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, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW4W4_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwBham_GeomW4W4_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwioffset3;
  79     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0;
  81     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1;
  83     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2;
  85     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3;
  87     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  89     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  90     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  91     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  92     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  93     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  94     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  95     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  96     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  97     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  98     real             velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = fr->epsfac;
 117     charge           = mdatoms->chargeA;
 118     nvdwtype         = fr->ntype;
 119     vdwparam         = fr->nbfp;
 120     vdwtype          = mdatoms->typeA;
 121
 122     /* Setup water-specific parameters */
 123     inr              = nlist->iinr[0];
 124     iq1              = facel*charge[inr+1];
 125     iq2              = facel*charge[inr+2];
 126     iq3              = facel*charge[inr+3];
 127     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 128
 129     jq1              = charge[inr+1];
 130     jq2              = charge[inr+2];
 131     jq3              = charge[inr+3];
 132     vdwjidx0         = 3*vdwtype[inr+0];
 133     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 134     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 135     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 136     qq11             = iq1*jq1;
 137     qq12             = iq1*jq2;
 138     qq13             = iq1*jq3;
 139     qq21             = iq2*jq1;
 140     qq22             = iq2*jq2;
 141     qq23             = iq2*jq3;
 142     qq31             = iq3*jq1;
 143     qq32             = iq3*jq2;
 144     qq33             = iq3*jq3;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154         shX              = shiftvec[i_shift_offset+XX];
 155         shY              = shiftvec[i_shift_offset+YY];
 156         shZ              = shiftvec[i_shift_offset+ZZ];
 157
 158         /* Load limits for loop over neighbors */
 159         j_index_start    = jindex[iidx];
 160         j_index_end      = jindex[iidx+1];
 161
 162         /* Get outer coordinate index */
 163         inr              = iinr[iidx];
 164         i_coord_offset   = DIM*inr;
 165
 166         /* Load i particle coords and add shift vector */
 167         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 168         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 169         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 170         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 171         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 172         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 173         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 174         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 175         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 176         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 177         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 178         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 179
 180         fix0             = 0.0;
 181         fiy0             = 0.0;
 182         fiz0             = 0.0;
 183         fix1             = 0.0;
 184         fiy1             = 0.0;
 185         fiz1             = 0.0;
 186         fix2             = 0.0;
 187         fiy2             = 0.0;
 188         fiz2             = 0.0;
 189         fix3             = 0.0;
 190         fiy3             = 0.0;
 191         fiz3             = 0.0;
 192
 193         /* Reset potential sums */
 194         velecsum         = 0.0;
 195         vvdwsum          = 0.0;
 196
 197         /* Start inner kernel loop */
 198         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 199         {
 200             /* Get j neighbor index, and coordinate index */
 201             jnr              = jjnr[jidx];
 202             j_coord_offset   = DIM*jnr;
 203
 204             /* load j atom coordinates */
 205             jx0              = x[j_coord_offset+DIM*0+XX];
 206             jy0              = x[j_coord_offset+DIM*0+YY];
 207             jz0              = x[j_coord_offset+DIM*0+ZZ];
 208             jx1              = x[j_coord_offset+DIM*1+XX];
 209             jy1              = x[j_coord_offset+DIM*1+YY];
 210             jz1              = x[j_coord_offset+DIM*1+ZZ];
 211             jx2              = x[j_coord_offset+DIM*2+XX];
 212             jy2              = x[j_coord_offset+DIM*2+YY];
 213             jz2              = x[j_coord_offset+DIM*2+ZZ];
 214             jx3              = x[j_coord_offset+DIM*3+XX];
