src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSw_GeomW3W3_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSw_GeomW3W3_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Water3-Water3
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwBhamSw_GeomW3W3_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     int              vdwjidx1;
  65     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  66     int              vdwjidx2;
  67     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  68     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  69     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  70     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  71     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  72     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  73     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  74     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  75     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  76     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  84
  85     x                = xx[0];
  86     f                = ff[0];
  87
  88     nri              = nlist->nri;
  89     iinr             = nlist->iinr;
  90     jindex           = nlist->jindex;
  91     jjnr             = nlist->jjnr;
  92     shiftidx         = nlist->shift;
  93     gid              = nlist->gid;
  94     shiftvec         = fr->shift_vec[0];
  95     fshift           = fr->fshift[0];
  96     facel            = fr->epsfac;
  97     charge           = mdatoms->chargeA;
  98     krf              = fr->ic->k_rf;
  99     krf2             = krf*2.0;
 100     crf              = fr->ic->c_rf;
 101     nvdwtype         = fr->ntype;
 102     vdwparam         = fr->nbfp;
 103     vdwtype          = mdatoms->typeA;
 104
 105     /* Setup water-specific parameters */
 106     inr              = nlist->iinr[0];
 107     iq0              = facel*charge[inr+0];
 108     iq1              = facel*charge[inr+1];
 109     iq2              = facel*charge[inr+2];
 110     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 111
 112     jq0              = charge[inr+0];
 113     jq1              = charge[inr+1];
 114     jq2              = charge[inr+2];
 115     vdwjidx0         = 3*vdwtype[inr+0];
 116     qq00             = iq0*jq0;
 117     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 118     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 119     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 120     qq01             = iq0*jq1;
 121     qq02             = iq0*jq2;
 122     qq10             = iq1*jq0;
 123     qq11             = iq1*jq1;
 124     qq12             = iq1*jq2;
 125     qq20             = iq2*jq0;
 126     qq21             = iq2*jq1;
 127     qq22             = iq2*jq2;
 128
 129     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 130     rcutoff          = fr->rcoulomb;
 131     rcutoff2         = rcutoff*rcutoff;
 132
 133     rswitch          = fr->rvdw_switch;
 134     /* Setup switch parameters */
 135     d                = rcutoff-rswitch;
 136     swV3             = -10.0/(d*d*d);
 137     swV4             =  15.0/(d*d*d*d);
 138     swV5             =  -6.0/(d*d*d*d*d);
 139     swF2             = -30.0/(d*d*d);
 140     swF3             =  60.0/(d*d*d*d);
 141     swF4             = -30.0/(d*d*d*d*d);
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151         shX              = shiftvec[i_shift_offset+XX];
 152         shY              = shiftvec[i_shift_offset+YY];
 153         shZ              = shiftvec[i_shift_offset+ZZ];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 165         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 166         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 167         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 168         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 169         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 170         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 171         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 172         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 173
 174         fix0             = 0.0;
 175         fiy0             = 0.0;
 176         fiz0             = 0.0;
 177         fix1             = 0.0;
 178         fiy1             = 0.0;
 179         fiz1             = 0.0;
 180         fix2             = 0.0;
 181         fiy2             = 0.0;
 182         fiz2             = 0.0;
 183
 184         /* Reset potential sums */
 185         velecsum         = 0.0;
 186         vvdwsum          = 0.0;
 187
 188         /* Start inner kernel loop */
 189         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 190         {
 191             /* Get j neighbor index, and coordinate index */
 192             jnr              = jjnr[jidx];
 193             j_coord_offset   = DIM*jnr;
 194
 195             /* load j atom coordinates */
 196             jx0              = x[j_coord_offset+DIM*0+XX];
 197             jy0              = x[j_coord_offset+DIM*0+YY];
 198             jz0              = x[j_coord_offset+DIM*0+ZZ];
 199             jx1              = x[j_coord_offset+DIM*1+XX];
