src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_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  *
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  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_ElecRFCut_VdwCSTab_GeomW3W3_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_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     krf              = fr->ic->k_rf;
 117     krf2             = krf*2.0;
 118     crf              = fr->ic->c_rf;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_vdw->data;
 124     vftabscale       = kernel_data->table_vdw->scale;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq0              = facel*charge[inr+0];
 129     iq1              = facel*charge[inr+1];
 130     iq2              = facel*charge[inr+2];
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     jq0              = charge[inr+0];
 134     jq1              = charge[inr+1];
 135     jq2              = charge[inr+2];
 136     vdwjidx0         = 2*vdwtype[inr+0];
 137     qq00             = iq0*jq0;
 138     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 139     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 140     qq01             = iq0*jq1;
 141     qq02             = iq0*jq2;
 142     qq10             = iq1*jq0;
 143     qq11             = iq1*jq1;
 144     qq12             = iq1*jq2;
 145     qq20             = iq2*jq0;
 146     qq21             = iq2*jq1;
 147     qq22             = iq2*jq2;
 148
 149     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 150     rcutoff          = fr->rcoulomb;
 151     rcutoff2         = rcutoff*rcutoff;
 152
 153     outeriter        = 0;
 154     inneriter        = 0;
 155
 156     /* Start outer loop over neighborlists */
 157     for(iidx=0; iidx<nri; iidx++)
 158     {
 159         /* Load shift vector for this list */
 160         i_shift_offset   = DIM*shiftidx[iidx];
 161         shX              = shiftvec[i_shift_offset+XX];
 162         shY              = shiftvec[i_shift_offset+YY];
 163         shZ              = shiftvec[i_shift_offset+ZZ];
 164
 165         /* Load limits for loop over neighbors */
 166         j_index_start    = jindex[iidx];
 167         j_index_end      = jindex[iidx+1];
 168
 169         /* Get outer coordinate index */
 170         inr              = iinr[iidx];
 171         i_coord_offset   = DIM*inr;
 172
 173         /* Load i particle coords and add shift vector */
 174         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 175         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 176         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 177         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 178         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 179         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 180         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 181         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 182         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 183
 184         fix0             = 0.0;
 185         fiy0             = 0.0;
 186         fiz0             = 0.0;
 187         fix1             = 0.0;
 188         fiy1             = 0.0;
 189         fiz1             = 0.0;
 190         fix2             = 0.0;
 191         fiy2             = 0.0;
 192         fiz2             = 0.0;
 193
 194         /* Reset potential sums */
 195         velecsum         = 0.0;
 196         vvdwsum          = 0.0;
 197
 198         /* Start inner kernel loop */
 199         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 200         {
 201             /* Get j neighbor index, and coordinate index */
 202             jnr              = jjnr[jidx];
 203             j_coord_offset   = DIM*jnr;
 204
 205             /* load j atom coordinates */
 206             jx0              = x[j_coord_offset+DIM*0+XX];
 207             jy0              = x[j_coord_offset+DIM*0+YY];
 208             jz0              = x[j_coord_offset+DIM*0+ZZ];
 209             jx1              = x[j_coord_offset+DIM*1+XX];
 210             jy1              = x[j_coord_offset+DIM*1+YY];
 211             jz1              = x[j_coord_offset+DIM*1+ZZ];
 212             jx2              = x[j_coord_offset+DIM*2+XX];
 213             jy2              = x[j_coord_offset+DIM*2+YY];
 214             jz2              = x[j_coord_offset+DIM*2+ZZ];
 215
 216             /* Calculate displacement vector */
 217             dx00             = ix0 - jx0;
 218             dy00             = iy0 - jy0;
 219             dz00             = iz0 - jz0;
 220             dx01             = ix0 - jx1;
 221             dy01             = iy0 - jy1;
 222             dz01             = iz0 - jz1;
 223             dx02             = ix0 - jx2;
 224             dy02             = iy0 - jy2;
 225             dz02             = iz0 - jz2;
 226             dx10             = ix1 - jx0;
 227             dy10             = iy1 - jy0;
 228             dz10             = iz1 - jz0;
 229             dx11             = ix1 - jx1;
 230             dy11             = iy1 - jy1;
 231             dz11             = iz1 - jz1;
 232             dx12             = ix1 - jx2;
