src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwBham_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_ElecRF_VdwBham_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_ElecRF_VdwBham_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
  89     x                = xx[0];
  90     f                = ff[0];
  91
  92     nri              = nlist->nri;
  93     iinr             = nlist->iinr;
  94     jindex           = nlist->jindex;
  95     jjnr             = nlist->jjnr;
  96     shiftidx         = nlist->shift;
  97     gid              = nlist->gid;
  98     shiftvec         = fr->shift_vec[0];
  99     fshift           = fr->fshift[0];
 100     facel            = fr->epsfac;
 101     charge           = mdatoms->chargeA;
 102     krf              = fr->ic->k_rf;
 103     krf2             = krf*2.0;
 104     crf              = fr->ic->c_rf;
 105     nvdwtype         = fr->ntype;
 106     vdwparam         = fr->nbfp;
 107     vdwtype          = mdatoms->typeA;
 108
 109     /* Setup water-specific parameters */
 110     inr              = nlist->iinr[0];
 111     iq1              = facel*charge[inr+1];
 112     iq2              = facel*charge[inr+2];
 113     iq3              = facel*charge[inr+3];
 114     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 115
 116     jq1              = charge[inr+1];
 117     jq2              = charge[inr+2];
 118     jq3              = charge[inr+3];
 119     vdwjidx0         = 3*vdwtype[inr+0];
 120     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 121     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 122     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 123     qq11             = iq1*jq1;
 124     qq12             = iq1*jq2;
 125     qq13             = iq1*jq3;
 126     qq21             = iq2*jq1;
 127     qq22             = iq2*jq2;
 128     qq23             = iq2*jq3;
 129     qq31             = iq3*jq1;
 130     qq32             = iq3*jq2;
 131     qq33             = iq3*jq3;
 132
 133     outeriter        = 0;
 134     inneriter        = 0;
 135
 136     /* Start outer loop over neighborlists */
 137     for(iidx=0; iidx<nri; iidx++)
 138     {
 139         /* Load shift vector for this list */
 140         i_shift_offset   = DIM*shiftidx[iidx];
 141         shX              = shiftvec[i_shift_offset+XX];
 142         shY              = shiftvec[i_shift_offset+YY];
 143         shZ              = shiftvec[i_shift_offset+ZZ];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 155         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 156         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 157         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 158         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 159         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 160         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 161         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 162         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 163         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 164         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 165         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 166
 167         fix0             = 0.0;
 168         fiy0             = 0.0;
 169         fiz0             = 0.0;
 170         fix1             = 0.0;
 171         fiy1             = 0.0;
 172         fiz1             = 0.0;
 173         fix2             = 0.0;
 174         fiy2             = 0.0;
 175         fiz2             = 0.0;
 176         fix3             = 0.0;
 177         fiy3             = 0.0;
 178         fiz3             = 0.0;
 179
 180         /* Reset potential sums */
 181         velecsum         = 0.0;
 182         vvdwsum          = 0.0;
 183
 184         /* Start inner kernel loop */
 185         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 186         {
 187             /* Get j neighbor index, and coordinate index */
 188             jnr              = jjnr[jidx];
 189             j_coord_offset   = DIM*jnr;
 190
 191             /* load j atom coordinates */
 192             jx0              = x[j_coord_offset+DIM*0+XX];
 193             jy0              = x[j_coord_offset+DIM*0+YY];
 194             jz0              = x[j_coord_offset+DIM*0+ZZ];
 195             jx1              = x[j_coord_offset+DIM*1+XX];
 196             jy1              = x[j_coord_offset+DIM*1+YY];
 197             jz1              = x[j_coord_offset+DIM*1+ZZ];
 198             jx2              = x[j_coord_offset+DIM*2+XX];
 199             jy2              = x[j_coord_offset+DIM*2+YY];
 200             jz2              = x[j_coord_offset+DIM*2+ZZ];
 201             jx3              = x[j_coord_offset+DIM*3+XX];
 202             jy3              = x[j_coord_offset+DIM*3+YY];
 203             jz3              = x[j_coord_offset+DIM*3+ZZ];
 204
 205             /* Calculate displacement vector */
 206             dx00             = ix0 - jx0;
 207             dy00             = iy0 - jy0;
 208             dz00             = iz0 - jz0;
 209             dx11             = ix1 - jx1;
 210             dy11             = iy1 - jy1;
