src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwBham_GeomW3W3_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "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_ElecRF_VdwBham_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_ElecRF_VdwBham_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
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = fr->epsfac;
 112     charge           = mdatoms->chargeA;
 113     krf              = fr->ic->k_rf;
 114     krf2             = krf*2.0;
 115     crf              = fr->ic->c_rf;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     /* Setup water-specific parameters */
 121     inr              = nlist->iinr[0];
 122     iq0              = facel*charge[inr+0];
 123     iq1              = facel*charge[inr+1];
 124     iq2              = facel*charge[inr+2];
 125     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 126
 127     jq0              = charge[inr+0];
 128     jq1              = charge[inr+1];
 129     jq2              = charge[inr+2];
 130     vdwjidx0         = 3*vdwtype[inr+0];
 131     qq00             = iq0*jq0;
 132     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 133     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 134     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 135     qq01             = iq0*jq1;
 136     qq02             = iq0*jq2;
 137     qq10             = iq1*jq0;
 138     qq11             = iq1*jq1;
 139     qq12             = iq1*jq2;
 140     qq20             = iq2*jq0;
 141     qq21             = iq2*jq1;
 142     qq22             = iq2*jq2;
 143
 144     outeriter        = 0;
 145     inneriter        = 0;
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152         shX              = shiftvec[i_shift_offset+XX];
 153         shY              = shiftvec[i_shift_offset+YY];
 154         shZ              = shiftvec[i_shift_offset+ZZ];
 155
 156         /* Load limits for loop over neighbors */
 157         j_index_start    = jindex[iidx];
 158         j_index_end      = jindex[iidx+1];
 159
 160         /* Get outer coordinate index */
 161         inr              = iinr[iidx];
 162         i_coord_offset   = DIM*inr;
 163
 164         /* Load i particle coords and add shift vector */
 165         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 166         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 167         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 168         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 169         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 170         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 171         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 172         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 173         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 174
 175         fix0             = 0.0;
 176         fiy0             = 0.0;
 177         fiz0             = 0.0;
 178         fix1             = 0.0;
 179         fiy1             = 0.0;
 180         fiz1             = 0.0;
 181         fix2             = 0.0;
 182         fiy2             = 0.0;
 183         fiz2             = 0.0;
 184
 185         /* Reset potential sums */
 186         velecsum         = 0.0;
 187         vvdwsum          = 0.0;
 188
 189         /* Start inner kernel loop */
 190         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 191         {
 192             /* Get j neighbor index, and coordinate index */
 193             jnr              = jjnr[jidx];
 194             j_coord_offset   = DIM*jnr;
 195
 196             /* load j atom coordinates */
 197             jx0              = x[j_coord_offset+DIM*0+XX];
 198             jy0              = x[j_coord_offset+DIM*0+YY];
 199             jz0              = x[j_coord_offset+DIM*0+ZZ];
 200             jx1              = x[j_coord_offset+DIM*1+XX];
 201             jy1              = x[j_coord_offset+DIM*1+YY];
 202             jz1              = x[j_coord_offset+DIM*1+ZZ];
 203             jx2              = x[j_coord_offset+DIM*2+XX];
 204             jy2              = x[j_coord_offset+DIM*2+YY];
 205             jz2              = x[j_coord_offset+DIM*2+ZZ];
 206
 207             /* Calculate displacement vector */
 208             dx00             = ix0 - jx0;
 209             dy00             = iy0 - jy0;
 210             dz00             = iz0 - jz0;
 211             dx01             = ix0 - jx1;
 212             dy01             = iy0 - jy1;
 213             dz01             = iz0 - jz1;
 214             dx02             = ix0 - jx2;
 215             dy02             = iy0 - jy2;
 216             dz02             = iz0 - jz2;