 233             dy12             = iy1 - jy2;
 234             dz12             = iz1 - jz2;
 235             dx20             = ix2 - jx0;
 236             dy20             = iy2 - jy0;
 237             dz20             = iz2 - jz0;
 238             dx21             = ix2 - jx1;
 239             dy21             = iy2 - jy1;
 240             dz21             = iz2 - jz1;
 241             dx22             = ix2 - jx2;
 242             dy22             = iy2 - jy2;
 243             dz22             = iz2 - jz2;
 244
 245             /* Calculate squared distance and things based on it */
 246             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 247             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 248             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 249             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 250             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 251             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 252             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 253             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 254             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 255
 256             rinv00           = gmx_invsqrt(rsq00);
 257             rinv01           = gmx_invsqrt(rsq01);
 258             rinv02           = gmx_invsqrt(rsq02);
 259             rinv10           = gmx_invsqrt(rsq10);
 260             rinv11           = gmx_invsqrt(rsq11);
 261             rinv12           = gmx_invsqrt(rsq12);
 262             rinv20           = gmx_invsqrt(rsq20);
 263             rinv21           = gmx_invsqrt(rsq21);
 264             rinv22           = gmx_invsqrt(rsq22);
 265
 266             rinvsq00         = rinv00*rinv00;
 267             rinvsq01         = rinv01*rinv01;
 268             rinvsq02         = rinv02*rinv02;
 269             rinvsq10         = rinv10*rinv10;
 270             rinvsq11         = rinv11*rinv11;
 271             rinvsq12         = rinv12*rinv12;
 272             rinvsq20         = rinv20*rinv20;
 273             rinvsq21         = rinv21*rinv21;
 274             rinvsq22         = rinv22*rinv22;
 275
 276             /**************************
 277              * CALCULATE INTERACTIONS *
 278              **************************/
 279
 280             if (rsq00<rcutoff2)
 281             {
 282
 283             r00              = rsq00*rinv00;
 284
 285             /* Calculate table index by multiplying r with table scale and truncate to integer */
 286             rt               = r00*vftabscale;
 287             vfitab           = rt;
 288             vfeps            = rt-vfitab;
 289             vfitab           = 2*4*vfitab;
 290
 291             /* REACTION-FIELD ELECTROSTATICS */
 292             velec            = qq00*(rinv00+krf*rsq00-crf);
 293             felec            = qq00*(rinv00*rinvsq00-krf2);
 294
 295             /* CUBIC SPLINE TABLE DISPERSION */
 296             vfitab          += 0;
 297             Y                = vftab[vfitab];
 298             F                = vftab[vfitab+1];
 299             Geps             = vfeps*vftab[vfitab+2];
 300             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 301             Fp               = F+Geps+Heps2;
 302             VV               = Y+vfeps*Fp;
 303             vvdw6            = c6_00*VV;
 304             FF               = Fp+Geps+2.0*Heps2;
 305             fvdw6            = c6_00*FF;
 306
 307             /* CUBIC SPLINE TABLE REPULSION */
 308             Y                = vftab[vfitab+4];
 309             F                = vftab[vfitab+5];
 310             Geps             = vfeps*vftab[vfitab+6];
 311             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 312             Fp               = F+Geps+Heps2;
 313             VV               = Y+vfeps*Fp;
 314             vvdw12           = c12_00*VV;
 315             FF               = Fp+Geps+2.0*Heps2;
 316             fvdw12           = c12_00*FF;
 317             vvdw             = vvdw12+vvdw6;
 318             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 319
 320             /* Update potential sums from outer loop */
 321             velecsum        += velec;
 322             vvdwsum         += vvdw;
 323
 324             fscal            = felec+fvdw;
 325
 326             /* Calculate temporary vectorial force */
 327             tx               = fscal*dx00;
 328             ty               = fscal*dy00;
 329             tz               = fscal*dz00;
 330
 331             /* Update vectorial force */
 332             fix0            += tx;
 333             fiy0            += ty;
 334             fiz0            += tz;
 335             f[j_coord_offset+DIM*0+XX] -= tx;
 336             f[j_coord_offset+DIM*0+YY] -= ty;
 337             f[j_coord_offset+DIM*0+ZZ] -= tz;
 338
 339             }
 340
 341             /**************************
 342              * CALCULATE INTERACTIONS *
 343              **************************/
 344
 345             if (rsq01<rcutoff2)
 346             {
 347
 348             /* REACTION-FIELD ELECTROSTATICS */
 349             velec            = qq01*(rinv01+krf*rsq01-crf);