 211             dz11             = iz1 - jz1;
 212             dx12             = ix1 - jx2;
 213             dy12             = iy1 - jy2;
 214             dz12             = iz1 - jz2;
 215             dx13             = ix1 - jx3;
 216             dy13             = iy1 - jy3;
 217             dz13             = iz1 - jz3;
 218             dx21             = ix2 - jx1;
 219             dy21             = iy2 - jy1;
 220             dz21             = iz2 - jz1;
 221             dx22             = ix2 - jx2;
 222             dy22             = iy2 - jy2;
 223             dz22             = iz2 - jz2;
 224             dx23             = ix2 - jx3;
 225             dy23             = iy2 - jy3;
 226             dz23             = iz2 - jz3;
 227             dx31             = ix3 - jx1;
 228             dy31             = iy3 - jy1;
 229             dz31             = iz3 - jz1;
 230             dx32             = ix3 - jx2;
 231             dy32             = iy3 - jy2;
 232             dz32             = iz3 - jz2;
 233             dx33             = ix3 - jx3;
 234             dy33             = iy3 - jy3;
 235             dz33             = iz3 - jz3;
 236
 237             /* Calculate squared distance and things based on it */
 238             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 239             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 240             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 241             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 242             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 243             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 244             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 245             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 246             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 247             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 248
 249             rinv00           = gmx_invsqrt(rsq00);
 250             rinv11           = gmx_invsqrt(rsq11);
 251             rinv12           = gmx_invsqrt(rsq12);
 252             rinv13           = gmx_invsqrt(rsq13);
 253             rinv21           = gmx_invsqrt(rsq21);
 254             rinv22           = gmx_invsqrt(rsq22);
 255             rinv23           = gmx_invsqrt(rsq23);
 256             rinv31           = gmx_invsqrt(rsq31);
 257             rinv32           = gmx_invsqrt(rsq32);
 258             rinv33           = gmx_invsqrt(rsq33);
 259
 260             rinvsq00         = rinv00*rinv00;
 261             rinvsq11         = rinv11*rinv11;
 262             rinvsq12         = rinv12*rinv12;
 263             rinvsq13         = rinv13*rinv13;
 264             rinvsq21         = rinv21*rinv21;
 265             rinvsq22         = rinv22*rinv22;
 266             rinvsq23         = rinv23*rinv23;
 267             rinvsq31         = rinv31*rinv31;
 268             rinvsq32         = rinv32*rinv32;
 269             rinvsq33         = rinv33*rinv33;
 270
 271             /**************************
 272              * CALCULATE INTERACTIONS *
 273              **************************/
 274
 275             r00              = rsq00*rinv00;
 276
 277             /* BUCKINGHAM DISPERSION/REPULSION */
 278             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 279             vvdw6            = c6_00*rinvsix;
 280             br               = cexp2_00*r00;
 281             vvdwexp          = cexp1_00*exp(-br);
 282             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 283             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 284
 285             /* Update potential sums from outer loop */
 286             vvdwsum         += vvdw;
 287
 288             fscal            = fvdw;
 289
 290             /* Calculate temporary vectorial force */
 291             tx               = fscal*dx00;
 292             ty               = fscal*dy00;
 293             tz               = fscal*dz00;
 294
 295             /* Update vectorial force */
 296             fix0            += tx;
 297             fiy0            += ty;
 298             fiz0            += tz;
 299             f[j_coord_offset+DIM*0+XX] -= tx;
 300             f[j_coord_offset+DIM*0+YY] -= ty;
 301             f[j_coord_offset+DIM*0+ZZ] -= tz;
 302
 303             /**************************
 304              * CALCULATE INTERACTIONS *
 305              **************************/
 306
 307             /* REACTION-FIELD ELECTROSTATICS */
 308             velec            = qq11*(rinv11+krf*rsq11-crf);
 309             felec            = qq11*(rinv11*rinvsq11-krf2);
 310
 311             /* Update potential sums from outer loop */
 312             velecsum        += velec;
 313
 314             fscal            = felec;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = fscal*dx11;
 318             ty               = fscal*dy11;
 319             tz               = fscal*dz11;
 320
 321             /* Update vectorial force */
 322             fix1            += tx;
 323             fiy1            += ty;
 324             fiz1            += tz;
 325             f[j_coord_offset+DIM*1+XX] -= tx;
 326             f[j_coord_offset+DIM*1+YY] -= ty;