 215             jy3              = x[j_coord_offset+DIM*3+YY];
 216             jz3              = x[j_coord_offset+DIM*3+ZZ];
 217
 218             /* Calculate displacement vector */
 219             dx00             = ix0 - jx0;
 220             dy00             = iy0 - jy0;
 221             dz00             = iz0 - jz0;
 222             dx11             = ix1 - jx1;
 223             dy11             = iy1 - jy1;
 224             dz11             = iz1 - jz1;
 225             dx12             = ix1 - jx2;
 226             dy12             = iy1 - jy2;
 227             dz12             = iz1 - jz2;
 228             dx13             = ix1 - jx3;
 229             dy13             = iy1 - jy3;
 230             dz13             = iz1 - jz3;
 231             dx21             = ix2 - jx1;
 232             dy21             = iy2 - jy1;
 233             dz21             = iz2 - jz1;
 234             dx22             = ix2 - jx2;
 235             dy22             = iy2 - jy2;
 236             dz22             = iz2 - jz2;
 237             dx23             = ix2 - jx3;
 238             dy23             = iy2 - jy3;
 239             dz23             = iz2 - jz3;
 240             dx31             = ix3 - jx1;
 241             dy31             = iy3 - jy1;
 242             dz31             = iz3 - jz1;
 243             dx32             = ix3 - jx2;
 244             dy32             = iy3 - jy2;
 245             dz32             = iz3 - jz2;
 246             dx33             = ix3 - jx3;
 247             dy33             = iy3 - jy3;
 248             dz33             = iz3 - jz3;
 249
 250             /* Calculate squared distance and things based on it */
 251             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 252             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 253             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 254             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 255             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 256             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 257             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 258             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 259             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 260             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 261
 262             rinv00           = gmx_invsqrt(rsq00);
 263             rinv11           = gmx_invsqrt(rsq11);
 264             rinv12           = gmx_invsqrt(rsq12);
 265             rinv13           = gmx_invsqrt(rsq13);
 266             rinv21           = gmx_invsqrt(rsq21);
 267             rinv22           = gmx_invsqrt(rsq22);
 268             rinv23           = gmx_invsqrt(rsq23);
 269             rinv31           = gmx_invsqrt(rsq31);
 270             rinv32           = gmx_invsqrt(rsq32);
 271             rinv33           = gmx_invsqrt(rsq33);
 272
 273             rinvsq00         = rinv00*rinv00;
 274             rinvsq11         = rinv11*rinv11;
 275             rinvsq12         = rinv12*rinv12;
 276             rinvsq13         = rinv13*rinv13;
 277             rinvsq21         = rinv21*rinv21;
 278             rinvsq22         = rinv22*rinv22;
 279             rinvsq23         = rinv23*rinv23;
 280             rinvsq31         = rinv31*rinv31;
 281             rinvsq32         = rinv32*rinv32;
 282             rinvsq33         = rinv33*rinv33;
 283
 284             /**************************
 285              * CALCULATE INTERACTIONS *
 286              **************************/
 287
 288             r00              = rsq00*rinv00;
 289
 290             /* BUCKINGHAM DISPERSION/REPULSION */
 291             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 292             vvdw6            = c6_00*rinvsix;
 293             br               = cexp2_00*r00;
 294             vvdwexp          = cexp1_00*exp(-br);
 295             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 296             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 297
 298             /* Update potential sums from outer loop */
 299             vvdwsum         += vvdw;
 300
 301             fscal            = fvdw;
 302
 303             /* Calculate temporary vectorial force */
 304             tx               = fscal*dx00;
 305             ty               = fscal*dy00;
 306             tz               = fscal*dz00;
 307
 308             /* Update vectorial force */
 309             fix0            += tx;
 310             fiy0            += ty;
 311             fiz0            += tz;
 312             f[j_coord_offset+DIM*0+XX] -= tx;
 313             f[j_coord_offset+DIM*0+YY] -= ty;
 314             f[j_coord_offset+DIM*0+ZZ] -= tz;
 315
 316             /**************************
 317              * CALCULATE INTERACTIONS *
 318              **************************/
 319
 320             /* COULOMB ELECTROSTATICS */
 321             velec            = qq11*rinv11;
 322             felec            = velec*rinvsq11;
 323
 324             /* Update potential sums from outer loop */
 325             velecsum        += velec;
 326
 327             fscal            = felec;
 328
 329             /* Calculate temporary vectorial force */
 330             tx               = fscal*dx11;
