src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_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_ElecCoul_VdwBham_GeomW4W4_VF_c
  49  * Electrostatics interaction: Coulomb
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCoul_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     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     /* Setup water-specific parameters */
 121     inr              = nlist->iinr[0];
 122     iq1              = facel*charge[inr+1];
 123     iq2              = facel*charge[inr+2];
 124     iq3              = facel*charge[inr+3];
 125     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 126
 127     jq1              = charge[inr+1];
 128     jq2              = charge[inr+2];
 129     jq3              = charge[inr+3];
 130     vdwjidx0         = 3*vdwtype[inr+0];
 131     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 132     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 133     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 134     qq11             = iq1*jq1;
 135     qq12             = iq1*jq2;
 136     qq13             = iq1*jq3;
 137     qq21             = iq2*jq1;
 138     qq22             = iq2*jq2;
 139     qq23             = iq2*jq3;
 140     qq31             = iq3*jq1;
 141     qq32             = iq3*jq2;
 142     qq33             = iq3*jq3;
 143
 144     outeriter        = 0;
 145     inneriter        = 0;
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152         shX              = shiftvec[i_shift_offset+XX];
 153         shY              = shiftvec[i_shift_offset+YY];
 154         shZ              = shiftvec[i_shift_offset+ZZ];
 155
 156         /* Load limits for loop over neighbors */
 157         j_index_start    = jindex[iidx];
 158         j_index_end      = jindex[iidx+1];
 159
 160         /* Get outer coordinate index */
 161         inr              = iinr[iidx];
 162         i_coord_offset   = DIM*inr;
 163
 164         /* Load i particle coords and add shift vector */
 165         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 166         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 167         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 168         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 169         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 170         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 171         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 172         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 173         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 174         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 175         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 176         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 177
 178         fix0             = 0.0;
 179         fiy0             = 0.0;
 180         fiz0             = 0.0;
 181         fix1             = 0.0;
 182         fiy1             = 0.0;
 183         fiz1             = 0.0;
 184         fix2             = 0.0;
 185         fiy2             = 0.0;
 186         fiz2             = 0.0;
 187         fix3             = 0.0;
 188         fiy3             = 0.0;
 189         fiz3             = 0.0;
 190
 191         /* Reset potential sums */
 192         velecsum         = 0.0;
 193         vvdwsum          = 0.0;
 194
 195         /* Start inner kernel loop */
 196         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 197         {
 198             /* Get j neighbor index, and coordinate index */
 199             jnr              = jjnr[jidx];
 200             j_coord_offset   = DIM*jnr;
 201
 202             /* load j atom coordinates */
 203             jx0              = x[j_coord_offset+DIM*0+XX];
 204             jy0              = x[j_coord_offset+DIM*0+YY];
 205             jz0              = x[j_coord_offset+DIM*0+ZZ];
 206             jx1              = x[j_coord_offset+DIM*1+XX];
 207             jy1              = x[j_coord_offset+DIM*1+YY];
 208             jz1              = x[j_coord_offset+DIM*1+ZZ];
 209             jx2              = x[j_coord_offset+DIM*2+XX];
 210             jy2              = x[j_coord_offset+DIM*2+YY];
 211             jz2              = x[j_coord_offset+DIM*2+ZZ];
 212             jx3              = x[j_coord_offset+DIM*3+XX];
 213             jy3              = x[j_coord_offset+DIM*3+YY];
 214             jz3              = x[j_coord_offset+DIM*3+ZZ];
 215
 216             /* Calculate displacement vector */
 217             dx00             = ix0 - jx0;
 218             dy00             = iy0 - jy0;
 219             dz00             = iz0 - jz0;
 220             dx11             = ix1 - jx1;
 221             dy11             = iy1 - jy1;
 222             dz11             = iz1 - jz1;
 223             dx12             = ix1 - jx2;
 224             dy12             = iy1 - jy2;
 225             dz12             = iz1 - jz2;
 226             dx13             = ix1 - jx3;
 227             dy13             = iy1 - jy3;
 228             dz13             = iz1 - jz3;