 327             f[j_coord_offset+DIM*1+ZZ] -= tz;
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             /* REACTION-FIELD ELECTROSTATICS */
 334             velec            = qq12*(rinv12+krf*rsq12-crf);
 335             felec            = qq12*(rinv12*rinvsq12-krf2);
 336
 337             /* Update potential sums from outer loop */
 338             velecsum        += velec;
 339
 340             fscal            = felec;
 341
 342             /* Calculate temporary vectorial force */
 343             tx               = fscal*dx12;
 344             ty               = fscal*dy12;
 345             tz               = fscal*dz12;
 346
 347             /* Update vectorial force */
 348             fix1            += tx;
 349             fiy1            += ty;
 350             fiz1            += tz;
 351             f[j_coord_offset+DIM*2+XX] -= tx;
 352             f[j_coord_offset+DIM*2+YY] -= ty;
 353             f[j_coord_offset+DIM*2+ZZ] -= tz;
 354
 355             /**************************
 356              * CALCULATE INTERACTIONS *
 357              **************************/
 358
 359             /* REACTION-FIELD ELECTROSTATICS */
 360             velec            = qq13*(rinv13+krf*rsq13-crf);
 361             felec            = qq13*(rinv13*rinvsq13-krf2);
 362
 363             /* Update potential sums from outer loop */
 364             velecsum        += velec;
 365
 366             fscal            = felec;
 367
 368             /* Calculate temporary vectorial force */
 369             tx               = fscal*dx13;
 370             ty               = fscal*dy13;
 371             tz               = fscal*dz13;
 372
 373             /* Update vectorial force */
 374             fix1            += tx;
 375             fiy1            += ty;
 376             fiz1            += tz;
 377             f[j_coord_offset+DIM*3+XX] -= tx;
 378             f[j_coord_offset+DIM*3+YY] -= ty;
 379             f[j_coord_offset+DIM*3+ZZ] -= tz;
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             /* REACTION-FIELD ELECTROSTATICS */
 386             velec            = qq21*(rinv21+krf*rsq21-crf);
 387             felec            = qq21*(rinv21*rinvsq21-krf2);
 388
 389             /* Update potential sums from outer loop */
 390             velecsum        += velec;
 391
 392             fscal            = felec;
 393
 394             /* Calculate temporary vectorial force */
 395             tx               = fscal*dx21;
 396             ty               = fscal*dy21;
 397             tz               = fscal*dz21;
 398
 399             /* Update vectorial force */
 400             fix2            += tx;
 401             fiy2            += ty;
 402             fiz2            += tz;
 403             f[j_coord_offset+DIM*1+XX] -= tx;
 404             f[j_coord_offset+DIM*1+YY] -= ty;
 405             f[j_coord_offset+DIM*1+ZZ] -= tz;
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             /* REACTION-FIELD ELECTROSTATICS */
 412             velec            = qq22*(rinv22+krf*rsq22-crf);
 413             felec            = qq22*(rinv22*rinvsq22-krf2);
 414
 415             /* Update potential sums from outer loop */
 416             velecsum        += velec;
 417
 418             fscal            = felec;
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = fscal*dx22;
 422             ty               = fscal*dy22;
 423             tz               = fscal*dz22;
 424
 425             /* Update vectorial force */
 426             fix2            += tx;
 427             fiy2            += ty;
 428             fiz2            += tz;
 429             f[j_coord_offset+DIM*2+XX] -= tx;
 430             f[j_coord_offset+DIM*2+YY] -= ty;
 431             f[j_coord_offset+DIM*2+ZZ] -= tz;
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             /* REACTION-FIELD ELECTROSTATICS */
 438             velec            = qq23*(rinv23+krf*rsq23-crf);
 439             felec            = qq23*(rinv23*rinvsq23-krf2);
 440
 441             /* Update potential sums from outer loop */
 442             velecsum        += velec;
 443
 444             fscal            = felec;
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = fscal*dx23;
 448             ty               = fscal*dy23;
 449             tz               = fscal*dz23;
 450
 451             /* Update vectorial force */
 452             fix2            += tx;
 453             fiy2            += ty;
 454             fiz2            += tz;
 455             f[j_coord_offset+DIM*3+XX] -= tx;
 456             f[j_coord_offset+DIM*3+YY] -= ty;
 457             f[j_coord_offset+DIM*3+ZZ] -= tz;
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             /* REACTION-FIELD ELECTROSTATICS */
 464             velec            = qq31*(rinv31+krf*rsq31-crf);
 465             felec            = qq31*(rinv31*rinvsq31-krf2);
 466
 467             /* Update potential sums from outer loop */
 468             velecsum        += velec;
 469
 470             fscal            = felec;
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = fscal*dx31;
 474             ty               = fscal*dy31;
 475             tz               = fscal*dz31;
