src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSw_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  *
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSw_GeomW3W3_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwBhamSw_GeomW3W3_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95     int              nvdwtype;
  96     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  97     int              *vdwtype;
  98     real             *vdwparam;
  99     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 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     /* Setup water-specific parameters */
 122     inr              = nlist->iinr[0];
 123     iq0              = facel*charge[inr+0];
 124     iq1              = facel*charge[inr+1];
 125     iq2              = facel*charge[inr+2];
 126     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 127
 128     jq0              = charge[inr+0];
 129     jq1              = charge[inr+1];
 130     jq2              = charge[inr+2];
 131     vdwjidx0         = 3*vdwtype[inr+0];
 132     qq00             = iq0*jq0;
 133     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 134     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 135     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 136     qq01             = iq0*jq1;
 137     qq02             = iq0*jq2;
 138     qq10             = iq1*jq0;
 139     qq11             = iq1*jq1;
 140     qq12             = iq1*jq2;
 141     qq20             = iq2*jq0;
 142     qq21             = iq2*jq1;
 143     qq22             = iq2*jq2;
 144
 145     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 146     rcutoff          = fr->rcoulomb;
 147     rcutoff2         = rcutoff*rcutoff;
 148
 149     rswitch          = fr->rvdw_switch;
 150     /* Setup switch parameters */
 151     d                = rcutoff-rswitch;
 152     swV3             = -10.0/(d*d*d);
 153     swV4             =  15.0/(d*d*d*d);
 154     swV5             =  -6.0/(d*d*d*d*d);
 155     swF2             = -30.0/(d*d*d);
 156     swF3             =  60.0/(d*d*d*d);
 157     swF4             = -30.0/(d*d*d*d*d);
 158
 159     outeriter        = 0;
 160     inneriter        = 0;
 161
 162     /* Start outer loop over neighborlists */
 163     for(iidx=0; iidx<nri; iidx++)
 164     {
 165         /* Load shift vector for this list */
 166         i_shift_offset   = DIM*shiftidx[iidx];
 167         shX              = shiftvec[i_shift_offset+XX];
 168         shY              = shiftvec[i_shift_offset+YY];
 169         shZ              = shiftvec[i_shift_offset+ZZ];
 170
 171         /* Load limits for loop over neighbors */
 172         j_index_start    = jindex[iidx];
 173         j_index_end      = jindex[iidx+1];
 174
 175         /* Get outer coordinate index */
 176         inr              = iinr[iidx];
 177         i_coord_offset   = DIM*inr;
 178
 179         /* Load i particle coords and add shift vector */
 180         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 181         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 182         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 183         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 184         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 185         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 186         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 187         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 188         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 189
 190         fix0             = 0.0;
 191         fiy0             = 0.0;
 192         fiz0             = 0.0;
 193         fix1             = 0.0;
 194         fiy1             = 0.0;
 195         fiz1             = 0.0;
 196         fix2             = 0.0;
 197         fiy2             = 0.0;
 198         fiz2             = 0.0;
 199
 200         /* Reset potential sums */
 201         velecsum         = 0.0;
 202         vvdwsum          = 0.0;
 203
 204         /* Start inner kernel loop */
 205         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 206         {
 207             /* Get j neighbor index, and coordinate index */
 208             jnr              = jjnr[jidx];
 209             j_coord_offset   = DIM*jnr;
 210
 211             /* load j atom coordinates */
 212             jx0              = x[j_coord_offset+DIM*0+XX];
 213             jy0              = x[j_coord_offset+DIM*0+YY];
 214             jz0              = x[j_coord_offset+DIM*0+ZZ];
 215             jx1              = x[j_coord_offset+DIM*1+XX];
 216             jy1              = x[j_coord_offset+DIM*1+YY];
 217             jz1              = x[j_coord_offset+DIM*1+ZZ];
 218             jx2              = x[j_coord_offset+DIM*2+XX];
 219             jy2              = x[j_coord_offset+DIM*2+YY];
 220             jz2              = x[j_coord_offset+DIM*2+ZZ];
 221
 222             /* Calculate displacement vector */
 223             dx00             = ix0 - jx0;
 224             dy00             = iy0 - jy0;
 225             dz00             = iz0 - jz0;
 226             dx01             = ix0 - jx1;
 227             dy01             = iy0 - jy1;
