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) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            CubicSplineTable
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     int              vdwjidx1;
  79     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2;
  81     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  84     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  85     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  86     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  87     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  88     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  89     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  90     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     int              vfitab;
  98     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  99     real             *vftab;
 100
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = fr->epsfac;
 113     charge           = mdatoms->chargeA;
 114     krf              = fr->ic->k_rf;
 115     krf2             = krf*2.0;
 116     crf              = fr->ic->c_rf;
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120
 121     vftab            = kernel_data->table_vdw->data;
 122     vftabscale       = kernel_data->table_vdw->scale;
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq0              = facel*charge[inr+0];
 127     iq1              = facel*charge[inr+1];
 128     iq2              = facel*charge[inr+2];
 129     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 130
 131     jq0              = charge[inr+0];
 132     jq1              = charge[inr+1];
 133     jq2              = charge[inr+2];
 134     vdwjidx0         = 2*vdwtype[inr+0];
 135     qq00             = iq0*jq0;
 136     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 137     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 138     qq01             = iq0*jq1;
 139     qq02             = iq0*jq2;
 140     qq10             = iq1*jq0;
 141     qq11             = iq1*jq1;
 142     qq12             = iq1*jq2;
 143     qq20             = iq2*jq0;
 144     qq21             = iq2*jq1;
 145     qq22             = iq2*jq2;
 146
 147     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 148     rcutoff          = fr->rcoulomb;
 149     rcutoff2         = rcutoff*rcutoff;
 150
 151     outeriter        = 0;
 152     inneriter        = 0;
 153
 154     /* Start outer loop over neighborlists */
 155     for(iidx=0; iidx<nri; iidx++)
 156     {
 157         /* Load shift vector for this list */
 158         i_shift_offset   = DIM*shiftidx[iidx];
 159         shX              = shiftvec[i_shift_offset+XX];
 160         shY              = shiftvec[i_shift_offset+YY];
 161         shZ              = shiftvec[i_shift_offset+ZZ];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 173         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 174         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 175         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 176         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 177         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 178         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 179         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 180         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 181
 182         fix0             = 0.0;
 183         fiy0             = 0.0;
 184         fiz0             = 0.0;
 185         fix1             = 0.0;
 186         fiy1             = 0.0;
 187         fiz1             = 0.0;
 188         fix2             = 0.0;
 189         fiy2             = 0.0;
 190         fiz2             = 0.0;
 191
 192         /* Reset potential sums */
 193         velecsum         = 0.0;
 194         vvdwsum          = 0.0;
 195
 196         /* Start inner kernel loop */
 197         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 198         {
 199             /* Get j neighbor index, and coordinate index */
 200             jnr              = jjnr[jidx];
 201             j_coord_offset   = DIM*jnr;
 202
 203             /* load j atom coordinates */
 204             jx0              = x[j_coord_offset+DIM*0+XX];
 205             jy0              = x[j_coord_offset+DIM*0+YY];
 206             jz0              = x[j_coord_offset+DIM*0+ZZ];
 207             jx1              = x[j_coord_offset+DIM*1+XX];
 208             jy1              = x[j_coord_offset+DIM*1+YY];
 209             jz1              = x[j_coord_offset+DIM*1+ZZ];
 210             jx2              = x[j_coord_offset+DIM*2+XX];
 211             jy2              = x[j_coord_offset+DIM*2+YY];
 212             jz2              = x[j_coord_offset+DIM*2+ZZ];
 213
 214             /* Calculate displacement vector */
 215             dx00             = ix0 - jx0;
 216             dy00             = iy0 - jy0;
 217             dz00             = iz0 - jz0;
 218             dx01             = ix0 - jx1;
 219             dy01             = iy0 - jy1;
 220             dz01             = iz0 - jz1;
 221             dx02             = ix0 - jx2;
 222             dy02             = iy0 - jy2;
 223             dz02             = iz0 - jz2;