 200             jy1              = x[j_coord_offset+DIM*1+YY];
 201             jz1              = x[j_coord_offset+DIM*1+ZZ];
 202             jx2              = x[j_coord_offset+DIM*2+XX];
 203             jy2              = x[j_coord_offset+DIM*2+YY];
 204             jz2              = x[j_coord_offset+DIM*2+ZZ];
 205
 206             /* Calculate displacement vector */
 207             dx00             = ix0 - jx0;
 208             dy00             = iy0 - jy0;
 209             dz00             = iz0 - jz0;
 210             dx01             = ix0 - jx1;
 211             dy01             = iy0 - jy1;
 212             dz01             = iz0 - jz1;
 213             dx02             = ix0 - jx2;
 214             dy02             = iy0 - jy2;
 215             dz02             = iz0 - jz2;
 216             dx10             = ix1 - jx0;
 217             dy10             = iy1 - jy0;
 218             dz10             = iz1 - jz0;
 219             dx11             = ix1 - jx1;
 220             dy11             = iy1 - jy1;
 221             dz11             = iz1 - jz1;
 222             dx12             = ix1 - jx2;
 223             dy12             = iy1 - jy2;
 224             dz12             = iz1 - jz2;
 225             dx20             = ix2 - jx0;
 226             dy20             = iy2 - jy0;
 227             dz20             = iz2 - jz0;
 228             dx21             = ix2 - jx1;
 229             dy21             = iy2 - jy1;
 230             dz21             = iz2 - jz1;
 231             dx22             = ix2 - jx2;
 232             dy22             = iy2 - jy2;
 233             dz22             = iz2 - jz2;
 234
 235             /* Calculate squared distance and things based on it */
 236             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 237             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 238             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 239             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 240             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 241             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 242             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 243             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 244             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 245
 246             rinv00           = gmx_invsqrt(rsq00);
 247             rinv01           = gmx_invsqrt(rsq01);
 248             rinv02           = gmx_invsqrt(rsq02);
 249             rinv10           = gmx_invsqrt(rsq10);
 250             rinv11           = gmx_invsqrt(rsq11);
 251             rinv12           = gmx_invsqrt(rsq12);
 252             rinv20           = gmx_invsqrt(rsq20);
 253             rinv21           = gmx_invsqrt(rsq21);
 254             rinv22           = gmx_invsqrt(rsq22);
 255
 256             rinvsq00         = rinv00*rinv00;
 257             rinvsq01         = rinv01*rinv01;
 258             rinvsq02         = rinv02*rinv02;
 259             rinvsq10         = rinv10*rinv10;
 260             rinvsq11         = rinv11*rinv11;
 261             rinvsq12         = rinv12*rinv12;
 262             rinvsq20         = rinv20*rinv20;
 263             rinvsq21         = rinv21*rinv21;
 264             rinvsq22         = rinv22*rinv22;
 265
 266             /**************************
 267              * CALCULATE INTERACTIONS *
 268              **************************/
 269
 270             if (rsq00<rcutoff2)
 271             {
 272
 273             r00              = rsq00*rinv00;
 274
 275             /* REACTION-FIELD ELECTROSTATICS */
 276             velec            = qq00*(rinv00+krf*rsq00-crf);
 277             felec            = qq00*(rinv00*rinvsq00-krf2);
 278
 279             /* BUCKINGHAM DISPERSION/REPULSION */
 280             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 281             vvdw6            = c6_00*rinvsix;
 282             br               = cexp2_00*r00;
 283             vvdwexp          = cexp1_00*exp(-br);
 284             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 285             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 286
 287             d                = r00-rswitch;
 288             d                = (d>0.0) ? d : 0.0;
 289             d2               = d*d;
 290             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 291
 292             dsw              = d2*(swF2+d*(swF3+d*swF4));
 293
 294             /* Evaluate switch function */
 295             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 296             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 297             vvdw            *= sw;
 298
 299             /* Update potential sums from outer loop */
 300             velecsum        += velec;
 301             vvdwsum         += vvdw;
 302
 303             fscal            = felec+fvdw;
 304
 305             /* Calculate temporary vectorial force */
 306             tx               = fscal*dx00;
 307             ty               = fscal*dy00;
 308             tz               = fscal*dz00;
 309
 310             /* Update vectorial force */
 311             fix0            += tx;
 312             fiy0            += ty;
 313             fiz0            += tz;