 476
 477             /* Update vectorial force */
 478             fix3            += tx;
 479             fiy3            += ty;
 480             fiz3            += tz;
 481             f[j_coord_offset+DIM*1+XX] -= tx;
 482             f[j_coord_offset+DIM*1+YY] -= ty;
 483             f[j_coord_offset+DIM*1+ZZ] -= tz;
 484
 485             /**************************
 486              * CALCULATE INTERACTIONS *
 487              **************************/
 488
 489             /* REACTION-FIELD ELECTROSTATICS */
 490             velec            = qq32*(rinv32+krf*rsq32-crf);
 491             felec            = qq32*(rinv32*rinvsq32-krf2);
 492
 493             /* Update potential sums from outer loop */
 494             velecsum        += velec;
 495
 496             fscal            = felec;
 497
 498             /* Calculate temporary vectorial force */
 499             tx               = fscal*dx32;
 500             ty               = fscal*dy32;
 501             tz               = fscal*dz32;
 502
 503             /* Update vectorial force */
 504             fix3            += tx;
 505             fiy3            += ty;
 506             fiz3            += tz;
 507             f[j_coord_offset+DIM*2+XX] -= tx;
 508             f[j_coord_offset+DIM*2+YY] -= ty;
 509             f[j_coord_offset+DIM*2+ZZ] -= tz;
 510
 511             /**************************
 512              * CALCULATE INTERACTIONS *
 513              **************************/
 514
 515             /* REACTION-FIELD ELECTROSTATICS */
 516             velec            = qq33*(rinv33+krf*rsq33-crf);
 517             felec            = qq33*(rinv33*rinvsq33-krf2);
 518
 519             /* Update potential sums from outer loop */
 520             velecsum        += velec;
 521
 522             fscal            = felec;
 523
 524             /* Calculate temporary vectorial force */
 525             tx               = fscal*dx33;
 526             ty               = fscal*dy33;
 527             tz               = fscal*dz33;
 528
 529             /* Update vectorial force */
 530             fix3            += tx;
 531             fiy3            += ty;
 532             fiz3            += tz;
 533             f[j_coord_offset+DIM*3+XX] -= tx;
 534             f[j_coord_offset+DIM*3+YY] -= ty;
 535             f[j_coord_offset+DIM*3+ZZ] -= tz;
 536
 537             /* Inner loop uses 340 flops */
 538         }
 539         /* End of innermost loop */
 540
 541         tx = ty = tz = 0;
 542         f[i_coord_offset+DIM*0+XX] += fix0;
 543         f[i_coord_offset+DIM*0+YY] += fiy0;
 544         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 545         tx                         += fix0;
 546         ty                         += fiy0;
 547         tz                         += fiz0;
 548         f[i_coord_offset+DIM*1+XX] += fix1;
 549         f[i_coord_offset+DIM*1+YY] += fiy1;
 550         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 551         tx                         += fix1;
 552         ty                         += fiy1;
 553         tz                         += fiz1;
 554         f[i_coord_offset+DIM*2+XX] += fix2;
 555         f[i_coord_offset+DIM*2+YY] += fiy2;
 556         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 557         tx                         += fix2;
 558         ty                         += fiy2;
 559         tz                         += fiz2;
 560         f[i_coord_offset+DIM*3+XX] += fix3;
 561         f[i_coord_offset+DIM*3+YY] += fiy3;
 562         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 563         tx                         += fix3;
 564         ty                         += fiy3;
 565         tz                         += fiz3;
 566         fshift[i_shift_offset+XX]  += tx;
 567         fshift[i_shift_offset+YY]  += ty;
 568         fshift[i_shift_offset+ZZ]  += tz;
 569
 570         ggid                        = gid[iidx];
 571         /* Update potential energies */
 572         kernel_data->energygrp_elec[ggid] += velecsum;
 573         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 574
 575         /* Increment number of inner iterations */
 576         inneriter                  += j_index_end - j_index_start;
 577
 578         /* Outer loop uses 41 flops */
 579     }
 580
 581     /* Increment number of outer iterations */
 582     outeriter        += nri;
 583
 584     /* Update outer/inner flops */
 585
 586     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*340);
 587 }
 588 /*
 589  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW4W4_F_c
 590  * Electrostatics interaction: ReactionField
 591  * VdW interaction:            Buckingham
 592  * Geometry:                   Water4-Water4
 593  * Calculate force/pot:        Force
 594  */
 595 void
 596 nb_kernel_ElecRF_VdwBham_GeomW4W4_F_c
 597                     (t_nblist * gmx_restrict                nlist,
 598                      rvec * gmx_restrict                    xx,
 599                      rvec * gmx_restrict                    ff,
 600                      t_forcerec * gmx_restrict              fr,
 601                      t_mdatoms * gmx_restrict               mdatoms,