 228             dz01             = iz0 - jz1;
 229             dx02             = ix0 - jx2;
 230             dy02             = iy0 - jy2;
 231             dz02             = iz0 - jz2;
 232             dx10             = ix1 - jx0;
 233             dy10             = iy1 - jy0;
 234             dz10             = iz1 - jz0;
 235             dx11             = ix1 - jx1;
 236             dy11             = iy1 - jy1;
 237             dz11             = iz1 - jz1;
 238             dx12             = ix1 - jx2;
 239             dy12             = iy1 - jy2;
 240             dz12             = iz1 - jz2;
 241             dx20             = ix2 - jx0;
 242             dy20             = iy2 - jy0;
 243             dz20             = iz2 - jz0;
 244             dx21             = ix2 - jx1;
 245             dy21             = iy2 - jy1;
 246             dz21             = iz2 - jz1;
 247             dx22             = ix2 - jx2;
 248             dy22             = iy2 - jy2;
 249             dz22             = iz2 - jz2;
 250
 251             /* Calculate squared distance and things based on it */
 252             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 253             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 254             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 255             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 256             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 257             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 258             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 259             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 260             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 261
 262             rinv00           = gmx_invsqrt(rsq00);
 263             rinv01           = gmx_invsqrt(rsq01);
 264             rinv02           = gmx_invsqrt(rsq02);
 265             rinv10           = gmx_invsqrt(rsq10);
 266             rinv11           = gmx_invsqrt(rsq11);
 267             rinv12           = gmx_invsqrt(rsq12);
 268             rinv20           = gmx_invsqrt(rsq20);
 269             rinv21           = gmx_invsqrt(rsq21);
 270             rinv22           = gmx_invsqrt(rsq22);
 271
 272             rinvsq00         = rinv00*rinv00;
 273             rinvsq01         = rinv01*rinv01;
 274             rinvsq02         = rinv02*rinv02;
 275             rinvsq10         = rinv10*rinv10;
 276             rinvsq11         = rinv11*rinv11;
 277             rinvsq12         = rinv12*rinv12;
 278             rinvsq20         = rinv20*rinv20;
 279             rinvsq21         = rinv21*rinv21;
 280             rinvsq22         = rinv22*rinv22;
 281
 282             /**************************
 283              * CALCULATE INTERACTIONS *
 284              **************************/
 285
 286             if (rsq00<rcutoff2)
 287             {
 288
 289             r00              = rsq00*rinv00;
 290
 291             /* REACTION-FIELD ELECTROSTATICS */
 292             velec            = qq00*(rinv00+krf*rsq00-crf);
 293             felec            = qq00*(rinv00*rinvsq00-krf2);
 294
 295             /* BUCKINGHAM DISPERSION/REPULSION */
 296             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 297             vvdw6            = c6_00*rinvsix;
 298             br               = cexp2_00*r00;
 299             vvdwexp          = cexp1_00*exp(-br);
 300             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 301             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 302
 303             d                = r00-rswitch;
 304             d                = (d>0.0) ? d : 0.0;
 305             d2               = d*d;
 306             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 307
 308             dsw              = d2*(swF2+d*(swF3+d*swF4));
 309
 310             /* Evaluate switch function */
 311             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 312             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 313             vvdw            *= sw;
 314
 315             /* Update potential sums from outer loop */
 316             velecsum        += velec;
 317             vvdwsum         += vvdw;
 318
 319             fscal            = felec+fvdw;
 320
 321             /* Calculate temporary vectorial force */
 322             tx               = fscal*dx00;
 323             ty               = fscal*dy00;
 324             tz               = fscal*dz00;
 325
 326             /* Update vectorial force */
 327             fix0            += tx;
 328             fiy0            += ty;
 329             fiz0            += tz;
 330             f[j_coord_offset+DIM*0+XX] -= tx;
 331             f[j_coord_offset+DIM*0+YY] -= ty;
 332             f[j_coord_offset+DIM*0+ZZ] -= tz;
 333
 334             }
 335
 336             /**************************
 337              * CALCULATE INTERACTIONS *
 338              **************************/
 339
 340             if (rsq01<rcutoff2)
 341             {
 342
 343             /* REACTION-FIELD ELECTROSTATICS */
 344             velec            = qq01*(rinv01+krf*rsq01-crf);