 217             dx10             = ix1 - jx0;
 218             dy10             = iy1 - jy0;
 219             dz10             = iz1 - jz0;
 220             dx11             = ix1 - jx1;
 221             dy11             = iy1 - jy1;
 222             dz11             = iz1 - jz1;
 223             dx12             = ix1 - jx2;
 224             dy12             = iy1 - jy2;
 225             dz12             = iz1 - jz2;
 226             dx20             = ix2 - jx0;
 227             dy20             = iy2 - jy0;
 228             dz20             = iz2 - jz0;
 229             dx21             = ix2 - jx1;
 230             dy21             = iy2 - jy1;
 231             dz21             = iz2 - jz1;
 232             dx22             = ix2 - jx2;
 233             dy22             = iy2 - jy2;
 234             dz22             = iz2 - jz2;
 235
 236             /* Calculate squared distance and things based on it */
 237             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 238             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 239             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 240             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 241             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 242             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 243             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 244             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 245             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 246
 247             rinv00           = gmx_invsqrt(rsq00);
 248             rinv01           = gmx_invsqrt(rsq01);
 249             rinv02           = gmx_invsqrt(rsq02);
 250             rinv10           = gmx_invsqrt(rsq10);
 251             rinv11           = gmx_invsqrt(rsq11);
 252             rinv12           = gmx_invsqrt(rsq12);
 253             rinv20           = gmx_invsqrt(rsq20);
 254             rinv21           = gmx_invsqrt(rsq21);
 255             rinv22           = gmx_invsqrt(rsq22);
 256
 257             rinvsq00         = rinv00*rinv00;
 258             rinvsq01         = rinv01*rinv01;
 259             rinvsq02         = rinv02*rinv02;
 260             rinvsq10         = rinv10*rinv10;
 261             rinvsq11         = rinv11*rinv11;
 262             rinvsq12         = rinv12*rinv12;
 263             rinvsq20         = rinv20*rinv20;
 264             rinvsq21         = rinv21*rinv21;
 265             rinvsq22         = rinv22*rinv22;
 266
 267             /**************************
 268              * CALCULATE INTERACTIONS *
 269              **************************/
 270
 271             r00              = rsq00*rinv00;
 272
 273             /* REACTION-FIELD ELECTROSTATICS */
 274             velec            = qq00*(rinv00+krf*rsq00-crf);
 275             felec            = qq00*(rinv00*rinvsq00-krf2);
 276
 277             /* BUCKINGHAM DISPERSION/REPULSION */
 278             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 279             vvdw6            = c6_00*rinvsix;
 280             br               = cexp2_00*r00;
 281             vvdwexp          = cexp1_00*exp(-br);
 282             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 283             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 284
 285             /* Update potential sums from outer loop */
 286             velecsum        += velec;
 287             vvdwsum         += vvdw;
 288
 289             fscal            = felec+fvdw;
 290
 291             /* Calculate temporary vectorial force */
 292             tx               = fscal*dx00;
 293             ty               = fscal*dy00;
 294             tz               = fscal*dz00;
 295
 296             /* Update vectorial force */
 297             fix0            += tx;
 298             fiy0            += ty;
 299             fiz0            += tz;
 300             f[j_coord_offset+DIM*0+XX] -= tx;
 301             f[j_coord_offset+DIM*0+YY] -= ty;
 302             f[j_coord_offset+DIM*0+ZZ] -= tz;
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             /* REACTION-FIELD ELECTROSTATICS */
 309             velec            = qq01*(rinv01+krf*rsq01-crf);
 310             felec            = qq01*(rinv01*rinvsq01-krf2);
 311
 312             /* Update potential sums from outer loop */
 313             velecsum        += velec;
 314
 315             fscal            = felec;
 316
 317             /* Calculate temporary vectorial force */
 318             tx               = fscal*dx01;
 319             ty               = fscal*dy01;
 320             tz               = fscal*dz01;
 321
 322             /* Update vectorial force */