 229             dx21             = ix2 - jx1;
 230             dy21             = iy2 - jy1;
 231             dz21             = iz2 - jz1;
 232             dx22             = ix2 - jx2;
 233             dy22             = iy2 - jy2;
 234             dz22             = iz2 - jz2;
 235             dx23             = ix2 - jx3;
 236             dy23             = iy2 - jy3;
 237             dz23             = iz2 - jz3;
 238             dx31             = ix3 - jx1;
 239             dy31             = iy3 - jy1;
 240             dz31             = iz3 - jz1;
 241             dx32             = ix3 - jx2;
 242             dy32             = iy3 - jy2;
 243             dz32             = iz3 - jz2;
 244             dx33             = ix3 - jx3;
 245             dy33             = iy3 - jy3;
 246             dz33             = iz3 - jz3;
 247
 248             /* Calculate squared distance and things based on it */
 249             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 250             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 251             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 252             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 253             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 254             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 255             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 256             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 257             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 258             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 259
 260             rinv00           = gmx_invsqrt(rsq00);
 261             rinv11           = gmx_invsqrt(rsq11);
 262             rinv12           = gmx_invsqrt(rsq12);
 263             rinv13           = gmx_invsqrt(rsq13);
 264             rinv21           = gmx_invsqrt(rsq21);
 265             rinv22           = gmx_invsqrt(rsq22);
 266             rinv23           = gmx_invsqrt(rsq23);
 267             rinv31           = gmx_invsqrt(rsq31);
 268             rinv32           = gmx_invsqrt(rsq32);
 269             rinv33           = gmx_invsqrt(rsq33);
 270
 271             rinvsq00         = rinv00*rinv00;
 272             rinvsq11         = rinv11*rinv11;
 273             rinvsq12         = rinv12*rinv12;
 274             rinvsq13         = rinv13*rinv13;
 275             rinvsq21         = rinv21*rinv21;
 276             rinvsq22         = rinv22*rinv22;
 277             rinvsq23         = rinv23*rinv23;
 278             rinvsq31         = rinv31*rinv31;
 279             rinvsq32         = rinv32*rinv32;
 280             rinvsq33         = rinv33*rinv33;
 281
 282             /**************************
 283              * CALCULATE INTERACTIONS *
 284              **************************/
 285
 286             r00              = rsq00*rinv00;
 287
 288             /* BUCKINGHAM DISPERSION/REPULSION */
 289             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 290             vvdw6            = c6_00*rinvsix;
 291             br               = cexp2_00*r00;
 292             vvdwexp          = cexp1_00*exp(-br);
 293             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 294             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 295
 296             /* Update potential sums from outer loop */
 297             vvdwsum         += vvdw;
 298
 299             fscal            = fvdw;
 300
 301             /* Calculate temporary vectorial force */
 302             tx               = fscal*dx00;
 303             ty               = fscal*dy00;
 304             tz               = fscal*dz00;
 305
 306             /* Update vectorial force */
 307             fix0            += tx;
 308             fiy0            += ty;
 309             fiz0            += tz;
 310             f[j_coord_offset+DIM*0+XX] -= tx;
 311             f[j_coord_offset+DIM*0+YY] -= ty;
 312             f[j_coord_offset+DIM*0+ZZ] -= tz;
 313
 314             /**************************
 315              * CALCULATE INTERACTIONS *
 316              **************************/
 317
 318             /* COULOMB ELECTROSTATICS */
 319             velec            = qq11*rinv11;
 320             felec            = velec*rinvsq11;
 321
 322             /* Update potential sums from outer loop */
 323             velecsum        += velec;
 324
 325             fscal            = felec;
 326
 327             /* Calculate temporary vectorial force */
 328             tx               = fscal*dx11;
 329             ty               = fscal*dy11;
 330             tz               = fscal*dz11;
 331
 332             /* Update vectorial force */
 333             fix1            += tx;
 334             fiy1            += ty;
 335             fiz1            += tz;
 336             f[j_coord_offset+DIM*1+XX] -= tx;
 337             f[j_coord_offset+DIM*1+YY] -= ty;
 338             f[j_coord_offset+DIM*1+ZZ] -= tz;
 339
 340             /**************************
 341              * CALCULATE INTERACTIONS *