 314             f[j_coord_offset+DIM*0+XX] -= tx;
 315             f[j_coord_offset+DIM*0+YY] -= ty;
 316             f[j_coord_offset+DIM*0+ZZ] -= tz;
 317
 318             }
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             if (rsq01<rcutoff2)
 325             {
 326
 327             /* REACTION-FIELD ELECTROSTATICS */
 328             velec            = qq01*(rinv01+krf*rsq01-crf);
 329             felec            = qq01*(rinv01*rinvsq01-krf2);
 330
 331             /* Update potential sums from outer loop */
 332             velecsum        += velec;
 333
 334             fscal            = felec;
 335
 336             /* Calculate temporary vectorial force */
 337             tx               = fscal*dx01;
 338             ty               = fscal*dy01;
 339             tz               = fscal*dz01;
 340
 341             /* Update vectorial force */
 342             fix0            += tx;
 343             fiy0            += ty;
 344             fiz0            += tz;
 345             f[j_coord_offset+DIM*1+XX] -= tx;
 346             f[j_coord_offset+DIM*1+YY] -= ty;
 347             f[j_coord_offset+DIM*1+ZZ] -= tz;
 348
 349             }
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             if (rsq02<rcutoff2)
 356             {
 357
 358             /* REACTION-FIELD ELECTROSTATICS */
 359             velec            = qq02*(rinv02+krf*rsq02-crf);
 360             felec            = qq02*(rinv02*rinvsq02-krf2);
 361
 362             /* Update potential sums from outer loop */
 363             velecsum        += velec;
 364
 365             fscal            = felec;
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = fscal*dx02;
 369             ty               = fscal*dy02;
 370             tz               = fscal*dz02;
 371
 372             /* Update vectorial force */
 373             fix0            += tx;
 374             fiy0            += ty;
 375             fiz0            += tz;
 376             f[j_coord_offset+DIM*2+XX] -= tx;
 377             f[j_coord_offset+DIM*2+YY] -= ty;
 378             f[j_coord_offset+DIM*2+ZZ] -= tz;
 379
 380             }
 381
 382             /**************************
 383              * CALCULATE INTERACTIONS *
 384              **************************/
 385
 386             if (rsq10<rcutoff2)
 387             {
 388
 389             /* REACTION-FIELD ELECTROSTATICS */
 390             velec            = qq10*(rinv10+krf*rsq10-crf);
 391             felec            = qq10*(rinv10*rinvsq10-krf2);
 392
 393             /* Update potential sums from outer loop */
 394             velecsum        += velec;
 395
 396             fscal            = felec;
 397
 398             /* Calculate temporary vectorial force */
 399             tx               = fscal*dx10;
 400             ty               = fscal*dy10;
 401             tz               = fscal*dz10;
 402
 403             /* Update vectorial force */
 404             fix1            += tx;
 405             fiy1            += ty;
 406             fiz1            += tz;
 407             f[j_coord_offset+DIM*0+XX] -= tx;
 408             f[j_coord_offset+DIM*0+YY] -= ty;
 409             f[j_coord_offset+DIM*0+ZZ] -= tz;
 410
 411             }
 412
 413             /**************************
 414              * CALCULATE INTERACTIONS *
 415              **************************/
 416
 417             if (rsq11<rcutoff2)
 418             {
 419
 420             /* REACTION-FIELD ELECTROSTATICS */
 421             velec            = qq11*(rinv11+krf*rsq11-crf);
 422             felec            = qq11*(rinv11*rinvsq11-krf2);
 423
 424             /* Update potential sums from outer loop */
 425             velecsum        += velec;
 426
 427             fscal            = felec;
 428
 429             /* Calculate temporary vectorial force */
 430             tx               = fscal*dx11;
 431             ty               = fscal*dy11;
 432             tz               = fscal*dz11;
 433
 434             /* Update vectorial force */
 435             fix1            += tx;
 436             fiy1            += ty;
 437             fiz1            += tz;
 438             f[j_coord_offset+DIM*1+XX] -= tx;
 439             f[j_coord_offset+DIM*1+YY] -= ty;
 440             f[j_coord_offset+DIM*1+ZZ] -= tz;
 441
 442             }
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             if (rsq12<rcutoff2)
 449             {
 450
 451             /* REACTION-FIELD ELECTROSTATICS */
 452             velec            = qq12*(rinv12+krf*rsq12-crf);
 453             felec            = qq12*(rinv12*rinvsq12-krf2);
 454
 455             /* Update potential sums from outer loop */
 456             velecsum        += velec;
 457
 458             fscal            = felec;
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = fscal*dx12;
 462             ty               = fscal*dy12;
 463             tz               = fscal*dz12;
 464
 465             /* Update vectorial force */
 466             fix1            += tx;
 467             fiy1            += ty;
 468             fiz1            += tz;
 469             f[j_coord_offset+DIM*2+XX] -= tx;
 470             f[j_coord_offset+DIM*2+YY] -= ty;
