src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_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_VdwCSTab_GeomW3W3_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_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              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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     int              vfitab;
 100     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 101     real             *vftab;
 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     vftab            = kernel_data->table_vdw->data;
 121     vftabscale       = kernel_data->table_vdw->scale;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq0              = facel*charge[inr+0];
 126     iq1              = facel*charge[inr+1];
 127     iq2              = facel*charge[inr+2];
 128     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     jq0              = charge[inr+0];
 131     jq1              = charge[inr+1];
 132     jq2              = charge[inr+2];
 133     vdwjidx0         = 2*vdwtype[inr+0];
 134     qq00             = iq0*jq0;
 135     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 136     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 137     qq01             = iq0*jq1;
 138     qq02             = iq0*jq2;
 139     qq10             = iq1*jq0;
 140     qq11             = iq1*jq1;
 141     qq12             = iq1*jq2;
 142     qq20             = iq2*jq0;
 143     qq21             = iq2*jq1;
 144     qq22             = iq2*jq2;
 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
 177         fix0             = 0.0;
 178         fiy0             = 0.0;
 179         fiz0             = 0.0;
 180         fix1             = 0.0;
 181         fiy1             = 0.0;
 182         fiz1             = 0.0;
 183         fix2             = 0.0;
 184         fiy2             = 0.0;
 185         fiz2             = 0.0;
 186
 187         /* Reset potential sums */
 188         velecsum         = 0.0;
 189         vvdwsum          = 0.0;
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 193         {
 194             /* Get j neighbor index, and coordinate index */
 195             jnr              = jjnr[jidx];
 196             j_coord_offset   = DIM*jnr;
 197
 198             /* load j atom coordinates */
 199             jx0              = x[j_coord_offset+DIM*0+XX];
 200             jy0              = x[j_coord_offset+DIM*0+YY];
 201             jz0              = x[j_coord_offset+DIM*0+ZZ];
 202             jx1              = x[j_coord_offset+DIM*1+XX];
 203             jy1              = x[j_coord_offset+DIM*1+YY];
 204             jz1              = x[j_coord_offset+DIM*1+ZZ];
 205             jx2              = x[j_coord_offset+DIM*2+XX];
 206             jy2              = x[j_coord_offset+DIM*2+YY];
 207             jz2              = x[j_coord_offset+DIM*2+ZZ];
 208
 209             /* Calculate displacement vector */
 210             dx00             = ix0 - jx0;
 211             dy00             = iy0 - jy0;
 212             dz00             = iz0 - jz0;
 213             dx01             = ix0 - jx1;
 214             dy01             = iy0 - jy1;
 215             dz01             = iz0 - jz1;
 216             dx02             = ix0 - jx2;
 217             dy02             = iy0 - jy2;
 218             dz02             = iz0 - jz2;
 219             dx10             = ix1 - jx0;
 220             dy10             = iy1 - jy0;
 221             dz10             = iz1 - 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             dx20             = ix2 - jx0;
 229             dy20             = iy2 - jy0;
 230             dz20             = iz2 - jz0;
 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
 238             /* Calculate squared distance and things based on it */
 239             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 240             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 241             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 242             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 243             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 244             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 245             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 246             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 247             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 248
 249             rinv00           = gmx_invsqrt(rsq00);
 250             rinv01           = gmx_invsqrt(rsq01);
 251             rinv02           = gmx_invsqrt(rsq02);
 252             rinv10           = gmx_invsqrt(rsq10);
 253             rinv11           = gmx_invsqrt(rsq11);
 254             rinv12           = gmx_invsqrt(rsq12);