 342              **************************/
 343
 344             /* COULOMB ELECTROSTATICS */
 345             velec            = qq12*rinv12;
 346             felec            = velec*rinvsq12;
 347
 348             /* Update potential sums from outer loop */
 349             velecsum        += velec;
 350
 351             fscal            = felec;
 352
 353             /* Calculate temporary vectorial force */
 354             tx               = fscal*dx12;
 355             ty               = fscal*dy12;
 356             tz               = fscal*dz12;
 357
 358             /* Update vectorial force */
 359             fix1            += tx;
 360             fiy1            += ty;
 361             fiz1            += tz;
 362             f[j_coord_offset+DIM*2+XX] -= tx;
 363             f[j_coord_offset+DIM*2+YY] -= ty;
 364             f[j_coord_offset+DIM*2+ZZ] -= tz;
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             /* COULOMB ELECTROSTATICS */
 371             velec            = qq13*rinv13;
 372             felec            = velec*rinvsq13;
 373
 374             /* Update potential sums from outer loop */
 375             velecsum        += velec;
 376
 377             fscal            = felec;
 378
 379             /* Calculate temporary vectorial force */
 380             tx               = fscal*dx13;
 381             ty               = fscal*dy13;
 382             tz               = fscal*dz13;
 383
 384             /* Update vectorial force */
 385             fix1            += tx;
 386             fiy1            += ty;
 387             fiz1            += tz;
 388             f[j_coord_offset+DIM*3+XX] -= tx;
 389             f[j_coord_offset+DIM*3+YY] -= ty;
 390             f[j_coord_offset+DIM*3+ZZ] -= tz;
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             /* COULOMB ELECTROSTATICS */
 397             velec            = qq21*rinv21;
 398             felec            = velec*rinvsq21;
 399
 400             /* Update potential sums from outer loop */
 401             velecsum        += velec;
 402
 403             fscal            = felec;
 404
 405             /* Calculate temporary vectorial force */
 406             tx               = fscal*dx21;
 407             ty               = fscal*dy21;
 408             tz               = fscal*dz21;
 409
 410             /* Update vectorial force */
 411             fix2            += tx;
 412             fiy2            += ty;
 413             fiz2            += tz;
 414             f[j_coord_offset+DIM*1+XX] -= tx;
 415             f[j_coord_offset+DIM*1+YY] -= ty;
 416             f[j_coord_offset+DIM*1+ZZ] -= tz;
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             /* COULOMB ELECTROSTATICS */
 423             velec            = qq22*rinv22;
 424             felec            = velec*rinvsq22;
 425
 426             /* Update potential sums from outer loop */
 427             velecsum        += velec;
 428
 429             fscal            = felec;
 430
 431             /* Calculate temporary vectorial force */
 432             tx               = fscal*dx22;
 433             ty               = fscal*dy22;
 434             tz               = fscal*dz22;
 435
 436             /* Update vectorial force */
 437             fix2            += tx;
 438             fiy2            += ty;
 439             fiz2            += tz;
 440             f[j_coord_offset+DIM*2+XX] -= tx;
 441             f[j_coord_offset+DIM*2+YY] -= ty;
 442             f[j_coord_offset+DIM*2+ZZ] -= tz;
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             /* COULOMB ELECTROSTATICS */
 449             velec            = qq23*rinv23;
 450             felec            = velec*rinvsq23;
 451
 452             /* Update potential sums from outer loop */
 453             velecsum        += velec;
 454
 455             fscal            = felec;
 456
 457             /* Calculate temporary vectorial force */
 458             tx               = fscal*dx23;
 459             ty               = fscal*dy23;
 460             tz               = fscal*dz23;
 461
 462             /* Update vectorial force */
 463             fix2            += tx;
 464             fiy2            += ty;
 465             fiz2            += tz;
 466             f[j_coord_offset+DIM*3+XX] -= tx;
 467             f[j_coord_offset+DIM*3+YY] -= ty;
 468             f[j_coord_offset+DIM*3+ZZ] -= tz;
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             /* COULOMB ELECTROSTATICS */
 475             velec            = qq31*rinv31;
 476             felec            = velec*rinvsq31;
 477
 478             /* Update potential sums from outer loop */
 479             velecsum        += velec;
 480
 481             fscal            = felec;
 482
 483             /* Calculate temporary vectorial force */
 484             tx               = fscal*dx31;
 485             ty               = fscal*dy31;
 486             tz               = fscal*dz31;
 487
 488             /* Update vectorial force */
 489             fix3            += tx;