 350             felec            = qq01*(rinv01*rinvsq01-krf2);
 351
 352             /* Update potential sums from outer loop */
 353             velecsum        += velec;
 354
 355             fscal            = felec;
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = fscal*dx01;
 359             ty               = fscal*dy01;
 360             tz               = fscal*dz01;
 361
 362             /* Update vectorial force */
 363             fix0            += tx;
 364             fiy0            += ty;
 365             fiz0            += tz;
 366             f[j_coord_offset+DIM*1+XX] -= tx;
 367             f[j_coord_offset+DIM*1+YY] -= ty;
 368             f[j_coord_offset+DIM*1+ZZ] -= tz;
 369
 370             }
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             if (rsq02<rcutoff2)
 377             {
 378
 379             /* REACTION-FIELD ELECTROSTATICS */
 380             velec            = qq02*(rinv02+krf*rsq02-crf);
 381             felec            = qq02*(rinv02*rinvsq02-krf2);
 382
 383             /* Update potential sums from outer loop */
 384             velecsum        += velec;
 385
 386             fscal            = felec;
 387
 388             /* Calculate temporary vectorial force */
 389             tx               = fscal*dx02;
 390             ty               = fscal*dy02;
 391             tz               = fscal*dz02;
 392
 393             /* Update vectorial force */
 394             fix0            += tx;
 395             fiy0            += ty;
 396             fiz0            += tz;
 397             f[j_coord_offset+DIM*2+XX] -= tx;
 398             f[j_coord_offset+DIM*2+YY] -= ty;
 399             f[j_coord_offset+DIM*2+ZZ] -= tz;
 400
 401             }
 402
 403             /**************************
 404              * CALCULATE INTERACTIONS *
 405              **************************/
 406
 407             if (rsq10<rcutoff2)
 408             {
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             velec            = qq10*(rinv10+krf*rsq10-crf);
 412             felec            = qq10*(rinv10*rinvsq10-krf2);
 413
 414             /* Update potential sums from outer loop */
 415             velecsum        += velec;
 416
 417             fscal            = felec;
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = fscal*dx10;
 421             ty               = fscal*dy10;
 422             tz               = fscal*dz10;
 423
 424             /* Update vectorial force */
 425             fix1            += tx;
 426             fiy1            += ty;
 427             fiz1            += tz;
 428             f[j_coord_offset+DIM*0+XX] -= tx;
 429             f[j_coord_offset+DIM*0+YY] -= ty;
 430             f[j_coord_offset+DIM*0+ZZ] -= tz;
 431
 432             }
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             if (rsq11<rcutoff2)
 439             {
 440
 441             /* REACTION-FIELD ELECTROSTATICS */
 442             velec            = qq11*(rinv11+krf*rsq11-crf);
 443             felec            = qq11*(rinv11*rinvsq11-krf2);
 444
 445             /* Update potential sums from outer loop */
 446             velecsum        += velec;
 447
 448             fscal            = felec;
 449
 450             /* Calculate temporary vectorial force */
 451             tx               = fscal*dx11;
 452             ty               = fscal*dy11;
 453             tz               = fscal*dz11;
 454
 455             /* Update vectorial force */
 456             fix1            += tx;
 457             fiy1            += ty;
 458             fiz1            += tz;
 459             f[j_coord_offset+DIM*1+XX] -= tx;
 460             f[j_coord_offset+DIM*1+YY] -= ty;
 461             f[j_coord_offset+DIM*1+ZZ] -= tz;
 462
 463             }
 464
 465             /**************************
 466              * CALCULATE INTERACTIONS *
 467              **************************/
 468
 469             if (rsq12<rcutoff2)
 470             {
 471
 472             /* REACTION-FIELD ELECTROSTATICS */
 473             velec            = qq12*(rinv12+krf*rsq12-crf);
 474             felec            = qq12*(rinv12*rinvsq12-krf2);
 475
 476             /* Update potential sums from outer loop */
 477             velecsum        += velec;
 478
 479             fscal            = felec;
 480
 481             /* Calculate temporary vectorial force */
 482             tx               = fscal*dx12;
 483             ty               = fscal*dy12;
 484             tz               = fscal*dz12;
 485
 486             /* Update vectorial force */
 487             fix1            += tx;
 488             fiy1            += ty;
 489             fiz1            += tz;
 490             f[j_coord_offset+DIM*2+XX] -= tx;
 491             f[j_coord_offset+DIM*2+YY] -= ty;
 492             f[j_coord_offset+DIM*2+ZZ] -= tz;
 493
 494             }
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             if (rsq20<rcutoff2)
 501             {
 502
 503             /* REACTION-FIELD ELECTROSTATICS */
 504             velec            = qq20*(rinv20+krf*rsq20-crf);
 505             felec            = qq20*(rinv20*rinvsq20-krf2);
 506
