
 729     shiftidx         = nlist->shift;
 730     gid              = nlist->gid;
 731     shiftvec         = fr->shift_vec[0];
 732     fshift           = fr->fshift[0];
 733     facel            = fr->epsfac;
 734     charge           = mdatoms->chargeA;
 735     krf              = fr->ic->k_rf;
 736     krf2             = krf*2.0;
 737     crf              = fr->ic->c_rf;
 738     nvdwtype         = fr->ntype;
 739     vdwparam         = fr->nbfp;
 740     vdwtype          = mdatoms->typeA;
 741
 742     /* Setup water-specific parameters */
 743     inr              = nlist->iinr[0];
 744     iq1              = facel*charge[inr+1];
 745     iq2              = facel*charge[inr+2];
 746     iq3              = facel*charge[inr+3];
 747     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 748
 749     jq1              = charge[inr+1];
 750     jq2              = charge[inr+2];
 751     jq3              = charge[inr+3];
 752     vdwjidx0         = 3*vdwtype[inr+0];
 753     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 754     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 755     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 756     qq11             = iq1*jq1;
 757     qq12             = iq1*jq2;
 758     qq13             = iq1*jq3;
 759     qq21             = iq2*jq1;
 760     qq22             = iq2*jq2;
 761     qq23             = iq2*jq3;
 762     qq31             = iq3*jq1;
 763     qq32             = iq3*jq2;
 764     qq33             = iq3*jq3;
 765
 766     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 767     rcutoff          = fr->rcoulomb;
 768     rcutoff2         = rcutoff*rcutoff;
 769
 770     rswitch          = fr->rvdw_switch;
 771     /* Setup switch parameters */
 772     d                = rcutoff-rswitch;
 773     swV3             = -10.0/(d*d*d);
 774     swV4             =  15.0/(d*d*d*d);
 775     swV5             =  -6.0/(d*d*d*d*d);
 776     swF2             = -30.0/(d*d*d);
 777     swF3             =  60.0/(d*d*d*d);
 778     swF4             = -30.0/(d*d*d*d*d);
 779
 780     outeriter        = 0;
 781     inneriter        = 0;
 782
 783     /* Start outer loop over neighborlists */
 784     for(iidx=0; iidx<nri; iidx++)
 785     {
 786         /* Load shift vector for this list */
 787         i_shift_offset   = DIM*shiftidx[iidx];
 788         shX              = shiftvec[i_shift_offset+XX];
 789         shY              = shiftvec[i_shift_offset+YY];
 790         shZ              = shiftvec[i_shift_offset+ZZ];
 791
 792         /* Load limits for loop over neighbors */
 793         j_index_start    = jindex[iidx];
 794         j_index_end      = jindex[iidx+1];
 795
 796         /* Get outer coordinate index */
 797         inr              = iinr[iidx];
 798         i_coord_offset   = DIM*inr;
 799
 800         /* Load i particle coords and add shift vector */
 801         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 802         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 803         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 804         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 805         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 806         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 807         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 808         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 809         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 810         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 811         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 812         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 813
 814         fix0             = 0.0;
 815         fiy0             = 0.0;
 816         fiz0             = 0.0;
 817         fix1             = 0.0;
 818         fiy1             = 0.0;
 819         fiz1             = 0.0;
 820         fix2             = 0.0;
 821         fiy2             = 0.0;
 822         fiz2             = 0.0;
 823         fix3             = 0.0;
 824         fiy3             = 0.0;
 825         fiz3             = 0.0;
 826
 827         /* Start inner kernel loop */
 828         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 829         {
 830             /* Get j neighbor index, and coordinate index */
 831             jnr              = jjnr[jidx];
 832             j_coord_offset   = DIM*jnr;
 833
 834             /* load j atom coordinates */
 835             jx0              = x[j_coord_offset+DIM*0+XX];
 836             jy0              = x[j_coord_offset+DIM*0+YY];
 837             jz0              = x[j_coord_offset+DIM*0+ZZ];
 838             jx1              = x[j_coord_offset+DIM*1+XX];
 839             jy1              = x[j_coord_offset+DIM*1+YY];
 840             jz1              = x[j_coord_offset+DIM*1+ZZ];
 841             jx2              = x[j_coord_offset+DIM*2+XX];
 842             jy2              = x[j_coord_offset+DIM*2+YY];
 843             jz2              = x[j_coord_offset+DIM*2+ZZ];
 844             jx3              = x[j_coord_offset+DIM*3+XX];
