src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwBham_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW4W4_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwBham_GeomW4W4_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  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     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = fr->epsfac;
 115     charge           = mdatoms->chargeA;
 116     krf              = fr->ic->k_rf;
 117     krf2             = krf*2.0;
 118     crf              = fr->ic->c_rf;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq1              = facel*charge[inr+1];
 126     iq2              = facel*charge[inr+2];
 127     iq3              = facel*charge[inr+3];
 128     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 129
 130     jq1              = charge[inr+1];
 131     jq2              = charge[inr+2];
 132     jq3              = charge[inr+3];
 133     vdwjidx0         = 3*vdwtype[inr+0];
 134     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 135     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 136     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 137     qq11             = iq1*jq1;
 138     qq12             = iq1*jq2;
 139     qq13             = iq1*jq3;
 140     qq21             = iq2*jq1;
 141     qq22             = iq2*jq2;
 142     qq23             = iq2*jq3;
 143     qq31             = iq3*jq1;
 144     qq32             = iq3*jq2;
 145     qq33             = iq3*jq3;
 146
 147     outeriter        = 0;
 148     inneriter        = 0;
 149
 150     /* Start outer loop over neighborlists */
 151     for(iidx=0; iidx<nri; iidx++)
 152     {
 153         /* Load shift vector for this list */
 154         i_shift_offset   = DIM*shiftidx[iidx];
 155         shX              = shiftvec[i_shift_offset+XX];
 156         shY              = shiftvec[i_shift_offset+YY];
 157         shZ              = shiftvec[i_shift_offset+ZZ];
 158
 159         /* Load limits for loop over neighbors */
 160         j_index_start    = jindex[iidx];
 161         j_index_end      = jindex[iidx+1];
 162
 163         /* Get outer coordinate index */
 164         inr              = iinr[iidx];
 165         i_coord_offset   = DIM*inr;
 166
 167         /* Load i particle coords and add shift vector */
 168         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 169         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 170         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 171         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 172         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 173         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 174         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 175         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 176         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 177         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 178         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 179         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 180
 181         fix0             = 0.0;
 182         fiy0             = 0.0;
 183         fiz0             = 0.0;
 184         fix1             = 0.0;
 185         fiy1             = 0.0;
 186         fiz1             = 0.0;
 187         fix2             = 0.0;
 188         fiy2             = 0.0;
 189         fiz2             = 0.0;
 190         fix3             = 0.0;
 191         fiy3             = 0.0;
 192         fiz3             = 0.0;
 193
 194         /* Reset potential sums */
 195         velecsum         = 0.0;
 196         vvdwsum          = 0.0;
 197
 198         /* Start inner kernel loop */
 199         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 200         {
 201             /* Get j neighbor index, and coordinate index */
 202             jnr              = jjnr[jidx];
 203             j_coord_offset   = DIM*jnr;
 204
 205             /* load j atom coordinates */
 206             jx0              = x[j_coord_offset+DIM*0+XX];
 207             jy0              = x[j_coord_offset+DIM*0+YY];
 208             jz0              = x[j_coord_offset+DIM*0+ZZ];
 209             jx1              = x[j_coord_offset+DIM*1+XX];
 210             jy1              = x[j_coord_offset+DIM*1+YY];
 211             jz1              = x[j_coord_offset+DIM*1+ZZ];
 212             jx2              = x[j_coord_offset+DIM*2+XX];
 213             jy2              = x[j_coord_offset+DIM*2+YY];
 214             jz2              = x[j_coord_offset+DIM*2+ZZ];
 215             jx3              = x[j_coord_offset+DIM*3+XX];
 216             jy3              = x[j_coord_offset+DIM*3+YY];
 217             jz3              = x[j_coord_offset+DIM*3+ZZ];
 218
 219             /* Calculate displacement vector */
 220             dx00             = ix0 - jx0;
 221             dy00             = iy0 - jy0;
 222             dz00             = iz0 - jz0;
 223             dx11             = ix1 - jx1;
 224             dy11             = iy1 - jy1;
 225             dz11             = iz1 - jz1;
 226             dx12             = ix1 - jx2;
 227             dy12             = iy1 - jy2;