 255             rinv20           = gmx_invsqrt(rsq20);
 256             rinv21           = gmx_invsqrt(rsq21);
 257             rinv22           = gmx_invsqrt(rsq22);
 258
 259             rinvsq00         = rinv00*rinv00;
 260             rinvsq01         = rinv01*rinv01;
 261             rinvsq02         = rinv02*rinv02;
 262             rinvsq10         = rinv10*rinv10;
 263             rinvsq11         = rinv11*rinv11;
 264             rinvsq12         = rinv12*rinv12;
 265             rinvsq20         = rinv20*rinv20;
 266             rinvsq21         = rinv21*rinv21;
 267             rinvsq22         = rinv22*rinv22;
 268
 269             /**************************
 270              * CALCULATE INTERACTIONS *
 271              **************************/
 272
 273             r00              = rsq00*rinv00;
 274
 275             /* Calculate table index by multiplying r with table scale and truncate to integer */
 276             rt               = r00*vftabscale;
 277             vfitab           = rt;
 278             vfeps            = rt-vfitab;
 279             vfitab           = 2*4*vfitab;
 280
 281             /* COULOMB ELECTROSTATICS */
 282             velec            = qq00*rinv00;
 283             felec            = velec*rinvsq00;
 284
 285             /* CUBIC SPLINE TABLE DISPERSION */
 286             vfitab          += 0;
 287             Y                = vftab[vfitab];
 288             F                = vftab[vfitab+1];
 289             Geps             = vfeps*vftab[vfitab+2];
 290             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 291             Fp               = F+Geps+Heps2;
 292             VV               = Y+vfeps*Fp;
 293             vvdw6            = c6_00*VV;
 294             FF               = Fp+Geps+2.0*Heps2;
 295             fvdw6            = c6_00*FF;
 296
 297             /* CUBIC SPLINE TABLE REPULSION */
 298             Y                = vftab[vfitab+4];
 299             F                = vftab[vfitab+5];
 300             Geps             = vfeps*vftab[vfitab+6];
 301             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 302             Fp               = F+Geps+Heps2;
 303             VV               = Y+vfeps*Fp;
 304             vvdw12           = c12_00*VV;
 305             FF               = Fp+Geps+2.0*Heps2;
 306             fvdw12           = c12_00*FF;
 307             vvdw             = vvdw12+vvdw6;
 308             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 309
 310             /* Update potential sums from outer loop */
 311             velecsum        += velec;
 312             vvdwsum         += vvdw;
 313
 314             fscal            = felec+fvdw;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = fscal*dx00;
 318             ty               = fscal*dy00;
 319             tz               = fscal*dz00;
 320
 321             /* Update vectorial force */
 322             fix0            += tx;
 323             fiy0            += ty;
 324             fiz0            += tz;
 325             f[j_coord_offset+DIM*0+XX] -= tx;
 326             f[j_coord_offset+DIM*0+YY] -= ty;
 327             f[j_coord_offset+DIM*0+ZZ] -= tz;
 328
 329             /**************************
 330              * CALCULATE INTERACTIONS *
 331              **************************/
 332
 333             /* COULOMB ELECTROSTATICS */
 334             velec            = qq01*rinv01;
 335             felec            = velec*rinvsq01;
 336
 337             /* Update potential sums from outer loop */
 338             velecsum        += velec;
 339
 340             fscal            = felec;
 341
 342             /* Calculate temporary vectorial force */
 343             tx               = fscal*dx01;
 344             ty               = fscal*dy01;
 345             tz               = fscal*dz01;
 346
 347             /* Update vectorial force */
 348             fix0            += tx;
 349             fiy0            += ty;
 350             fiz0            += tz;
 351             f[j_coord_offset+DIM*1+XX] -= tx;
 352             f[j_coord_offset+DIM*1+YY] -= ty;
 353             f[j_coord_offset+DIM*1+ZZ] -= tz;
 354
 355             /**************************
 356              * CALCULATE INTERACTIONS *
 357              **************************/
 358
 359             /* COULOMB ELECTROSTATICS */
 360             velec            = qq02*rinv02;
 361             felec            = velec*rinvsq02;
 362
 363             /* Update potential sums from outer loop */
 364             velecsum        += velec;
 365
 366             fscal            = felec;
 367
 368             /* Calculate temporary vectorial force */
 369             tx               = fscal*dx02;