 345             felec            = qq01*(rinv01*rinvsq01-krf2);
 346
 347             /* Update potential sums from outer loop */
 348             velecsum        += velec;
 349
 350             fscal            = felec;
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = fscal*dx01;
 354             ty               = fscal*dy01;
 355             tz               = fscal*dz01;
 356
 357             /* Update vectorial force */
 358             fix0            += tx;
 359             fiy0            += ty;
 360             fiz0            += tz;
 361             f[j_coord_offset+DIM*1+XX] -= tx;
 362             f[j_coord_offset+DIM*1+YY] -= ty;
 363             f[j_coord_offset+DIM*1+ZZ] -= tz;
 364
 365             }
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             if (rsq02<rcutoff2)
 372             {
 373
 374             /* REACTION-FIELD ELECTROSTATICS */
 375             velec            = qq02*(rinv02+krf*rsq02-crf);
 376             felec            = qq02*(rinv02*rinvsq02-krf2);
 377
 378             /* Update potential sums from outer loop */
 379             velecsum        += velec;
 380
 381             fscal            = felec;
 382
 383             /* Calculate temporary vectorial force */
 384             tx               = fscal*dx02;
 385             ty               = fscal*dy02;
 386             tz               = fscal*dz02;
 387
 388             /* Update vectorial force */
 389             fix0            += tx;
 390             fiy0            += ty;
 391             fiz0            += tz;
 392             f[j_coord_offset+DIM*2+XX] -= tx;
 393             f[j_coord_offset+DIM*2+YY] -= ty;
 394             f[j_coord_offset+DIM*2+ZZ] -= tz;
 395
 396             }
 397
 398             /**************************
 399              * CALCULATE INTERACTIONS *
 400              **************************/
 401
 402             if (rsq10<rcutoff2)
 403             {
 404
 405             /* REACTION-FIELD ELECTROSTATICS */
 406             velec            = qq10*(rinv10+krf*rsq10-crf);
 407             felec            = qq10*(rinv10*rinvsq10-krf2);
 408
 409             /* Update potential sums from outer loop */
 410             velecsum        += velec;
 411
 412             fscal            = felec;
 413
 414             /* Calculate temporary vectorial force */
 415             tx               = fscal*dx10;
 416             ty               = fscal*dy10;
 417             tz               = fscal*dz10;
 418
 419             /* Update vectorial force */
 420             fix1            += tx;
 421             fiy1            += ty;
 422             fiz1            += tz;
 423             f[j_coord_offset+DIM*0+XX] -= tx;
 424             f[j_coord_offset+DIM*0+YY] -= ty;
 425             f[j_coord_offset+DIM*0+ZZ] -= tz;
 426
 427             }
 428
 429             /**************************
 430              * CALCULATE INTERACTIONS *
 431              **************************/
 432
 433             if (rsq11<rcutoff2)
 434             {
 435
 436             /* REACTION-FIELD ELECTROSTATICS */
 437             velec            = qq11*(rinv11+krf*rsq11-crf);
 438             felec            = qq11*(rinv11*rinvsq11-krf2);
 439
 440             /* Update potential sums from outer loop */
 441             velecsum        += velec;
 442
 443             fscal            = felec;
 444
 445             /* Calculate temporary vectorial force */
 446             tx               = fscal*dx11;
 447             ty               = fscal*dy11;
 448             tz               = fscal*dz11;
 449
 450             /* Update vectorial force */
 451             fix1            += tx;
 452             fiy1            += ty;
 453             fiz1            += tz;
 454             f[j_coord_offset+DIM*1+XX] -= tx;
 455             f[j_coord_offset+DIM*1+YY] -= ty;
 456             f[j_coord_offset+DIM*1+ZZ] -= tz;
 457
 458             }
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             if (rsq12<rcutoff2)
 465             {
 466
 467             /* REACTION-FIELD ELECTROSTATICS */
 468             velec            = qq12*(rinv12+krf*rsq12-crf);
 469             felec            = qq12*(rinv12*rinvsq12-krf2);
 470
 471             /* Update potential sums from outer loop */
 472             velecsum        += velec;
 473
 474             fscal            = felec;
 475
 476             /* Calculate temporary vectorial force */
 477             tx               = fscal*dx12;
 478             ty               = fscal*dy12;
 479             tz               = fscal*dz12;
 480
 481             /* Update vectorial force */
 482             fix1            += tx;
 483             fiy1            += ty;
 484             fiz1            += tz;
 485             f[j_coord_offset+DIM*2+XX] -= tx;
 486             f[j_coord_offset+DIM*2+YY] -= ty;
 487             f[j_coord_offset+DIM*2+ZZ] -= tz;
 488
 489             }
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             if (rsq20<rcutoff2)
 496             {
 497
 498             /* REACTION-FIELD ELECTROSTATICS */
 499             velec            = qq20*(rinv20+krf*rsq20-crf);