 228             dz12             = iz1 - jz2;
 229             dx13             = ix1 - jx3;
 230             dy13             = iy1 - jy3;
 231             dz13             = iz1 - jz3;
 232             dx21             = ix2 - jx1;
 233             dy21             = iy2 - jy1;
 234             dz21             = iz2 - jz1;
 235             dx22             = ix2 - jx2;
 236             dy22             = iy2 - jy2;
 237             dz22             = iz2 - jz2;
 238             dx23             = ix2 - jx3;
 239             dy23             = iy2 - jy3;
 240             dz23             = iz2 - jz3;
 241             dx31             = ix3 - jx1;
 242             dy31             = iy3 - jy1;
 243             dz31             = iz3 - jz1;
 244             dx32             = ix3 - jx2;
 245             dy32             = iy3 - jy2;
 246             dz32             = iz3 - jz2;
 247             dx33             = ix3 - jx3;
 248             dy33             = iy3 - jy3;
 249             dz33             = iz3 - jz3;
 250
 251             /* Calculate squared distance and things based on it */
 252             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 253             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 254             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 255             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 256             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 257             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 258             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 259             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 260             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 261             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 262
 263             rinv00           = gmx_invsqrt(rsq00);
 264             rinv11           = gmx_invsqrt(rsq11);
 265             rinv12           = gmx_invsqrt(rsq12);
 266             rinv13           = gmx_invsqrt(rsq13);
 267             rinv21           = gmx_invsqrt(rsq21);
 268             rinv22           = gmx_invsqrt(rsq22);
 269             rinv23           = gmx_invsqrt(rsq23);
 270             rinv31           = gmx_invsqrt(rsq31);
 271             rinv32           = gmx_invsqrt(rsq32);
 272             rinv33           = gmx_invsqrt(rsq33);
 273
 274             rinvsq00         = rinv00*rinv00;
 275             rinvsq11         = rinv11*rinv11;
 276             rinvsq12         = rinv12*rinv12;
 277             rinvsq13         = rinv13*rinv13;
 278             rinvsq21         = rinv21*rinv21;
 279             rinvsq22         = rinv22*rinv22;
 280             rinvsq23         = rinv23*rinv23;
 281             rinvsq31         = rinv31*rinv31;
 282             rinvsq32         = rinv32*rinv32;
 283             rinvsq33         = rinv33*rinv33;
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             r00              = rsq00*rinv00;
 290
 291             /* BUCKINGHAM DISPERSION/REPULSION */
 292             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 293             vvdw6            = c6_00*rinvsix;
 294             br               = cexp2_00*r00;
 295             vvdwexp          = cexp1_00*exp(-br);
 296             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 297             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 298
 299             /* Update potential sums from outer loop */
 300             vvdwsum         += vvdw;
 301
 302             fscal            = fvdw;
 303
 304             /* Calculate temporary vectorial force */
 305             tx               = fscal*dx00;
 306             ty               = fscal*dy00;
 307             tz               = fscal*dz00;
 308
 309             /* Update vectorial force */
 310             fix0            += tx;
 311             fiy0            += ty;
 312             fiz0            += tz;
 313             f[j_coord_offset+DIM*0+XX] -= tx;
 314             f[j_coord_offset+DIM*0+YY] -= ty;
 315             f[j_coord_offset+DIM*0+ZZ] -= tz;
 316
 317             /**************************
 318              * CALCULATE INTERACTIONS *
 319              **************************/
 320
 321             /* REACTION-FIELD ELECTROSTATICS */
 322             velec            = qq11*(rinv11+krf*rsq11-crf);
 323             felec            = qq11*(rinv11*rinvsq11-krf2);
 324
 325             /* Update potential sums from outer loop */
 326             velecsum        += velec;
 327
 328             fscal            = felec;
 329
 330             /* Calculate temporary vectorial force */
 331             tx               = fscal*dx11;
 332             ty               = fscal*dy11;
 333             tz               = fscal*dz11;
 334
 335             /* Update vectorial force */
 336             fix1            += tx;
 337             fiy1            += ty;
 338             fiz1            += tz;
 339             f[j_coord_offset+DIM*1+XX] -= tx;
 340             f[j_coord_offset+DIM*1+YY] -= ty;
 341             f[j_coord_offset+DIM*1+ZZ] -= tz;
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             /* REACTION-FIELD ELECTROSTATICS */