 331             ty               = fscal*dy11;
 332             tz               = fscal*dz11;
 333
 334             /* Update vectorial force */
 335             fix1            += tx;
 336             fiy1            += ty;
 337             fiz1            += tz;
 338             f[j_coord_offset+DIM*1+XX] -= tx;
 339             f[j_coord_offset+DIM*1+YY] -= ty;
 340             f[j_coord_offset+DIM*1+ZZ] -= tz;
 341
 342             /**************************
 343              * CALCULATE INTERACTIONS *
 344              **************************/
 345
 346             /* COULOMB ELECTROSTATICS */
 347             velec            = qq12*rinv12;
 348             felec            = velec*rinvsq12;
 349
 350             /* Update potential sums from outer loop */
 351             velecsum        += velec;
 352
 353             fscal            = felec;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = fscal*dx12;
 357             ty               = fscal*dy12;
 358             tz               = fscal*dz12;
 359
 360             /* Update vectorial force */
 361             fix1            += tx;
 362             fiy1            += ty;
 363             fiz1            += tz;
 364             f[j_coord_offset+DIM*2+XX] -= tx;
 365             f[j_coord_offset+DIM*2+YY] -= ty;
 366             f[j_coord_offset+DIM*2+ZZ] -= tz;
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             /* COULOMB ELECTROSTATICS */
 373             velec            = qq13*rinv13;
 374             felec            = velec*rinvsq13;
 375
 376             /* Update potential sums from outer loop */
 377             velecsum        += velec;
 378
 379             fscal            = felec;
 380
 381             /* Calculate temporary vectorial force */
 382             tx               = fscal*dx13;
 383             ty               = fscal*dy13;
 384             tz               = fscal*dz13;
 385
 386             /* Update vectorial force */
 387             fix1            += tx;
 388             fiy1            += ty;
 389             fiz1            += tz;
 390             f[j_coord_offset+DIM*3+XX] -= tx;
 391             f[j_coord_offset+DIM*3+YY] -= ty;
 392             f[j_coord_offset+DIM*3+ZZ] -= tz;
 393
 394             /**************************
 395              * CALCULATE INTERACTIONS *
 396              **************************/
 397
 398             /* COULOMB ELECTROSTATICS */
 399             velec            = qq21*rinv21;
 400             felec            = velec*rinvsq21;
 401
 402             /* Update potential sums from outer loop */
 403             velecsum        += velec;
 404
 405             fscal            = felec;
 406
 407             /* Calculate temporary vectorial force */
 408             tx               = fscal*dx21;
 409             ty               = fscal*dy21;
 410             tz               = fscal*dz21;
 411
 412             /* Update vectorial force */
 413             fix2            += tx;
 414             fiy2            += ty;
 415             fiz2            += tz;
 416             f[j_coord_offset+DIM*1+XX] -= tx;
 417             f[j_coord_offset+DIM*1+YY] -= ty;
 418             f[j_coord_offset+DIM*1+ZZ] -= tz;
 419
 420             /**************************
 421              * CALCULATE INTERACTIONS *
 422              **************************/
 423
 424             /* COULOMB ELECTROSTATICS */
 425             velec            = qq22*rinv22;
 426             felec            = velec*rinvsq22;
 427
 428             /* Update potential sums from outer loop */
 429             velecsum        += velec;
 430
 431             fscal            = felec;
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = fscal*dx22;
 435             ty               = fscal*dy22;
 436             tz               = fscal*dz22;
 437
 438             /* Update vectorial force */
 439             fix2            += tx;
 440             fiy2            += ty;
 441             fiz2            += tz;
 442             f[j_coord_offset+DIM*2+XX] -= tx;
 443             f[j_coord_offset+DIM*2+YY] -= ty;
 444             f[j_coord_offset+DIM*2+ZZ] -= tz;
 445
 446             /**************************
 447              * CALCULATE INTERACTIONS *
 448              **************************/
 449
 450             /* COULOMB ELECTROSTATICS */
 451             velec            = qq23*rinv23;
 452             felec            = velec*rinvsq23;
 453
 454             /* Update potential sums from outer loop */
 455             velecsum        += velec;
 456
 457             fscal            = felec;
 458
 459             /* Calculate temporary vectorial force */
 460             tx               = fscal*dx23;
 461             ty               = fscal*dy23;
 462             tz               = fscal*dz23;
 463
 464             /* Update vectorial force */
 465             fix2            += tx;
 466             fiy2            += ty;
 467             fiz2            += tz;
 468             f[j_coord_offset+DIM*3+XX] -= tx;
 469             f[j_coord_offset+DIM*3+YY] -= ty;
 470             f[j_coord_offset+DIM*3+ZZ] -= tz;
 471
 472             /**************************
 473              * CALCULATE INTERACTIONS *
 474              **************************/
 475
 476             /* COULOMB ELECTROSTATICS */