 471             f[j_coord_offset+DIM*2+ZZ] -= tz;
 472
 473             }
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             if (rsq20<rcutoff2)
 480             {
 481
 482             /* REACTION-FIELD ELECTROSTATICS */
 483             velec            = qq20*(rinv20+krf*rsq20-crf);
 484             felec            = qq20*(rinv20*rinvsq20-krf2);
 485
 486             /* Update potential sums from outer loop */
 487             velecsum        += velec;
 488
 489             fscal            = felec;
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = fscal*dx20;
 493             ty               = fscal*dy20;
 494             tz               = fscal*dz20;
 495
 496             /* Update vectorial force */
 497             fix2            += tx;
 498             fiy2            += ty;
 499             fiz2            += tz;
 500             f[j_coord_offset+DIM*0+XX] -= tx;
 501             f[j_coord_offset+DIM*0+YY] -= ty;
 502             f[j_coord_offset+DIM*0+ZZ] -= tz;
 503
 504             }
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             if (rsq21<rcutoff2)
 511             {
 512
 513             /* REACTION-FIELD ELECTROSTATICS */
 514             velec            = qq21*(rinv21+krf*rsq21-crf);
 515             felec            = qq21*(rinv21*rinvsq21-krf2);
 516
 517             /* Update potential sums from outer loop */
 518             velecsum        += velec;
 519
 520             fscal            = felec;
 521
 522             /* Calculate temporary vectorial force */
 523             tx               = fscal*dx21;
 524             ty               = fscal*dy21;
 525             tz               = fscal*dz21;
 526
 527             /* Update vectorial force */
 528             fix2            += tx;
 529             fiy2            += ty;
 530             fiz2            += tz;
 531             f[j_coord_offset+DIM*1+XX] -= tx;
 532             f[j_coord_offset+DIM*1+YY] -= ty;
 533             f[j_coord_offset+DIM*1+ZZ] -= tz;
 534
 535             }
 536
 537             /**************************
 538              * CALCULATE INTERACTIONS *
 539              **************************/
 540
 541             if (rsq22<rcutoff2)
 542             {
 543
 544             /* REACTION-FIELD ELECTROSTATICS */
 545             velec            = qq22*(rinv22+krf*rsq22-crf);
 546             felec            = qq22*(rinv22*rinvsq22-krf2);
 547
 548             /* Update potential sums from outer loop */
 549             velecsum        += velec;
 550
 551             fscal            = felec;
 552
 553             /* Calculate temporary vectorial force */
 554             tx               = fscal*dx22;
 555             ty               = fscal*dy22;
 556             tz               = fscal*dz22;
 557
 558             /* Update vectorial force */
 559             fix2            += tx;
 560             fiy2            += ty;
 561             fiz2            += tz;
 562             f[j_coord_offset+DIM*2+XX] -= tx;
 563             f[j_coord_offset+DIM*2+YY] -= ty;
 564             f[j_coord_offset+DIM*2+ZZ] -= tz;
 565
 566             }
 567
 568             /* Inner loop uses 336 flops */
 569         }
 570         /* End of innermost loop */
 571
 572         tx = ty = tz = 0;
 573         f[i_coord_offset+DIM*0+XX] += fix0;
 574         f[i_coord_offset+DIM*0+YY] += fiy0;
 575         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 576         tx                         += fix0;
 577         ty                         += fiy0;
 578         tz                         += fiz0;
 579         f[i_coord_offset+DIM*1+XX] += fix1;
 580         f[i_coord_offset+DIM*1+YY] += fiy1;
 581         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 582         tx                         += fix1;
 583         ty                         += fiy1;
 584         tz                         += fiz1;
 585         f[i_coord_offset+DIM*2+XX] += fix2;
 586         f[i_coord_offset+DIM*2+YY] += fiy2;
 587         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 588         tx                         += fix2;
 589         ty                         += fiy2;
 590         tz                         += fiz2;
 591         fshift[i_shift_offset+XX]  += tx;
 592         fshift[i_shift_offset+YY]  += ty;
 593         fshift[i_shift_offset+ZZ]  += tz;
 594
 595         ggid                        = gid[iidx];
 596         /* Update potential energies */
 597         kernel_data->energygrp_elec[ggid] += velecsum;
 598         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 599
 600         /* Increment number of inner iterations */
 601         inneriter                  += j_index_end - j_index_start;
 602
 603         /* Outer loop uses 32 flops */
 604     }
 605
 606     /* Increment number of outer iterations */
 607     outeriter        += nri;
 608
 609     /* Update outer/inner flops */
 610
 611     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*336);
 612 }
 613 /*
 614  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSw_GeomW3W3_F_c
 615  * Electrostatics interaction: ReactionField
 616  * VdW interaction:            Buckingham
 617  * Geometry:                   Water3-Water3
 618  * Calculate force/pot:        Force
 619  */