 224             dx10             = ix1 - jx0;
 225             dy10             = iy1 - jy0;
 226             dz10             = iz1 - jz0;
 227             dx11             = ix1 - jx1;
 228             dy11             = iy1 - jy1;
 229             dz11             = iz1 - jz1;
 230             dx12             = ix1 - jx2;
 231             dy12             = iy1 - jy2;
 232             dz12             = iz1 - jz2;
 233             dx20             = ix2 - jx0;
 234             dy20             = iy2 - jy0;
 235             dz20             = iz2 - jz0;
 236             dx21             = ix2 - jx1;
 237             dy21             = iy2 - jy1;
 238             dz21             = iz2 - jz1;
 239             dx22             = ix2 - jx2;
 240             dy22             = iy2 - jy2;
 241             dz22             = iz2 - jz2;
 242
 243             /* Calculate squared distance and things based on it */
 244             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 245             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 246             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 247             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 248             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 249             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 250             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 251             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 252             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 253
 254             rinv00           = gmx_invsqrt(rsq00);
 255             rinv01           = gmx_invsqrt(rsq01);
 256             rinv02           = gmx_invsqrt(rsq02);
 257             rinv10           = gmx_invsqrt(rsq10);
 258             rinv11           = gmx_invsqrt(rsq11);
 259             rinv12           = gmx_invsqrt(rsq12);
 260             rinv20           = gmx_invsqrt(rsq20);
 261             rinv21           = gmx_invsqrt(rsq21);
 262             rinv22           = gmx_invsqrt(rsq22);
 263
 264             rinvsq00         = rinv00*rinv00;
 265             rinvsq01         = rinv01*rinv01;
 266             rinvsq02         = rinv02*rinv02;
 267             rinvsq10         = rinv10*rinv10;
 268             rinvsq11         = rinv11*rinv11;
 269             rinvsq12         = rinv12*rinv12;
 270             rinvsq20         = rinv20*rinv20;
 271             rinvsq21         = rinv21*rinv21;
 272             rinvsq22         = rinv22*rinv22;
 273
 274             /**************************
 275              * CALCULATE INTERACTIONS *
 276              **************************/
 277
 278             if (rsq00<rcutoff2)
 279             {
 280
 281             r00              = rsq00*rinv00;
 282
 283             /* Calculate table index by multiplying r with table scale and truncate to integer */
 284             rt               = r00*vftabscale;
 285             vfitab           = rt;
 286             vfeps            = rt-vfitab;
 287             vfitab           = 2*4*vfitab;
 288
 289             /* REACTION-FIELD ELECTROSTATICS */
 290             velec            = qq00*(rinv00+krf*rsq00-crf);
 291             felec            = qq00*(rinv00*rinvsq00-krf2);
 292
 293             /* CUBIC SPLINE TABLE DISPERSION */
 294             vfitab          += 0;
 295             Y                = vftab[vfitab];
 296             F                = vftab[vfitab+1];
 297             Geps             = vfeps*vftab[vfitab+2];
 298             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 299             Fp               = F+Geps+Heps2;
 300             VV               = Y+vfeps*Fp;
 301             vvdw6            = c6_00*VV;
 302             FF               = Fp+Geps+2.0*Heps2;
 303             fvdw6            = c6_00*FF;
 304
 305             /* CUBIC SPLINE TABLE REPULSION */
 306             Y                = vftab[vfitab+4];
 307             F                = vftab[vfitab+5];
 308             Geps             = vfeps*vftab[vfitab+6];
 309             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 310             Fp               = F+Geps+Heps2;
 311             VV               = Y+vfeps*Fp;
 312             vvdw12           = c12_00*VV;
 313             FF               = Fp+Geps+2.0*Heps2;
 314             fvdw12           = c12_00*FF;
 315             vvdw             = vvdw12+vvdw6;
 316             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 317
 318             /* Update potential sums from outer loop */
 319             velecsum        += velec;
 320             vvdwsum         += vvdw;
 321
 322             fscal            = felec+fvdw;
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = fscal*dx00;
 326             ty               = fscal*dy00;
 327             tz               = fscal*dz00;
 328
 329             /* Update vectorial force */
 330             fix0            += tx;
 331             fiy0            += ty;
 332             fiz0            += tz;
 333             f[j_coord_offset+DIM*0+XX] -= tx;
 334             f[j_coord_offset+DIM*0+YY] -= ty;
 335             f[j_coord_offset+DIM*0+ZZ] -= tz;
 336
 337             }
 338
 339             /**************************
 340              * CALCULATE INTERACTIONS *