 370             ty               = fscal*dy02;
 371             tz               = fscal*dz02;
 372
 373             /* Update vectorial force */
 374             fix0            += tx;
 375             fiy0            += ty;
 376             fiz0            += tz;
 377             f[j_coord_offset+DIM*2+XX] -= tx;
 378             f[j_coord_offset+DIM*2+YY] -= ty;
 379             f[j_coord_offset+DIM*2+ZZ] -= tz;
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             /* COULOMB ELECTROSTATICS */
 386             velec            = qq10*rinv10;
 387             felec            = velec*rinvsq10;
 388
 389             /* Update potential sums from outer loop */
 390             velecsum        += velec;
 391
 392             fscal            = felec;
 393
 394             /* Calculate temporary vectorial force */
 395             tx               = fscal*dx10;
 396             ty               = fscal*dy10;
 397             tz               = fscal*dz10;
 398
 399             /* Update vectorial force */
 400             fix1            += tx;
 401             fiy1            += ty;
 402             fiz1            += tz;
 403             f[j_coord_offset+DIM*0+XX] -= tx;
 404             f[j_coord_offset+DIM*0+YY] -= ty;
 405             f[j_coord_offset+DIM*0+ZZ] -= tz;
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             /* COULOMB ELECTROSTATICS */
 412             velec            = qq11*rinv11;
 413             felec            = velec*rinvsq11;
 414
 415             /* Update potential sums from outer loop */
 416             velecsum        += velec;
 417
 418             fscal            = felec;
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = fscal*dx11;
 422             ty               = fscal*dy11;
 423             tz               = fscal*dz11;
 424
 425             /* Update vectorial force */
 426             fix1            += tx;
 427             fiy1            += ty;
 428             fiz1            += tz;
 429             f[j_coord_offset+DIM*1+XX] -= tx;
 430             f[j_coord_offset+DIM*1+YY] -= ty;
 431             f[j_coord_offset+DIM*1+ZZ] -= tz;
 432
 433             /**************************
 434              * CALCULATE INTERACTIONS *
 435              **************************/
 436
 437             /* COULOMB ELECTROSTATICS */
 438             velec            = qq12*rinv12;
 439             felec            = velec*rinvsq12;
 440
 441             /* Update potential sums from outer loop */
 442             velecsum        += velec;
 443
 444             fscal            = felec;
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = fscal*dx12;
 448             ty               = fscal*dy12;
 449             tz               = fscal*dz12;
 450
 451             /* Update vectorial force */
 452             fix1            += tx;
 453             fiy1            += ty;
 454             fiz1            += tz;
 455             f[j_coord_offset+DIM*2+XX] -= tx;
 456             f[j_coord_offset+DIM*2+YY] -= ty;
 457             f[j_coord_offset+DIM*2+ZZ] -= tz;
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             /* COULOMB ELECTROSTATICS */
 464             velec            = qq20*rinv20;
 465             felec            = velec*rinvsq20;
 466
 467             /* Update potential sums from outer loop */
 468             velecsum        += velec;
 469
 470             fscal            = felec;
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = fscal*dx20;
 474             ty               = fscal*dy20;
 475             tz               = fscal*dz20;
 476
 477             /* Update vectorial force */
 478             fix2            += tx;
 479             fiy2            += ty;
 480             fiz2            += tz;
 481             f[j_coord_offset+DIM*0+XX] -= tx;
 482             f[j_coord_offset+DIM*0+YY] -= ty;
 483             f[j_coord_offset+DIM*0+ZZ] -= tz;
 484
 485             /**************************
 486              * CALCULATE INTERACTIONS *
 487              **************************/
 488
 489             /* COULOMB ELECTROSTATICS */
 490             velec            = qq21*rinv21;
 491             felec            = velec*rinvsq21;
 492
 493             /* Update potential sums from outer loop */
 494             velecsum        += velec;
 495
 496             fscal            = felec;
 497
 498             /* Calculate temporary vectorial force */
 499             tx               = fscal*dx21;
 500             ty               = fscal*dy21;
 501             tz               = fscal*dz21;
 502
 503             /* Update vectorial force */
 504             fix2            += tx;
 505             fiy2            += ty;
 506             fiz2            += tz;