 507             /* Update potential sums from outer loop */
 508             velecsum        += velec;
 509
 510             fscal            = felec;
 511
 512             /* Calculate temporary vectorial force */
 513             tx               = fscal*dx20;
 514             ty               = fscal*dy20;
 515             tz               = fscal*dz20;
 516
 517             /* Update vectorial force */
 518             fix2            += tx;
 519             fiy2            += ty;
 520             fiz2            += tz;
 521             f[j_coord_offset+DIM*0+XX] -= tx;
 522             f[j_coord_offset+DIM*0+YY] -= ty;
 523             f[j_coord_offset+DIM*0+ZZ] -= tz;
 524
 525             }
 526
 527             /**************************
 528              * CALCULATE INTERACTIONS *
 529              **************************/
 530
 531             if (rsq21<rcutoff2)
 532             {
 533
 534             /* REACTION-FIELD ELECTROSTATICS */
 535             velec            = qq21*(rinv21+krf*rsq21-crf);
 536             felec            = qq21*(rinv21*rinvsq21-krf2);
 537
 538             /* Update potential sums from outer loop */
 539             velecsum        += velec;
 540
 541             fscal            = felec;
 542
 543             /* Calculate temporary vectorial force */
 544             tx               = fscal*dx21;
 545             ty               = fscal*dy21;
 546             tz               = fscal*dz21;
 547
 548             /* Update vectorial force */
 549             fix2            += tx;
 550             fiy2            += ty;
 551             fiz2            += tz;
 552             f[j_coord_offset+DIM*1+XX] -= tx;
 553             f[j_coord_offset+DIM*1+YY] -= ty;
 554             f[j_coord_offset+DIM*1+ZZ] -= tz;
 555
 556             }
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             if (rsq22<rcutoff2)
 563             {
 564
 565             /* REACTION-FIELD ELECTROSTATICS */
 566             velec            = qq22*(rinv22+krf*rsq22-crf);
 567             felec            = qq22*(rinv22*rinvsq22-krf2);
 568
 569             /* Update potential sums from outer loop */
 570             velecsum        += velec;
 571
 572             fscal            = felec;
 573
 574             /* Calculate temporary vectorial force */
 575             tx               = fscal*dx22;
 576             ty               = fscal*dy22;
 577             tz               = fscal*dz22;
 578
 579             /* Update vectorial force */
 580             fix2            += tx;
 581             fiy2            += ty;
 582             fiz2            += tz;
 583             f[j_coord_offset+DIM*2+XX] -= tx;
 584             f[j_coord_offset+DIM*2+YY] -= ty;
 585             f[j_coord_offset+DIM*2+ZZ] -= tz;
 586
 587             }
 588
 589             /* Inner loop uses 313 flops */
 590         }
 591         /* End of innermost loop */
 592
 593         tx = ty = tz = 0;
 594         f[i_coord_offset+DIM*0+XX] += fix0;
 595         f[i_coord_offset+DIM*0+YY] += fiy0;
 596         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 597         tx                         += fix0;
 598         ty                         += fiy0;
 599         tz                         += fiz0;
 600         f[i_coord_offset+DIM*1+XX] += fix1;
 601         f[i_coord_offset+DIM*1+YY] += fiy1;
 602         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 603         tx                         += fix1;
 604         ty                         += fiy1;
 605         tz                         += fiz1;
 606         f[i_coord_offset+DIM*2+XX] += fix2;
 607         f[i_coord_offset+DIM*2+YY] += fiy2;
 608         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 609         tx                         += fix2;
 610         ty                         += fiy2;
 611         tz                         += fiz2;
 612         fshift[i_shift_offset+XX]  += tx;
 613         fshift[i_shift_offset+YY]  += ty;
 614         fshift[i_shift_offset+ZZ]  += tz;
 615
 616         ggid                        = gid[iidx];
 617         /* Update potential energies */
 618         kernel_data->energygrp_elec[ggid] += velecsum;
 619         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 620
 621         /* Increment number of inner iterations */
 622         inneriter                  += j_index_end - j_index_start;
 623
 624         /* Outer loop uses 32 flops */
 625     }
 626
 627     /* Increment number of outer iterations */
 628     outeriter        += nri;
 629
 630     /* Update outer/inner flops */
 631
 632     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*313);
 633 }
 634 /*
 635  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_c
 636  * Electrostatics interaction: ReactionField
 637  * VdW interaction:            CubicSplineTable
 638  * Geometry:                   Water3-Water3
 639  * Calculate force/pot:        Force
 640  */
 641 void
 642 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_c
 643                     (t_nblist                    * gmx_restrict       nlist,
 644                      rvec                        * gmx_restrict          xx,
 645                      rvec                        * gmx_restrict          ff,