 500             felec            = qq20*(rinv20*rinvsq20-krf2);
 501
 502             /* Update potential sums from outer loop */
 503             velecsum        += velec;
 504
 505             fscal            = felec;
 506
 507             /* Calculate temporary vectorial force */
 508             tx               = fscal*dx20;
 509             ty               = fscal*dy20;
 510             tz               = fscal*dz20;
 511
 512             /* Update vectorial force */
 513             fix2            += tx;
 514             fiy2            += ty;
 515             fiz2            += tz;
 516             f[j_coord_offset+DIM*0+XX] -= tx;
 517             f[j_coord_offset+DIM*0+YY] -= ty;
 518             f[j_coord_offset+DIM*0+ZZ] -= tz;
 519
 520             }
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             if (rsq21<rcutoff2)
 527             {
 528
 529             /* REACTION-FIELD ELECTROSTATICS */
 530             velec            = qq21*(rinv21+krf*rsq21-crf);
 531             felec            = qq21*(rinv21*rinvsq21-krf2);
 532
 533             /* Update potential sums from outer loop */
 534             velecsum        += velec;
 535
 536             fscal            = felec;
 537
 538             /* Calculate temporary vectorial force */
 539             tx               = fscal*dx21;
 540             ty               = fscal*dy21;
 541             tz               = fscal*dz21;
 542
 543             /* Update vectorial force */
 544             fix2            += tx;
 545             fiy2            += ty;
 546             fiz2            += tz;
 547             f[j_coord_offset+DIM*1+XX] -= tx;
 548             f[j_coord_offset+DIM*1+YY] -= ty;
 549             f[j_coord_offset+DIM*1+ZZ] -= tz;
 550
 551             }
 552
 553             /**************************
 554              * CALCULATE INTERACTIONS *
 555              **************************/
 556
 557             if (rsq22<rcutoff2)
 558             {
 559
 560             /* REACTION-FIELD ELECTROSTATICS */
 561             velec            = qq22*(rinv22+krf*rsq22-crf);
 562             felec            = qq22*(rinv22*rinvsq22-krf2);
 563
 564             /* Update potential sums from outer loop */
 565             velecsum        += velec;
 566
 567             fscal            = felec;
 568
 569             /* Calculate temporary vectorial force */
 570             tx               = fscal*dx22;
 571             ty               = fscal*dy22;
 572             tz               = fscal*dz22;
 573
 574             /* Update vectorial force */
 575             fix2            += tx;
 576             fiy2            += ty;
 577             fiz2            += tz;
 578             f[j_coord_offset+DIM*2+XX] -= tx;
 579             f[j_coord_offset+DIM*2+YY] -= ty;
 580             f[j_coord_offset+DIM*2+ZZ] -= tz;
 581
 582             }
 583
 584             /* Inner loop uses 336 flops */
 585         }
 586         /* End of innermost loop */
 587
 588         tx = ty = tz = 0;
 589         f[i_coord_offset+DIM*0+XX] += fix0;
 590         f[i_coord_offset+DIM*0+YY] += fiy0;
 591         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 592         tx                         += fix0;
 593         ty                         += fiy0;
 594         tz                         += fiz0;
 595         f[i_coord_offset+DIM*1+XX] += fix1;
 596         f[i_coord_offset+DIM*1+YY] += fiy1;
 597         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 598         tx                         += fix1;
 599         ty                         += fiy1;
 600         tz                         += fiz1;
 601         f[i_coord_offset+DIM*2+XX] += fix2;
 602         f[i_coord_offset+DIM*2+YY] += fiy2;
 603         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 604         tx                         += fix2;
 605         ty                         += fiy2;
 606         tz                         += fiz2;
 607         fshift[i_shift_offset+XX]  += tx;
 608         fshift[i_shift_offset+YY]  += ty;
 609         fshift[i_shift_offset+ZZ]  += tz;
 610
 611         ggid                        = gid[iidx];
 612         /* Update potential energies */
 613         kernel_data->energygrp_elec[ggid] += velecsum;
 614         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 615
 616         /* Increment number of inner iterations */
 617         inneriter                  += j_index_end - j_index_start;
 618
 619         /* Outer loop uses 32 flops */
 620     }
 621
 622     /* Increment number of outer iterations */
 623     outeriter        += nri;
 624
 625     /* Update outer/inner flops */
 626
 627     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*336);
 628 }
 629 /*
 630  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSw_GeomW3W3_F_c
 631  * Electrostatics interaction: ReactionField
 632  * VdW interaction:            Buckingham
 633  * Geometry:                   Water3-Water3
 634  * Calculate force/pot:        Force
 635  */
 636 void
 637 nb_kernel_ElecRFCut_VdwBhamSw_GeomW3W3_F_c
 638                     (t_nblist                    * gmx_restrict       nlist,
 639                      rvec                        * gmx_restrict          xx,