 507             f[j_coord_offset+DIM*1+XX] -= tx;
 508             f[j_coord_offset+DIM*1+YY] -= ty;
 509             f[j_coord_offset+DIM*1+ZZ] -= tz;
 510
 511             /**************************
 512              * CALCULATE INTERACTIONS *
 513              **************************/
 514
 515             /* COULOMB ELECTROSTATICS */
 516             velec            = qq22*rinv22;
 517             felec            = velec*rinvsq22;
 518
 519             /* Update potential sums from outer loop */
 520             velecsum        += velec;
 521
 522             fscal            = felec;
 523
 524             /* Calculate temporary vectorial force */
 525             tx               = fscal*dx22;
 526             ty               = fscal*dy22;
 527             tz               = fscal*dz22;
 528
 529             /* Update vectorial force */
 530             fix2            += tx;
 531             fiy2            += ty;
 532             fiz2            += tz;
 533             f[j_coord_offset+DIM*2+XX] -= tx;
 534             f[j_coord_offset+DIM*2+YY] -= ty;
 535             f[j_coord_offset+DIM*2+ZZ] -= tz;
 536
 537             /* Inner loop uses 277 flops */
 538         }
 539         /* End of innermost loop */
 540
 541         tx = ty = tz = 0;
 542         f[i_coord_offset+DIM*0+XX] += fix0;
 543         f[i_coord_offset+DIM*0+YY] += fiy0;
 544         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 545         tx                         += fix0;
 546         ty                         += fiy0;
 547         tz                         += fiz0;
 548         f[i_coord_offset+DIM*1+XX] += fix1;
 549         f[i_coord_offset+DIM*1+YY] += fiy1;
 550         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 551         tx                         += fix1;
 552         ty                         += fiy1;
 553         tz                         += fiz1;
 554         f[i_coord_offset+DIM*2+XX] += fix2;
 555         f[i_coord_offset+DIM*2+YY] += fiy2;
 556         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 557         tx                         += fix2;
 558         ty                         += fiy2;
 559         tz                         += fiz2;
 560         fshift[i_shift_offset+XX]  += tx;
 561         fshift[i_shift_offset+YY]  += ty;
 562         fshift[i_shift_offset+ZZ]  += tz;
 563
 564         ggid                        = gid[iidx];
 565         /* Update potential energies */
 566         kernel_data->energygrp_elec[ggid] += velecsum;
 567         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 568
 569         /* Increment number of inner iterations */
 570         inneriter                  += j_index_end - j_index_start;
 571
 572         /* Outer loop uses 32 flops */
 573     }
 574
 575     /* Increment number of outer iterations */
 576     outeriter        += nri;
 577
 578     /* Update outer/inner flops */
 579
 580     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*277);
 581 }
 582 /*
 583  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_c
 584  * Electrostatics interaction: Coulomb
 585  * VdW interaction:            CubicSplineTable
 586  * Geometry:                   Water3-Water3
 587  * Calculate force/pot:        Force
 588  */
 589 void
 590 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_c
 591                     (t_nblist                    * gmx_restrict       nlist,
 592                      rvec                        * gmx_restrict          xx,
 593                      rvec                        * gmx_restrict          ff,
 594                      t_forcerec                  * gmx_restrict          fr,
 595                      t_mdatoms                   * gmx_restrict     mdatoms,
 596                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 597                      t_nrnb                      * gmx_restrict        nrnb)
 598 {
 599     int              i_shift_offset,i_coord_offset,j_coord_offset;
 600     int              j_index_start,j_index_end;
 601     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 602     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 603     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 604     real             *shiftvec,*fshift,*x,*f;
 605     int              vdwioffset0;
 606     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 607     int              vdwioffset1;
 608     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 609     int              vdwioffset2;
 610     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 611     int              vdwjidx0;
 612     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 613     int              vdwjidx1;
 614     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 615     int              vdwjidx2;