 490             fiy3            += ty;
 491             fiz3            += tz;
 492             f[j_coord_offset+DIM*1+XX] -= tx;
 493             f[j_coord_offset+DIM*1+YY] -= ty;
 494             f[j_coord_offset+DIM*1+ZZ] -= tz;
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             /* COULOMB ELECTROSTATICS */
 501             velec            = qq32*rinv32;
 502             felec            = velec*rinvsq32;
 503
 504             /* Update potential sums from outer loop */
 505             velecsum        += velec;
 506
 507             fscal            = felec;
 508
 509             /* Calculate temporary vectorial force */
 510             tx               = fscal*dx32;
 511             ty               = fscal*dy32;
 512             tz               = fscal*dz32;
 513
 514             /* Update vectorial force */
 515             fix3            += tx;
 516             fiy3            += ty;
 517             fiz3            += tz;
 518             f[j_coord_offset+DIM*2+XX] -= tx;
 519             f[j_coord_offset+DIM*2+YY] -= ty;
 520             f[j_coord_offset+DIM*2+ZZ] -= tz;
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             /* COULOMB ELECTROSTATICS */
 527             velec            = qq33*rinv33;
 528             felec            = velec*rinvsq33;
 529
 530             /* Update potential sums from outer loop */
 531             velecsum        += velec;
 532
 533             fscal            = felec;
 534
 535             /* Calculate temporary vectorial force */
 536             tx               = fscal*dx33;
 537             ty               = fscal*dy33;
 538             tz               = fscal*dz33;
 539
 540             /* Update vectorial force */
 541             fix3            += tx;
 542             fiy3            += ty;
 543             fiz3            += tz;
 544             f[j_coord_offset+DIM*3+XX] -= tx;
 545             f[j_coord_offset+DIM*3+YY] -= ty;
 546             f[j_coord_offset+DIM*3+ZZ] -= tz;
 547
 548             /* Inner loop uses 304 flops */
 549         }
 550         /* End of innermost loop */
 551
 552         tx = ty = tz = 0;
 553         f[i_coord_offset+DIM*0+XX] += fix0;
 554         f[i_coord_offset+DIM*0+YY] += fiy0;
 555         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 556         tx                         += fix0;
 557         ty                         += fiy0;
 558         tz                         += fiz0;
 559         f[i_coord_offset+DIM*1+XX] += fix1;
 560         f[i_coord_offset+DIM*1+YY] += fiy1;
 561         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 562         tx                         += fix1;
 563         ty                         += fiy1;
 564         tz                         += fiz1;
 565         f[i_coord_offset+DIM*2+XX] += fix2;
 566         f[i_coord_offset+DIM*2+YY] += fiy2;
 567         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 568         tx                         += fix2;
 569         ty                         += fiy2;
 570         tz                         += fiz2;
 571         f[i_coord_offset+DIM*3+XX] += fix3;
 572         f[i_coord_offset+DIM*3+YY] += fiy3;
 573         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 574         tx                         += fix3;
 575         ty                         += fiy3;
 576         tz                         += fiz3;
 577         fshift[i_shift_offset+XX]  += tx;
 578         fshift[i_shift_offset+YY]  += ty;
 579         fshift[i_shift_offset+ZZ]  += tz;
 580
 581         ggid                        = gid[iidx];
 582         /* Update potential energies */
 583         kernel_data->energygrp_elec[ggid] += velecsum;
 584         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 585
 586         /* Increment number of inner iterations */
 587         inneriter                  += j_index_end - j_index_start;
 588
 589         /* Outer loop uses 41 flops */
 590     }
 591
 592     /* Increment number of outer iterations */
 593     outeriter        += nri;
 594
 595     /* Update outer/inner flops */
 596
 597     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*304);
 598 }
 599 /*
 600  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW4W4_F_c
 601  * Electrostatics interaction: Coulomb
 602  * VdW interaction:            Buckingham
 603  * Geometry:                   Water4-Water4
 604  * Calculate force/pot:        Force
 605  */
 606 void
 607 nb_kernel_ElecCoul_VdwBham_GeomW4W4_F_c
 608                     (t_nblist                    * gmx_restrict       nlist,
 609                      rvec                        * gmx_restrict          xx,
 610                      rvec                        * gmx_restrict          ff,
 611                      t_forcerec                  * gmx_restrict          fr,
 612                      t_mdatoms                   * gmx_restrict     mdatoms,
 613                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 614                      t_nrnb                      * gmx_restrict        nrnb)
 615 {
 616     int              i_shift_offset,i_coord_offset,j_coord_offset;
