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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW3W3_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwBham_GeomW3W3_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0;
  77     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     int              vdwjidx1;
  79     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2;
  81     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  83     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  84     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  85     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  86     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  87     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  88     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  89     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  90     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  91     real             velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     int              nvdwtype;
  94     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97
  98     x                = xx[0];
  99     f                = ff[0];
 100
 101     nri              = nlist->nri;
 102     iinr             = nlist->iinr;
 103     jindex           = nlist->jindex;
 104     jjnr             = nlist->jjnr;
 105     shiftidx         = nlist->shift;
 106     gid              = nlist->gid;
 107     shiftvec         = fr->shift_vec[0];
 108     fshift           = fr->fshift[0];
 109     facel            = fr->epsfac;
 110     charge           = mdatoms->chargeA;
 111     krf              = fr->ic->k_rf;
 112     krf2             = krf*2.0;
 113     crf              = fr->ic->c_rf;
 114     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     /* Setup water-specific parameters */
 119     inr              = nlist->iinr[0];
 120     iq0              = facel*charge[inr+0];
 121     iq1              = facel*charge[inr+1];
 122     iq2              = facel*charge[inr+2];
 123     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 124
 125     jq0              = charge[inr+0];
 126     jq1              = charge[inr+1];
 127     jq2              = charge[inr+2];
 128     vdwjidx0         = 3*vdwtype[inr+0];
 129     qq00             = iq0*jq0;
 130     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 131     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 132     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 133     qq01             = iq0*jq1;
 134     qq02             = iq0*jq2;
 135     qq10             = iq1*jq0;
 136     qq11             = iq1*jq1;
 137     qq12             = iq1*jq2;
 138     qq20             = iq2*jq0;
 139     qq21             = iq2*jq1;
 140     qq22             = iq2*jq2;
 141
 142     outeriter        = 0;
 143     inneriter        = 0;
 144
 145     /* Start outer loop over neighborlists */
 146     for(iidx=0; iidx<nri; iidx++)
 147     {
 148         /* Load shift vector for this list */
 149         i_shift_offset   = DIM*shiftidx[iidx];
 150         shX              = shiftvec[i_shift_offset+XX];
 151         shY              = shiftvec[i_shift_offset+YY];
 152         shZ              = shiftvec[i_shift_offset+ZZ];
 153
 154         /* Load limits for loop over neighbors */
 155         j_index_start    = jindex[iidx];
 156         j_index_end      = jindex[iidx+1];
 157
 158         /* Get outer coordinate index */
 159         inr              = iinr[iidx];
 160         i_coord_offset   = DIM*inr;
 161
 162         /* Load i particle coords and add shift vector */
 163         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 164         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 165         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 166         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 167         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 168         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 169         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 170         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 171         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 172
 173         fix0             = 0.0;
 174         fiy0             = 0.0;
 175         fiz0             = 0.0;
 176         fix1             = 0.0;
 177         fiy1             = 0.0;
 178         fiz1             = 0.0;
 179         fix2             = 0.0;
 180         fiy2             = 0.0;
 181         fiz2             = 0.0;
 182
 183         /* Reset potential sums */
 184         velecsum         = 0.0;
 185         vvdwsum          = 0.0;
 186
 187         /* Start inner kernel loop */
 188         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 189         {
 190             /* Get j neighbor index, and coordinate index */
 191             jnr              = jjnr[jidx];
 192             j_coord_offset   = DIM*jnr;
 193
 194             /* load j atom coordinates */
 195             jx0              = x[j_coord_offset+DIM*0+XX];
 196             jy0              = x[j_coord_offset+DIM*0+YY];
 197             jz0              = x[j_coord_offset+DIM*0+ZZ];
 198             jx1              = x[j_coord_offset+DIM*1+XX];
 199             jy1              = x[j_coord_offset+DIM*1+YY];
 200             jz1              = x[j_coord_offset+DIM*1+ZZ];
 201             jx2              = x[j_coord_offset+DIM*2+XX];
 202             jy2              = x[j_coord_offset+DIM*2+YY];
 203             jz2              = x[j_coord_offset+DIM*2+ZZ];
 204
 205             /* Calculate displacement vector */
 206             dx00             = ix0 - jx0;
 207             dy00             = iy0 - jy0;
 208             dz00             = iz0 - jz0;
 209             dx01             = ix0 - jx1;
 210             dy01             = iy0 - jy1;
 211             dz01             = iz0 - jz1;
 212             dx02             = ix0 - jx2;
 213             dy02             = iy0 - jy2;
 214             dz02             = iz0 - jz2;
 215             dx10             = ix1 - jx0;
 216             dy10             = iy1 - jy0;
 217             dz10             = iz1 - jz0;
 218             dx11             = ix1 - jx1;
 219             dy11             = iy1 - jy1;
 220             dz11             = iz1 - jz1;
 221             dx12             = ix1 - jx2;