 616     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 617     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 618     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 619     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 620     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 621     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 622     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 623     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 624     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 625     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 626     real             velec,felec,velecsum,facel,crf,krf,krf2;
 627     real             *charge;
 628     int              nvdwtype;
 629     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 630     int              *vdwtype;
 631     real             *vdwparam;
 632     int              vfitab;
 633     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 634     real             *vftab;
 635
 636     x                = xx[0];
 637     f                = ff[0];
 638
 639     nri              = nlist->nri;
 640     iinr             = nlist->iinr;
 641     jindex           = nlist->jindex;
 642     jjnr             = nlist->jjnr;
 643     shiftidx         = nlist->shift;
 644     gid              = nlist->gid;
 645     shiftvec         = fr->shift_vec[0];
 646     fshift           = fr->fshift[0];
 647     facel            = fr->epsfac;
 648     charge           = mdatoms->chargeA;
 649     nvdwtype         = fr->ntype;
 650     vdwparam         = fr->nbfp;
 651     vdwtype          = mdatoms->typeA;
 652
 653     vftab            = kernel_data->table_vdw->data;
 654     vftabscale       = kernel_data->table_vdw->scale;
 655
 656     /* Setup water-specific parameters */
 657     inr              = nlist->iinr[0];
 658     iq0              = facel*charge[inr+0];
 659     iq1              = facel*charge[inr+1];
 660     iq2              = facel*charge[inr+2];
 661     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 662
 663     jq0              = charge[inr+0];
 664     jq1              = charge[inr+1];
 665     jq2              = charge[inr+2];
 666     vdwjidx0         = 2*vdwtype[inr+0];
 667     qq00             = iq0*jq0;
 668     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 669     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 670     qq01             = iq0*jq1;
 671     qq02             = iq0*jq2;
 672     qq10             = iq1*jq0;
 673     qq11             = iq1*jq1;
 674     qq12             = iq1*jq2;
 675     qq20             = iq2*jq0;
 676     qq21             = iq2*jq1;
 677     qq22             = iq2*jq2;
 678
 679     outeriter        = 0;
 680     inneriter        = 0;
 681
 682     /* Start outer loop over neighborlists */
 683     for(iidx=0; iidx<nri; iidx++)
 684     {
 685         /* Load shift vector for this list */
 686         i_shift_offset   = DIM*shiftidx[iidx];
 687         shX              = shiftvec[i_shift_offset+XX];
 688         shY              = shiftvec[i_shift_offset+YY];
 689         shZ              = shiftvec[i_shift_offset+ZZ];
 690
 691         /* Load limits for loop over neighbors */
 692         j_index_start    = jindex[iidx];
 693         j_index_end      = jindex[iidx+1];
 694
 695         /* Get outer coordinate index */
 696         inr              = iinr[iidx];
 697         i_coord_offset   = DIM*inr;
 698
 699         /* Load i particle coords and add shift vector */
 700         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 701         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 702         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 703         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 704         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 705         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 706         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 707         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 708         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 709
 710         fix0             = 0.0;
 711         fiy0             = 0.0;
 712         fiz0             = 0.0;
 713         fix1             = 0.0;
 714         fiy1             = 0.0;
 715         fiz1             = 0.0;
 716         fix2             = 0.0;
 717         fiy2             = 0.0;
 718         fiz2             = 0.0;
 719
 720         /* Start inner kernel loop */
 721         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 722         {
 723             /* Get j neighbor index, and coordinate index */
 724             jnr              = jjnr[jidx];
 725             j_coord_offset   = DIM*jnr;
 726