 602                      nb_kernel_data_t * gmx_restrict        kernel_data,
 603                      t_nrnb * gmx_restrict                  nrnb)
 604 {
 605     int              i_shift_offset,i_coord_offset,j_coord_offset;
 606     int              j_index_start,j_index_end;
 607     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 608     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 609     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 610     real             *shiftvec,*fshift,*x,*f;
 611     int              vdwioffset0;
 612     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 613     int              vdwioffset1;
 614     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 615     int              vdwioffset2;
 616     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 617     int              vdwioffset3;
 618     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 619     int              vdwjidx0;
 620     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 621     int              vdwjidx1;
 622     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 623     int              vdwjidx2;
 624     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 625     int              vdwjidx3;
 626     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 627     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 628     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 629     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 630     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 631     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 632     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 633     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 634     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 635     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 636     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 637     real             velec,felec,velecsum,facel,crf,krf,krf2;
 638     real             *charge;
 639     int              nvdwtype;
 640     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 641     int              *vdwtype;
 642     real             *vdwparam;
 643
 644     x                = xx[0];
 645     f                = ff[0];
 646
 647     nri              = nlist->nri;
 648     iinr             = nlist->iinr;
 649     jindex           = nlist->jindex;
 650     jjnr             = nlist->jjnr;
 651     shiftidx         = nlist->shift;
 652     gid              = nlist->gid;
 653     shiftvec         = fr->shift_vec[0];
 654     fshift           = fr->fshift[0];
 655     facel            = fr->epsfac;
 656     charge           = mdatoms->chargeA;
 657     krf              = fr->ic->k_rf;
 658     krf2             = krf*2.0;
 659     crf              = fr->ic->c_rf;
 660     nvdwtype         = fr->ntype;
 661     vdwparam         = fr->nbfp;
 662     vdwtype          = mdatoms->typeA;
 663
 664     /* Setup water-specific parameters */
 665     inr              = nlist->iinr[0];
 666     iq1              = facel*charge[inr+1];
 667     iq2              = facel*charge[inr+2];
 668     iq3              = facel*charge[inr+3];
 669     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 670
 671     jq1              = charge[inr+1];
 672     jq2              = charge[inr+2];
 673     jq3              = charge[inr+3];
 674     vdwjidx0         = 3*vdwtype[inr+0];
 675     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 676     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 677     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 678     qq11             = iq1*jq1;
 679     qq12             = iq1*jq2;
 680     qq13             = iq1*jq3;
 681     qq21             = iq2*jq1;
 682     qq22             = iq2*jq2;
 683     qq23             = iq2*jq3;
 684     qq31             = iq3*jq1;
 685     qq32             = iq3*jq2;
 686     qq33             = iq3*jq3;
 687
 688     outeriter        = 0;
 689     inneriter        = 0;
 690
 691     /* Start outer loop over neighborlists */
 692     for(iidx=0; iidx<nri; iidx++)
 693     {
 694         /* Load shift vector for this list */
 695         i_shift_offset   = DIM*shiftidx[iidx];
 696         shX              = shiftvec[i_shift_offset+XX];
 697         shY              = shiftvec[i_shift_offset+YY];
 698         shZ              = shiftvec[i_shift_offset+ZZ];
 699
 700         /* Load limits for loop over neighbors */
 701         j_index_start    = jindex[iidx];
 702         j_index_end      = jindex[iidx+1];
 703
 704         /* Get outer coordinate index */
 705         inr              = iinr[iidx];
 706         i_coord_offset   = DIM*inr;
 707
 708         /* Load i particle coords and add shift vector */
 709         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 710         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 711         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 712         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 713         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 714         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 715         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 716         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 717         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 718         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 719         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 720         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 721