 348             velec            = qq12*(rinv12+krf*rsq12-crf);
 349             felec            = qq12*(rinv12*rinvsq12-krf2);
 350
 351             /* Update potential sums from outer loop */
 352             velecsum        += velec;
 353
 354             fscal            = felec;
 355
 356             /* Calculate temporary vectorial force */
 357             tx               = fscal*dx12;
 358             ty               = fscal*dy12;
 359             tz               = fscal*dz12;
 360
 361             /* Update vectorial force */
 362             fix1            += tx;
 363             fiy1            += ty;
 364             fiz1            += tz;
 365             f[j_coord_offset+DIM*2+XX] -= tx;
 366             f[j_coord_offset+DIM*2+YY] -= ty;
 367             f[j_coord_offset+DIM*2+ZZ] -= tz;
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             /* REACTION-FIELD ELECTROSTATICS */
 374             velec            = qq13*(rinv13+krf*rsq13-crf);
 375             felec            = qq13*(rinv13*rinvsq13-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*dx13;
 384             ty               = fscal*dy13;
 385             tz               = fscal*dz13;
 386
 387             /* Update vectorial force */
 388             fix1            += tx;
 389             fiy1            += ty;
 390             fiz1            += tz;
 391             f[j_coord_offset+DIM*3+XX] -= tx;
 392             f[j_coord_offset+DIM*3+YY] -= ty;
 393             f[j_coord_offset+DIM*3+ZZ] -= tz;
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             /* REACTION-FIELD ELECTROSTATICS */
 400             velec            = qq21*(rinv21+krf*rsq21-crf);
 401             felec            = qq21*(rinv21*rinvsq21-krf2);
 402
 403             /* Update potential sums from outer loop */
 404             velecsum        += velec;
 405
 406             fscal            = felec;
 407
 408             /* Calculate temporary vectorial force */
 409             tx               = fscal*dx21;
 410             ty               = fscal*dy21;
 411             tz               = fscal*dz21;
 412
 413             /* Update vectorial force */
 414             fix2            += tx;
 415             fiy2            += ty;
 416             fiz2            += tz;
 417             f[j_coord_offset+DIM*1+XX] -= tx;
 418             f[j_coord_offset+DIM*1+YY] -= ty;
 419             f[j_coord_offset+DIM*1+ZZ] -= tz;
 420
 421             /**************************
 422              * CALCULATE INTERACTIONS *
 423              **************************/
 424
 425             /* REACTION-FIELD ELECTROSTATICS */
 426             velec            = qq22*(rinv22+krf*rsq22-crf);
 427             felec            = qq22*(rinv22*rinvsq22-krf2);
 428
 429             /* Update potential sums from outer loop */
 430             velecsum        += velec;
 431
 432             fscal            = felec;
 433
 434             /* Calculate temporary vectorial force */
 435             tx               = fscal*dx22;
 436             ty               = fscal*dy22;
 437             tz               = fscal*dz22;
 438
 439             /* Update vectorial force */
 440             fix2            += tx;
 441             fiy2            += ty;
 442             fiz2            += tz;
 443             f[j_coord_offset+DIM*2+XX] -= tx;
 444             f[j_coord_offset+DIM*2+YY] -= ty;
 445             f[j_coord_offset+DIM*2+ZZ] -= tz;
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             /* REACTION-FIELD ELECTROSTATICS */
 452             velec            = qq23*(rinv23+krf*rsq23-crf);
 453             felec            = qq23*(rinv23*rinvsq23-krf2);
 454
 455             /* Update potential sums from outer loop */
 456             velecsum        += velec;
 457
 458             fscal            = felec;
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = fscal*dx23;
 462             ty               = fscal*dy23;
 463             tz               = fscal*dz23;
 464
 465             /* Update vectorial force */
 466             fix2            += tx;
 467             fiy2            += ty;
 468             fiz2            += tz;
 469             f[j_coord_offset+DIM*3+XX] -= tx;
 470             f[j_coord_offset+DIM*3+YY] -= ty;
 471             f[j_coord_offset+DIM*3+ZZ] -= tz;
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             /* REACTION-FIELD ELECTROSTATICS */
 478             velec            = qq31*(rinv31+krf*rsq31-crf);
 479             felec            = qq31*(rinv31*rinvsq31-krf2);
 480
 481             /* Update potential sums from outer loop */
 482             velecsum        += velec;
 483
 484             fscal            = felec;
 485
 486             /* Calculate temporary vectorial force */
 487             tx               = fscal*dx31;
 488             ty               = fscal*dy31;
 489             tz               = fscal*dz31;
 490
 491             /* Update vectorial force */
 492             fix3            += tx;
 493             fiy3            += ty;
 494             fiz3            += tz;
 495             f[j_coord_offset+DIM*1+XX] -= tx;
 496             f[j_coord_offset+DIM*1+YY] -= ty;