 640                      rvec                        * gmx_restrict          ff,
 641                      t_forcerec                  * gmx_restrict          fr,
 642                      t_mdatoms                   * gmx_restrict     mdatoms,
 643                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 644                      t_nrnb                      * gmx_restrict        nrnb)
 645 {
 646     int              i_shift_offset,i_coord_offset,j_coord_offset;
 647     int              j_index_start,j_index_end;
 648     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 649     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 650     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 651     real             *shiftvec,*fshift,*x,*f;
 652     int              vdwioffset0;
 653     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 654     int              vdwioffset1;
 655     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 656     int              vdwioffset2;
 657     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 658     int              vdwjidx0;
 659     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 660     int              vdwjidx1;
 661     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 662     int              vdwjidx2;
 663     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 664     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 665     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 666     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 667     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 668     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 669     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 670     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 671     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 672     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 673     real             velec,felec,velecsum,facel,crf,krf,krf2;
 674     real             *charge;
 675     int              nvdwtype;
 676     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 677     int              *vdwtype;
 678     real             *vdwparam;
 679     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 680
 681     x                = xx[0];
 682     f                = ff[0];
 683
 684     nri              = nlist->nri;
 685     iinr             = nlist->iinr;
 686     jindex           = nlist->jindex;
 687     jjnr             = nlist->jjnr;
 688     shiftidx         = nlist->shift;
 689     gid              = nlist->gid;
 690     shiftvec         = fr->shift_vec[0];
 691     fshift           = fr->fshift[0];
 692     facel            = fr->epsfac;
 693     charge           = mdatoms->chargeA;
 694     krf              = fr->ic->k_rf;
 695     krf2             = krf*2.0;
 696     crf              = fr->ic->c_rf;
 697     nvdwtype         = fr->ntype;
 698     vdwparam         = fr->nbfp;
 699     vdwtype          = mdatoms->typeA;
 700
 701     /* Setup water-specific parameters */
 702     inr              = nlist->iinr[0];
 703     iq0              = facel*charge[inr+0];
 704     iq1              = facel*charge[inr+1];
 705     iq2              = facel*charge[inr+2];
 706     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 707
 708     jq0              = charge[inr+0];
 709     jq1              = charge[inr+1];
 710     jq2              = charge[inr+2];
 711     vdwjidx0         = 3*vdwtype[inr+0];
 712     qq00             = iq0*jq0;
 713     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 714     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 715     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 716     qq01             = iq0*jq1;
 717     qq02             = iq0*jq2;
 718     qq10             = iq1*jq0;
 719     qq11             = iq1*jq1;
 720     qq12             = iq1*jq2;
 721     qq20             = iq2*jq0;
 722     qq21             = iq2*jq1;
 723     qq22             = iq2*jq2;
 724
 725     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 726     rcutoff          = fr->rcoulomb;
 727     rcutoff2         = rcutoff*rcutoff;
 728
 729     rswitch          = fr->rvdw_switch;
 730     /* Setup switch parameters */
 731     d                = rcutoff-rswitch;
 732     swV3             = -10.0/(d*d*d);
 733     swV4             =  15.0/(d*d*d*d);
 734     swV5             =  -6.0/(d*d*d*d*d);
 735     swF2             = -30.0/(d*d*d);
 736     swF3             =  60.0/(d*d*d*d);
 737     swF4             = -30.0/(d*d*d*d*d);
 738
 739     outeriter        = 0;
 740     inneriter        = 0;
 741
 742     /* Start outer loop over neighborlists */
 743     for(iidx=0; iidx<nri; iidx++)
 744     {
 745         /* Load shift vector for this list */
 746         i_shift_offset   = DIM*shiftidx[iidx];
 747         shX              = shiftvec[i_shift_offset+XX];
 748         shY              = shiftvec[i_shift_offset+YY];
 749         shZ              = shiftvec[i_shift_offset+ZZ];
 750
 751         /* Load limits for loop over neighbors */
 752         j_index_start    = jindex[iidx];
 753         j_index_end      = jindex[iidx+1];