 341              **************************/
 342
 343             if (rsq01<rcutoff2)
 344             {
 345
 346             /* REACTION-FIELD ELECTROSTATICS */
 347             velec            = qq01*(rinv01+krf*rsq01-crf);
 348             felec            = qq01*(rinv01*rinvsq01-krf2);
 349
 350             /* Update potential sums from outer loop */
 351             velecsum        += velec;
 352
 353             fscal            = felec;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = fscal*dx01;
 357             ty               = fscal*dy01;
 358             tz               = fscal*dz01;
 359
 360             /* Update vectorial force */
 361             fix0            += tx;
 362             fiy0            += ty;
 363             fiz0            += tz;
 364             f[j_coord_offset+DIM*1+XX] -= tx;
 365             f[j_coord_offset+DIM*1+YY] -= ty;
 366             f[j_coord_offset+DIM*1+ZZ] -= tz;
 367
 368             }
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             if (rsq02<rcutoff2)
 375             {
 376
 377             /* REACTION-FIELD ELECTROSTATICS */
 378             velec            = qq02*(rinv02+krf*rsq02-crf);
 379             felec            = qq02*(rinv02*rinvsq02-krf2);
 380
 381             /* Update potential sums from outer loop */
 382             velecsum        += velec;
 383
 384             fscal            = felec;
 385
 386             /* Calculate temporary vectorial force */
 387             tx               = fscal*dx02;
 388             ty               = fscal*dy02;
 389             tz               = fscal*dz02;
 390
 391             /* Update vectorial force */
 392             fix0            += tx;
 393             fiy0            += ty;
 394             fiz0            += tz;
 395             f[j_coord_offset+DIM*2+XX] -= tx;
 396             f[j_coord_offset+DIM*2+YY] -= ty;
 397             f[j_coord_offset+DIM*2+ZZ] -= tz;
 398
 399             }
 400
 401             /**************************
 402              * CALCULATE INTERACTIONS *
 403              **************************/
 404
 405             if (rsq10<rcutoff2)
 406             {
 407
 408             /* REACTION-FIELD ELECTROSTATICS */
 409             velec            = qq10*(rinv10+krf*rsq10-crf);
 410             felec            = qq10*(rinv10*rinvsq10-krf2);
 411
 412             /* Update potential sums from outer loop */
 413             velecsum        += velec;
 414
 415             fscal            = felec;
 416
 417             /* Calculate temporary vectorial force */
 418             tx               = fscal*dx10;
 419             ty               = fscal*dy10;
 420             tz               = fscal*dz10;
 421
 422             /* Update vectorial force */
 423             fix1            += tx;
 424             fiy1            += ty;
 425             fiz1            += tz;
 426             f[j_coord_offset+DIM*0+XX] -= tx;
 427             f[j_coord_offset+DIM*0+YY] -= ty;
 428             f[j_coord_offset+DIM*0+ZZ] -= tz;
 429
 430             }
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             if (rsq11<rcutoff2)
 437             {
 438
 439             /* REACTION-FIELD ELECTROSTATICS */
 440             velec            = qq11*(rinv11+krf*rsq11-crf);
 441             felec            = qq11*(rinv11*rinvsq11-krf2);
 442
 443             /* Update potential sums from outer loop */
 444             velecsum        += velec;
 445
 446             fscal            = felec;
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = fscal*dx11;
 450             ty               = fscal*dy11;
 451             tz               = fscal*dz11;
 452
 453             /* Update vectorial force */
 454             fix1            += tx;
 455             fiy1            += ty;
 456             fiz1            += tz;
 457             f[j_coord_offset+DIM*1+XX] -= tx;
 458             f[j_coord_offset+DIM*1+YY] -= ty;
 459             f[j_coord_offset+DIM*1+ZZ] -= tz;
 460
 461             }
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             if (rsq12<rcutoff2)
 468             {
 469
 470             /* REACTION-FIELD ELECTROSTATICS */
 471             velec            = qq12*(rinv12+krf*rsq12-crf);
 472             felec            = qq12*(rinv12*rinvsq12-krf2);
 473
 474             /* Update potential sums from outer loop */
 475             velecsum        += velec;
 476
 477             fscal            = felec;
 478
 479             /* Calculate temporary vectorial force */
 480             tx               = fscal*dx12;
 481             ty               = fscal*dy12;
 482             tz               = fscal*dz12;
 483
 484             /* Update vectorial force */
 485             fix1            += tx;
 486             fiy1            += ty;
 487             fiz1            += tz;
 488             f[j_coord_offset+DIM*2+XX] -= tx;
 489             f[j_coord_offset+DIM*2+YY] -= ty;
 490             f[j_coord_offset+DIM*2+ZZ] -= tz;
 491
 492             }
 493
 494             /**************************
 495              * CALCULATE INTERACTIONS *
 496              **************************/
 497
 498             if (rsq20<rcutoff2)
 499             {
 500