 620 void
 621 nb_kernel_ElecRFCut_VdwBhamSw_GeomW3W3_F_c
 622                     (t_nblist * gmx_restrict                nlist,
 623                      rvec * gmx_restrict                    xx,
 624                      rvec * gmx_restrict                    ff,
 625                      t_forcerec * gmx_restrict              fr,
 626                      t_mdatoms * gmx_restrict               mdatoms,
 627                      nb_kernel_data_t * gmx_restrict        kernel_data,
 628                      t_nrnb * gmx_restrict                  nrnb)
 629 {
 630     int              i_shift_offset,i_coord_offset,j_coord_offset;
 631     int              j_index_start,j_index_end;
 632     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 633     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 634     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 635     real             *shiftvec,*fshift,*x,*f;
 636     int              vdwioffset0;
 637     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 638     int              vdwioffset1;
 639     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 640     int              vdwioffset2;
 641     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 642     int              vdwjidx0;
 643     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 644     int              vdwjidx1;
 645     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 646     int              vdwjidx2;
 647     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 648     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 649     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 650     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 651     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 652     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 653     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 654     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 655     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 656     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 657     real             velec,felec,velecsum,facel,crf,krf,krf2;
 658     real             *charge;
 659     int              nvdwtype;
 660     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 661     int              *vdwtype;
 662     real             *vdwparam;
 663     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 664
 665     x                = xx[0];
 666     f                = ff[0];
 667
 668     nri              = nlist->nri;
 669     iinr             = nlist->iinr;
 670     jindex           = nlist->jindex;
 671     jjnr             = nlist->jjnr;
 672     shiftidx         = nlist->shift;
 673     gid              = nlist->gid;
 674     shiftvec         = fr->shift_vec[0];
 675     fshift           = fr->fshift[0];
 676     facel            = fr->epsfac;
 677     charge           = mdatoms->chargeA;
 678     krf              = fr->ic->k_rf;
 679     krf2             = krf*2.0;
 680     crf              = fr->ic->c_rf;
 681     nvdwtype         = fr->ntype;
 682     vdwparam         = fr->nbfp;
 683     vdwtype          = mdatoms->typeA;
 684
 685     /* Setup water-specific parameters */
 686     inr              = nlist->iinr[0];
 687     iq0              = facel*charge[inr+0];
 688     iq1              = facel*charge[inr+1];
 689     iq2              = facel*charge[inr+2];
 690     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 691
 692     jq0              = charge[inr+0];
 693     jq1              = charge[inr+1];
 694     jq2              = charge[inr+2];
 695     vdwjidx0         = 3*vdwtype[inr+0];
 696     qq00             = iq0*jq0;
 697     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 698     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 699     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 700     qq01             = iq0*jq1;
 701     qq02             = iq0*jq2;
 702     qq10             = iq1*jq0;
 703     qq11             = iq1*jq1;
 704     qq12             = iq1*jq2;
 705     qq20             = iq2*jq0;
 706     qq21             = iq2*jq1;
 707     qq22             = iq2*jq2;
 708
 709     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 710     rcutoff          = fr->rcoulomb;
 711     rcutoff2         = rcutoff*rcutoff;
 712
 713     rswitch          = fr->rvdw_switch;
 714     /* Setup switch parameters */
 715     d                = rcutoff-rswitch;
 716     swV3             = -10.0/(d*d*d);
 717     swV4             =  15.0/(d*d*d*d);
 718     swV5             =  -6.0/(d*d*d*d*d);
 719     swF2             = -30.0/(d*d*d);
 720     swF3             =  60.0/(d*d*d*d);
 721     swF4             = -30.0/(d*d*d*d*d);
 722
 723     outeriter        = 0;
 724     inneriter        = 0;
 725
 726     /* Start outer loop over neighborlists */
 727     for(iidx=0; iidx<nri; iidx++)
 728     {
 729         /* Load shift vector for this list */
 730         i_shift_offset   = DIM*shiftidx[iidx];
 731         shX              = shiftvec[i_shift_offset+XX];
 732         shY              = shiftvec[i_shift_offset+YY];
 733         shZ              = shiftvec[i_shift_offset+ZZ];
 734
 735         /* Load limits for loop over neighbors */