 646                      t_forcerec                  * gmx_restrict          fr,
 647                      t_mdatoms                   * gmx_restrict     mdatoms,
 648                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 649                      t_nrnb                      * gmx_restrict        nrnb)
 650 {
 651     int              i_shift_offset,i_coord_offset,j_coord_offset;
 652     int              j_index_start,j_index_end;
 653     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 654     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 655     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 656     real             *shiftvec,*fshift,*x,*f;
 657     int              vdwioffset0;
 658     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 659     int              vdwioffset1;
 660     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 661     int              vdwioffset2;
 662     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 663     int              vdwjidx0;
 664     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 665     int              vdwjidx1;
 666     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 667     int              vdwjidx2;
 668     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 669     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 670     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 671     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 672     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 673     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 674     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 675     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 676     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 677     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 678     real             velec,felec,velecsum,facel,crf,krf,krf2;
 679     real             *charge;
 680     int              nvdwtype;
 681     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 682     int              *vdwtype;
 683     real             *vdwparam;
 684     int              vfitab;
 685     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 686     real             *vftab;
 687
 688     x                = xx[0];
 689     f                = ff[0];
 690
 691     nri              = nlist->nri;
 692     iinr             = nlist->iinr;
 693     jindex           = nlist->jindex;
 694     jjnr             = nlist->jjnr;
 695     shiftidx         = nlist->shift;
 696     gid              = nlist->gid;
 697     shiftvec         = fr->shift_vec[0];
 698     fshift           = fr->fshift[0];
 699     facel            = fr->epsfac;
 700     charge           = mdatoms->chargeA;
 701     krf              = fr->ic->k_rf;
 702     krf2             = krf*2.0;
 703     crf              = fr->ic->c_rf;
 704     nvdwtype         = fr->ntype;
 705     vdwparam         = fr->nbfp;
 706     vdwtype          = mdatoms->typeA;
 707
 708     vftab            = kernel_data->table_vdw->data;
 709     vftabscale       = kernel_data->table_vdw->scale;
 710
 711     /* Setup water-specific parameters */
 712     inr              = nlist->iinr[0];
 713     iq0              = facel*charge[inr+0];
 714     iq1              = facel*charge[inr+1];
 715     iq2              = facel*charge[inr+2];
 716     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 717
 718     jq0              = charge[inr+0];
 719     jq1              = charge[inr+1];
 720     jq2              = charge[inr+2];
 721     vdwjidx0         = 2*vdwtype[inr+0];
 722     qq00             = iq0*jq0;
 723     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 724     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 725     qq01             = iq0*jq1;
 726     qq02             = iq0*jq2;
 727     qq10             = iq1*jq0;
 728     qq11             = iq1*jq1;
 729     qq12             = iq1*jq2;
 730     qq20             = iq2*jq0;
 731     qq21             = iq2*jq1;
 732     qq22             = iq2*jq2;
 733
 734     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 735     rcutoff          = fr->rcoulomb;
 736     rcutoff2         = rcutoff*rcutoff;
 737
 738     outeriter        = 0;
 739     inneriter        = 0;
 740
 741     /* Start outer loop over neighborlists */
 742     for(iidx=0; iidx<nri; iidx++)
 743     {
 744         /* Load shift vector for this list */
 745         i_shift_offset   = DIM*shiftidx[iidx];
 746         shX              = shiftvec[i_shift_offset+XX];
 747         shY              = shiftvec[i_shift_offset+YY];
 748         shZ              = shiftvec[i_shift_offset+ZZ];
 749
 750         /* Load limits for loop over neighbors */
 751         j_index_start    = jindex[iidx];
 752         j_index_end      = jindex[iidx+1];
 753
 754         /* Get outer coordinate index */
 755         inr              = iinr[iidx];
 756         i_coord_offset   = DIM*inr;
 757
 758         /* Load i particle coords and add shift vector */