 501             /* REACTION-FIELD ELECTROSTATICS */
 502             velec            = qq20*(rinv20+krf*rsq20-crf);
 503             felec            = qq20*(rinv20*rinvsq20-krf2);
 504
 505             /* Update potential sums from outer loop */
 506             velecsum        += velec;
 507
 508             fscal            = felec;
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = fscal*dx20;
 512             ty               = fscal*dy20;
 513             tz               = fscal*dz20;
 514
 515             /* Update vectorial force */
 516             fix2            += tx;
 517             fiy2            += ty;
 518             fiz2            += tz;
 519             f[j_coord_offset+DIM*0+XX] -= tx;
 520             f[j_coord_offset+DIM*0+YY] -= ty;
 521             f[j_coord_offset+DIM*0+ZZ] -= tz;
 522
 523             }
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             if (rsq21<rcutoff2)
 530             {
 531
 532             /* REACTION-FIELD ELECTROSTATICS */
 533             velec            = qq21*(rinv21+krf*rsq21-crf);
 534             felec            = qq21*(rinv21*rinvsq21-krf2);
 535
 536             /* Update potential sums from outer loop */
 537             velecsum        += velec;
 538
 539             fscal            = felec;
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = fscal*dx21;
 543             ty               = fscal*dy21;
 544             tz               = fscal*dz21;
 545
 546             /* Update vectorial force */
 547             fix2            += tx;
 548             fiy2            += ty;
 549             fiz2            += tz;
 550             f[j_coord_offset+DIM*1+XX] -= tx;
 551             f[j_coord_offset+DIM*1+YY] -= ty;
 552             f[j_coord_offset+DIM*1+ZZ] -= tz;
 553
 554             }
 555
 556             /**************************
 557              * CALCULATE INTERACTIONS *
 558              **************************/
 559
 560             if (rsq22<rcutoff2)
 561             {
 562
 563             /* REACTION-FIELD ELECTROSTATICS */
 564             velec            = qq22*(rinv22+krf*rsq22-crf);
 565             felec            = qq22*(rinv22*rinvsq22-krf2);
 566
 567             /* Update potential sums from outer loop */
 568             velecsum        += velec;
 569
 570             fscal            = felec;
 571
 572             /* Calculate temporary vectorial force */
 573             tx               = fscal*dx22;
 574             ty               = fscal*dy22;
 575             tz               = fscal*dz22;
 576
 577             /* Update vectorial force */
 578             fix2            += tx;
 579             fiy2            += ty;
 580             fiz2            += tz;
 581             f[j_coord_offset+DIM*2+XX] -= tx;
 582             f[j_coord_offset+DIM*2+YY] -= ty;
 583             f[j_coord_offset+DIM*2+ZZ] -= tz;
 584
 585             }
 586
 587             /* Inner loop uses 313 flops */
 588         }
 589         /* End of innermost loop */
 590
 591         tx = ty = tz = 0;
 592         f[i_coord_offset+DIM*0+XX] += fix0;
 593         f[i_coord_offset+DIM*0+YY] += fiy0;
 594         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 595         tx                         += fix0;
 596         ty                         += fiy0;
 597         tz                         += fiz0;
 598         f[i_coord_offset+DIM*1+XX] += fix1;
 599         f[i_coord_offset+DIM*1+YY] += fiy1;
 600         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 601         tx                         += fix1;
 602         ty                         += fiy1;
 603         tz                         += fiz1;
 604         f[i_coord_offset+DIM*2+XX] += fix2;
 605         f[i_coord_offset+DIM*2+YY] += fiy2;
 606         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 607         tx                         += fix2;
 608         ty                         += fiy2;
 609         tz                         += fiz2;
 610         fshift[i_shift_offset+XX]  += tx;
 611         fshift[i_shift_offset+YY]  += ty;
 612         fshift[i_shift_offset+ZZ]  += tz;
 613
 614         ggid                        = gid[iidx];
 615         /* Update potential energies */
 616         kernel_data->energygrp_elec[ggid] += velecsum;
 617         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 618
 619         /* Increment number of inner iterations */
 620         inneriter                  += j_index_end - j_index_start;
 621
 622         /* Outer loop uses 32 flops */
 623     }
 624
 625     /* Increment number of outer iterations */
 626     outeriter        += nri;
 627
 628     /* Update outer/inner flops */
 629
 630     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*313);
 631 }
 632 /*
 633  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_c
 634  * Electrostatics interaction: ReactionField
 635  * VdW interaction:            CubicSplineTable
 636  * Geometry:                   Water3-Water3
 637  * Calculate force/pot:        Force
 638  */
 639 void
 640 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_c
 641                     (t_nblist                    * gmx_restrict       nlist,
 642                      rvec                        * gmx_restrict          xx,