 727             /* load j atom coordinates */
 728             jx0              = x[j_coord_offset+DIM*0+XX];
 729             jy0              = x[j_coord_offset+DIM*0+YY];
 730             jz0              = x[j_coord_offset+DIM*0+ZZ];
 731             jx1              = x[j_coord_offset+DIM*1+XX];
 732             jy1              = x[j_coord_offset+DIM*1+YY];
 733             jz1              = x[j_coord_offset+DIM*1+ZZ];
 734             jx2              = x[j_coord_offset+DIM*2+XX];
 735             jy2              = x[j_coord_offset+DIM*2+YY];
 736             jz2              = x[j_coord_offset+DIM*2+ZZ];
 737
 738             /* Calculate displacement vector */
 739             dx00             = ix0 - jx0;
 740             dy00             = iy0 - jy0;
 741             dz00             = iz0 - jz0;
 742             dx01             = ix0 - jx1;
 743             dy01             = iy0 - jy1;
 744             dz01             = iz0 - jz1;
 745             dx02             = ix0 - jx2;
 746             dy02             = iy0 - jy2;
 747             dz02             = iz0 - jz2;
 748             dx10             = ix1 - jx0;
 749             dy10             = iy1 - jy0;
 750             dz10             = iz1 - jz0;
 751             dx11             = ix1 - jx1;
 752             dy11             = iy1 - jy1;
 753             dz11             = iz1 - jz1;
 754             dx12             = ix1 - jx2;
 755             dy12             = iy1 - jy2;
 756             dz12             = iz1 - jz2;
 757             dx20             = ix2 - jx0;
 758             dy20             = iy2 - jy0;
 759             dz20             = iz2 - jz0;
 760             dx21             = ix2 - jx1;
 761             dy21             = iy2 - jy1;
 762             dz21             = iz2 - jz1;
 763             dx22             = ix2 - jx2;
 764             dy22             = iy2 - jy2;
 765             dz22             = iz2 - jz2;
 766
 767             /* Calculate squared distance and things based on it */
 768             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 769             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 770             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 771             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 772             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 773             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 774             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 775             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 776             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 777
 778             rinv00           = gmx_invsqrt(rsq00);
 779             rinv01           = gmx_invsqrt(rsq01);
 780             rinv02           = gmx_invsqrt(rsq02);
 781             rinv10           = gmx_invsqrt(rsq10);
 782             rinv11           = gmx_invsqrt(rsq11);
 783             rinv12           = gmx_invsqrt(rsq12);
 784             rinv20           = gmx_invsqrt(rsq20);
 785             rinv21           = gmx_invsqrt(rsq21);
 786             rinv22           = gmx_invsqrt(rsq22);
 787
 788             rinvsq00         = rinv00*rinv00;
 789             rinvsq01         = rinv01*rinv01;
 790             rinvsq02         = rinv02*rinv02;
 791             rinvsq10         = rinv10*rinv10;
 792             rinvsq11         = rinv11*rinv11;
 793             rinvsq12         = rinv12*rinv12;
 794             rinvsq20         = rinv20*rinv20;
 795             rinvsq21         = rinv21*rinv21;
 796             rinvsq22         = rinv22*rinv22;
 797
 798             /**************************
 799              * CALCULATE INTERACTIONS *
 800              **************************/
 801
 802             r00              = rsq00*rinv00;
 803
 804             /* Calculate table index by multiplying r with table scale and truncate to integer */
 805             rt               = r00*vftabscale;
 806             vfitab           = rt;
 807             vfeps            = rt-vfitab;
 808             vfitab           = 2*4*vfitab;
 809
 810             /* COULOMB ELECTROSTATICS */
 811             velec            = qq00*rinv00;
 812             felec            = velec*rinvsq00;
 813
 814             /* CUBIC SPLINE TABLE DISPERSION */
 815             vfitab          += 0;
 816             F                = vftab[vfitab+1];
 817             Geps             = vfeps*vftab[vfitab+2];
 818             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 819             Fp               = F+Geps+Heps2;
 820             FF               = Fp+Geps+2.0*Heps2;
 821             fvdw6            = c6_00*FF;
 822
 823             /* CUBIC SPLINE TABLE REPULSION */