 497             f[j_coord_offset+DIM*1+ZZ] -= tz;
 498
 499             /**************************
 500              * CALCULATE INTERACTIONS *
 501              **************************/
 502
 503             /* REACTION-FIELD ELECTROSTATICS */
 504             velec            = qq32*(rinv32+krf*rsq32-crf);
 505             felec            = qq32*(rinv32*rinvsq32-krf2);
 506
 507             /* Update potential sums from outer loop */
 508             velecsum        += velec;
 509
 510             fscal            = felec;
 511
 512             /* Calculate temporary vectorial force */
 513             tx               = fscal*dx32;
 514             ty               = fscal*dy32;
 515             tz               = fscal*dz32;
 516
 517             /* Update vectorial force */
 518             fix3            += tx;
 519             fiy3            += ty;
 520             fiz3            += tz;
 521             f[j_coord_offset+DIM*2+XX] -= tx;
 522             f[j_coord_offset+DIM*2+YY] -= ty;
 523             f[j_coord_offset+DIM*2+ZZ] -= tz;
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             /* REACTION-FIELD ELECTROSTATICS */
 530             velec            = qq33*(rinv33+krf*rsq33-crf);
 531             felec            = qq33*(rinv33*rinvsq33-krf2);
 532
 533             /* Update potential sums from outer loop */
 534             velecsum        += velec;
 535
 536             fscal            = felec;
 537
 538             /* Calculate temporary vectorial force */
 539             tx               = fscal*dx33;
 540             ty               = fscal*dy33;
 541             tz               = fscal*dz33;
 542
 543             /* Update vectorial force */
 544             fix3            += tx;
 545             fiy3            += ty;
 546             fiz3            += tz;
 547             f[j_coord_offset+DIM*3+XX] -= tx;
 548             f[j_coord_offset+DIM*3+YY] -= ty;
 549             f[j_coord_offset+DIM*3+ZZ] -= tz;
 550
 551             /* Inner loop uses 340 flops */
 552         }
 553         /* End of innermost loop */
 554
 555         tx = ty = tz = 0;
 556         f[i_coord_offset+DIM*0+XX] += fix0;
 557         f[i_coord_offset+DIM*0+YY] += fiy0;
 558         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 559         tx                         += fix0;
 560         ty                         += fiy0;
 561         tz                         += fiz0;
 562         f[i_coord_offset+DIM*1+XX] += fix1;
 563         f[i_coord_offset+DIM*1+YY] += fiy1;
 564         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 565         tx                         += fix1;
 566         ty                         += fiy1;
 567         tz                         += fiz1;
 568         f[i_coord_offset+DIM*2+XX] += fix2;
 569         f[i_coord_offset+DIM*2+YY] += fiy2;
 570         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 571         tx                         += fix2;
 572         ty                         += fiy2;
 573         tz                         += fiz2;
 574         f[i_coord_offset+DIM*3+XX] += fix3;
 575         f[i_coord_offset+DIM*3+YY] += fiy3;
 576         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 577         tx                         += fix3;
 578         ty                         += fiy3;
 579         tz                         += fiz3;
 580         fshift[i_shift_offset+XX]  += tx;
 581         fshift[i_shift_offset+YY]  += ty;
 582         fshift[i_shift_offset+ZZ]  += tz;
 583
 584         ggid                        = gid[iidx];
 585         /* Update potential energies */
 586         kernel_data->energygrp_elec[ggid] += velecsum;
 587         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 588
 589         /* Increment number of inner iterations */
 590         inneriter                  += j_index_end - j_index_start;
 591
 592         /* Outer loop uses 41 flops */
 593     }
 594
 595     /* Increment number of outer iterations */
 596     outeriter        += nri;
 597
 598     /* Update outer/inner flops */
 599
 600     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*340);
 601 }
 602 /*
 603  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW4W4_F_c
 604  * Electrostatics interaction: ReactionField
 605  * VdW interaction:            Buckingham
 606  * Geometry:                   Water4-Water4
 607  * Calculate force/pot:        Force
 608  */
 609 void
 610 nb_kernel_ElecRF_VdwBham_GeomW4W4_F_c
 611                     (t_nblist                    * gmx_restrict       nlist,
 612                      rvec                        * gmx_restrict          xx,
 613                      rvec                        * gmx_restrict          ff,
 614                      t_forcerec                  * gmx_restrict          fr,
 615                      t_mdatoms                   * gmx_restrict     mdatoms,
 616                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 617                      t_nrnb                      * gmx_restrict        nrnb)
 618 {
 619     int              i_shift_offset,i_coord_offset,j_coord_offset;
 620     int              j_index_start,j_index_end;