 323             fix0            += tx;
 324             fiy0            += ty;
 325             fiz0            += tz;
 326             f[j_coord_offset+DIM*1+XX] -= tx;
 327             f[j_coord_offset+DIM*1+YY] -= ty;
 328             f[j_coord_offset+DIM*1+ZZ] -= tz;
 329
 330             /**************************
 331              * CALCULATE INTERACTIONS *
 332              **************************/
 333
 334             /* REACTION-FIELD ELECTROSTATICS */
 335             velec            = qq02*(rinv02+krf*rsq02-crf);
 336             felec            = qq02*(rinv02*rinvsq02-krf2);
 337
 338             /* Update potential sums from outer loop */
 339             velecsum        += velec;
 340
 341             fscal            = felec;
 342
 343             /* Calculate temporary vectorial force */
 344             tx               = fscal*dx02;
 345             ty               = fscal*dy02;
 346             tz               = fscal*dz02;
 347
 348             /* Update vectorial force */
 349             fix0            += tx;
 350             fiy0            += ty;
 351             fiz0            += tz;
 352             f[j_coord_offset+DIM*2+XX] -= tx;
 353             f[j_coord_offset+DIM*2+YY] -= ty;
 354             f[j_coord_offset+DIM*2+ZZ] -= tz;
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             /* REACTION-FIELD ELECTROSTATICS */
 361             velec            = qq10*(rinv10+krf*rsq10-crf);
 362             felec            = qq10*(rinv10*rinvsq10-krf2);
 363
 364             /* Update potential sums from outer loop */
 365             velecsum        += velec;
 366
 367             fscal            = felec;
 368
 369             /* Calculate temporary vectorial force */
 370             tx               = fscal*dx10;
 371             ty               = fscal*dy10;
 372             tz               = fscal*dz10;
 373
 374             /* Update vectorial force */
 375             fix1            += tx;
 376             fiy1            += ty;
 377             fiz1            += tz;
 378             f[j_coord_offset+DIM*0+XX] -= tx;
 379             f[j_coord_offset+DIM*0+YY] -= ty;
 380             f[j_coord_offset+DIM*0+ZZ] -= tz;
 381
 382             /**************************
 383              * CALCULATE INTERACTIONS *
 384              **************************/
 385
 386             /* REACTION-FIELD ELECTROSTATICS */
 387             velec            = qq11*(rinv11+krf*rsq11-crf);
 388             felec            = qq11*(rinv11*rinvsq11-krf2);
 389
 390             /* Update potential sums from outer loop */
 391             velecsum        += velec;
 392
 393             fscal            = felec;
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = fscal*dx11;
 397             ty               = fscal*dy11;
 398             tz               = fscal*dz11;
 399
 400             /* Update vectorial force */
 401             fix1            += tx;
 402             fiy1            += ty;
 403             fiz1            += tz;
 404             f[j_coord_offset+DIM*1+XX] -= tx;
 405             f[j_coord_offset+DIM*1+YY] -= ty;
 406             f[j_coord_offset+DIM*1+ZZ] -= tz;
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             /* REACTION-FIELD ELECTROSTATICS */
 413             velec            = qq12*(rinv12+krf*rsq12-crf);
 414             felec            = qq12*(rinv12*rinvsq12-krf2);
 415
 416             /* Update potential sums from outer loop */
 417             velecsum        += velec;
 418
 419             fscal            = felec;
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = fscal*dx12;
 423             ty               = fscal*dy12;
 424             tz               = fscal*dz12;
 425
 426             /* Update vectorial force */
 427             fix1            += tx;
 428             fiy1            += ty;
 429             fiz1            += tz;
 430             f[j_coord_offset+DIM*2+XX] -= tx;
 431             f[j_coord_offset+DIM*2+YY] -= ty;
 432             f[j_coord_offset+DIM*2+ZZ] -= tz;
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             /* REACTION-FIELD ELECTROSTATICS */
 439             velec            = qq20*(rinv20+krf*rsq20-crf);
 440             felec            = qq20*(rinv20*rinvsq20-krf2);
 441
 442             /* Update potential sums from outer loop */
 443             velecsum        += velec;
 444
 445             fscal            = felec;
 446
 447             /* Calculate temporary vectorial force */
 448             tx               = fscal*dx20;
 449             ty               = fscal*dy20;
 450             tz               = fscal*dz20;
 451
 452             /* Update vectorial force */