 736         j_index_start    = jindex[iidx];
 737         j_index_end      = jindex[iidx+1];
 738
 739         /* Get outer coordinate index */
 740         inr              = iinr[iidx];
 741         i_coord_offset   = DIM*inr;
 742
 743         /* Load i particle coords and add shift vector */
 744         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 745         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 746         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 747         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 748         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 749         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 750         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 751         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 752         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 753
 754         fix0             = 0.0;
 755         fiy0             = 0.0;
 756         fiz0             = 0.0;
 757         fix1             = 0.0;
 758         fiy1             = 0.0;
 759         fiz1             = 0.0;
 760         fix2             = 0.0;
 761         fiy2             = 0.0;
 762         fiz2             = 0.0;
 763
 764         /* Start inner kernel loop */
 765         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 766         {
 767             /* Get j neighbor index, and coordinate index */
 768             jnr              = jjnr[jidx];
 769             j_coord_offset   = DIM*jnr;
 770
 771             /* load j atom coordinates */
 772             jx0              = x[j_coord_offset+DIM*0+XX];
 773             jy0              = x[j_coord_offset+DIM*0+YY];
 774             jz0              = x[j_coord_offset+DIM*0+ZZ];
 775             jx1              = x[j_coord_offset+DIM*1+XX];
 776             jy1              = x[j_coord_offset+DIM*1+YY];
 777             jz1              = x[j_coord_offset+DIM*1+ZZ];
 778             jx2              = x[j_coord_offset+DIM*2+XX];
 779             jy2              = x[j_coord_offset+DIM*2+YY];
 780             jz2              = x[j_coord_offset+DIM*2+ZZ];
 781
 782             /* Calculate displacement vector */
 783             dx00             = ix0 - jx0;
 784             dy00             = iy0 - jy0;
 785             dz00             = iz0 - jz0;
 786             dx01             = ix0 - jx1;
 787             dy01             = iy0 - jy1;
 788             dz01             = iz0 - jz1;
 789             dx02             = ix0 - jx2;
 790             dy02             = iy0 - jy2;
 791             dz02             = iz0 - jz2;
 792             dx10             = ix1 - jx0;
 793             dy10             = iy1 - jy0;
 794             dz10             = iz1 - jz0;
 795             dx11             = ix1 - jx1;
 796             dy11             = iy1 - jy1;
 797             dz11             = iz1 - jz1;
 798             dx12             = ix1 - jx2;
 799             dy12             = iy1 - jy2;
 800             dz12             = iz1 - jz2;
 801             dx20             = ix2 - jx0;
 802             dy20             = iy2 - jy0;
 803             dz20             = iz2 - jz0;
 804             dx21             = ix2 - jx1;
 805             dy21             = iy2 - jy1;
 806             dz21             = iz2 - jz1;
 807             dx22             = ix2 - jx2;
 808             dy22             = iy2 - jy2;
 809             dz22             = iz2 - jz2;
 810
 811             /* Calculate squared distance and things based on it */
 812             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 813             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 814             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 815             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 816             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 817             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 818             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 819             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 820             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 821
 822             rinv00           = gmx_invsqrt(rsq00);
 823             rinv01           = gmx_invsqrt(rsq01);
 824             rinv02           = gmx_invsqrt(rsq02);
 825             rinv10           = gmx_invsqrt(rsq10);
 826             rinv11           = gmx_invsqrt(rsq11);
 827             rinv12           = gmx_invsqrt(rsq12);
 828             rinv20           = gmx_invsqrt(rsq20);
 829             rinv21           = gmx_invsqrt(rsq21);
 830             rinv22           = gmx_invsqrt(rsq22);
 831
 832             rinvsq00         = rinv00*rinv00;
 833             rinvsq01         = rinv01*rinv01;
 834             rinvsq02         = rinv02*rinv02;
 835             rinvsq10         = rinv10*rinv10;
 836             rinvsq11         = rinv11*rinv11;
 837             rinvsq12         = rinv12*rinv12;
 838             rinvsq20         = rinv20*rinv20;
 839             rinvsq21         = rinv21*rinv21;
 840             rinvsq22         = rinv22*rinv22;
 841
 842             /**************************
 843              * CALCULATE INTERACTIONS *
 844              **************************/