 621     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 622     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 623     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 624     real             *shiftvec,*fshift,*x,*f;
 625     int              vdwioffset0;
 626     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 627     int              vdwioffset1;
 628     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 629     int              vdwioffset2;
 630     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 631     int              vdwioffset3;
 632     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 633     int              vdwjidx0;
 634     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 635     int              vdwjidx1;
 636     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 637     int              vdwjidx2;
 638     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 639     int              vdwjidx3;
 640     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 641     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 642     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 643     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 644     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 645     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 646     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 647     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 648     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 649     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 650     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 651     real             velec,felec,velecsum,facel,crf,krf,krf2;
 652     real             *charge;
 653     int              nvdwtype;
 654     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 655     int              *vdwtype;
 656     real             *vdwparam;
 657
 658     x                = xx[0];
 659     f                = ff[0];
 660
 661     nri              = nlist->nri;
 662     iinr             = nlist->iinr;
 663     jindex           = nlist->jindex;
 664     jjnr             = nlist->jjnr;
 665     shiftidx         = nlist->shift;
 666     gid              = nlist->gid;
 667     shiftvec         = fr->shift_vec[0];
 668     fshift           = fr->fshift[0];
 669     facel            = fr->epsfac;
 670     charge           = mdatoms->chargeA;
 671     krf              = fr->ic->k_rf;
 672     krf2             = krf*2.0;
 673     crf              = fr->ic->c_rf;
 674     nvdwtype         = fr->ntype;
 675     vdwparam         = fr->nbfp;
 676     vdwtype          = mdatoms->typeA;
 677
 678     /* Setup water-specific parameters */
 679     inr              = nlist->iinr[0];
 680     iq1              = facel*charge[inr+1];
 681     iq2              = facel*charge[inr+2];
 682     iq3              = facel*charge[inr+3];
 683     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 684
 685     jq1              = charge[inr+1];
 686     jq2              = charge[inr+2];
 687     jq3              = charge[inr+3];
 688     vdwjidx0         = 3*vdwtype[inr+0];
 689     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 690     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 691     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 692     qq11             = iq1*jq1;
 693     qq12             = iq1*jq2;
 694     qq13             = iq1*jq3;
 695     qq21             = iq2*jq1;
 696     qq22             = iq2*jq2;
 697     qq23             = iq2*jq3;
 698     qq31             = iq3*jq1;
 699     qq32             = iq3*jq2;
 700     qq33             = iq3*jq3;
 701
 702     outeriter        = 0;
 703     inneriter        = 0;
 704
 705     /* Start outer loop over neighborlists */
 706     for(iidx=0; iidx<nri; iidx++)
 707     {
 708         /* Load shift vector for this list */
 709         i_shift_offset   = DIM*shiftidx[iidx];
 710         shX              = shiftvec[i_shift_offset+XX];
 711         shY              = shiftvec[i_shift_offset+YY];
 712         shZ              = shiftvec[i_shift_offset+ZZ];
 713
 714         /* Load limits for loop over neighbors */
 715         j_index_start    = jindex[iidx];
 716         j_index_end      = jindex[iidx+1];
 717
 718         /* Get outer coordinate index */
 719         inr              = iinr[iidx];
 720         i_coord_offset   = DIM*inr;
 721
 722         /* Load i particle coords and add shift vector */
 723         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 724         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 725         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 726         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 727         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 728         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 729         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 730         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 731         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 732         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 733         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 734         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 735