 453             fix2            += tx;
 454             fiy2            += ty;
 455             fiz2            += tz;
 456             f[j_coord_offset+DIM*0+XX] -= tx;
 457             f[j_coord_offset+DIM*0+YY] -= ty;
 458             f[j_coord_offset+DIM*0+ZZ] -= tz;
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             /* REACTION-FIELD ELECTROSTATICS */
 465             velec            = qq21*(rinv21+krf*rsq21-crf);
 466             felec            = qq21*(rinv21*rinvsq21-krf2);
 467
 468             /* Update potential sums from outer loop */
 469             velecsum        += velec;
 470
 471             fscal            = felec;
 472
 473             /* Calculate temporary vectorial force */
 474             tx               = fscal*dx21;
 475             ty               = fscal*dy21;
 476             tz               = fscal*dz21;
 477
 478             /* Update vectorial force */
 479             fix2            += tx;
 480             fiy2            += ty;
 481             fiz2            += tz;
 482             f[j_coord_offset+DIM*1+XX] -= tx;
 483             f[j_coord_offset+DIM*1+YY] -= ty;
 484             f[j_coord_offset+DIM*1+ZZ] -= tz;
 485
 486             /**************************
 487              * CALCULATE INTERACTIONS *
 488              **************************/
 489
 490             /* REACTION-FIELD ELECTROSTATICS */
 491             velec            = qq22*(rinv22+krf*rsq22-crf);
 492             felec            = qq22*(rinv22*rinvsq22-krf2);
 493
 494             /* Update potential sums from outer loop */
 495             velecsum        += velec;
 496
 497             fscal            = felec;
 498
 499             /* Calculate temporary vectorial force */
 500             tx               = fscal*dx22;
 501             ty               = fscal*dy22;
 502             tz               = fscal*dz22;
 503
 504             /* Update vectorial force */
 505             fix2            += tx;
 506             fiy2            += ty;
 507             fiz2            += tz;
 508             f[j_coord_offset+DIM*2+XX] -= tx;
 509             f[j_coord_offset+DIM*2+YY] -= ty;
 510             f[j_coord_offset+DIM*2+ZZ] -= tz;
 511
 512             /* Inner loop uses 318 flops */
 513         }
 514         /* End of innermost loop */
 515
 516         tx = ty = tz = 0;
 517         f[i_coord_offset+DIM*0+XX] += fix0;
 518         f[i_coord_offset+DIM*0+YY] += fiy0;
 519         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 520         tx                         += fix0;
 521         ty                         += fiy0;
 522         tz                         += fiz0;
 523         f[i_coord_offset+DIM*1+XX] += fix1;
 524         f[i_coord_offset+DIM*1+YY] += fiy1;
 525         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 526         tx                         += fix1;
 527         ty                         += fiy1;
 528         tz                         += fiz1;
 529         f[i_coord_offset+DIM*2+XX] += fix2;
 530         f[i_coord_offset+DIM*2+YY] += fiy2;
 531         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 532         tx                         += fix2;
 533         ty                         += fiy2;
 534         tz                         += fiz2;
 535         fshift[i_shift_offset+XX]  += tx;
 536         fshift[i_shift_offset+YY]  += ty;
 537         fshift[i_shift_offset+ZZ]  += tz;
 538
 539         ggid                        = gid[iidx];
 540         /* Update potential energies */
 541         kernel_data->energygrp_elec[ggid] += velecsum;
 542         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 543
 544         /* Increment number of inner iterations */
 545         inneriter                  += j_index_end - j_index_start;
 546
 547         /* Outer loop uses 32 flops */
 548     }
 549
 550     /* Increment number of outer iterations */
 551     outeriter        += nri;
 552
 553     /* Update outer/inner flops */
 554
 555     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*318);
 556 }
 557 /*
 558  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW3W3_F_c
 559  * Electrostatics interaction: ReactionField
 560  * VdW interaction:            Buckingham
 561  * Geometry:                   Water3-Water3
 562  * Calculate force/pot:        Force
 563  */
 564 void
 565 nb_kernel_ElecRF_VdwBham_GeomW3W3_F_c
 566                     (t_nblist                    * gmx_restrict       nlist,
 567                      rvec                        * gmx_restrict          xx,
 568                      rvec                        * gmx_restrict          ff,
 569                      t_forcerec                  * gmx_restrict          fr,