 617     int              j_index_start,j_index_end;
 618     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 619     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 620     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 621     real             *shiftvec,*fshift,*x,*f;
 622     int              vdwioffset0;
 623     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 624     int              vdwioffset1;
 625     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 626     int              vdwioffset2;
 627     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 628     int              vdwioffset3;
 629     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 630     int              vdwjidx0;
 631     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 632     int              vdwjidx1;
 633     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 634     int              vdwjidx2;
 635     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 636     int              vdwjidx3;
 637     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 638     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 639     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 640     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 641     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 642     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 643     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 644     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 645     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 646     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 647     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 648     real             velec,felec,velecsum,facel,crf,krf,krf2;
 649     real             *charge;
 650     int              nvdwtype;
 651     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 652     int              *vdwtype;
 653     real             *vdwparam;
 654
 655     x                = xx[0];
 656     f                = ff[0];
 657
 658     nri              = nlist->nri;
 659     iinr             = nlist->iinr;
 660     jindex           = nlist->jindex;
 661     jjnr             = nlist->jjnr;
 662     shiftidx         = nlist->shift;
 663     gid              = nlist->gid;
 664     shiftvec         = fr->shift_vec[0];
 665     fshift           = fr->fshift[0];
 666     facel            = fr->epsfac;
 667     charge           = mdatoms->chargeA;
 668     nvdwtype         = fr->ntype;
 669     vdwparam         = fr->nbfp;
 670     vdwtype          = mdatoms->typeA;
 671
 672     /* Setup water-specific parameters */
 673     inr              = nlist->iinr[0];
 674     iq1              = facel*charge[inr+1];
 675     iq2              = facel*charge[inr+2];
 676     iq3              = facel*charge[inr+3];
 677     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 678
 679     jq1              = charge[inr+1];
 680     jq2              = charge[inr+2];
 681     jq3              = charge[inr+3];
 682     vdwjidx0         = 3*vdwtype[inr+0];
 683     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 684     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 685     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 686     qq11             = iq1*jq1;
 687     qq12             = iq1*jq2;
 688     qq13             = iq1*jq3;
 689     qq21             = iq2*jq1;
 690     qq22             = iq2*jq2;
 691     qq23             = iq2*jq3;
 692     qq31             = iq3*jq1;
 693     qq32             = iq3*jq2;
 694     qq33             = iq3*jq3;
 695
 696     outeriter        = 0;
 697     inneriter        = 0;
 698
 699     /* Start outer loop over neighborlists */
 700     for(iidx=0; iidx<nri; iidx++)
 701     {
 702         /* Load shift vector for this list */
 703         i_shift_offset   = DIM*shiftidx[iidx];
 704         shX              = shiftvec[i_shift_offset+XX];
 705         shY              = shiftvec[i_shift_offset+YY];
 706         shZ              = shiftvec[i_shift_offset+ZZ];
 707
 708         /* Load limits for loop over neighbors */
 709         j_index_start    = jindex[iidx];
 710         j_index_end      = jindex[iidx+1];
 711
 712         /* Get outer coordinate index */
 713         inr              = iinr[iidx];
 714         i_coord_offset   = DIM*inr;
 715
 716         /* Load i particle coords and add shift vector */
 717         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 718         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 719         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 720         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 721         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 722         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 723         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 724         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 725         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 726         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 727         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 728         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 729