 643                      rvec                        * gmx_restrict          ff,
 644                      t_forcerec                  * gmx_restrict          fr,
 645                      t_mdatoms                   * gmx_restrict     mdatoms,
 646                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 647                      t_nrnb                      * gmx_restrict        nrnb)
 648 {
 649     int              i_shift_offset,i_coord_offset,j_coord_offset;
 650     int              j_index_start,j_index_end;
 651     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 652     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 653     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 654     real             *shiftvec,*fshift,*x,*f;
 655     int              vdwioffset0;
 656     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 657     int              vdwioffset1;
 658     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 659     int              vdwioffset2;
 660     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 661     int              vdwjidx0;
 662     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 663     int              vdwjidx1;
 664     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 665     int              vdwjidx2;
 666     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 667     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 668     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 669     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 670     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 671     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 672     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 673     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 674     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 675     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 676     real             velec,felec,velecsum,facel,crf,krf,krf2;
 677     real             *charge;
 678     int              nvdwtype;
 679     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 680     int              *vdwtype;
 681     real             *vdwparam;
 682     int              vfitab;
 683     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 684     real             *vftab;
 685
 686     x                = xx[0];
 687     f                = ff[0];
 688
 689     nri              = nlist->nri;
 690     iinr             = nlist->iinr;
 691     jindex           = nlist->jindex;
 692     jjnr             = nlist->jjnr;
 693     shiftidx         = nlist->shift;
 694     gid              = nlist->gid;
 695     shiftvec         = fr->shift_vec[0];
 696     fshift           = fr->fshift[0];
 697     facel            = fr->epsfac;
 698     charge           = mdatoms->chargeA;
 699     krf              = fr->ic->k_rf;
 700     krf2             = krf*2.0;
 701     crf              = fr->ic->c_rf;
 702     nvdwtype         = fr->ntype;
 703     vdwparam         = fr->nbfp;
 704     vdwtype          = mdatoms->typeA;
 705
 706     vftab            = kernel_data->table_vdw->data;
 707     vftabscale       = kernel_data->table_vdw->scale;
 708
 709     /* Setup water-specific parameters */
 710     inr              = nlist->iinr[0];
 711     iq0              = facel*charge[inr+0];
 712     iq1              = facel*charge[inr+1];
 713     iq2              = facel*charge[inr+2];
 714     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 715
 716     jq0              = charge[inr+0];
 717     jq1              = charge[inr+1];
 718     jq2              = charge[inr+2];
 719     vdwjidx0         = 2*vdwtype[inr+0];
 720     qq00             = iq0*jq0;
 721     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 722     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 723     qq01             = iq0*jq1;
 724     qq02             = iq0*jq2;
 725     qq10             = iq1*jq0;
 726     qq11             = iq1*jq1;
 727     qq12             = iq1*jq2;
 728     qq20             = iq2*jq0;
 729     qq21             = iq2*jq1;
 730     qq22             = iq2*jq2;
 731
 732     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 733     rcutoff          = fr->rcoulomb;
 734     rcutoff2         = rcutoff*rcutoff;
 735
 736     outeriter        = 0;
 737     inneriter        = 0;
 738
 739     /* Start outer loop over neighborlists */
 740     for(iidx=0; iidx<nri; iidx++)
 741     {
 742         /* Load shift vector for this list */
 743         i_shift_offset   = DIM*shiftidx[iidx];
 744         shX              = shiftvec[i_shift_offset+XX];
 745         shY              = shiftvec[i_shift_offset+YY];
 746         shZ              = shiftvec[i_shift_offset+ZZ];
 747
 748         /* Load limits for loop over neighbors */
 749         j_index_start    = jindex[iidx];
 750         j_index_end      = jindex[iidx+1];
 751
 752         /* Get outer coordinate index */
 753         inr              = iinr[iidx];
 754         i_coord_offset   = DIM*inr;
 755
 756         /* Load i particle coords and add shift vector */