 570                      t_mdatoms                   * gmx_restrict     mdatoms,
 571                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 572                      t_nrnb                      * gmx_restrict        nrnb)
 573 {
 574     int              i_shift_offset,i_coord_offset,j_coord_offset;
 575     int              j_index_start,j_index_end;
 576     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 577     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 578     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 579     real             *shiftvec,*fshift,*x,*f;
 580     int              vdwioffset0;
 581     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 582     int              vdwioffset1;
 583     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 584     int              vdwioffset2;
 585     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 586     int              vdwjidx0;
 587     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 588     int              vdwjidx1;
 589     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 590     int              vdwjidx2;
 591     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 592     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 593     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 594     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 595     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 596     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 597     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 598     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 599     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 600     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 601     real             velec,felec,velecsum,facel,crf,krf,krf2;
 602     real             *charge;
 603     int              nvdwtype;
 604     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 605     int              *vdwtype;
 606     real             *vdwparam;
 607
 608     x                = xx[0];
 609     f                = ff[0];
 610
 611     nri              = nlist->nri;
 612     iinr             = nlist->iinr;
 613     jindex           = nlist->jindex;
 614     jjnr             = nlist->jjnr;
 615     shiftidx         = nlist->shift;
 616     gid              = nlist->gid;
 617     shiftvec         = fr->shift_vec[0];
 618     fshift           = fr->fshift[0];
 619     facel            = fr->epsfac;
 620     charge           = mdatoms->chargeA;
 621     krf              = fr->ic->k_rf;
 622     krf2             = krf*2.0;
 623     crf              = fr->ic->c_rf;
 624     nvdwtype         = fr->ntype;
 625     vdwparam         = fr->nbfp;
 626     vdwtype          = mdatoms->typeA;
 627
 628     /* Setup water-specific parameters */
 629     inr              = nlist->iinr[0];
 630     iq0              = facel*charge[inr+0];
 631     iq1              = facel*charge[inr+1];
 632     iq2              = facel*charge[inr+2];
 633     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 634
 635     jq0              = charge[inr+0];
 636     jq1              = charge[inr+1];
 637     jq2              = charge[inr+2];
 638     vdwjidx0         = 3*vdwtype[inr+0];
 639     qq00             = iq0*jq0;
 640     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 641     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 642     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 643     qq01             = iq0*jq1;
 644     qq02             = iq0*jq2;
 645     qq10             = iq1*jq0;
 646     qq11             = iq1*jq1;
 647     qq12             = iq1*jq2;
 648     qq20             = iq2*jq0;
 649     qq21             = iq2*jq1;
 650     qq22             = iq2*jq2;
 651
 652     outeriter        = 0;
 653     inneriter        = 0;
 654
 655     /* Start outer loop over neighborlists */
 656     for(iidx=0; iidx<nri; iidx++)
 657     {
 658         /* Load shift vector for this list */
 659         i_shift_offset   = DIM*shiftidx[iidx];
 660         shX              = shiftvec[i_shift_offset+XX];
 661         shY              = shiftvec[i_shift_offset+YY];
 662         shZ              = shiftvec[i_shift_offset+ZZ];
 663
 664         /* Load limits for loop over neighbors */
 665         j_index_start    = jindex[iidx];
 666         j_index_end      = jindex[iidx+1];
 667
 668         /* Get outer coordinate index */
 669         inr              = iinr[iidx];
 670         i_coord_offset   = DIM*inr;
 671
 672         /* Load i particle coords and add shift vector */