 845
 846             if (rsq00<rcutoff2)
 847             {
 848
 849             r00              = rsq00*rinv00;
 850
 851             /* REACTION-FIELD ELECTROSTATICS */
 852             felec            = qq00*(rinv00*rinvsq00-krf2);
 853
 854             /* BUCKINGHAM DISPERSION/REPULSION */
 855             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 856             vvdw6            = c6_00*rinvsix;
 857             br               = cexp2_00*r00;
 858             vvdwexp          = cexp1_00*exp(-br);
 859             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 860             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 861
 862             d                = r00-rswitch;
 863             d                = (d>0.0) ? d : 0.0;
 864             d2               = d*d;
 865             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 866
 867             dsw              = d2*(swF2+d*(swF3+d*swF4));
 868
 869             /* Evaluate switch function */
 870             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 871             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 872
 873             fscal            = felec+fvdw;
 874
 875             /* Calculate temporary vectorial force */
 876             tx               = fscal*dx00;
 877             ty               = fscal*dy00;
 878             tz               = fscal*dz00;
 879
 880             /* Update vectorial force */
 881             fix0            += tx;
 882             fiy0            += ty;
 883             fiz0            += tz;
 884             f[j_coord_offset+DIM*0+XX] -= tx;
 885             f[j_coord_offset+DIM*0+YY] -= ty;
 886             f[j_coord_offset+DIM*0+ZZ] -= tz;
 887
 888             }
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             if (rsq01<rcutoff2)
 895             {
 896
 897             /* REACTION-FIELD ELECTROSTATICS */
 898             felec            = qq01*(rinv01*rinvsq01-krf2);
 899
 900             fscal            = felec;
 901
 902             /* Calculate temporary vectorial force */
 903             tx               = fscal*dx01;
 904             ty               = fscal*dy01;
 905             tz               = fscal*dz01;
 906
 907             /* Update vectorial force */
 908             fix0            += tx;
 909             fiy0            += ty;
 910             fiz0            += tz;
 911             f[j_coord_offset+DIM*1+XX] -= tx;
 912             f[j_coord_offset+DIM*1+YY] -= ty;
 913             f[j_coord_offset+DIM*1+ZZ] -= tz;
 914
 915             }
 916
 917             /**************************
 918              * CALCULATE INTERACTIONS *
 919              **************************/
 920
 921             if (rsq02<rcutoff2)
 922             {
 923
 924             /* REACTION-FIELD ELECTROSTATICS */
 925             felec            = qq02*(rinv02*rinvsq02-krf2);
 926
 927             fscal            = felec;
 928
 929             /* Calculate temporary vectorial force */
 930             tx               = fscal*dx02;
 931             ty               = fscal*dy02;
 932             tz               = fscal*dz02;
 933
 934             /* Update vectorial force */
 935             fix0            += tx;
 936             fiy0            += ty;
 937             fiz0            += tz;
 938             f[j_coord_offset+DIM*2+XX] -= tx;
 939             f[j_coord_offset+DIM*2+YY] -= ty;
 940             f[j_coord_offset+DIM*2+ZZ] -= tz;
 941
 942             }
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             if (rsq10<rcutoff2)
 949             {
 950
 951             /* REACTION-FIELD ELECTROSTATICS */
 952             felec            = qq10*(rinv10*rinvsq10-krf2);
 953
 954             fscal            = felec;
 955
 956             /* Calculate temporary vectorial force */
 957             tx               = fscal*dx10;
 958             ty               = fscal*dy10;
 959             tz               = fscal*dz10;
 960
 961             /* Update vectorial force */
 962             fix1            += tx;
 963             fiy1            += ty;
 964             fiz1            += tz;
 965             f[j_coord_offset+DIM*0+XX] -= tx;
 966             f[j_coord_offset+DIM*0+YY] -= ty;
 967             f[j_coord_offset+DIM*0+ZZ] -= tz;
 968
 969             }
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             if (rsq11<rcutoff2)
 976             {
 977
 978             /* REACTION-FIELD ELECTROSTATICS */
 979             felec            = qq11*(rinv11*rinvsq11-krf2);
 980
 981             fscal            = felec;
 982
 983             /* Calculate temporary vectorial force */
 984             tx               = fscal*dx11;
 985             ty               = fscal*dy11;
 986             tz               = fscal*dz11;
 987
 988             /* Update vectorial force */
 989             fix1            += tx;
 990             fiy1            += ty;
 991             fiz1            += tz;
 992             f[j_coord_offset+DIM*1+XX] -= tx;
 993             f[j_coord_offset+DIM*1+YY] -= ty;
 994             f[j_coord_offset+DIM*1+ZZ] -= tz;
 995
 996             }
 997
 998             /**************************
 999              * CALCULATE INTERACTIONS *