 730         fix0             = 0.0;
 731         fiy0             = 0.0;
 732         fiz0             = 0.0;
 733         fix1             = 0.0;
 734         fiy1             = 0.0;
 735         fiz1             = 0.0;
 736         fix2             = 0.0;
 737         fiy2             = 0.0;
 738         fiz2             = 0.0;
 739         fix3             = 0.0;
 740         fiy3             = 0.0;
 741         fiz3             = 0.0;
 742
 743         /* Start inner kernel loop */
 744         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 745         {
 746             /* Get j neighbor index, and coordinate index */
 747             jnr              = jjnr[jidx];
 748             j_coord_offset   = DIM*jnr;
 749
 750             /* load j atom coordinates */
 751             jx0              = x[j_coord_offset+DIM*0+XX];
 752             jy0              = x[j_coord_offset+DIM*0+YY];
 753             jz0              = x[j_coord_offset+DIM*0+ZZ];
 754             jx1              = x[j_coord_offset+DIM*1+XX];
 755             jy1              = x[j_coord_offset+DIM*1+YY];
 756             jz1              = x[j_coord_offset+DIM*1+ZZ];
 757             jx2              = x[j_coord_offset+DIM*2+XX];
 758             jy2              = x[j_coord_offset+DIM*2+YY];
 759             jz2              = x[j_coord_offset+DIM*2+ZZ];
 760             jx3              = x[j_coord_offset+DIM*3+XX];
 761             jy3              = x[j_coord_offset+DIM*3+YY];
 762             jz3              = x[j_coord_offset+DIM*3+ZZ];
 763
 764             /* Calculate displacement vector */
 765             dx00             = ix0 - jx0;
 766             dy00             = iy0 - jy0;
 767             dz00             = iz0 - jz0;
 768             dx11             = ix1 - jx1;
 769             dy11             = iy1 - jy1;
 770             dz11             = iz1 - jz1;
 771             dx12             = ix1 - jx2;
 772             dy12             = iy1 - jy2;
 773             dz12             = iz1 - jz2;
 774             dx13             = ix1 - jx3;
 775             dy13             = iy1 - jy3;
 776             dz13             = iz1 - jz3;
 777             dx21             = ix2 - jx1;
 778             dy21             = iy2 - jy1;
 779             dz21             = iz2 - jz1;
 780             dx22             = ix2 - jx2;
 781             dy22             = iy2 - jy2;
 782             dz22             = iz2 - jz2;
 783             dx23             = ix2 - jx3;
 784             dy23             = iy2 - jy3;
 785             dz23             = iz2 - jz3;
 786             dx31             = ix3 - jx1;
 787             dy31             = iy3 - jy1;
 788             dz31             = iz3 - jz1;
 789             dx32             = ix3 - jx2;
 790             dy32             = iy3 - jy2;
 791             dz32             = iz3 - jz2;
 792             dx33             = ix3 - jx3;
 793             dy33             = iy3 - jy3;
 794             dz33             = iz3 - jz3;
 795
 796             /* Calculate squared distance and things based on it */
 797             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 798             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 799             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 800             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 801             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 802             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 803             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 804             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 805             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 806             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 807
 808             rinv00           = gmx_invsqrt(rsq00);
 809             rinv11           = gmx_invsqrt(rsq11);
 810             rinv12           = gmx_invsqrt(rsq12);
 811             rinv13           = gmx_invsqrt(rsq13);
 812             rinv21           = gmx_invsqrt(rsq21);
 813             rinv22           = gmx_invsqrt(rsq22);
 814             rinv23           = gmx_invsqrt(rsq23);
 815             rinv31           = gmx_invsqrt(rsq31);
 816             rinv32           = gmx_invsqrt(rsq32);
 817             rinv33           = gmx_invsqrt(rsq33);
 818
 819             rinvsq00         = rinv00*rinv00;
 820             rinvsq11         = rinv11*rinv11;
 821             rinvsq12         = rinv12*rinv12;
 822             rinvsq13         = rinv13*rinv13;
 823             rinvsq21         = rinv21*rinv21;
 824             rinvsq22         = rinv22*rinv22;
 825             rinvsq23         = rinv23*rinv23;
 826             rinvsq31         = rinv31*rinv31;
 827             rinvsq32         = rinv32*rinv32;
 828             rinvsq33         = rinv33*rinv33;
 829
 830             /**************************