 477             velec            = qq31*rinv31;
 478             felec            = velec*rinvsq31;
 479
 480             /* Update potential sums from outer loop */
 481             velecsum        += velec;
 482
 483             fscal            = felec;
 484
 485             /* Calculate temporary vectorial force */
 486             tx               = fscal*dx31;
 487             ty               = fscal*dy31;
 488             tz               = fscal*dz31;
 489
 490             /* Update vectorial force */
 491             fix3            += tx;
 492             fiy3            += ty;
 493             fiz3            += tz;
 494             f[j_coord_offset+DIM*1+XX] -= tx;
 495             f[j_coord_offset+DIM*1+YY] -= ty;
 496             f[j_coord_offset+DIM*1+ZZ] -= tz;
 497
 498             /**************************
 499              * CALCULATE INTERACTIONS *
 500              **************************/
 501
 502             /* COULOMB ELECTROSTATICS */
 503             velec            = qq32*rinv32;
 504             felec            = velec*rinvsq32;
 505
 506             /* Update potential sums from outer loop */
 507             velecsum        += velec;
 508
 509             fscal            = felec;
 510
 511             /* Calculate temporary vectorial force */
 512             tx               = fscal*dx32;
 513             ty               = fscal*dy32;
 514             tz               = fscal*dz32;
 515
 516             /* Update vectorial force */
 517             fix3            += tx;
 518             fiy3            += ty;
 519             fiz3            += tz;
 520             f[j_coord_offset+DIM*2+XX] -= tx;
 521             f[j_coord_offset+DIM*2+YY] -= ty;
 522             f[j_coord_offset+DIM*2+ZZ] -= tz;
 523
 524             /**************************
 525              * CALCULATE INTERACTIONS *
 526              **************************/
 527
 528             /* COULOMB ELECTROSTATICS */
 529             velec            = qq33*rinv33;
 530             felec            = velec*rinvsq33;
 531
 532             /* Update potential sums from outer loop */
 533             velecsum        += velec;
 534
 535             fscal            = felec;
 536
 537             /* Calculate temporary vectorial force */
 538             tx               = fscal*dx33;
 539             ty               = fscal*dy33;
 540             tz               = fscal*dz33;
 541
 542             /* Update vectorial force */
 543             fix3            += tx;
 544             fiy3            += ty;
 545             fiz3            += tz;
 546             f[j_coord_offset+DIM*3+XX] -= tx;
 547             f[j_coord_offset+DIM*3+YY] -= ty;
 548             f[j_coord_offset+DIM*3+ZZ] -= tz;
 549
 550             /* Inner loop uses 304 flops */
 551         }
 552         /* End of innermost loop */
 553
 554         tx = ty = tz = 0;
 555         f[i_coord_offset+DIM*0+XX] += fix0;
 556         f[i_coord_offset+DIM*0+YY] += fiy0;
 557         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 558         tx                         += fix0;
 559         ty                         += fiy0;
 560         tz                         += fiz0;
 561         f[i_coord_offset+DIM*1+XX] += fix1;
 562         f[i_coord_offset+DIM*1+YY] += fiy1;
 563         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 564         tx                         += fix1;
 565         ty                         += fiy1;
 566         tz                         += fiz1;
 567         f[i_coord_offset+DIM*2+XX] += fix2;
 568         f[i_coord_offset+DIM*2+YY] += fiy2;
 569         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 570         tx                         += fix2;
 571         ty                         += fiy2;
 572         tz                         += fiz2;
 573         f[i_coord_offset+DIM*3+XX] += fix3;
 574         f[i_coord_offset+DIM*3+YY] += fiy3;
 575         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 576         tx                         += fix3;
 577         ty                         += fiy3;
 578         tz                         += fiz3;
 579         fshift[i_shift_offset+XX]  += tx;
 580         fshift[i_shift_offset+YY]  += ty;
 581         fshift[i_shift_offset+ZZ]  += tz;
 582
 583         ggid                        = gid[iidx];
 584         /* Update potential energies */
 585         kernel_data->energygrp_elec[ggid] += velecsum;
 586         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 587
 588         /* Increment number of inner iterations */
 589         inneriter                  += j_index_end - j_index_start;
 590
 591         /* Outer loop uses 41 flops */
 592     }
 593
 594     /* Increment number of outer iterations */
 595     outeriter        += nri;
 596
 597     /* Update outer/inner flops */
 598
 599     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*304);
 600 }
 601 /*
 602  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomW4W4_F_c
 603  * Electrostatics interaction: Coulomb
 604  * VdW interaction:            Buckingham
 605  * Geometry:                   Water4-Water4
 606  * Calculate force/pot:        Force
 607  */
 608 void
 609 nb_kernel_ElecCoul_VdwBham_GeomW4W4_F_c
 610                     (t_nblist                    * gmx_restrict       nlist,