 736         fix0             = 0.0;
 737         fiy0             = 0.0;
 738         fiz0             = 0.0;
 739         fix1             = 0.0;
 740         fiy1             = 0.0;
 741         fiz1             = 0.0;
 742         fix2             = 0.0;
 743         fiy2             = 0.0;
 744         fiz2             = 0.0;
 745         fix3             = 0.0;
 746         fiy3             = 0.0;
 747         fiz3             = 0.0;
 748
 749         /* Start inner kernel loop */
 750         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 751         {
 752             /* Get j neighbor index, and coordinate index */
 753             jnr              = jjnr[jidx];
 754             j_coord_offset   = DIM*jnr;
 755
 756             /* load j atom coordinates */
 757             jx0              = x[j_coord_offset+DIM*0+XX];
 758             jy0              = x[j_coord_offset+DIM*0+YY];
 759             jz0              = x[j_coord_offset+DIM*0+ZZ];
 760             jx1              = x[j_coord_offset+DIM*1+XX];
 761             jy1              = x[j_coord_offset+DIM*1+YY];
 762             jz1              = x[j_coord_offset+DIM*1+ZZ];
 763             jx2              = x[j_coord_offset+DIM*2+XX];
 764             jy2              = x[j_coord_offset+DIM*2+YY];
 765             jz2              = x[j_coord_offset+DIM*2+ZZ];
 766             jx3              = x[j_coord_offset+DIM*3+XX];
 767             jy3              = x[j_coord_offset+DIM*3+YY];
 768             jz3              = x[j_coord_offset+DIM*3+ZZ];
 769
 770             /* Calculate displacement vector */
 771             dx00             = ix0 - jx0;
 772             dy00             = iy0 - jy0;
 773             dz00             = iz0 - jz0;
 774             dx11             = ix1 - jx1;
 775             dy11             = iy1 - jy1;
 776             dz11             = iz1 - jz1;
 777             dx12             = ix1 - jx2;
 778             dy12             = iy1 - jy2;
 779             dz12             = iz1 - jz2;
 780             dx13             = ix1 - jx3;
 781             dy13             = iy1 - jy3;
 782             dz13             = iz1 - jz3;
 783             dx21             = ix2 - jx1;
 784             dy21             = iy2 - jy1;
 785             dz21             = iz2 - jz1;
 786             dx22             = ix2 - jx2;
 787             dy22             = iy2 - jy2;
 788             dz22             = iz2 - jz2;
 789             dx23             = ix2 - jx3;
 790             dy23             = iy2 - jy3;
 791             dz23             = iz2 - jz3;
 792             dx31             = ix3 - jx1;
 793             dy31             = iy3 - jy1;
 794             dz31             = iz3 - jz1;
 795             dx32             = ix3 - jx2;
 796             dy32             = iy3 - jy2;
 797             dz32             = iz3 - jz2;
 798             dx33             = ix3 - jx3;
 799             dy33             = iy3 - jy3;
 800             dz33             = iz3 - jz3;
 801
 802             /* Calculate squared distance and things based on it */
 803             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 804             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 805             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 806             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 807             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 808             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 809             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 810             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 811             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 812             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 813
 814             rinv00           = gmx_invsqrt(rsq00);
 815             rinv11           = gmx_invsqrt(rsq11);
 816             rinv12           = gmx_invsqrt(rsq12);
 817             rinv13           = gmx_invsqrt(rsq13);
 818             rinv21           = gmx_invsqrt(rsq21);
 819             rinv22           = gmx_invsqrt(rsq22);
 820             rinv23           = gmx_invsqrt(rsq23);
 821             rinv31           = gmx_invsqrt(rsq31);
 822             rinv32           = gmx_invsqrt(rsq32);
 823             rinv33           = gmx_invsqrt(rsq33);
 824
 825             rinvsq00         = rinv00*rinv00;
 826             rinvsq11         = rinv11*rinv11;
 827             rinvsq12         = rinv12*rinv12;
 828             rinvsq13         = rinv13*rinv13;
 829             rinvsq21         = rinv21*rinv21;
 830             rinvsq22         = rinv22*rinv22;
 831             rinvsq23         = rinv23*rinv23;
 832             rinvsq31         = rinv31*rinv31;
 833             rinvsq32         = rinv32*rinv32;
 834             rinvsq33         = rinv33*rinv33;
 835
 836             /**************************
 837              * CALCULATE INTERACTIONS *
 838              **************************/
 839
 840             r00              = rsq00*rinv00;
 841
 842             /* BUCKINGHAM DISPERSION/REPULSION */