 831              * CALCULATE INTERACTIONS *
 832              **************************/
 833
 834             r00              = rsq00*rinv00;
 835
 836             /* BUCKINGHAM DISPERSION/REPULSION */
 837             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 838             vvdw6            = c6_00*rinvsix;
 839             br               = cexp2_00*r00;
 840             vvdwexp          = cexp1_00*exp(-br);
 841             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 842
 843             fscal            = fvdw;
 844
 845             /* Calculate temporary vectorial force */
 846             tx               = fscal*dx00;
 847             ty               = fscal*dy00;
 848             tz               = fscal*dz00;
 849
 850             /* Update vectorial force */
 851             fix0            += tx;
 852             fiy0            += ty;
 853             fiz0            += tz;
 854             f[j_coord_offset+DIM*0+XX] -= tx;
 855             f[j_coord_offset+DIM*0+YY] -= ty;
 856             f[j_coord_offset+DIM*0+ZZ] -= tz;
 857
 858             /**************************
 859              * CALCULATE INTERACTIONS *
 860              **************************/
 861
 862             /* COULOMB ELECTROSTATICS */
 863             velec            = qq11*rinv11;
 864             felec            = velec*rinvsq11;
 865
 866             fscal            = felec;
 867
 868             /* Calculate temporary vectorial force */
 869             tx               = fscal*dx11;
 870             ty               = fscal*dy11;
 871             tz               = fscal*dz11;
 872
 873             /* Update vectorial force */
 874             fix1            += tx;
 875             fiy1            += ty;
 876             fiz1            += tz;
 877             f[j_coord_offset+DIM*1+XX] -= tx;
 878             f[j_coord_offset+DIM*1+YY] -= ty;
 879             f[j_coord_offset+DIM*1+ZZ] -= tz;
 880
 881             /**************************
 882              * CALCULATE INTERACTIONS *
 883              **************************/
 884
 885             /* COULOMB ELECTROSTATICS */
 886             velec            = qq12*rinv12;
 887             felec            = velec*rinvsq12;
 888
 889             fscal            = felec;
 890
 891             /* Calculate temporary vectorial force */
 892             tx               = fscal*dx12;
 893             ty               = fscal*dy12;
 894             tz               = fscal*dz12;
 895
 896             /* Update vectorial force */
 897             fix1            += tx;
 898             fiy1            += ty;
 899             fiz1            += tz;
 900             f[j_coord_offset+DIM*2+XX] -= tx;
 901             f[j_coord_offset+DIM*2+YY] -= ty;
 902             f[j_coord_offset+DIM*2+ZZ] -= tz;
 903
 904             /**************************
 905              * CALCULATE INTERACTIONS *
 906              **************************/
 907
 908             /* COULOMB ELECTROSTATICS */
 909             velec            = qq13*rinv13;
 910             felec            = velec*rinvsq13;
 911
 912             fscal            = felec;
 913
 914             /* Calculate temporary vectorial force */
 915             tx               = fscal*dx13;
 916             ty               = fscal*dy13;
 917             tz               = fscal*dz13;
 918
 919             /* Update vectorial force */
 920             fix1            += tx;
 921             fiy1            += ty;
 922             fiz1            += tz;
 923             f[j_coord_offset+DIM*3+XX] -= tx;
 924             f[j_coord_offset+DIM*3+YY] -= ty;
 925             f[j_coord_offset+DIM*3+ZZ] -= tz;
 926
 927             /**************************
 928              * CALCULATE INTERACTIONS *
 929              **************************/
 930
 931             /* COULOMB ELECTROSTATICS */
 932             velec            = qq21*rinv21;
 933             felec            = velec*rinvsq21;
 934
 935             fscal            = felec;
 936
 937             /* Calculate temporary vectorial force */
 938             tx               = fscal*dx21;
 939             ty               = fscal*dy21;
 940             tz               = fscal*dz21;
 941
 942             /* Update vectorial force */
 943             fix2            += tx;
 944             fiy2            += ty;
 945             fiz2            += tz;
 946             f[j_coord_offset+DIM*1+XX] -= tx;
 947             f[j_coord_offset+DIM*1+YY] -= ty;
 948             f[j_coord_offset+DIM*1+ZZ] -= tz;
 949
 950             /**************************
 951              * CALCULATE INTERACTIONS *
 952              **************************/
 953
 954             /* COULOMB ELECTROSTATICS */
 955             velec            = qq22*rinv22;
 956             felec            = velec*rinvsq22;
 957
 958             fscal            = felec;
 959
 960             /* Calculate temporary vectorial force */
 961             tx               = fscal*dx22;
 962             ty               = fscal*dy22;
 963             tz               = fscal*dz22;