 673         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 674         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 675         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 676         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 677         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 678         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 679         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 680         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 681         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 682
 683         fix0             = 0.0;
 684         fiy0             = 0.0;
 685         fiz0             = 0.0;
 686         fix1             = 0.0;
 687         fiy1             = 0.0;
 688         fiz1             = 0.0;
 689         fix2             = 0.0;
 690         fiy2             = 0.0;
 691         fiz2             = 0.0;
 692
 693         /* Start inner kernel loop */
 694         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 695         {
 696             /* Get j neighbor index, and coordinate index */
 697             jnr              = jjnr[jidx];
 698             j_coord_offset   = DIM*jnr;
 699
 700             /* load j atom coordinates */
 701             jx0              = x[j_coord_offset+DIM*0+XX];
 702             jy0              = x[j_coord_offset+DIM*0+YY];
 703             jz0              = x[j_coord_offset+DIM*0+ZZ];
 704             jx1              = x[j_coord_offset+DIM*1+XX];
 705             jy1              = x[j_coord_offset+DIM*1+YY];
 706             jz1              = x[j_coord_offset+DIM*1+ZZ];
 707             jx2              = x[j_coord_offset+DIM*2+XX];
 708             jy2              = x[j_coord_offset+DIM*2+YY];
 709             jz2              = x[j_coord_offset+DIM*2+ZZ];
 710
 711             /* Calculate displacement vector */
 712             dx00             = ix0 - jx0;
 713             dy00             = iy0 - jy0;
 714             dz00             = iz0 - jz0;
 715             dx01             = ix0 - jx1;
 716             dy01             = iy0 - jy1;
 717             dz01             = iz0 - jz1;
 718             dx02             = ix0 - jx2;
 719             dy02             = iy0 - jy2;
 720             dz02             = iz0 - jz2;
 721             dx10             = ix1 - jx0;
 722             dy10             = iy1 - jy0;
 723             dz10             = iz1 - jz0;
 724             dx11             = ix1 - jx1;
 725             dy11             = iy1 - jy1;
 726             dz11             = iz1 - jz1;
 727             dx12             = ix1 - jx2;
 728             dy12             = iy1 - jy2;
 729             dz12             = iz1 - jz2;
 730             dx20             = ix2 - jx0;
 731             dy20             = iy2 - jy0;
 732             dz20             = iz2 - jz0;
 733             dx21             = ix2 - jx1;
 734             dy21             = iy2 - jy1;
 735             dz21             = iz2 - jz1;
 736             dx22             = ix2 - jx2;
 737             dy22             = iy2 - jy2;
 738             dz22             = iz2 - jz2;
 739
 740             /* Calculate squared distance and things based on it */
 741             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 742             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 743             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 744             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 745             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 746             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 747             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 748             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 749             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 750
 751             rinv00           = gmx_invsqrt(rsq00);
 752             rinv01           = gmx_invsqrt(rsq01);
 753             rinv02           = gmx_invsqrt(rsq02);
 754             rinv10           = gmx_invsqrt(rsq10);
 755             rinv11           = gmx_invsqrt(rsq11);
 756             rinv12           = gmx_invsqrt(rsq12);
 757             rinv20           = gmx_invsqrt(rsq20);
 758             rinv21           = gmx_invsqrt(rsq21);
 759             rinv22           = gmx_invsqrt(rsq22);
 760
 761             rinvsq00         = rinv00*rinv00;
 762             rinvsq01         = rinv01*rinv01;
 763             rinvsq02         = rinv02*rinv02;
 764             rinvsq10         = rinv10*rinv10;
 765             rinvsq11         = rinv11*rinv11;
 766             rinvsq12         = rinv12*rinv12;
 767             rinvsq20         = rinv20*rinv20;
 768             rinvsq21         = rinv21*rinv21;