 843             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 844             vvdw6            = c6_00*rinvsix;
 845             br               = cexp2_00*r00;
 846             vvdwexp          = cexp1_00*exp(-br);
 847             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 848
 849             fscal            = fvdw;
 850
 851             /* Calculate temporary vectorial force */
 852             tx               = fscal*dx00;
 853             ty               = fscal*dy00;
 854             tz               = fscal*dz00;
 855
 856             /* Update vectorial force */
 857             fix0            += tx;
 858             fiy0            += ty;
 859             fiz0            += tz;
 860             f[j_coord_offset+DIM*0+XX] -= tx;
 861             f[j_coord_offset+DIM*0+YY] -= ty;
 862             f[j_coord_offset+DIM*0+ZZ] -= tz;
 863
 864             /**************************
 865              * CALCULATE INTERACTIONS *
 866              **************************/
 867
 868             /* REACTION-FIELD ELECTROSTATICS */
 869             felec            = qq11*(rinv11*rinvsq11-krf2);
 870
 871             fscal            = felec;
 872
 873             /* Calculate temporary vectorial force */
 874             tx               = fscal*dx11;
 875             ty               = fscal*dy11;
 876             tz               = fscal*dz11;
 877
 878             /* Update vectorial force */
 879             fix1            += tx;
 880             fiy1            += ty;
 881             fiz1            += tz;
 882             f[j_coord_offset+DIM*1+XX] -= tx;
 883             f[j_coord_offset+DIM*1+YY] -= ty;
 884             f[j_coord_offset+DIM*1+ZZ] -= tz;
 885
 886             /**************************
 887              * CALCULATE INTERACTIONS *
 888              **************************/
 889
 890             /* REACTION-FIELD ELECTROSTATICS */
 891             felec            = qq12*(rinv12*rinvsq12-krf2);
 892
 893             fscal            = felec;
 894
 895             /* Calculate temporary vectorial force */
 896             tx               = fscal*dx12;
 897             ty               = fscal*dy12;
 898             tz               = fscal*dz12;
 899
 900             /* Update vectorial force */
 901             fix1            += tx;
 902             fiy1            += ty;
 903             fiz1            += tz;
 904             f[j_coord_offset+DIM*2+XX] -= tx;
 905             f[j_coord_offset+DIM*2+YY] -= ty;
 906             f[j_coord_offset+DIM*2+ZZ] -= tz;
 907
 908             /**************************
 909              * CALCULATE INTERACTIONS *
 910              **************************/
 911
 912             /* REACTION-FIELD ELECTROSTATICS */
 913             felec            = qq13*(rinv13*rinvsq13-krf2);
 914
 915             fscal            = felec;
 916
 917             /* Calculate temporary vectorial force */
 918             tx               = fscal*dx13;
 919             ty               = fscal*dy13;
 920             tz               = fscal*dz13;
 921
 922             /* Update vectorial force */
 923             fix1            += tx;
 924             fiy1            += ty;
 925             fiz1            += tz;
 926             f[j_coord_offset+DIM*3+XX] -= tx;
 927             f[j_coord_offset+DIM*3+YY] -= ty;
 928             f[j_coord_offset+DIM*3+ZZ] -= tz;
 929
 930             /**************************
 931              * CALCULATE INTERACTIONS *
 932              **************************/
 933
 934             /* REACTION-FIELD ELECTROSTATICS */
 935             felec            = qq21*(rinv21*rinvsq21-krf2);
 936
 937             fscal            = felec;
 938
 939             /* Calculate temporary vectorial force */
 940             tx               = fscal*dx21;
 941             ty               = fscal*dy21;
 942             tz               = fscal*dz21;
 943
 944             /* Update vectorial force */
 945             fix2            += tx;
 946             fiy2            += ty;
 947             fiz2            += tz;
 948             f[j_coord_offset+DIM*1+XX] -= tx;
 949             f[j_coord_offset+DIM*1+YY] -= ty;
 950             f[j_coord_offset+DIM*1+ZZ] -= tz;
 951
 952             /**************************
 953              * CALCULATE INTERACTIONS *
 954              **************************/
 955
 956             /* REACTION-FIELD ELECTROSTATICS */
 957             felec            = qq22*(rinv22*rinvsq22-krf2);
 958
 959             fscal            = felec;
 960
 961             /* Calculate temporary vectorial force */
 962             tx               = fscal*dx22;
 963             ty               = fscal*dy22;
 964             tz               = fscal*dz22;
 965
 966             /* Update vectorial force */
 967             fix2            += tx;
 968             fiy2            += ty;
 969             fiz2            += tz;
 970             f[j_coord_offset+DIM*2+XX] -= tx;
 971             f[j_coord_offset+DIM*2+YY] -= ty;
 972             f[j_coord_offset+DIM*2+ZZ] -= tz;
 973
 974             /**************************
 975              * CALCULATE INTERACTIONS *