 845             jy3              = x[j_coord_offset+DIM*3+YY];
 846             jz3              = x[j_coord_offset+DIM*3+ZZ];
 847
 848             /* Calculate displacement vector */
 849             dx00             = ix0 - jx0;
 850             dy00             = iy0 - jy0;
 851             dz00             = iz0 - jz0;
 852             dx11             = ix1 - jx1;
 853             dy11             = iy1 - jy1;
 854             dz11             = iz1 - jz1;
 855             dx12             = ix1 - jx2;
 856             dy12             = iy1 - jy2;
 857             dz12             = iz1 - jz2;
 858             dx13             = ix1 - jx3;
 859             dy13             = iy1 - jy3;
 860             dz13             = iz1 - jz3;
 861             dx21             = ix2 - jx1;
 862             dy21             = iy2 - jy1;
 863             dz21             = iz2 - jz1;
 864             dx22             = ix2 - jx2;
 865             dy22             = iy2 - jy2;
 866             dz22             = iz2 - jz2;
 867             dx23             = ix2 - jx3;
 868             dy23             = iy2 - jy3;
 869             dz23             = iz2 - jz3;
 870             dx31             = ix3 - jx1;
 871             dy31             = iy3 - jy1;
 872             dz31             = iz3 - jz1;
 873             dx32             = ix3 - jx2;
 874             dy32             = iy3 - jy2;
 875             dz32             = iz3 - jz2;
 876             dx33             = ix3 - jx3;
 877             dy33             = iy3 - jy3;
 878             dz33             = iz3 - jz3;
 879
 880             /* Calculate squared distance and things based on it */
 881             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 882             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 883             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 884             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 885             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 886             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 887             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 888             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 889             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 890             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 891
 892             rinv00           = gmx_invsqrt(rsq00);
 893             rinv11           = gmx_invsqrt(rsq11);
 894             rinv12           = gmx_invsqrt(rsq12);
 895             rinv13           = gmx_invsqrt(rsq13);
 896             rinv21           = gmx_invsqrt(rsq21);
 897             rinv22           = gmx_invsqrt(rsq22);
 898             rinv23           = gmx_invsqrt(rsq23);
 899             rinv31           = gmx_invsqrt(rsq31);
 900             rinv32           = gmx_invsqrt(rsq32);
 901             rinv33           = gmx_invsqrt(rsq33);
 902
 903             rinvsq00         = rinv00*rinv00;
 904             rinvsq11         = rinv11*rinv11;
 905             rinvsq12         = rinv12*rinv12;
 906             rinvsq13         = rinv13*rinv13;
 907             rinvsq21         = rinv21*rinv21;
 908             rinvsq22         = rinv22*rinv22;
 909             rinvsq23         = rinv23*rinv23;
 910             rinvsq31         = rinv31*rinv31;
 911             rinvsq32         = rinv32*rinv32;
 912             rinvsq33         = rinv33*rinv33;
 913
 914             /**************************
 915              * CALCULATE INTERACTIONS *
 916              **************************/
 917
 918             if (rsq00<rcutoff2)
 919             {
 920
 921             r00              = rsq00*rinv00;
 922
 923             /* BUCKINGHAM DISPERSION/REPULSION */
 924             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 925             vvdw6            = c6_00*rinvsix;
 926             br               = cexp2_00*r00;
 927             vvdwexp          = cexp1_00*exp(-br);
 928             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 929             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 930
 931             d                = r00-rswitch;
 932             d                = (d>0.0) ? d : 0.0;
 933             d2               = d*d;
 934             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 935
 936             dsw              = d2*(swF2+d*(swF3+d*swF4));
 937
 938             /* Evaluate switch function */
 939             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 940             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 941
 942             fscal            = fvdw;
 943
 944             /* Calculate temporary vectorial force */
 945             tx               = fscal*dx00;
 946             ty               = fscal*dy00;
 947             tz               = fscal*dz00;
 948
 949             /* Update vectorial force */
 950             fix0            += tx;
 951             fiy0            += ty;
 952             fiz0            += tz;