 722         fix0             = 0.0;
 723         fiy0             = 0.0;
 724         fiz0             = 0.0;
 725         fix1             = 0.0;
 726         fiy1             = 0.0;
 727         fiz1             = 0.0;
 728         fix2             = 0.0;
 729         fiy2             = 0.0;
 730         fiz2             = 0.0;
 731         fix3             = 0.0;
 732         fiy3             = 0.0;
 733         fiz3             = 0.0;
 734
 735         /* Start inner kernel loop */
 736         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 737         {
 738             /* Get j neighbor index, and coordinate index */
 739             jnr              = jjnr[jidx];
 740             j_coord_offset   = DIM*jnr;
 741
 742             /* load j atom coordinates */
 743             jx0              = x[j_coord_offset+DIM*0+XX];
 744             jy0              = x[j_coord_offset+DIM*0+YY];
 745             jz0              = x[j_coord_offset+DIM*0+ZZ];
 746             jx1              = x[j_coord_offset+DIM*1+XX];
 747             jy1              = x[j_coord_offset+DIM*1+YY];
 748             jz1              = x[j_coord_offset+DIM*1+ZZ];
 749             jx2              = x[j_coord_offset+DIM*2+XX];
 750             jy2              = x[j_coord_offset+DIM*2+YY];
 751             jz2              = x[j_coord_offset+DIM*2+ZZ];
 752             jx3              = x[j_coord_offset+DIM*3+XX];
 753             jy3              = x[j_coord_offset+DIM*3+YY];
 754             jz3              = x[j_coord_offset+DIM*3+ZZ];
 755
 756             /* Calculate displacement vector */
 757             dx00             = ix0 - jx0;
 758             dy00             = iy0 - jy0;
 759             dz00             = iz0 - jz0;
 760             dx11             = ix1 - jx1;
 761             dy11             = iy1 - jy1;
 762             dz11             = iz1 - jz1;
 763             dx12             = ix1 - jx2;
 764             dy12             = iy1 - jy2;
 765             dz12             = iz1 - jz2;
 766             dx13             = ix1 - jx3;
 767             dy13             = iy1 - jy3;
 768             dz13             = iz1 - jz3;
 769             dx21             = ix2 - jx1;
 770             dy21             = iy2 - jy1;
 771             dz21             = iz2 - jz1;
 772             dx22             = ix2 - jx2;
 773             dy22             = iy2 - jy2;
 774             dz22             = iz2 - jz2;
 775             dx23             = ix2 - jx3;
 776             dy23             = iy2 - jy3;
 777             dz23             = iz2 - jz3;
 778             dx31             = ix3 - jx1;
 779             dy31             = iy3 - jy1;
 780             dz31             = iz3 - jz1;
 781             dx32             = ix3 - jx2;
 782             dy32             = iy3 - jy2;
 783             dz32             = iz3 - jz2;
 784             dx33             = ix3 - jx3;
 785             dy33             = iy3 - jy3;
 786             dz33             = iz3 - jz3;
 787
 788             /* Calculate squared distance and things based on it */
 789             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 790             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 791             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 792             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 793             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 794             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 795             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 796             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 797             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 798             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 799
 800             rinv00           = gmx_invsqrt(rsq00);
 801             rinv11           = gmx_invsqrt(rsq11);
 802             rinv12           = gmx_invsqrt(rsq12);
 803             rinv13           = gmx_invsqrt(rsq13);
 804             rinv21           = gmx_invsqrt(rsq21);
 805             rinv22           = gmx_invsqrt(rsq22);
 806             rinv23           = gmx_invsqrt(rsq23);
 807             rinv31           = gmx_invsqrt(rsq31);
 808             rinv32           = gmx_invsqrt(rsq32);
 809             rinv33           = gmx_invsqrt(rsq33);
 810
 811             rinvsq00         = rinv00*rinv00;
 812             rinvsq11         = rinv11*rinv11;
 813             rinvsq12         = rinv12*rinv12;
 814             rinvsq13         = rinv13*rinv13;
 815             rinvsq21         = rinv21*rinv21;
 816             rinvsq22         = rinv22*rinv22;
 817             rinvsq23         = rinv23*rinv23;
 818             rinvsq31         = rinv31*rinv31;
 819             rinvsq32         = rinv32*rinv32;
 820             rinvsq33         = rinv33*rinv33;