 769             rinvsq22         = rinv22*rinv22;
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             r00              = rsq00*rinv00;
 776
 777             /* REACTION-FIELD ELECTROSTATICS */
 778             felec            = qq00*(rinv00*rinvsq00-krf2);
 779
 780             /* BUCKINGHAM DISPERSION/REPULSION */
 781             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 782             vvdw6            = c6_00*rinvsix;
 783             br               = cexp2_00*r00;
 784             vvdwexp          = cexp1_00*exp(-br);
 785             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 786
 787             fscal            = felec+fvdw;
 788
 789             /* Calculate temporary vectorial force */
 790             tx               = fscal*dx00;
 791             ty               = fscal*dy00;
 792             tz               = fscal*dz00;
 793
 794             /* Update vectorial force */
 795             fix0            += tx;
 796             fiy0            += ty;
 797             fiz0            += tz;
 798             f[j_coord_offset+DIM*0+XX] -= tx;
 799             f[j_coord_offset+DIM*0+YY] -= ty;
 800             f[j_coord_offset+DIM*0+ZZ] -= tz;
 801
 802             /**************************
 803              * CALCULATE INTERACTIONS *
 804              **************************/
 805
 806             /* REACTION-FIELD ELECTROSTATICS */
 807             felec            = qq01*(rinv01*rinvsq01-krf2);
 808
 809             fscal            = felec;
 810
 811             /* Calculate temporary vectorial force */
 812             tx               = fscal*dx01;
 813             ty               = fscal*dy01;
 814             tz               = fscal*dz01;
 815
 816             /* Update vectorial force */
 817             fix0            += tx;
 818             fiy0            += ty;
 819             fiz0            += tz;
 820             f[j_coord_offset+DIM*1+XX] -= tx;
 821             f[j_coord_offset+DIM*1+YY] -= ty;
 822             f[j_coord_offset+DIM*1+ZZ] -= tz;
 823
 824             /**************************
 825              * CALCULATE INTERACTIONS *
 826              **************************/
 827
 828             /* REACTION-FIELD ELECTROSTATICS */
 829             felec            = qq02*(rinv02*rinvsq02-krf2);
 830
 831             fscal            = felec;
 832
 833             /* Calculate temporary vectorial force */
 834             tx               = fscal*dx02;
 835             ty               = fscal*dy02;
 836             tz               = fscal*dz02;
 837
 838             /* Update vectorial force */
 839             fix0            += tx;
 840             fiy0            += ty;
 841             fiz0            += tz;
 842             f[j_coord_offset+DIM*2+XX] -= tx;
 843             f[j_coord_offset+DIM*2+YY] -= ty;
 844             f[j_coord_offset+DIM*2+ZZ] -= tz;
 845
 846             /**************************
 847              * CALCULATE INTERACTIONS *
 848              **************************/
 849
 850             /* REACTION-FIELD ELECTROSTATICS */
 851             felec            = qq10*(rinv10*rinvsq10-krf2);
 852
 853             fscal            = felec;
 854
 855             /* Calculate temporary vectorial force */
 856             tx               = fscal*dx10;
 857             ty               = fscal*dy10;
 858             tz               = fscal*dz10;
 859
 860             /* Update vectorial force */
 861             fix1            += tx;
 862             fiy1            += ty;
 863             fiz1            += tz;
 864             f[j_coord_offset+DIM*0+XX] -= tx;
 865             f[j_coord_offset+DIM*0+YY] -= ty;
 866             f[j_coord_offset+DIM*0+ZZ] -= tz;
 867
 868             /**************************
 869              * CALCULATE INTERACTIONS *
 870              **************************/
 871
 872             /* REACTION-FIELD ELECTROSTATICS */
 873             felec            = qq11*(rinv11*rinvsq11-krf2);
 874
 875             fscal            = felec;
 876
 877             /* Calculate temporary vectorial force */
 878             tx               = fscal*dx11;
 879             ty               = fscal*dy11;
 880             tz               = fscal*dz11;
 881
 882             /* Update vectorial force */
 883             fix1            += tx;
 884             fiy1            += ty;
 885             fiz1            += tz;
 886             f[j_coord_offset+DIM*1+XX] -= tx;
 887             f[j_coord_offset+DIM*1+YY] -= ty;
 888             f[j_coord_offset+DIM*1+ZZ] -= tz;
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             /* REACTION-FIELD ELECTROSTATICS */