 824             F                = vftab[vfitab+5];
 825             Geps             = vfeps*vftab[vfitab+6];
 826             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 827             Fp               = F+Geps+Heps2;
 828             FF               = Fp+Geps+2.0*Heps2;
 829             fvdw12           = c12_00*FF;
 830             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 831
 832             fscal            = felec+fvdw;
 833
 834             /* Calculate temporary vectorial force */
 835             tx               = fscal*dx00;
 836             ty               = fscal*dy00;
 837             tz               = fscal*dz00;
 838
 839             /* Update vectorial force */
 840             fix0            += tx;
 841             fiy0            += ty;
 842             fiz0            += tz;
 843             f[j_coord_offset+DIM*0+XX] -= tx;
 844             f[j_coord_offset+DIM*0+YY] -= ty;
 845             f[j_coord_offset+DIM*0+ZZ] -= tz;
 846
 847             /**************************
 848              * CALCULATE INTERACTIONS *
 849              **************************/
 850
 851             /* COULOMB ELECTROSTATICS */
 852             velec            = qq01*rinv01;
 853             felec            = velec*rinvsq01;
 854
 855             fscal            = felec;
 856
 857             /* Calculate temporary vectorial force */
 858             tx               = fscal*dx01;
 859             ty               = fscal*dy01;
 860             tz               = fscal*dz01;
 861
 862             /* Update vectorial force */
 863             fix0            += tx;
 864             fiy0            += ty;
 865             fiz0            += tz;
 866             f[j_coord_offset+DIM*1+XX] -= tx;
 867             f[j_coord_offset+DIM*1+YY] -= ty;
 868             f[j_coord_offset+DIM*1+ZZ] -= tz;
 869
 870             /**************************
 871              * CALCULATE INTERACTIONS *
 872              **************************/
 873
 874             /* COULOMB ELECTROSTATICS */
 875             velec            = qq02*rinv02;
 876             felec            = velec*rinvsq02;
 877
 878             fscal            = felec;
 879
 880             /* Calculate temporary vectorial force */
 881             tx               = fscal*dx02;
 882             ty               = fscal*dy02;
 883             tz               = fscal*dz02;
 884
 885             /* Update vectorial force */
 886             fix0            += tx;
 887             fiy0            += ty;
 888             fiz0            += tz;
 889             f[j_coord_offset+DIM*2+XX] -= tx;
 890             f[j_coord_offset+DIM*2+YY] -= ty;
 891             f[j_coord_offset+DIM*2+ZZ] -= tz;
 892
 893             /**************************
 894              * CALCULATE INTERACTIONS *
 895              **************************/
 896
 897             /* COULOMB ELECTROSTATICS */
 898             velec            = qq10*rinv10;
 899             felec            = velec*rinvsq10;
 900
 901             fscal            = felec;
 902
 903             /* Calculate temporary vectorial force */
 904             tx               = fscal*dx10;
 905             ty               = fscal*dy10;
 906             tz               = fscal*dz10;
 907
 908             /* Update vectorial force */
 909             fix1            += tx;
 910             fiy1            += ty;
 911             fiz1            += tz;
 912             f[j_coord_offset+DIM*0+XX] -= tx;
 913             f[j_coord_offset+DIM*0+YY] -= ty;
 914             f[j_coord_offset+DIM*0+ZZ] -= tz;
 915
 916             /**************************
 917              * CALCULATE INTERACTIONS *
 918              **************************/
 919
 920             /* COULOMB ELECTROSTATICS */
 921             velec            = qq11*rinv11;
 922             felec            = velec*rinvsq11;
 923
 924             fscal            = felec;
 925
 926             /* Calculate temporary vectorial force */
 927             tx               = fscal*dx11;
 928             ty               = fscal*dy11;
 929             tz               = fscal*dz11;
 930
 931             /* Update vectorial force */
 932             fix1            += tx;
 933             fiy1            += ty;
 934             fiz1            += tz;
 935             f[j_coord_offset+DIM*1+XX] -= tx;
 936             f[j_coord_offset+DIM*1+YY] -= ty;
 937             f[j_coord_offset+DIM*1+ZZ] -= tz;
 938
 939             /**************************
 940              * CALCULATE INTERACTIONS *
 941              **************************/
 942
 943             /* COULOMB ELECTROSTATICS */
 944             velec            = qq12*rinv12;
 945             felec            = velec*rinvsq12;
 946