 754
 755         /* Get outer coordinate index */
 756         inr              = iinr[iidx];
 757         i_coord_offset   = DIM*inr;
 758
 759         /* Load i particle coords and add shift vector */
 760         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 761         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 762         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 763         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 764         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 765         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 766         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 767         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 768         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 769
 770         fix0             = 0.0;
 771         fiy0             = 0.0;
 772         fiz0             = 0.0;
 773         fix1             = 0.0;
 774         fiy1             = 0.0;
 775         fiz1             = 0.0;
 776         fix2             = 0.0;
 777         fiy2             = 0.0;
 778         fiz2             = 0.0;
 779
 780         /* Start inner kernel loop */
 781         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 782         {
 783             /* Get j neighbor index, and coordinate index */
 784             jnr              = jjnr[jidx];
 785             j_coord_offset   = DIM*jnr;
 786
 787             /* load j atom coordinates */
 788             jx0              = x[j_coord_offset+DIM*0+XX];
 789             jy0              = x[j_coord_offset+DIM*0+YY];
 790             jz0              = x[j_coord_offset+DIM*0+ZZ];
 791             jx1              = x[j_coord_offset+DIM*1+XX];
 792             jy1              = x[j_coord_offset+DIM*1+YY];
 793             jz1              = x[j_coord_offset+DIM*1+ZZ];
 794             jx2              = x[j_coord_offset+DIM*2+XX];
 795             jy2              = x[j_coord_offset+DIM*2+YY];
 796             jz2              = x[j_coord_offset+DIM*2+ZZ];
 797
 798             /* Calculate displacement vector */
 799             dx00             = ix0 - jx0;
 800             dy00             = iy0 - jy0;
 801             dz00             = iz0 - jz0;
 802             dx01             = ix0 - jx1;
 803             dy01             = iy0 - jy1;
 804             dz01             = iz0 - jz1;
 805             dx02             = ix0 - jx2;
 806             dy02             = iy0 - jy2;
 807             dz02             = iz0 - jz2;
 808             dx10             = ix1 - jx0;
 809             dy10             = iy1 - jy0;
 810             dz10             = iz1 - jz0;
 811             dx11             = ix1 - jx1;
 812             dy11             = iy1 - jy1;
 813             dz11             = iz1 - jz1;
 814             dx12             = ix1 - jx2;
 815             dy12             = iy1 - jy2;
 816             dz12             = iz1 - jz2;
 817             dx20             = ix2 - jx0;
 818             dy20             = iy2 - jy0;
 819             dz20             = iz2 - jz0;
 820             dx21             = ix2 - jx1;
 821             dy21             = iy2 - jy1;
 822             dz21             = iz2 - jz1;
 823             dx22             = ix2 - jx2;
 824             dy22             = iy2 - jy2;
 825             dz22             = iz2 - jz2;
 826
 827             /* Calculate squared distance and things based on it */
 828             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 829             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 830             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 831             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 832             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 833             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 834             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 835             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 836             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 837
 838             rinv00           = gmx_invsqrt(rsq00);
 839             rinv01           = gmx_invsqrt(rsq01);
 840             rinv02           = gmx_invsqrt(rsq02);
 841             rinv10           = gmx_invsqrt(rsq10);
 842             rinv11           = gmx_invsqrt(rsq11);
 843             rinv12           = gmx_invsqrt(rsq12);
 844             rinv20           = gmx_invsqrt(rsq20);
 845             rinv21           = gmx_invsqrt(rsq21);
 846             rinv22           = gmx_invsqrt(rsq22);
 847
 848             rinvsq00         = rinv00*rinv00;
 849             rinvsq01         = rinv01*rinv01;
 850             rinvsq02         = rinv02*rinv02;
 851             rinvsq10         = rinv10*rinv10;
 852             rinvsq11         = rinv11*rinv11;
 853             rinvsq12         = rinv12*rinv12;
 854             rinvsq20         = rinv20*rinv20;
 855             rinvsq21         = rinv21*rinv21;
 856             rinvsq22         = rinv22*rinv22;
 857
 858             /**************************
 859              * CALCULATE INTERACTIONS *
 860              **************************/