 964
 965             /* Update vectorial force */
 966             fix2            += tx;
 967             fiy2            += ty;
 968             fiz2            += tz;
 969             f[j_coord_offset+DIM*2+XX] -= tx;
 970             f[j_coord_offset+DIM*2+YY] -= ty;
 971             f[j_coord_offset+DIM*2+ZZ] -= tz;
 972
 973             /**************************
 974              * CALCULATE INTERACTIONS *
 975              **************************/
 976
 977             /* COULOMB ELECTROSTATICS */
 978             velec            = qq23*rinv23;
 979             felec            = velec*rinvsq23;
 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             /* COULOMB ELECTROSTATICS */
1001             velec            = qq31*rinv31;
1002             felec            = velec*rinvsq31;
1003
1004             fscal            = felec;
1005
1006             /* Calculate temporary vectorial force */
1007             tx               = fscal*dx31;
1008             ty               = fscal*dy31;
1009             tz               = fscal*dz31;
1010
1011             /* Update vectorial force */
1012             fix3            += tx;
1013             fiy3            += ty;
1014             fiz3            += tz;
1015             f[j_coord_offset+DIM*1+XX] -= tx;
1016             f[j_coord_offset+DIM*1+YY] -= ty;
1017             f[j_coord_offset+DIM*1+ZZ] -= tz;
1018
1019             /**************************
1020              * CALCULATE INTERACTIONS *
1021              **************************/
1022
1023             /* COULOMB ELECTROSTATICS */
1024             velec            = qq32*rinv32;
1025             felec            = velec*rinvsq32;
1026
1027             fscal            = felec;
1028
1029             /* Calculate temporary vectorial force */
1030             tx               = fscal*dx32;
1031             ty               = fscal*dy32;
1032             tz               = fscal*dz32;
1033
1034             /* Update vectorial force */
1035             fix3            += tx;
1036             fiy3            += ty;
1037             fiz3            += tz;
1038             f[j_coord_offset+DIM*2+XX] -= tx;
1039             f[j_coord_offset+DIM*2+YY] -= ty;
1040             f[j_coord_offset+DIM*2+ZZ] -= tz;
1041
1042             /**************************
1043              * CALCULATE INTERACTIONS *
1044              **************************/
1045
1046             /* COULOMB ELECTROSTATICS */
1047             velec            = qq33*rinv33;
1048             felec            = velec*rinvsq33;
1049
1050             fscal            = felec;
1051
1052             /* Calculate temporary vectorial force */
1053             tx               = fscal*dx33;
1054             ty               = fscal*dy33;
1055             tz               = fscal*dz33;
1056
1057             /* Update vectorial force */
1058             fix3            += tx;
1059             fiy3            += ty;
1060             fiz3            += tz;
1061             f[j_coord_offset+DIM*3+XX] -= tx;
1062             f[j_coord_offset+DIM*3+YY] -= ty;
1063             f[j_coord_offset+DIM*3+ZZ] -= tz;
1064
1065             /* Inner loop uses 292 flops */
1066         }
1067         /* End of innermost loop */
1068
1069         tx = ty = tz = 0;
1070         f[i_coord_offset+DIM*0+XX] += fix0;
1071         f[i_coord_offset+DIM*0+YY] += fiy0;
1072         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1073         tx                         += fix0;
1074         ty                         += fiy0;
1075         tz                         += fiz0;
1076         f[i_coord_offset+DIM*1+XX] += fix1;
1077         f[i_coord_offset+DIM*1+YY] += fiy1;
1078         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1079         tx                         += fix1;
1080         ty                         += fiy1;
1081         tz                         += fiz1;
1082         f[i_coord_offset+DIM*2+XX] += fix2;
1083         f[i_coord_offset+DIM*2+YY] += fiy2;
1084         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1085         tx                         += fix2;
1086         ty                         += fiy2;
1087         tz                         += fiz2;
1088         f[i_coord_offset+DIM*3+XX] += fix3;
1089         f[i_coord_offset+DIM*3+YY] += fiy3;
1090         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1091         tx                         += fix3;
1092         ty                         += fiy3;
1093         tz                         += fiz3;
1094         fshift[i_shift_offset+XX]  += tx;
1095         fshift[i_shift_offset+YY]  += ty;
1096         fshift[i_shift_offset+ZZ]  += tz;
1097
1098         /* Increment number of inner iterations */
1099         inneriter                  += j_index_end - j_index_start;
1100
1101         /* Outer loop uses 39 flops */
1102     }
1103
1104     /* Increment number of outer iterations */
1105     outeriter        += nri;
1106
1107     /* Update outer/inner flops */
1108
1109     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*292);
1110 }