 611                      rvec                        * gmx_restrict          xx,
 612                      rvec                        * gmx_restrict          ff,
 613                      t_forcerec                  * gmx_restrict          fr,
 614                      t_mdatoms                   * gmx_restrict     mdatoms,
 615                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 616                      t_nrnb                      * gmx_restrict        nrnb)
 617 {
 618     int              i_shift_offset,i_coord_offset,j_coord_offset;
 619     int              j_index_start,j_index_end;
 620     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 621     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 622     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 623     real             *shiftvec,*fshift,*x,*f;
 624     int              vdwioffset0;
 625     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 626     int              vdwioffset1;
 627     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 628     int              vdwioffset2;
 629     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 630     int              vdwioffset3;
 631     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 632     int              vdwjidx0;
 633     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 634     int              vdwjidx1;
 635     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 636     int              vdwjidx2;
 637     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 638     int              vdwjidx3;
 639     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 640     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 641     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 642     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 643     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 644     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 645     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 646     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 647     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 648     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 649     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 650     real             velec,felec,velecsum,facel,crf,krf,krf2;
 651     real             *charge;
 652     int              nvdwtype;
 653     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 654     int              *vdwtype;
 655     real             *vdwparam;
 656
 657     x                = xx[0];
 658     f                = ff[0];
 659
 660     nri              = nlist->nri;
 661     iinr             = nlist->iinr;
 662     jindex           = nlist->jindex;
 663     jjnr             = nlist->jjnr;
 664     shiftidx         = nlist->shift;
 665     gid              = nlist->gid;
 666     shiftvec         = fr->shift_vec[0];
 667     fshift           = fr->fshift[0];
 668     facel            = fr->epsfac;
 669     charge           = mdatoms->chargeA;
 670     nvdwtype         = fr->ntype;
 671     vdwparam         = fr->nbfp;
 672     vdwtype          = mdatoms->typeA;
 673
 674     /* Setup water-specific parameters */
 675     inr              = nlist->iinr[0];
 676     iq1              = facel*charge[inr+1];
 677     iq2              = facel*charge[inr+2];
 678     iq3              = facel*charge[inr+3];
 679     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 680
 681     jq1              = charge[inr+1];
 682     jq2              = charge[inr+2];
 683     jq3              = charge[inr+3];
 684     vdwjidx0         = 3*vdwtype[inr+0];
 685     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 686     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 687     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 688     qq11             = iq1*jq1;
 689     qq12             = iq1*jq2;
 690     qq13             = iq1*jq3;
 691     qq21             = iq2*jq1;
 692     qq22             = iq2*jq2;
 693     qq23             = iq2*jq3;
 694     qq31             = iq3*jq1;
 695     qq32             = iq3*jq2;
 696     qq33             = iq3*jq3;
 697
 698     outeriter        = 0;
 699     inneriter        = 0;
 700
 701     /* Start outer loop over neighborlists */
 702     for(iidx=0; iidx<nri; iidx++)
 703     {
 704         /* Load shift vector for this list */
 705         i_shift_offset   = DIM*shiftidx[iidx];
 706         shX              = shiftvec[i_shift_offset+XX];
 707         shY              = shiftvec[i_shift_offset+YY];
 708         shZ              = shiftvec[i_shift_offset+ZZ];
 709
 710         /* Load limits for loop over neighbors */
 711         j_index_start    = jindex[iidx];
 712         j_index_end      = jindex[iidx+1];
 713
 714         /* Get outer coordinate index */
 715         inr              = iinr[iidx];
 716         i_coord_offset   = DIM*inr;
 717
 718         /* Load i particle coords and add shift vector */