 953             f[j_coord_offset+DIM*0+XX] -= tx;
 954             f[j_coord_offset+DIM*0+YY] -= ty;
 955             f[j_coord_offset+DIM*0+ZZ] -= tz;
 956
 957             }
 958
 959             /**************************
 960              * CALCULATE INTERACTIONS *
 961              **************************/
 962
 963             if (rsq11<rcutoff2)
 964             {
 965
 966             /* REACTION-FIELD ELECTROSTATICS */
 967             felec            = qq11*(rinv11*rinvsq11-krf2);
 968
 969             fscal            = felec;
 970
 971             /* Calculate temporary vectorial force */
 972             tx               = fscal*dx11;
 973             ty               = fscal*dy11;
 974             tz               = fscal*dz11;
 975
 976             /* Update vectorial force */
 977             fix1            += tx;
 978             fiy1            += ty;
 979             fiz1            += tz;
 980             f[j_coord_offset+DIM*1+XX] -= tx;
 981             f[j_coord_offset+DIM*1+YY] -= ty;
 982             f[j_coord_offset+DIM*1+ZZ] -= tz;
 983
 984             }
 985
 986             /**************************
 987              * CALCULATE INTERACTIONS *
 988              **************************/
 989
 990             if (rsq12<rcutoff2)
 991             {
 992
 993             /* REACTION-FIELD ELECTROSTATICS */
 994             felec            = qq12*(rinv12*rinvsq12-krf2);
 995
 996             fscal            = felec;
 997
 998             /* Calculate temporary vectorial force */
 999             tx               = fscal*dx12;
1000             ty               = fscal*dy12;
1001             tz               = fscal*dz12;
1002
1003             /* Update vectorial force */
1004             fix1            += tx;
1005             fiy1            += ty;
1006             fiz1            += tz;
1007             f[j_coord_offset+DIM*2+XX] -= tx;
1008             f[j_coord_offset+DIM*2+YY] -= ty;
1009             f[j_coord_offset+DIM*2+ZZ] -= tz;
1010
1011             }
1012
1013             /**************************
1014              * CALCULATE INTERACTIONS *
1015              **************************/
1016
1017             if (rsq13<rcutoff2)
1018             {
1019
1020             /* REACTION-FIELD ELECTROSTATICS */
1021             felec            = qq13*(rinv13*rinvsq13-krf2);
1022
1023             fscal            = felec;
1024
1025             /* Calculate temporary vectorial force */
1026             tx               = fscal*dx13;
1027             ty               = fscal*dy13;
1028             tz               = fscal*dz13;
1029
1030             /* Update vectorial force */
1031             fix1            += tx;
1032             fiy1            += ty;
1033             fiz1            += tz;
1034             f[j_coord_offset+DIM*3+XX] -= tx;
1035             f[j_coord_offset+DIM*3+YY] -= ty;
1036             f[j_coord_offset+DIM*3+ZZ] -= tz;
1037
1038             }
1039
1040             /**************************
1041              * CALCULATE INTERACTIONS *
1042              **************************/
1043
1044             if (rsq21<rcutoff2)
1045             {
1046
1047             /* REACTION-FIELD ELECTROSTATICS */
1048             felec            = qq21*(rinv21*rinvsq21-krf2);
1049
1050             fscal            = felec;
1051
1052             /* Calculate temporary vectorial force */
1053             tx               = fscal*dx21;
1054             ty               = fscal*dy21;
1055             tz               = fscal*dz21;
1056
1057             /* Update vectorial force */
1058             fix2            += tx;
1059             fiy2            += ty;
1060             fiz2            += tz;
1061             f[j_coord_offset+DIM*1+XX] -= tx;
1062             f[j_coord_offset+DIM*1+YY] -= ty;
1063             f[j_coord_offset+DIM*1+ZZ] -= tz;
1064
1065             }
1066
1067             /**************************
1068              * CALCULATE INTERACTIONS *
1069              **************************/
1070
1071             if (rsq22<rcutoff2)
1072             {
1073
1074             /* REACTION-FIELD ELECTROSTATICS */
1075             felec            = qq22*(rinv22*rinvsq22-krf2);
1076
1077             fscal            = felec;
1078
1079             /* Calculate temporary vectorial force */
1080             tx               = fscal*dx22;
1081             ty               = fscal*dy22;
1082             tz               = fscal*dz22;
1083
1084             /* Update vectorial force */
1085             fix2            += tx;
1086             fiy2            += ty;
1087             fiz2            += tz;
1088             f[j_coord_offset+DIM*2+XX] -= tx;
1089             f[j_coord_offset+DIM*2+YY] -= ty;
1090             f[j_coord_offset+DIM*2+ZZ] -= tz;
1091
1092             }
1093
1094             /**************************
1095              * CALCULATE INTERACTIONS *
1096              **************************/
1097
1098             if (rsq23<rcutoff2)
1099             {
1100
1101             /* REACTION-FIELD ELECTROSTATICS */