 757         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 758         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 759         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 760         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 761         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 762         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 763         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 764         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 765         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 766
 767         fix0             = 0.0;
 768         fiy0             = 0.0;
 769         fiz0             = 0.0;
 770         fix1             = 0.0;
 771         fiy1             = 0.0;
 772         fiz1             = 0.0;
 773         fix2             = 0.0;
 774         fiy2             = 0.0;
 775         fiz2             = 0.0;
 776
 777         /* Start inner kernel loop */
 778         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 779         {
 780             /* Get j neighbor index, and coordinate index */
 781             jnr              = jjnr[jidx];
 782             j_coord_offset   = DIM*jnr;
 783
 784             /* load j atom coordinates */
 785             jx0              = x[j_coord_offset+DIM*0+XX];
 786             jy0              = x[j_coord_offset+DIM*0+YY];
 787             jz0              = x[j_coord_offset+DIM*0+ZZ];
 788             jx1              = x[j_coord_offset+DIM*1+XX];
 789             jy1              = x[j_coord_offset+DIM*1+YY];
 790             jz1              = x[j_coord_offset+DIM*1+ZZ];
 791             jx2              = x[j_coord_offset+DIM*2+XX];
 792             jy2              = x[j_coord_offset+DIM*2+YY];
 793             jz2              = x[j_coord_offset+DIM*2+ZZ];
 794
 795             /* Calculate displacement vector */
 796             dx00             = ix0 - jx0;
 797             dy00             = iy0 - jy0;
 798             dz00             = iz0 - jz0;
 799             dx01             = ix0 - jx1;
 800             dy01             = iy0 - jy1;
 801             dz01             = iz0 - jz1;
 802             dx02             = ix0 - jx2;
 803             dy02             = iy0 - jy2;
 804             dz02             = iz0 - jz2;
 805             dx10             = ix1 - jx0;
 806             dy10             = iy1 - jy0;
 807             dz10             = iz1 - jz0;
 808             dx11             = ix1 - jx1;
 809             dy11             = iy1 - jy1;
 810             dz11             = iz1 - jz1;
 811             dx12             = ix1 - jx2;
 812             dy12             = iy1 - jy2;
 813             dz12             = iz1 - jz2;
 814             dx20             = ix2 - jx0;
 815             dy20             = iy2 - jy0;
 816             dz20             = iz2 - jz0;
 817             dx21             = ix2 - jx1;
 818             dy21             = iy2 - jy1;
 819             dz21             = iz2 - jz1;
 820             dx22             = ix2 - jx2;
 821             dy22             = iy2 - jy2;
 822             dz22             = iz2 - jz2;
 823
 824             /* Calculate squared distance and things based on it */
 825             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 826             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 827             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 828             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 829             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 830             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 831             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 832             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 833             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 834
 835             rinv00           = gmx_invsqrt(rsq00);
 836             rinv01           = gmx_invsqrt(rsq01);
 837             rinv02           = gmx_invsqrt(rsq02);
 838             rinv10           = gmx_invsqrt(rsq10);
 839             rinv11           = gmx_invsqrt(rsq11);
 840             rinv12           = gmx_invsqrt(rsq12);
 841             rinv20           = gmx_invsqrt(rsq20);
 842             rinv21           = gmx_invsqrt(rsq21);
 843             rinv22           = gmx_invsqrt(rsq22);
 844
 845             rinvsq00         = rinv00*rinv00;
 846             rinvsq01         = rinv01*rinv01;
 847             rinvsq02         = rinv02*rinv02;
 848             rinvsq10         = rinv10*rinv10;
 849             rinvsq11         = rinv11*rinv11;
 850             rinvsq12         = rinv12*rinv12;
 851             rinvsq20         = rinv20*rinv20;
 852             rinvsq21         = rinv21*rinv21;
 853             rinvsq22         = rinv22*rinv22;
 854
 855             /**************************
 856              * CALCULATE INTERACTIONS *
 857              **************************/
 858
 859             if (rsq00<rcutoff2)
 860             {
 861
 862             r00              = rsq00*rinv00;
 863
 864             /* Calculate table index by multiplying r with table scale and truncate to integer */
 865             rt               = r00*vftabscale;
 866             vfitab           = rt;
 867             vfeps            = rt-vfitab;
 868             vfitab           = 2*4*vfitab;
 869
 870             /* REACTION-FIELD ELECTROSTATICS */