 759         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 760         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 761         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 762         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 763         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 764         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 765         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 766         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 767         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 768
 769         fix0             = 0.0;
 770         fiy0             = 0.0;
 771         fiz0             = 0.0;
 772         fix1             = 0.0;
 773         fiy1             = 0.0;
 774         fiz1             = 0.0;
 775         fix2             = 0.0;
 776         fiy2             = 0.0;
 777         fiz2             = 0.0;
 778
 779         /* Start inner kernel loop */
 780         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 781         {
 782             /* Get j neighbor index, and coordinate index */
 783             jnr              = jjnr[jidx];
 784             j_coord_offset   = DIM*jnr;
 785
 786             /* load j atom coordinates */
 787             jx0              = x[j_coord_offset+DIM*0+XX];
 788             jy0              = x[j_coord_offset+DIM*0+YY];
 789             jz0              = x[j_coord_offset+DIM*0+ZZ];
 790             jx1              = x[j_coord_offset+DIM*1+XX];
 791             jy1              = x[j_coord_offset+DIM*1+YY];
 792             jz1              = x[j_coord_offset+DIM*1+ZZ];
 793             jx2              = x[j_coord_offset+DIM*2+XX];
 794             jy2              = x[j_coord_offset+DIM*2+YY];
 795             jz2              = x[j_coord_offset+DIM*2+ZZ];
 796
 797             /* Calculate displacement vector */
 798             dx00             = ix0 - jx0;
 799             dy00             = iy0 - jy0;
 800             dz00             = iz0 - jz0;
 801             dx01             = ix0 - jx1;
 802             dy01             = iy0 - jy1;
 803             dz01             = iz0 - jz1;
 804             dx02             = ix0 - jx2;
 805             dy02             = iy0 - jy2;
 806             dz02             = iz0 - jz2;
 807             dx10             = ix1 - jx0;
 808             dy10             = iy1 - jy0;
 809             dz10             = iz1 - jz0;
 810             dx11             = ix1 - jx1;
 811             dy11             = iy1 - jy1;
 812             dz11             = iz1 - jz1;
 813             dx12             = ix1 - jx2;
 814             dy12             = iy1 - jy2;
 815             dz12             = iz1 - jz2;
 816             dx20             = ix2 - jx0;
 817             dy20             = iy2 - jy0;
 818             dz20             = iz2 - jz0;
 819             dx21             = ix2 - jx1;
 820             dy21             = iy2 - jy1;
 821             dz21             = iz2 - jz1;
 822             dx22             = ix2 - jx2;
 823             dy22             = iy2 - jy2;
 824             dz22             = iz2 - jz2;
 825
 826             /* Calculate squared distance and things based on it */
 827             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 828             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 829             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 830             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 831             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 832             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 833             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 834             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 835             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 836
 837             rinv00           = gmx_invsqrt(rsq00);
 838             rinv01           = gmx_invsqrt(rsq01);
 839             rinv02           = gmx_invsqrt(rsq02);
 840             rinv10           = gmx_invsqrt(rsq10);
 841             rinv11           = gmx_invsqrt(rsq11);
 842             rinv12           = gmx_invsqrt(rsq12);
 843             rinv20           = gmx_invsqrt(rsq20);
 844             rinv21           = gmx_invsqrt(rsq21);
 845             rinv22           = gmx_invsqrt(rsq22);
 846
 847             rinvsq00         = rinv00*rinv00;
 848             rinvsq01         = rinv01*rinv01;
 849             rinvsq02         = rinv02*rinv02;
 850             rinvsq10         = rinv10*rinv10;
 851             rinvsq11         = rinv11*rinv11;
 852             rinvsq12         = rinv12*rinv12;
 853             rinvsq20         = rinv20*rinv20;
 854             rinvsq21         = rinv21*rinv21;
 855             rinvsq22         = rinv22*rinv22;
 856
 857             /**************************
 858              * CALCULATE INTERACTIONS *
 859              **************************/
 860
 861             if (rsq00<rcutoff2)
 862             {
 863
 864             r00              = rsq00*rinv00;
 865
 866             /* Calculate table index by multiplying r with table scale and truncate to integer */
 867             rt               = r00*vftabscale;
 868             vfitab           = rt;
 869             vfeps            = rt-vfitab;
 870             vfitab           = 2*4*vfitab;