 719         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 720         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 721         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 722         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 723         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 724         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 725         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 726         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 727         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 728         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 729         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 730         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 731
 732         fix0             = 0.0;
 733         fiy0             = 0.0;
 734         fiz0             = 0.0;
 735         fix1             = 0.0;
 736         fiy1             = 0.0;
 737         fiz1             = 0.0;
 738         fix2             = 0.0;
 739         fiy2             = 0.0;
 740         fiz2             = 0.0;
 741         fix3             = 0.0;
 742         fiy3             = 0.0;
 743         fiz3             = 0.0;
 744
 745         /* Start inner kernel loop */
 746         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 747         {
 748             /* Get j neighbor index, and coordinate index */
 749             jnr              = jjnr[jidx];
 750             j_coord_offset   = DIM*jnr;
 751
 752             /* load j atom coordinates */
 753             jx0              = x[j_coord_offset+DIM*0+XX];
 754             jy0              = x[j_coord_offset+DIM*0+YY];
 755             jz0              = x[j_coord_offset+DIM*0+ZZ];
 756             jx1              = x[j_coord_offset+DIM*1+XX];
 757             jy1              = x[j_coord_offset+DIM*1+YY];
 758             jz1              = x[j_coord_offset+DIM*1+ZZ];
 759             jx2              = x[j_coord_offset+DIM*2+XX];
 760             jy2              = x[j_coord_offset+DIM*2+YY];
 761             jz2              = x[j_coord_offset+DIM*2+ZZ];
 762             jx3              = x[j_coord_offset+DIM*3+XX];
 763             jy3              = x[j_coord_offset+DIM*3+YY];
 764             jz3              = x[j_coord_offset+DIM*3+ZZ];
 765
 766             /* Calculate displacement vector */
 767             dx00             = ix0 - jx0;
 768             dy00             = iy0 - jy0;
 769             dz00             = iz0 - jz0;
 770             dx11             = ix1 - jx1;
 771             dy11             = iy1 - jy1;
 772             dz11             = iz1 - jz1;
 773             dx12             = ix1 - jx2;
 774             dy12             = iy1 - jy2;
 775             dz12             = iz1 - jz2;
 776             dx13             = ix1 - jx3;
 777             dy13             = iy1 - jy3;
 778             dz13             = iz1 - jz3;
 779             dx21             = ix2 - jx1;
 780             dy21             = iy2 - jy1;
 781             dz21             = iz2 - jz1;
 782             dx22             = ix2 - jx2;
 783             dy22             = iy2 - jy2;
 784             dz22             = iz2 - jz2;
 785             dx23             = ix2 - jx3;
 786             dy23             = iy2 - jy3;
 787             dz23             = iz2 - jz3;
 788             dx31             = ix3 - jx1;
 789             dy31             = iy3 - jy1;
 790             dz31             = iz3 - jz1;
 791             dx32             = ix3 - jx2;
 792             dy32             = iy3 - jy2;
 793             dz32             = iz3 - jz2;
 794             dx33             = ix3 - jx3;
 795             dy33             = iy3 - jy3;
 796             dz33             = iz3 - jz3;
 797
 798             /* Calculate squared distance and things based on it */
 799             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 800             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 801             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 802             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 803             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 804             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 805             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 806             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 807             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 808             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 809
 810             rinv00           = gmx_invsqrt(rsq00);
 811             rinv11           = gmx_invsqrt(rsq11);
 812             rinv12           = gmx_invsqrt(rsq12);
 813             rinv13           = gmx_invsqrt(rsq13);
 814             rinv21           = gmx_invsqrt(rsq21);
 815             rinv22           = gmx_invsqrt(rsq22);
 816             rinv23           = gmx_invsqrt(rsq23);
 817             rinv31           = gmx_invsqrt(rsq31);
 818             rinv32           = gmx_invsqrt(rsq32);
 819             rinv33           = gmx_invsqrt(rsq33);
 820
 821             rinvsq00         = rinv00*rinv00;
 822             rinvsq11         = rinv11*rinv11;
 823             rinvsq12         = rinv12*rinv12;
 824             rinvsq13         = rinv13*rinv13;
 825             rinvsq21         = rinv21*rinv21;
 826             rinvsq22         = rinv22*rinv22;
 827             rinvsq23         = rinv23*rinv23;
 828             rinvsq31         = rinv31*rinv31;
 829             rinvsq32         = rinv32*rinv32;
 830             rinvsq33         = rinv33*rinv33;
 831