 871             felec            = qq00*(rinv00*rinvsq00-krf2);
 872
 873             /* CUBIC SPLINE TABLE DISPERSION */
 874             vfitab          += 0;
 875             F                = vftab[vfitab+1];
 876             Geps             = vfeps*vftab[vfitab+2];
 877             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 878             Fp               = F+Geps+Heps2;
 879             FF               = Fp+Geps+2.0*Heps2;
 880             fvdw6            = c6_00*FF;
 881
 882             /* CUBIC SPLINE TABLE REPULSION */
 883             F                = vftab[vfitab+5];
 884             Geps             = vfeps*vftab[vfitab+6];
 885             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 886             Fp               = F+Geps+Heps2;
 887             FF               = Fp+Geps+2.0*Heps2;
 888             fvdw12           = c12_00*FF;
 889             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 890
 891             fscal            = felec+fvdw;
 892
 893             /* Calculate temporary vectorial force */
 894             tx               = fscal*dx00;
 895             ty               = fscal*dy00;
 896             tz               = fscal*dz00;
 897
 898             /* Update vectorial force */
 899             fix0            += tx;
 900             fiy0            += ty;
 901             fiz0            += tz;
 902             f[j_coord_offset+DIM*0+XX] -= tx;
 903             f[j_coord_offset+DIM*0+YY] -= ty;
 904             f[j_coord_offset+DIM*0+ZZ] -= tz;
 905
 906             }
 907
 908             /**************************
 909              * CALCULATE INTERACTIONS *
 910              **************************/
 911
 912             if (rsq01<rcutoff2)
 913             {
 914
 915             /* REACTION-FIELD ELECTROSTATICS */
 916             felec            = qq01*(rinv01*rinvsq01-krf2);
 917
 918             fscal            = felec;
 919
 920             /* Calculate temporary vectorial force */
 921             tx               = fscal*dx01;
 922             ty               = fscal*dy01;
 923             tz               = fscal*dz01;
 924
 925             /* Update vectorial force */
 926             fix0            += tx;
 927             fiy0            += ty;
 928             fiz0            += tz;
 929             f[j_coord_offset+DIM*1+XX] -= tx;
 930             f[j_coord_offset+DIM*1+YY] -= ty;
 931             f[j_coord_offset+DIM*1+ZZ] -= tz;
 932
 933             }
 934
 935             /**************************
 936              * CALCULATE INTERACTIONS *
 937              **************************/
 938
 939             if (rsq02<rcutoff2)
 940             {
 941
 942             /* REACTION-FIELD ELECTROSTATICS */
 943             felec            = qq02*(rinv02*rinvsq02-krf2);
 944
 945             fscal            = felec;
 946
 947             /* Calculate temporary vectorial force */
 948             tx               = fscal*dx02;
 949             ty               = fscal*dy02;
 950             tz               = fscal*dz02;
 951
 952             /* Update vectorial force */
 953             fix0            += tx;
 954             fiy0            += ty;
 955             fiz0            += tz;
 956             f[j_coord_offset+DIM*2+XX] -= tx;
 957             f[j_coord_offset+DIM*2+YY] -= ty;
 958             f[j_coord_offset+DIM*2+ZZ] -= tz;
 959
 960             }
 961
 962             /**************************
 963              * CALCULATE INTERACTIONS *
 964              **************************/
 965
 966             if (rsq10<rcutoff2)
 967             {
 968
 969             /* REACTION-FIELD ELECTROSTATICS */
 970             felec            = qq10*(rinv10*rinvsq10-krf2);
 971
 972             fscal            = felec;
 973
 974             /* Calculate temporary vectorial force */
 975             tx               = fscal*dx10;
 976             ty               = fscal*dy10;
 977             tz               = fscal*dz10;
 978
 979             /* Update vectorial force */
 980             fix1            += tx;
 981             fiy1            += ty;
 982             fiz1            += tz;
 983             f[j_coord_offset+DIM*0+XX] -= tx;
 984             f[j_coord_offset+DIM*0+YY] -= ty;
 985             f[j_coord_offset+DIM*0+ZZ] -= tz;
 986
 987             }
 988
 989             /**************************
 990              * CALCULATE INTERACTIONS *
 991              **************************/
 992
 993             if (rsq11<rcutoff2)
 994             {
 995
 996             /* REACTION-FIELD ELECTROSTATICS */
 997             felec            = qq11*(rinv11*rinvsq11-krf2);
 998
 999             fscal            = felec;
1000
1001             /* Calculate temporary vectorial force */
1002             tx               = fscal*dx11;
1003             ty               = fscal*dy11;
1004             tz               = fscal*dz11;
1005
1006             /* Update vectorial force */
1007             fix1            += tx;
1008             fiy1            += ty;
1009             fiz1            += tz;
1010             f[j_coord_offset+DIM*1+XX] -= tx;
1011             f[j_coord_offset+DIM*1+YY] -= ty;
1012             f[j_coord_offset+DIM*1+ZZ] -= tz;