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             r00              = rsq00*rinv00;
 827
 828             /* BUCKINGHAM DISPERSION/REPULSION */
 829             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 830             vvdw6            = c6_00*rinvsix;
 831             br               = cexp2_00*r00;
 832             vvdwexp          = cexp1_00*exp(-br);
 833             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 834
 835             fscal            = fvdw;
 836
 837             /* Calculate temporary vectorial force */
 838             tx               = fscal*dx00;
 839             ty               = fscal*dy00;
 840             tz               = fscal*dz00;
 841
 842             /* Update vectorial force */
 843             fix0            += tx;
 844             fiy0            += ty;
 845             fiz0            += tz;
 846             f[j_coord_offset+DIM*0+XX] -= tx;
 847             f[j_coord_offset+DIM*0+YY] -= ty;
 848             f[j_coord_offset+DIM*0+ZZ] -= tz;
 849
 850             /**************************
 851              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             /* REACTION-FIELD ELECTROSTATICS */
 855             felec            = qq11*(rinv11*rinvsq11-krf2);
 856
 857             fscal            = felec;
 858
 859             /* Calculate temporary vectorial force */
 860             tx               = fscal*dx11;
 861             ty               = fscal*dy11;
 862             tz               = fscal*dz11;
 863
 864             /* Update vectorial force */
 865             fix1            += tx;
 866             fiy1            += ty;
 867             fiz1            += tz;
 868             f[j_coord_offset+DIM*1+XX] -= tx;
 869             f[j_coord_offset+DIM*1+YY] -= ty;
 870             f[j_coord_offset+DIM*1+ZZ] -= tz;
 871
 872             /**************************
 873              * CALCULATE INTERACTIONS *
 874              **************************/
 875
 876             /* REACTION-FIELD ELECTROSTATICS */
 877             felec            = qq12*(rinv12*rinvsq12-krf2);
 878
 879             fscal            = felec;
 880
 881             /* Calculate temporary vectorial force */
 882             tx               = fscal*dx12;
 883             ty               = fscal*dy12;
 884             tz               = fscal*dz12;
 885
 886             /* Update vectorial force */
 887             fix1            += tx;
 888             fiy1            += ty;
 889             fiz1            += tz;
 890             f[j_coord_offset+DIM*2+XX] -= tx;
 891             f[j_coord_offset+DIM*2+YY] -= ty;
 892             f[j_coord_offset+DIM*2+ZZ] -= tz;
 893
 894             /**************************
 895              * CALCULATE INTERACTIONS *
 896              **************************/
 897
 898             /* REACTION-FIELD ELECTROSTATICS */
 899             felec            = qq13*(rinv13*rinvsq13-krf2);
 900
 901             fscal            = felec;
 902
 903             /* Calculate temporary vectorial force */
 904             tx               = fscal*dx13;
 905             ty               = fscal*dy13;
 906             tz               = fscal*dz13;
 907
 908             /* Update vectorial force */
 909             fix1            += tx;
 910             fiy1            += ty;
 911             fiz1            += tz;
 912             f[j_coord_offset+DIM*3+XX] -= tx;
 913             f[j_coord_offset+DIM*3+YY] -= ty;
 914             f[j_coord_offset+DIM*3+ZZ] -= tz;
 915
 916             /**************************
 917              * CALCULATE INTERACTIONS *
 918              **************************/
 919
 920             /* REACTION-FIELD ELECTROSTATICS */
 921             felec            = qq21*(rinv21*rinvsq21-krf2);
 922
 923             fscal            = felec;
 924
 925             /* Calculate temporary vectorial force */
 926             tx               = fscal*dx21;
 927             ty               = fscal*dy21;
 928             tz               = fscal*dz21;
 929
 930             /* Update vectorial force */
 931             fix2            += tx;
 932             fiy2            += ty;
 933             fiz2            += tz;
 934             f[j_coord_offset+DIM*1+XX] -= tx;
 935             f[j_coord_offset+DIM*1+YY] -= ty;
 936             f[j_coord_offset+DIM*1+ZZ] -= tz;
 937
 938             /**************************
 939              * CALCULATE INTERACTIONS *
 940              **************************/
 941
 942             /* REACTION-FIELD ELECTROSTATICS */
 943             felec            = qq22*(rinv22*rinvsq22-krf2);
 944
 945             fscal            = felec;
 946
 947             /* Calculate temporary vectorial force */
 948             tx               = fscal*dx22;
 949             ty               = fscal*dy22;
 950             tz               = fscal*dz22;
 951
 952             /* Update vectorial force */
 953             fix2            += tx;
 954             fiy2            += ty;
 955             fiz2            += tz;
 956             f[j_coord_offset+DIM*2+XX] -= tx;
 957             f[j_coord_offset+DIM*2+YY] -= ty;
 958             f[j_coord_offset+DIM*2+ZZ] -= tz;