 976              **************************/
 977
 978             /* REACTION-FIELD ELECTROSTATICS */
 979             felec            = qq23*(rinv23*rinvsq23-krf2);
 980
 981             fscal            = felec;
 982
 983             /* Calculate temporary vectorial force */
 984             tx               = fscal*dx23;
 985             ty               = fscal*dy23;
 986             tz               = fscal*dz23;
 987
 988             /* Update vectorial force */
 989             fix2            += tx;
 990             fiy2            += ty;
 991             fiz2            += tz;
 992             f[j_coord_offset+DIM*3+XX] -= tx;
 993             f[j_coord_offset+DIM*3+YY] -= ty;
 994             f[j_coord_offset+DIM*3+ZZ] -= tz;
 995
 996             /**************************
 997              * CALCULATE INTERACTIONS *
 998              **************************/
 999
1000             /* REACTION-FIELD ELECTROSTATICS */
1001             felec            = qq31*(rinv31*rinvsq31-krf2);
1002
1003             fscal            = felec;
1004
1005             /* Calculate temporary vectorial force */
1006             tx               = fscal*dx31;
1007             ty               = fscal*dy31;
1008             tz               = fscal*dz31;
1009
1010             /* Update vectorial force */
1011             fix3            += tx;
1012             fiy3            += ty;
1013             fiz3            += tz;
1014             f[j_coord_offset+DIM*1+XX] -= tx;
1015             f[j_coord_offset+DIM*1+YY] -= ty;
1016             f[j_coord_offset+DIM*1+ZZ] -= tz;
1017
1018             /**************************
1019              * CALCULATE INTERACTIONS *
1020              **************************/
1021
1022             /* REACTION-FIELD ELECTROSTATICS */
1023             felec            = qq32*(rinv32*rinvsq32-krf2);
1024
1025             fscal            = felec;
1026
1027             /* Calculate temporary vectorial force */
1028             tx               = fscal*dx32;
1029             ty               = fscal*dy32;
1030             tz               = fscal*dz32;
1031
1032             /* Update vectorial force */
1033             fix3            += tx;
1034             fiy3            += ty;
1035             fiz3            += tz;
1036             f[j_coord_offset+DIM*2+XX] -= tx;
1037             f[j_coord_offset+DIM*2+YY] -= ty;
1038             f[j_coord_offset+DIM*2+ZZ] -= tz;
1039
1040             /**************************
1041              * CALCULATE INTERACTIONS *
1042              **************************/
1043
1044             /* REACTION-FIELD ELECTROSTATICS */
1045             felec            = qq33*(rinv33*rinvsq33-krf2);
1046
1047             fscal            = felec;
1048
1049             /* Calculate temporary vectorial force */
1050             tx               = fscal*dx33;
1051             ty               = fscal*dy33;
1052             tz               = fscal*dz33;
1053
1054             /* Update vectorial force */
1055             fix3            += tx;
1056             fiy3            += ty;
1057             fiz3            += tz;
1058             f[j_coord_offset+DIM*3+XX] -= tx;
1059             f[j_coord_offset+DIM*3+YY] -= ty;
1060             f[j_coord_offset+DIM*3+ZZ] -= tz;
1061
1062             /* Inner loop uses 292 flops */
1063         }
1064         /* End of innermost loop */
1065
1066         tx = ty = tz = 0;
1067         f[i_coord_offset+DIM*0+XX] += fix0;
1068         f[i_coord_offset+DIM*0+YY] += fiy0;
1069         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1070         tx                         += fix0;
1071         ty                         += fiy0;
1072         tz                         += fiz0;
1073         f[i_coord_offset+DIM*1+XX] += fix1;
1074         f[i_coord_offset+DIM*1+YY] += fiy1;
1075         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1076         tx                         += fix1;
1077         ty                         += fiy1;
1078         tz                         += fiz1;
1079         f[i_coord_offset+DIM*2+XX] += fix2;
1080         f[i_coord_offset+DIM*2+YY] += fiy2;
1081         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1082         tx                         += fix2;
1083         ty                         += fiy2;
1084         tz                         += fiz2;
1085         f[i_coord_offset+DIM*3+XX] += fix3;
1086         f[i_coord_offset+DIM*3+YY] += fiy3;
1087         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1088         tx                         += fix3;
1089         ty                         += fiy3;
1090         tz                         += fiz3;
1091         fshift[i_shift_offset+XX]  += tx;
1092         fshift[i_shift_offset+YY]  += ty;
1093         fshift[i_shift_offset+ZZ]  += tz;
1094
1095         /* Increment number of inner iterations */
1096         inneriter                  += j_index_end - j_index_start;
1097
1098         /* Outer loop uses 39 flops */
1099     }
1100
1101     /* Increment number of outer iterations */
1102     outeriter        += nri;
1103
1104     /* Update outer/inner flops */
1105
1106     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*292);
1107 }