1013
1014             }
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             if (rsq12<rcutoff2)
1021             {
1022
1023             /* REACTION-FIELD ELECTROSTATICS */
1024             felec            = qq12*(rinv12*rinvsq12-krf2);
1025
1026             fscal            = felec;
1027
1028             /* Calculate temporary vectorial force */
1029             tx               = fscal*dx12;
1030             ty               = fscal*dy12;
1031             tz               = fscal*dz12;
1032
1033             /* Update vectorial force */
1034             fix1            += tx;
1035             fiy1            += ty;
1036             fiz1            += tz;
1037             f[j_coord_offset+DIM*2+XX] -= tx;
1038             f[j_coord_offset+DIM*2+YY] -= ty;
1039             f[j_coord_offset+DIM*2+ZZ] -= tz;
1040
1041             }
1042
1043             /**************************
1044              * CALCULATE INTERACTIONS *
1045              **************************/
1046
1047             if (rsq20<rcutoff2)
1048             {
1049
1050             /* REACTION-FIELD ELECTROSTATICS */
1051             felec            = qq20*(rinv20*rinvsq20-krf2);
1052
1053             fscal            = felec;
1054
1055             /* Calculate temporary vectorial force */
1056             tx               = fscal*dx20;
1057             ty               = fscal*dy20;
1058             tz               = fscal*dz20;
1059
1060             /* Update vectorial force */
1061             fix2            += tx;
1062             fiy2            += ty;
1063             fiz2            += tz;
1064             f[j_coord_offset+DIM*0+XX] -= tx;
1065             f[j_coord_offset+DIM*0+YY] -= ty;
1066             f[j_coord_offset+DIM*0+ZZ] -= tz;
1067
1068             }
1069
1070             /**************************
1071              * CALCULATE INTERACTIONS *
1072              **************************/
1073
1074             if (rsq21<rcutoff2)
1075             {
1076
1077             /* REACTION-FIELD ELECTROSTATICS */
1078             felec            = qq21*(rinv21*rinvsq21-krf2);
1079
1080             fscal            = felec;
1081
1082             /* Calculate temporary vectorial force */
1083             tx               = fscal*dx21;
1084             ty               = fscal*dy21;
1085             tz               = fscal*dz21;
1086
1087             /* Update vectorial force */
1088             fix2            += tx;
1089             fiy2            += ty;
1090             fiz2            += tz;
1091             f[j_coord_offset+DIM*1+XX] -= tx;
1092             f[j_coord_offset+DIM*1+YY] -= ty;
1093             f[j_coord_offset+DIM*1+ZZ] -= tz;
1094
1095             }
1096
1097             /**************************
1098              * CALCULATE INTERACTIONS *
1099              **************************/
1100
1101             if (rsq22<rcutoff2)
1102             {
1103
1104             /* REACTION-FIELD ELECTROSTATICS */
1105             felec            = qq22*(rinv22*rinvsq22-krf2);
1106
1107             fscal            = felec;
1108
1109             /* Calculate temporary vectorial force */
1110             tx               = fscal*dx22;
1111             ty               = fscal*dy22;
1112             tz               = fscal*dz22;
1113
1114             /* Update vectorial force */
1115             fix2            += tx;
1116             fiy2            += ty;
1117             fiz2            += tz;
1118             f[j_coord_offset+DIM*2+XX] -= tx;
1119             f[j_coord_offset+DIM*2+YY] -= ty;
1120             f[j_coord_offset+DIM*2+ZZ] -= tz;
1121
1122             }
1123
1124             /* Inner loop uses 260 flops */
1125         }
1126         /* End of innermost loop */
1127
1128         tx = ty = tz = 0;
1129         f[i_coord_offset+DIM*0+XX] += fix0;
1130         f[i_coord_offset+DIM*0+YY] += fiy0;
1131         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1132         tx                         += fix0;
1133         ty                         += fiy0;
1134         tz                         += fiz0;
1135         f[i_coord_offset+DIM*1+XX] += fix1;
1136         f[i_coord_offset+DIM*1+YY] += fiy1;
1137         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1138         tx                         += fix1;
1139         ty                         += fiy1;
1140         tz                         += fiz1;
1141         f[i_coord_offset+DIM*2+XX] += fix2;
1142         f[i_coord_offset+DIM*2+YY] += fiy2;
1143         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1144         tx                         += fix2;
1145         ty                         += fiy2;
1146         tz                         += fiz2;
1147         fshift[i_shift_offset+XX]  += tx;
1148         fshift[i_shift_offset+YY]  += ty;
1149         fshift[i_shift_offset+ZZ]  += tz;
1150
1151         /* Increment number of inner iterations */
1152         inneriter                  += j_index_end - j_index_start;
1153
1154         /* Outer loop uses 30 flops */
1155     }
1156
1157     /* Increment number of outer iterations */
1158     outeriter        += nri;
1159
1160     /* Update outer/inner flops */
1161
1162     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*260);
1163 }