 832             /**************************
 833              * CALCULATE INTERACTIONS *
 834              **************************/
 835
 836             r00              = rsq00*rinv00;
 837
 838             /* BUCKINGHAM DISPERSION/REPULSION */
 839             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 840             vvdw6            = c6_00*rinvsix;
 841             br               = cexp2_00*r00;
 842             vvdwexp          = cexp1_00*exp(-br);
 843             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 844
 845             fscal            = fvdw;
 846
 847             /* Calculate temporary vectorial force */
 848             tx               = fscal*dx00;
 849             ty               = fscal*dy00;
 850             tz               = fscal*dz00;
 851
 852             /* Update vectorial force */
 853             fix0            += tx;
 854             fiy0            += ty;
 855             fiz0            += tz;
 856             f[j_coord_offset+DIM*0+XX] -= tx;
 857             f[j_coord_offset+DIM*0+YY] -= ty;
 858             f[j_coord_offset+DIM*0+ZZ] -= tz;
 859
 860             /**************************
 861              * CALCULATE INTERACTIONS *
 862              **************************/
 863
 864             /* COULOMB ELECTROSTATICS */
 865             velec            = qq11*rinv11;
 866             felec            = velec*rinvsq11;
 867
 868             fscal            = felec;
 869
 870             /* Calculate temporary vectorial force */
 871             tx               = fscal*dx11;
 872             ty               = fscal*dy11;
 873             tz               = fscal*dz11;
 874
 875             /* Update vectorial force */
 876             fix1            += tx;
 877             fiy1            += ty;
 878             fiz1            += tz;
 879             f[j_coord_offset+DIM*1+XX] -= tx;
 880             f[j_coord_offset+DIM*1+YY] -= ty;
 881             f[j_coord_offset+DIM*1+ZZ] -= tz;
 882
 883             /**************************
 884              * CALCULATE INTERACTIONS *
 885              **************************/
 886
 887             /* COULOMB ELECTROSTATICS */
 888             velec            = qq12*rinv12;
 889             felec            = velec*rinvsq12;
 890
 891             fscal            = felec;
 892
 893             /* Calculate temporary vectorial force */
 894             tx               = fscal*dx12;
 895             ty               = fscal*dy12;
 896             tz               = fscal*dz12;
 897
 898             /* Update vectorial force */
 899             fix1            += tx;
 900             fiy1            += ty;
 901             fiz1            += tz;
 902             f[j_coord_offset+DIM*2+XX] -= tx;
 903             f[j_coord_offset+DIM*2+YY] -= ty;
 904             f[j_coord_offset+DIM*2+ZZ] -= tz;
 905
 906             /**************************
 907              * CALCULATE INTERACTIONS *
 908              **************************/
 909
 910             /* COULOMB ELECTROSTATICS */
 911             velec            = qq13*rinv13;
 912             felec            = velec*rinvsq13;
 913
 914             fscal            = felec;
 915
 916             /* Calculate temporary vectorial force */
 917             tx               = fscal*dx13;
 918             ty               = fscal*dy13;
 919             tz               = fscal*dz13;
 920
 921             /* Update vectorial force */
 922             fix1            += tx;
 923             fiy1            += ty;
 924             fiz1            += tz;
 925             f[j_coord_offset+DIM*3+XX] -= tx;
 926             f[j_coord_offset+DIM*3+YY] -= ty;
 927             f[j_coord_offset+DIM*3+ZZ] -= tz;
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             /* COULOMB ELECTROSTATICS */
 934             velec            = qq21*rinv21;
 935             felec            = velec*rinvsq21;
 936
 937             fscal            = felec;
 938
 939             /* Calculate temporary vectorial force */
 940             tx               = fscal*dx21;
 941             ty               = fscal*dy21;
 942             tz               = fscal*dz21;
 943
 944             /* Update vectorial force */
 945             fix2            += tx;
 946             fiy2            += ty;
 947             fiz2            += tz;
 948             f[j_coord_offset+DIM*1+XX] -= tx;
 949             f[j_coord_offset+DIM*1+YY] -= ty;
 950             f[j_coord_offset+DIM*1+ZZ] -= tz;
 951
 952             /**************************
 953              * CALCULATE INTERACTIONS *
 954              **************************/
 955
 956             /* COULOMB ELECTROSTATICS */
 957             velec            = qq22*rinv22;
 958             felec            = velec*rinvsq22;
 959
 960             fscal            = felec;
 961
 962             /* Calculate temporary vectorial force */
 963             tx               = fscal*dx22;
 964             ty               = fscal*dy22;
 965             tz               = fscal*dz22;
 966
 967             /* Update vectorial force */
 968             fix2            += tx;
 969             fiy2            += ty;
 970             fiz2            += tz;
 971             f[j_coord_offset+DIM*2+XX] -= tx;
 972             f[j_coord_offset+DIM*2+YY] -= ty;