 895             felec            = qq12*(rinv12*rinvsq12-krf2);
 896
 897             fscal            = felec;
 898
 899             /* Calculate temporary vectorial force */
 900             tx               = fscal*dx12;
 901             ty               = fscal*dy12;
 902             tz               = fscal*dz12;
 903
 904             /* Update vectorial force */
 905             fix1            += tx;
 906             fiy1            += ty;
 907             fiz1            += tz;
 908             f[j_coord_offset+DIM*2+XX] -= tx;
 909             f[j_coord_offset+DIM*2+YY] -= ty;
 910             f[j_coord_offset+DIM*2+ZZ] -= tz;
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             /* REACTION-FIELD ELECTROSTATICS */
 917             felec            = qq20*(rinv20*rinvsq20-krf2);
 918
 919             fscal            = felec;
 920
 921             /* Calculate temporary vectorial force */
 922             tx               = fscal*dx20;
 923             ty               = fscal*dy20;
 924             tz               = fscal*dz20;
 925
 926             /* Update vectorial force */
 927             fix2            += tx;
 928             fiy2            += ty;
 929             fiz2            += tz;
 930             f[j_coord_offset+DIM*0+XX] -= tx;
 931             f[j_coord_offset+DIM*0+YY] -= ty;
 932             f[j_coord_offset+DIM*0+ZZ] -= tz;
 933
 934             /**************************
 935              * CALCULATE INTERACTIONS *
 936              **************************/
 937
 938             /* REACTION-FIELD ELECTROSTATICS */
 939             felec            = qq21*(rinv21*rinvsq21-krf2);
 940
 941             fscal            = felec;
 942
 943             /* Calculate temporary vectorial force */
 944             tx               = fscal*dx21;
 945             ty               = fscal*dy21;
 946             tz               = fscal*dz21;
 947
 948             /* Update vectorial force */
 949             fix2            += tx;
 950             fiy2            += ty;
 951             fiz2            += tz;
 952             f[j_coord_offset+DIM*1+XX] -= tx;
 953             f[j_coord_offset+DIM*1+YY] -= ty;
 954             f[j_coord_offset+DIM*1+ZZ] -= tz;
 955
 956             /**************************
 957              * CALCULATE INTERACTIONS *
 958              **************************/
 959
 960             /* REACTION-FIELD ELECTROSTATICS */
 961             felec            = qq22*(rinv22*rinvsq22-krf2);
 962
 963             fscal            = felec;
 964
 965             /* Calculate temporary vectorial force */
 966             tx               = fscal*dx22;
 967             ty               = fscal*dy22;
 968             tz               = fscal*dz22;
 969
 970             /* Update vectorial force */
 971             fix2            += tx;
 972             fiy2            += ty;
 973             fiz2            += tz;
 974             f[j_coord_offset+DIM*2+XX] -= tx;
 975             f[j_coord_offset+DIM*2+YY] -= ty;
 976             f[j_coord_offset+DIM*2+ZZ] -= tz;
 977
 978             /* Inner loop uses 270 flops */
 979         }
 980         /* End of innermost loop */
 981
 982         tx = ty = tz = 0;
 983         f[i_coord_offset+DIM*0+XX] += fix0;
 984         f[i_coord_offset+DIM*0+YY] += fiy0;
 985         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 986         tx                         += fix0;
 987         ty                         += fiy0;
 988         tz                         += fiz0;
 989         f[i_coord_offset+DIM*1+XX] += fix1;
 990         f[i_coord_offset+DIM*1+YY] += fiy1;
 991         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 992         tx                         += fix1;
 993         ty                         += fiy1;
 994         tz                         += fiz1;
 995         f[i_coord_offset+DIM*2+XX] += fix2;
 996         f[i_coord_offset+DIM*2+YY] += fiy2;
 997         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 998         tx                         += fix2;
 999         ty                         += fiy2;
1000         tz                         += fiz2;
1001         fshift[i_shift_offset+XX]  += tx;
1002         fshift[i_shift_offset+YY]  += ty;
1003         fshift[i_shift_offset+ZZ]  += tz;
1004
1005         /* Increment number of inner iterations */
1006         inneriter                  += j_index_end - j_index_start;
1007
1008         /* Outer loop uses 30 flops */
1009     }
1010
1011     /* Increment number of outer iterations */
1012     outeriter        += nri;
1013
1014     /* Update outer/inner flops */
1015
1016     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*270);
1017 }