 861
 862             if (rsq00<rcutoff2)
 863             {
 864
 865             r00              = rsq00*rinv00;
 866
 867             /* REACTION-FIELD ELECTROSTATICS */
 868             felec            = qq00*(rinv00*rinvsq00-krf2);
 869
 870             /* BUCKINGHAM DISPERSION/REPULSION */
 871             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 872             vvdw6            = c6_00*rinvsix;
 873             br               = cexp2_00*r00;
 874             vvdwexp          = cexp1_00*exp(-br);
 875             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 876             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 877
 878             d                = r00-rswitch;
 879             d                = (d>0.0) ? d : 0.0;
 880             d2               = d*d;
 881             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 882
 883             dsw              = d2*(swF2+d*(swF3+d*swF4));
 884
 885             /* Evaluate switch function */
 886             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 887             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 888
 889             fscal            = felec+fvdw;
 890
 891             /* Calculate temporary vectorial force */
 892             tx               = fscal*dx00;
 893             ty               = fscal*dy00;
 894             tz               = fscal*dz00;
 895
 896             /* Update vectorial force */
 897             fix0            += tx;
 898             fiy0            += ty;
 899             fiz0            += tz;
 900             f[j_coord_offset+DIM*0+XX] -= tx;
 901             f[j_coord_offset+DIM*0+YY] -= ty;
 902             f[j_coord_offset+DIM*0+ZZ] -= tz;
 903
 904             }
 905
 906             /**************************
 907              * CALCULATE INTERACTIONS *
 908              **************************/
 909
 910             if (rsq01<rcutoff2)
 911             {
 912
 913             /* REACTION-FIELD ELECTROSTATICS */
 914             felec            = qq01*(rinv01*rinvsq01-krf2);
 915
 916             fscal            = felec;
 917
 918             /* Calculate temporary vectorial force */
 919             tx               = fscal*dx01;
 920             ty               = fscal*dy01;
 921             tz               = fscal*dz01;
 922
 923             /* Update vectorial force */
 924             fix0            += tx;
 925             fiy0            += ty;
 926             fiz0            += tz;
 927             f[j_coord_offset+DIM*1+XX] -= tx;
 928             f[j_coord_offset+DIM*1+YY] -= ty;
 929             f[j_coord_offset+DIM*1+ZZ] -= tz;
 930
 931             }
 932
 933             /**************************
 934              * CALCULATE INTERACTIONS *
 935              **************************/
 936
 937             if (rsq02<rcutoff2)
 938             {
 939
 940             /* REACTION-FIELD ELECTROSTATICS */
 941             felec            = qq02*(rinv02*rinvsq02-krf2);
 942
 943             fscal            = felec;
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = fscal*dx02;
 947             ty               = fscal*dy02;
 948             tz               = fscal*dz02;
 949
 950             /* Update vectorial force */
 951             fix0            += tx;
 952             fiy0            += ty;
 953             fiz0            += tz;
 954             f[j_coord_offset+DIM*2+XX] -= tx;
 955             f[j_coord_offset+DIM*2+YY] -= ty;
 956             f[j_coord_offset+DIM*2+ZZ] -= tz;
 957
 958             }
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             if (rsq10<rcutoff2)
 965             {
 966
 967             /* REACTION-FIELD ELECTROSTATICS */
 968             felec            = qq10*(rinv10*rinvsq10-krf2);
 969
 970             fscal            = felec;
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = fscal*dx10;
 974             ty               = fscal*dy10;
 975             tz               = fscal*dz10;
 976
 977             /* Update vectorial force */
 978             fix1            += tx;
 979             fiy1            += ty;
 980             fiz1            += tz;
 981             f[j_coord_offset+DIM*0+XX] -= tx;
 982             f[j_coord_offset+DIM*0+YY] -= ty;
 983             f[j_coord_offset+DIM*0+ZZ] -= tz;
 984
 985             }
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             if (rsq11<rcutoff2)
 992             {
 993
 994             /* REACTION-FIELD ELECTROSTATICS */
 995             felec            = qq11*(rinv11*rinvsq11-krf2);
 996
 997             fscal            = felec;
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = fscal*dx11;
1001             ty               = fscal*dy11;
1002             tz               = fscal*dz11;
1003
1004             /* Update vectorial force */
1005             fix1            += tx;
1006             fiy1            += ty;
1007             fiz1            += tz;
1008             f[j_coord_offset+DIM*1+XX] -= tx;
1009             f[j_coord_offset+DIM*1+YY] -= ty;
1010             f[j_coord_offset+DIM*1+ZZ] -= tz;
1011
1012             }
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             if (rsq12<rcutoff2)