 871
 872             /* REACTION-FIELD ELECTROSTATICS */
 873             felec            = qq00*(rinv00*rinvsq00-krf2);
 874
 875             /* CUBIC SPLINE TABLE DISPERSION */
 876             vfitab          += 0;
 877             F                = vftab[vfitab+1];
 878             Geps             = vfeps*vftab[vfitab+2];
 879             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 880             Fp               = F+Geps+Heps2;
 881             FF               = Fp+Geps+2.0*Heps2;
 882             fvdw6            = c6_00*FF;
 883
 884             /* CUBIC SPLINE TABLE REPULSION */
 885             F                = vftab[vfitab+5];
 886             Geps             = vfeps*vftab[vfitab+6];
 887             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 888             Fp               = F+Geps+Heps2;
 889             FF               = Fp+Geps+2.0*Heps2;
 890             fvdw12           = c12_00*FF;
 891             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 892
 893             fscal            = felec+fvdw;
 894
 895             /* Calculate temporary vectorial force */
 896             tx               = fscal*dx00;
 897             ty               = fscal*dy00;
 898             tz               = fscal*dz00;
 899
 900             /* Update vectorial force */
 901             fix0            += tx;
 902             fiy0            += ty;
 903             fiz0            += tz;
 904             f[j_coord_offset+DIM*0+XX] -= tx;
 905             f[j_coord_offset+DIM*0+YY] -= ty;
 906             f[j_coord_offset+DIM*0+ZZ] -= tz;
 907
 908             }
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             if (rsq01<rcutoff2)
 915             {
 916
 917             /* REACTION-FIELD ELECTROSTATICS */
 918             felec            = qq01*(rinv01*rinvsq01-krf2);
 919
 920             fscal            = felec;
 921
 922             /* Calculate temporary vectorial force */
 923             tx               = fscal*dx01;
 924             ty               = fscal*dy01;
 925             tz               = fscal*dz01;
 926
 927             /* Update vectorial force */
 928             fix0            += tx;
 929             fiy0            += ty;
 930             fiz0            += tz;
 931             f[j_coord_offset+DIM*1+XX] -= tx;
 932             f[j_coord_offset+DIM*1+YY] -= ty;
 933             f[j_coord_offset+DIM*1+ZZ] -= tz;
 934
 935             }
 936
 937             /**************************
 938              * CALCULATE INTERACTIONS *
 939              **************************/
 940
 941             if (rsq02<rcutoff2)
 942             {
 943
 944             /* REACTION-FIELD ELECTROSTATICS */
 945             felec            = qq02*(rinv02*rinvsq02-krf2);
 946
 947             fscal            = felec;
 948
 949             /* Calculate temporary vectorial force */
 950             tx               = fscal*dx02;
 951             ty               = fscal*dy02;
 952             tz               = fscal*dz02;
 953
 954             /* Update vectorial force */
 955             fix0            += tx;
 956             fiy0            += ty;
 957             fiz0            += 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
 964             /**************************
 965              * CALCULATE INTERACTIONS *
 966              **************************/
 967
 968             if (rsq10<rcutoff2)
 969             {
 970
 971             /* REACTION-FIELD ELECTROSTATICS */
 972             felec            = qq10*(rinv10*rinvsq10-krf2);
 973
 974             fscal            = felec;
 975
 976             /* Calculate temporary vectorial force */
 977             tx               = fscal*dx10;
 978             ty               = fscal*dy10;
 979             tz               = fscal*dz10;
 980
 981             /* Update vectorial force */
 982             fix1            += tx;
 983             fiy1            += ty;
 984             fiz1            += tz;
 985             f[j_coord_offset+DIM*0+XX] -= tx;
 986             f[j_coord_offset+DIM*0+YY] -= ty;
 987             f[j_coord_offset+DIM*0+ZZ] -= tz;
 988
 989             }
 990
 991             /**************************
 992              * CALCULATE INTERACTIONS *
 993              **************************/
 994
 995             if (rsq11<rcutoff2)
 996             {
 997
 998             /* REACTION-FIELD ELECTROSTATICS */
 999             felec            = qq11*(rinv11*rinvsq11-krf2);
1000
1001             fscal            = felec;
1002
1003             /* Calculate temporary vectorial force */
1004             tx               = fscal*dx11;
1005             ty               = fscal*dy11;
1006             tz               = fscal*dz11;
1007
1008             /* Update vectorial force */
1009             fix1            += tx;
1010             fiy1            += ty;
1011             fiz1            += tz;
1012             f[j_coord_offset+DIM*1+XX] -= tx;
1013             f[j_coord_offset+DIM*1+YY] -= ty;
1014             f[j_coord_offset+DIM*1+ZZ] -= tz;
1015
1016             }
1017
1018             /**************************
1019              * CALCULATE INTERACTIONS *