 947             fscal            = felec;
 948
 949             /* Calculate temporary vectorial force */
 950             tx               = fscal*dx12;
 951             ty               = fscal*dy12;
 952             tz               = fscal*dz12;
 953
 954             /* Update vectorial force */
 955             fix1            += tx;
 956             fiy1            += ty;
 957             fiz1            += tz;
 958             f[j_coord_offset+DIM*2+XX] -= tx;
 959             f[j_coord_offset+DIM*2+YY] -= ty;
 960             f[j_coord_offset+DIM*2+ZZ] -= tz;
 961
 962             /**************************
 963              * CALCULATE INTERACTIONS *
 964              **************************/
 965
 966             /* COULOMB ELECTROSTATICS */
 967             velec            = qq20*rinv20;
 968             felec            = velec*rinvsq20;
 969
 970             fscal            = felec;
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = fscal*dx20;
 974             ty               = fscal*dy20;
 975             tz               = fscal*dz20;
 976
 977             /* Update vectorial force */
 978             fix2            += tx;
 979             fiy2            += ty;
 980             fiz2            += tz;
 981             f[j_coord_offset+DIM*0+XX] -= tx;
 982             f[j_coord_offset+DIM*0+YY] -= ty;
 983             f[j_coord_offset+DIM*0+ZZ] -= tz;
 984
 985             /**************************
 986              * CALCULATE INTERACTIONS *
 987              **************************/
 988
 989             /* COULOMB ELECTROSTATICS */
 990             velec            = qq21*rinv21;
 991             felec            = velec*rinvsq21;
 992
 993             fscal            = felec;
 994
 995             /* Calculate temporary vectorial force */
 996             tx               = fscal*dx21;
 997             ty               = fscal*dy21;
 998             tz               = fscal*dz21;
 999
1000             /* Update vectorial force */
1001             fix2            += tx;
1002             fiy2            += ty;
1003             fiz2            += tz;
1004             f[j_coord_offset+DIM*1+XX] -= tx;
1005             f[j_coord_offset+DIM*1+YY] -= ty;
1006             f[j_coord_offset+DIM*1+ZZ] -= tz;
1007
1008             /**************************
1009              * CALCULATE INTERACTIONS *
1010              **************************/
1011
1012             /* COULOMB ELECTROSTATICS */
1013             velec            = qq22*rinv22;
1014             felec            = velec*rinvsq22;
1015
1016             fscal            = felec;
1017
1018             /* Calculate temporary vectorial force */
1019             tx               = fscal*dx22;
1020             ty               = fscal*dy22;
1021             tz               = fscal*dz22;
1022
1023             /* Update vectorial force */
1024             fix2            += tx;
1025             fiy2            += ty;
1026             fiz2            += tz;
1027             f[j_coord_offset+DIM*2+XX] -= tx;
1028             f[j_coord_offset+DIM*2+YY] -= ty;
1029             f[j_coord_offset+DIM*2+ZZ] -= tz;
1030
1031             /* Inner loop uses 260 flops */
1032         }
1033         /* End of innermost loop */
1034
1035         tx = ty = tz = 0;
1036         f[i_coord_offset+DIM*0+XX] += fix0;
1037         f[i_coord_offset+DIM*0+YY] += fiy0;
1038         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1039         tx                         += fix0;
1040         ty                         += fiy0;
1041         tz                         += fiz0;
1042         f[i_coord_offset+DIM*1+XX] += fix1;
1043         f[i_coord_offset+DIM*1+YY] += fiy1;
1044         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1045         tx                         += fix1;
1046         ty                         += fiy1;
1047         tz                         += fiz1;
1048         f[i_coord_offset+DIM*2+XX] += fix2;
1049         f[i_coord_offset+DIM*2+YY] += fiy2;
1050         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1051         tx                         += fix2;
1052         ty                         += fiy2;
1053         tz                         += fiz2;
1054         fshift[i_shift_offset+XX]  += tx;
1055         fshift[i_shift_offset+YY]  += ty;
1056         fshift[i_shift_offset+ZZ]  += tz;
1057
1058         /* Increment number of inner iterations */
1059         inneriter                  += j_index_end - j_index_start;
1060
1061         /* Outer loop uses 30 flops */
1062     }
1063
1064     /* Increment number of outer iterations */
1065     outeriter        += nri;
1066
1067     /* Update outer/inner flops */
1068
1069     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*260);
1070 }