1000              **************************/
1001
1002             if (rsq12<rcutoff2)
1003             {
1004
1005             /* REACTION-FIELD ELECTROSTATICS */
1006             felec            = qq12*(rinv12*rinvsq12-krf2);
1007
1008             fscal            = felec;
1009
1010             /* Calculate temporary vectorial force */
1011             tx               = fscal*dx12;
1012             ty               = fscal*dy12;
1013             tz               = fscal*dz12;
1014
1015             /* Update vectorial force */
1016             fix1            += tx;
1017             fiy1            += ty;
1018             fiz1            += tz;
1019             f[j_coord_offset+DIM*2+XX] -= tx;
1020             f[j_coord_offset+DIM*2+YY] -= ty;
1021             f[j_coord_offset+DIM*2+ZZ] -= tz;
1022
1023             }
1024
1025             /**************************
1026              * CALCULATE INTERACTIONS *
1027              **************************/
1028
1029             if (rsq20<rcutoff2)
1030             {
1031
1032             /* REACTION-FIELD ELECTROSTATICS */
1033             felec            = qq20*(rinv20*rinvsq20-krf2);
1034
1035             fscal            = felec;
1036
1037             /* Calculate temporary vectorial force */
1038             tx               = fscal*dx20;
1039             ty               = fscal*dy20;
1040             tz               = fscal*dz20;
1041
1042             /* Update vectorial force */
1043             fix2            += tx;
1044             fiy2            += ty;
1045             fiz2            += tz;
1046             f[j_coord_offset+DIM*0+XX] -= tx;
1047             f[j_coord_offset+DIM*0+YY] -= ty;
1048             f[j_coord_offset+DIM*0+ZZ] -= tz;
1049
1050             }
1051
1052             /**************************
1053              * CALCULATE INTERACTIONS *
1054              **************************/
1055
1056             if (rsq21<rcutoff2)
1057             {
1058
1059             /* REACTION-FIELD ELECTROSTATICS */
1060             felec            = qq21*(rinv21*rinvsq21-krf2);
1061
1062             fscal            = felec;
1063
1064             /* Calculate temporary vectorial force */
1065             tx               = fscal*dx21;
1066             ty               = fscal*dy21;
1067             tz               = fscal*dz21;
1068
1069             /* Update vectorial force */
1070             fix2            += tx;
1071             fiy2            += ty;
1072             fiz2            += tz;
1073             f[j_coord_offset+DIM*1+XX] -= tx;
1074             f[j_coord_offset+DIM*1+YY] -= ty;
1075             f[j_coord_offset+DIM*1+ZZ] -= tz;
1076
1077             }
1078
1079             /**************************
1080              * CALCULATE INTERACTIONS *
1081              **************************/
1082
1083             if (rsq22<rcutoff2)
1084             {
1085
1086             /* REACTION-FIELD ELECTROSTATICS */
1087             felec            = qq22*(rinv22*rinvsq22-krf2);
1088
1089             fscal            = felec;
1090
1091             /* Calculate temporary vectorial force */
1092             tx               = fscal*dx22;
1093             ty               = fscal*dy22;
1094             tz               = fscal*dz22;
1095
1096             /* Update vectorial force */
1097             fix2            += tx;
1098             fiy2            += ty;
1099             fiz2            += tz;
1100             f[j_coord_offset+DIM*2+XX] -= tx;
1101             f[j_coord_offset+DIM*2+YY] -= ty;
1102             f[j_coord_offset+DIM*2+ZZ] -= tz;
1103
1104             }
1105
1106             /* Inner loop uses 289 flops */
1107         }
1108         /* End of innermost loop */
1109
1110         tx = ty = tz = 0;
1111         f[i_coord_offset+DIM*0+XX] += fix0;
1112         f[i_coord_offset+DIM*0+YY] += fiy0;
1113         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1114         tx                         += fix0;
1115         ty                         += fiy0;
1116         tz                         += fiz0;
1117         f[i_coord_offset+DIM*1+XX] += fix1;
1118         f[i_coord_offset+DIM*1+YY] += fiy1;
1119         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1120         tx                         += fix1;
1121         ty                         += fiy1;
1122         tz                         += fiz1;
1123         f[i_coord_offset+DIM*2+XX] += fix2;
1124         f[i_coord_offset+DIM*2+YY] += fiy2;
1125         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1126         tx                         += fix2;
1127         ty                         += fiy2;
1128         tz                         += fiz2;
1129         fshift[i_shift_offset+XX]  += tx;
1130         fshift[i_shift_offset+YY]  += ty;
1131         fshift[i_shift_offset+ZZ]  += tz;
1132
1133         /* Increment number of inner iterations */
1134         inneriter                  += j_index_end - j_index_start;
1135
1136         /* Outer loop uses 30 flops */
1137     }
1138
1139     /* Increment number of outer iterations */
1140     outeriter        += nri;
1141
1142     /* Update outer/inner flops */
1143
1144     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*289);
1145 }