1020              **************************/
1021
1022             if (rsq12<rcutoff2)
1023             {
1024
1025             /* REACTION-FIELD ELECTROSTATICS */
1026             felec            = qq12*(rinv12*rinvsq12-krf2);
1027
1028             fscal            = felec;
1029
1030             /* Calculate temporary vectorial force */
1031             tx               = fscal*dx12;
1032             ty               = fscal*dy12;
1033             tz               = fscal*dz12;
1034
1035             /* Update vectorial force */
1036             fix1            += tx;
1037             fiy1            += ty;
1038             fiz1            += tz;
1039             f[j_coord_offset+DIM*2+XX] -= tx;
1040             f[j_coord_offset+DIM*2+YY] -= ty;
1041             f[j_coord_offset+DIM*2+ZZ] -= tz;
1042
1043             }
1044
1045             /**************************
1046              * CALCULATE INTERACTIONS *
1047              **************************/
1048
1049             if (rsq20<rcutoff2)
1050             {
1051
1052             /* REACTION-FIELD ELECTROSTATICS */
1053             felec            = qq20*(rinv20*rinvsq20-krf2);
1054
1055             fscal            = felec;
1056
1057             /* Calculate temporary vectorial force */
1058             tx               = fscal*dx20;
1059             ty               = fscal*dy20;
1060             tz               = fscal*dz20;
1061
1062             /* Update vectorial force */
1063             fix2            += tx;
1064             fiy2            += ty;
1065             fiz2            += tz;
1066             f[j_coord_offset+DIM*0+XX] -= tx;
1067             f[j_coord_offset+DIM*0+YY] -= ty;
1068             f[j_coord_offset+DIM*0+ZZ] -= tz;
1069
1070             }
1071
1072             /**************************
1073              * CALCULATE INTERACTIONS *
1074              **************************/
1075
1076             if (rsq21<rcutoff2)
1077             {
1078
1079             /* REACTION-FIELD ELECTROSTATICS */
1080             felec            = qq21*(rinv21*rinvsq21-krf2);
1081
1082             fscal            = felec;
1083
1084             /* Calculate temporary vectorial force */
1085             tx               = fscal*dx21;
1086             ty               = fscal*dy21;
1087             tz               = fscal*dz21;
1088
1089             /* Update vectorial force */
1090             fix2            += tx;
1091             fiy2            += ty;
1092             fiz2            += tz;
1093             f[j_coord_offset+DIM*1+XX] -= tx;
1094             f[j_coord_offset+DIM*1+YY] -= ty;
1095             f[j_coord_offset+DIM*1+ZZ] -= tz;
1096
1097             }
1098
1099             /**************************
1100              * CALCULATE INTERACTIONS *
1101              **************************/
1102
1103             if (rsq22<rcutoff2)
1104             {
1105
1106             /* REACTION-FIELD ELECTROSTATICS */
1107             felec            = qq22*(rinv22*rinvsq22-krf2);
1108
1109             fscal            = felec;
1110
1111             /* Calculate temporary vectorial force */
1112             tx               = fscal*dx22;
1113             ty               = fscal*dy22;
1114             tz               = fscal*dz22;
1115
1116             /* Update vectorial force */
1117             fix2            += tx;
1118             fiy2            += ty;
1119             fiz2            += tz;
1120             f[j_coord_offset+DIM*2+XX] -= tx;
1121             f[j_coord_offset+DIM*2+YY] -= ty;
1122             f[j_coord_offset+DIM*2+ZZ] -= tz;
1123
1124             }
1125
1126             /* Inner loop uses 260 flops */
1127         }
1128         /* End of innermost loop */
1129
1130         tx = ty = tz = 0;
1131         f[i_coord_offset+DIM*0+XX] += fix0;
1132         f[i_coord_offset+DIM*0+YY] += fiy0;
1133         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1134         tx                         += fix0;
1135         ty                         += fiy0;
1136         tz                         += fiz0;
1137         f[i_coord_offset+DIM*1+XX] += fix1;
1138         f[i_coord_offset+DIM*1+YY] += fiy1;
1139         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1140         tx                         += fix1;
1141         ty                         += fiy1;
1142         tz                         += fiz1;
1143         f[i_coord_offset+DIM*2+XX] += fix2;
1144         f[i_coord_offset+DIM*2+YY] += fiy2;
1145         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1146         tx                         += fix2;
1147         ty                         += fiy2;
1148         tz                         += fiz2;
1149         fshift[i_shift_offset+XX]  += tx;
1150         fshift[i_shift_offset+YY]  += ty;
1151         fshift[i_shift_offset+ZZ]  += tz;
1152
1153         /* Increment number of inner iterations */
1154         inneriter                  += j_index_end - j_index_start;
1155
1156         /* Outer loop uses 30 flops */
1157     }
1158
1159     /* Increment number of outer iterations */
1160     outeriter        += nri;
1161
1162     /* Update outer/inner flops */
1163
1164     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*260);
1165 }