1019             {
1020
1021             /* REACTION-FIELD ELECTROSTATICS */
1022             felec            = qq12*(rinv12*rinvsq12-krf2);
1023
1024             fscal            = felec;
1025
1026             /* Calculate temporary vectorial force */
1027             tx               = fscal*dx12;
1028             ty               = fscal*dy12;
1029             tz               = fscal*dz12;
1030
1031             /* Update vectorial force */
1032             fix1            += tx;
1033             fiy1            += ty;
1034             fiz1            += tz;
1035             f[j_coord_offset+DIM*2+XX] -= tx;
1036             f[j_coord_offset+DIM*2+YY] -= ty;
1037             f[j_coord_offset+DIM*2+ZZ] -= tz;
1038
1039             }
1040
1041             /**************************
1042              * CALCULATE INTERACTIONS *
1043              **************************/
1044
1045             if (rsq20<rcutoff2)
1046             {
1047
1048             /* REACTION-FIELD ELECTROSTATICS */
1049             felec            = qq20*(rinv20*rinvsq20-krf2);
1050
1051             fscal            = felec;
1052
1053             /* Calculate temporary vectorial force */
1054             tx               = fscal*dx20;
1055             ty               = fscal*dy20;
1056             tz               = fscal*dz20;
1057
1058             /* Update vectorial force */
1059             fix2            += tx;
1060             fiy2            += ty;
1061             fiz2            += tz;
1062             f[j_coord_offset+DIM*0+XX] -= tx;
1063             f[j_coord_offset+DIM*0+YY] -= ty;
1064             f[j_coord_offset+DIM*0+ZZ] -= tz;
1065
1066             }
1067
1068             /**************************
1069              * CALCULATE INTERACTIONS *
1070              **************************/
1071
1072             if (rsq21<rcutoff2)
1073             {
1074
1075             /* REACTION-FIELD ELECTROSTATICS */
1076             felec            = qq21*(rinv21*rinvsq21-krf2);
1077
1078             fscal            = felec;
1079
1080             /* Calculate temporary vectorial force */
1081             tx               = fscal*dx21;
1082             ty               = fscal*dy21;
1083             tz               = fscal*dz21;
1084
1085             /* Update vectorial force */
1086             fix2            += tx;
1087             fiy2            += ty;
1088             fiz2            += tz;
1089             f[j_coord_offset+DIM*1+XX] -= tx;
1090             f[j_coord_offset+DIM*1+YY] -= ty;
1091             f[j_coord_offset+DIM*1+ZZ] -= tz;
1092
1093             }
1094
1095             /**************************
1096              * CALCULATE INTERACTIONS *
1097              **************************/
1098
1099             if (rsq22<rcutoff2)
1100             {
1101
1102             /* REACTION-FIELD ELECTROSTATICS */
1103             felec            = qq22*(rinv22*rinvsq22-krf2);
1104
1105             fscal            = felec;
1106
1107             /* Calculate temporary vectorial force */
1108             tx               = fscal*dx22;
1109             ty               = fscal*dy22;
1110             tz               = fscal*dz22;
1111
1112             /* Update vectorial force */
1113             fix2            += tx;
1114             fiy2            += ty;
1115             fiz2            += tz;
1116             f[j_coord_offset+DIM*2+XX] -= tx;
1117             f[j_coord_offset+DIM*2+YY] -= ty;
1118             f[j_coord_offset+DIM*2+ZZ] -= tz;
1119
1120             }
1121
1122             /* Inner loop uses 289 flops */
1123         }
1124         /* End of innermost loop */
1125
1126         tx = ty = tz = 0;
1127         f[i_coord_offset+DIM*0+XX] += fix0;
1128         f[i_coord_offset+DIM*0+YY] += fiy0;
1129         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1130         tx                         += fix0;
1131         ty                         += fiy0;
1132         tz                         += fiz0;
1133         f[i_coord_offset+DIM*1+XX] += fix1;
1134         f[i_coord_offset+DIM*1+YY] += fiy1;
1135         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1136         tx                         += fix1;
1137         ty                         += fiy1;
1138         tz                         += fiz1;
1139         f[i_coord_offset+DIM*2+XX] += fix2;
1140         f[i_coord_offset+DIM*2+YY] += fiy2;
1141         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1142         tx                         += fix2;
1143         ty                         += fiy2;
1144         tz                         += fiz2;
1145         fshift[i_shift_offset+XX]  += tx;
1146         fshift[i_shift_offset+YY]  += ty;
1147         fshift[i_shift_offset+ZZ]  += tz;
1148
1149         /* Increment number of inner iterations */
1150         inneriter                  += j_index_end - j_index_start;
1151
1152         /* Outer loop uses 30 flops */
1153     }
1154
1155     /* Increment number of outer iterations */
1156     outeriter        += nri;
1157
1158     /* Update outer/inner flops */
1159
1160     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*289);
1161 }