 973             f[j_coord_offset+DIM*2+ZZ] -= tz;
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             /* COULOMB ELECTROSTATICS */
 980             velec            = qq23*rinv23;
 981             felec            = velec*rinvsq23;
 982
 983             fscal            = felec;
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = fscal*dx23;
 987             ty               = fscal*dy23;
 988             tz               = fscal*dz23;
 989
 990             /* Update vectorial force */
 991             fix2            += tx;
 992             fiy2            += ty;
 993             fiz2            += tz;
 994             f[j_coord_offset+DIM*3+XX] -= tx;
 995             f[j_coord_offset+DIM*3+YY] -= ty;
 996             f[j_coord_offset+DIM*3+ZZ] -= tz;
 997
 998             /**************************
 999              * CALCULATE INTERACTIONS *
1000              **************************/
1001
1002             /* COULOMB ELECTROSTATICS */
1003             velec            = qq31*rinv31;
1004             felec            = velec*rinvsq31;
1005
1006             fscal            = felec;
1007
1008             /* Calculate temporary vectorial force */
1009             tx               = fscal*dx31;
1010             ty               = fscal*dy31;
1011             tz               = fscal*dz31;
1012
1013             /* Update vectorial force */
1014             fix3            += tx;
1015             fiy3            += ty;
1016             fiz3            += tz;
1017             f[j_coord_offset+DIM*1+XX] -= tx;
1018             f[j_coord_offset+DIM*1+YY] -= ty;
1019             f[j_coord_offset+DIM*1+ZZ] -= tz;
1020
1021             /**************************
1022              * CALCULATE INTERACTIONS *
1023              **************************/
1024
1025             /* COULOMB ELECTROSTATICS */
1026             velec            = qq32*rinv32;
1027             felec            = velec*rinvsq32;
1028
1029             fscal            = felec;
1030
1031             /* Calculate temporary vectorial force */
1032             tx               = fscal*dx32;
1033             ty               = fscal*dy32;
1034             tz               = fscal*dz32;
1035
1036             /* Update vectorial force */
1037             fix3            += tx;
1038             fiy3            += ty;
1039             fiz3            += tz;
1040             f[j_coord_offset+DIM*2+XX] -= tx;
1041             f[j_coord_offset+DIM*2+YY] -= ty;
1042             f[j_coord_offset+DIM*2+ZZ] -= tz;
1043
1044             /**************************
1045              * CALCULATE INTERACTIONS *
1046              **************************/
1047
1048             /* COULOMB ELECTROSTATICS */
1049             velec            = qq33*rinv33;
1050             felec            = velec*rinvsq33;
1051
1052             fscal            = felec;
1053
1054             /* Calculate temporary vectorial force */
1055             tx               = fscal*dx33;
1056             ty               = fscal*dy33;
1057             tz               = fscal*dz33;
1058
1059             /* Update vectorial force */
1060             fix3            += tx;
1061             fiy3            += ty;
1062             fiz3            += tz;
1063             f[j_coord_offset+DIM*3+XX] -= tx;
1064             f[j_coord_offset+DIM*3+YY] -= ty;
1065             f[j_coord_offset+DIM*3+ZZ] -= tz;
1066
1067             /* Inner loop uses 292 flops */
1068         }
1069         /* End of innermost loop */
1070
1071         tx = ty = tz = 0;
1072         f[i_coord_offset+DIM*0+XX] += fix0;
1073         f[i_coord_offset+DIM*0+YY] += fiy0;
1074         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1075         tx                         += fix0;
1076         ty                         += fiy0;
1077         tz                         += fiz0;
1078         f[i_coord_offset+DIM*1+XX] += fix1;
1079         f[i_coord_offset+DIM*1+YY] += fiy1;
1080         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1081         tx                         += fix1;
1082         ty                         += fiy1;
1083         tz                         += fiz1;
1084         f[i_coord_offset+DIM*2+XX] += fix2;
1085         f[i_coord_offset+DIM*2+YY] += fiy2;
1086         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1087         tx                         += fix2;
1088         ty                         += fiy2;
1089         tz                         += fiz2;
1090         f[i_coord_offset+DIM*3+XX] += fix3;
1091         f[i_coord_offset+DIM*3+YY] += fiy3;
1092         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1093         tx                         += fix3;
1094         ty                         += fiy3;
1095         tz                         += fiz3;
1096         fshift[i_shift_offset+XX]  += tx;
1097         fshift[i_shift_offset+YY]  += ty;
1098         fshift[i_shift_offset+ZZ]  += tz;
1099
1100         /* Increment number of inner iterations */
1101         inneriter                  += j_index_end - j_index_start;
1102
1103         /* Outer loop uses 39 flops */
1104     }
1105
1106     /* Increment number of outer iterations */
1107     outeriter        += nri;
1108
1109     /* Update outer/inner flops */
1110
1111     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*292);
1112 }