1102             felec            = qq23*(rinv23*rinvsq23-krf2);
1103
1104             fscal            = felec;
1105
1106             /* Calculate temporary vectorial force */
1107             tx               = fscal*dx23;
1108             ty               = fscal*dy23;
1109             tz               = fscal*dz23;
1110
1111             /* Update vectorial force */
1112             fix2            += tx;
1113             fiy2            += ty;
1114             fiz2            += tz;
1115             f[j_coord_offset+DIM*3+XX] -= tx;
1116             f[j_coord_offset+DIM*3+YY] -= ty;
1117             f[j_coord_offset+DIM*3+ZZ] -= tz;
1118
1119             }
1120
1121             /**************************
1122              * CALCULATE INTERACTIONS *
1123              **************************/
1124
1125             if (rsq31<rcutoff2)
1126             {
1127
1128             /* REACTION-FIELD ELECTROSTATICS */
1129             felec            = qq31*(rinv31*rinvsq31-krf2);
1130
1131             fscal            = felec;
1132
1133             /* Calculate temporary vectorial force */
1134             tx               = fscal*dx31;
1135             ty               = fscal*dy31;
1136             tz               = fscal*dz31;
1137
1138             /* Update vectorial force */
1139             fix3            += tx;
1140             fiy3            += ty;
1141             fiz3            += 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 (rsq32<rcutoff2)
1153             {
1154
1155             /* REACTION-FIELD ELECTROSTATICS */
1156             felec            = qq32*(rinv32*rinvsq32-krf2);
1157
1158             fscal            = felec;
1159
1160             /* Calculate temporary vectorial force */
1161             tx               = fscal*dx32;
1162             ty               = fscal*dy32;
1163             tz               = fscal*dz32;
1164
1165             /* Update vectorial force */
1166             fix3            += tx;
1167             fiy3            += ty;
1168             fiz3            += tz;
1169             f[j_coord_offset+DIM*2+XX] -= tx;
1170             f[j_coord_offset+DIM*2+YY] -= ty;
1171             f[j_coord_offset+DIM*2+ZZ] -= tz;
1172
1173             }
1174
1175             /**************************
1176              * CALCULATE INTERACTIONS *
1177              **************************/
1178
1179             if (rsq33<rcutoff2)
1180             {
1181
1182             /* REACTION-FIELD ELECTROSTATICS */
1183             felec            = qq33*(rinv33*rinvsq33-krf2);
1184
1185             fscal            = felec;
1186
1187             /* Calculate temporary vectorial force */
1188             tx               = fscal*dx33;
1189             ty               = fscal*dy33;
1190             tz               = fscal*dz33;
1191
1192             /* Update vectorial force */
1193             fix3            += tx;
1194             fiy3            += ty;
1195             fiz3            += tz;
1196             f[j_coord_offset+DIM*3+XX] -= tx;
1197             f[j_coord_offset+DIM*3+YY] -= ty;
1198             f[j_coord_offset+DIM*3+ZZ] -= tz;
1199
1200             }
1201
1202             /* Inner loop uses 311 flops */
1203         }
1204         /* End of innermost loop */
1205
1206         tx = ty = tz = 0;
1207         f[i_coord_offset+DIM*0+XX] += fix0;
1208         f[i_coord_offset+DIM*0+YY] += fiy0;
1209         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1210         tx                         += fix0;
1211         ty                         += fiy0;
1212         tz                         += fiz0;
1213         f[i_coord_offset+DIM*1+XX] += fix1;
1214         f[i_coord_offset+DIM*1+YY] += fiy1;
1215         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1216         tx                         += fix1;
1217         ty                         += fiy1;
1218         tz                         += fiz1;
1219         f[i_coord_offset+DIM*2+XX] += fix2;
1220         f[i_coord_offset+DIM*2+YY] += fiy2;
1221         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1222         tx                         += fix2;
1223         ty                         += fiy2;
1224         tz                         += fiz2;
1225         f[i_coord_offset+DIM*3+XX] += fix3;
1226         f[i_coord_offset+DIM*3+YY] += fiy3;
1227         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1228         tx                         += fix3;
1229         ty                         += fiy3;
1230         tz                         += fiz3;
1231         fshift[i_shift_offset+XX]  += tx;
1232         fshift[i_shift_offset+YY]  += ty;
1233         fshift[i_shift_offset+ZZ]  += tz;
1234
1235         /* Increment number of inner iterations */
1236         inneriter                  += j_index_end - j_index_start;
1237
1238         /* Outer loop uses 39 flops */
1239     }
1240
1241     /* Increment number of outer iterations */
1242     outeriter        += nri;
1243
1244     /* Update outer/inner flops */
1245
1246     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*311);
1247 }