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             /* REACTION-FIELD ELECTROSTATICS */
 965             felec            = qq23*(rinv23*rinvsq23-krf2);
 966
 967             fscal            = felec;
 968
 969             /* Calculate temporary vectorial force */
 970             tx               = fscal*dx23;
 971             ty               = fscal*dy23;
 972             tz               = fscal*dz23;
 973
 974             /* Update vectorial force */
 975             fix2            += tx;
 976             fiy2            += ty;
 977             fiz2            += tz;
 978             f[j_coord_offset+DIM*3+XX] -= tx;
 979             f[j_coord_offset+DIM*3+YY] -= ty;
 980             f[j_coord_offset+DIM*3+ZZ] -= tz;
 981
 982             /**************************
 983              * CALCULATE INTERACTIONS *
 984              **************************/
 985
 986             /* REACTION-FIELD ELECTROSTATICS */
 987             felec            = qq31*(rinv31*rinvsq31-krf2);
 988
 989             fscal            = felec;
 990
 991             /* Calculate temporary vectorial force */
 992             tx               = fscal*dx31;
 993             ty               = fscal*dy31;
 994             tz               = fscal*dz31;
 995
 996             /* Update vectorial force */
 997             fix3            += tx;
 998             fiy3            += ty;
 999             fiz3            += tz;
1000             f[j_coord_offset+DIM*1+XX] -= tx;
1001             f[j_coord_offset+DIM*1+YY] -= ty;
1002             f[j_coord_offset+DIM*1+ZZ] -= tz;
1003
1004             /**************************
1005              * CALCULATE INTERACTIONS *
1006              **************************/
1007
1008             /* REACTION-FIELD ELECTROSTATICS */
1009             felec            = qq32*(rinv32*rinvsq32-krf2);
1010
1011             fscal            = felec;
1012
1013             /* Calculate temporary vectorial force */
1014             tx               = fscal*dx32;
1015             ty               = fscal*dy32;
1016             tz               = fscal*dz32;
1017
1018             /* Update vectorial force */
1019             fix3            += tx;
1020             fiy3            += ty;
1021             fiz3            += tz;
1022             f[j_coord_offset+DIM*2+XX] -= tx;
1023             f[j_coord_offset+DIM*2+YY] -= ty;
1024             f[j_coord_offset+DIM*2+ZZ] -= tz;
1025
1026             /**************************
1027              * CALCULATE INTERACTIONS *
1028              **************************/
1029
1030             /* REACTION-FIELD ELECTROSTATICS */
1031             felec            = qq33*(rinv33*rinvsq33-krf2);
1032
1033             fscal            = felec;
1034
1035             /* Calculate temporary vectorial force */
1036             tx               = fscal*dx33;
1037             ty               = fscal*dy33;
1038             tz               = fscal*dz33;
1039
1040             /* Update vectorial force */
1041             fix3            += tx;
1042             fiy3            += ty;
1043             fiz3            += tz;
1044             f[j_coord_offset+DIM*3+XX] -= tx;
1045             f[j_coord_offset+DIM*3+YY] -= ty;
1046             f[j_coord_offset+DIM*3+ZZ] -= tz;
1047
1048             /* Inner loop uses 292 flops */
1049         }
1050         /* End of innermost loop */
1051
1052         tx = ty = tz = 0;
1053         f[i_coord_offset+DIM*0+XX] += fix0;
1054         f[i_coord_offset+DIM*0+YY] += fiy0;
1055         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1056         tx                         += fix0;
1057         ty                         += fiy0;
1058         tz                         += fiz0;
1059         f[i_coord_offset+DIM*1+XX] += fix1;
1060         f[i_coord_offset+DIM*1+YY] += fiy1;
1061         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1062         tx                         += fix1;
1063         ty                         += fiy1;
1064         tz                         += fiz1;
1065         f[i_coord_offset+DIM*2+XX] += fix2;
1066         f[i_coord_offset+DIM*2+YY] += fiy2;
1067         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1068         tx                         += fix2;
1069         ty                         += fiy2;
1070         tz                         += fiz2;
1071         f[i_coord_offset+DIM*3+XX] += fix3;
1072         f[i_coord_offset+DIM*3+YY] += fiy3;
1073         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1074         tx                         += fix3;
1075         ty                         += fiy3;
1076         tz                         += fiz3;
1077         fshift[i_shift_offset+XX]  += tx;
1078         fshift[i_shift_offset+YY]  += ty;
1079         fshift[i_shift_offset+ZZ]  += tz;
1080
1081         /* Increment number of inner iterations */
1082         inneriter                  += j_index_end - j_index_start;
1083
1084         /* Outer loop uses 39 flops */
1085     }
1086
1087     /* Increment number of outer iterations */
1088     outeriter        += nri;
1089
1090     /* Update outer/inner flops */
1091
1092     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*292);
1093 }