 222             dy12             = iy1 - jy2;
 223             dz12             = iz1 - jz2;
 224             dx20             = ix2 - jx0;
 225             dy20             = iy2 - jy0;
 226             dz20             = iz2 - jz0;
 227             dx21             = ix2 - jx1;
 228             dy21             = iy2 - jy1;
 229             dz21             = iz2 - jz1;
 230             dx22             = ix2 - jx2;
 231             dy22             = iy2 - jy2;
 232             dz22             = iz2 - jz2;
 233
 234             /* Calculate squared distance and things based on it */
 235             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 236             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 237             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 238             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 239             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 240             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 241             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 242             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 243             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 244
 245             rinv00           = gmx_invsqrt(rsq00);
 246             rinv01           = gmx_invsqrt(rsq01);
 247             rinv02           = gmx_invsqrt(rsq02);
 248             rinv10           = gmx_invsqrt(rsq10);
 249             rinv11           = gmx_invsqrt(rsq11);
 250             rinv12           = gmx_invsqrt(rsq12);
 251             rinv20           = gmx_invsqrt(rsq20);
 252             rinv21           = gmx_invsqrt(rsq21);
 253             rinv22           = gmx_invsqrt(rsq22);
 254
 255             rinvsq00         = rinv00*rinv00;
 256             rinvsq01         = rinv01*rinv01;
 257             rinvsq02         = rinv02*rinv02;
 258             rinvsq10         = rinv10*rinv10;
 259             rinvsq11         = rinv11*rinv11;
 260             rinvsq12         = rinv12*rinv12;
 261             rinvsq20         = rinv20*rinv20;
 262             rinvsq21         = rinv21*rinv21;
 263             rinvsq22         = rinv22*rinv22;
 264
 265             /**************************
 266              * CALCULATE INTERACTIONS *
 267              **************************/
 268
 269             r00              = rsq00*rinv00;
 270
 271             /* REACTION-FIELD ELECTROSTATICS */
 272             velec            = qq00*(rinv00+krf*rsq00-crf);
 273             felec            = qq00*(rinv00*rinvsq00-krf2);
 274
 275             /* BUCKINGHAM DISPERSION/REPULSION */
 276             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 277             vvdw6            = c6_00*rinvsix;
 278             br               = cexp2_00*r00;
 279             vvdwexp          = cexp1_00*exp(-br);
 280             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 281             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 282
 283             /* Update potential sums from outer loop */
 284             velecsum        += velec;
 285             vvdwsum         += vvdw;
 286
 287             fscal            = felec+fvdw;
 288
 289             /* Calculate temporary vectorial force */
 290             tx               = fscal*dx00;
 291             ty               = fscal*dy00;
 292             tz               = fscal*dz00;
 293
 294             /* Update vectorial force */
 295             fix0            += tx;
 296             fiy0            += ty;
 297             fiz0            += tz;
 298             f[j_coord_offset+DIM*0+XX] -= tx;
 299             f[j_coord_offset+DIM*0+YY] -= ty;
 300             f[j_coord_offset+DIM*0+ZZ] -= tz;
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             /* REACTION-FIELD ELECTROSTATICS */
 307             velec            = qq01*(rinv01+krf*rsq01-crf);
 308             felec            = qq01*(rinv01*rinvsq01-krf2);
 309
 310             /* Update potential sums from outer loop */
 311             velecsum        += velec;
 312
 313             fscal            = felec;
 314
 315             /* Calculate temporary vectorial force */
 316             tx               = fscal*dx01;
 317             ty               = fscal*dy01;
 318             tz               = fscal*dz01;
 319
 320             /* Update vectorial force */
 321             fix0            += tx;
 322             fiy0            += ty;
 323             fiz0            += tz;
 324             f[j_coord_offset+DIM*1+XX] -= tx;
 325             f[j_coord_offset+DIM*1+YY] -= ty;
 326             f[j_coord_offset+DIM*1+ZZ] -= tz;
 327
 328             /**************************
 329              * CALCULATE INTERACTIONS *
 330              **************************/
 331
 332             /* REACTION-FIELD ELECTROSTATICS */
 333             velec            = qq02*(rinv02+krf*rsq02-crf);
 334             felec            = qq02*(rinv02*rinvsq02-krf2);
 335
 336             /* Update potential sums from outer loop */
 337             velecsum        += velec;
 338
 339             fscal            = felec;
 340
 341             /* Calculate temporary vectorial force */
 342             tx               = fscal*dx02;
 343             ty               = fscal*dy02;
 344             tz               = fscal*dz02;
 345
 346             /* Update vectorial force */
 347             fix0            += tx;
 348             fiy0            += ty;
 349             fiz0            += tz;
 350             f[j_coord_offset+DIM*2+XX] -= tx;
 351             f[j_coord_offset+DIM*2+YY] -= ty;
 352             f[j_coord_offset+DIM*2+ZZ] -= tz;
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             /* REACTION-FIELD ELECTROSTATICS */
 359             velec            = qq10*(rinv10+krf*rsq10-crf);
 360             felec            = qq10*(rinv10*rinvsq10-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*dx10;
 369             ty               = fscal*dy10;
 370             tz               = fscal*dz10;
 371
 372             /* Update vectorial force */
 373             fix1            += tx;
 374             fiy1            += ty;
 375             fiz1            += tz;
 376             f[j_coord_offset+DIM*0+XX] -= tx;
 377             f[j_coord_offset+DIM*0+YY] -= ty;
 378             f[j_coord_offset+DIM*0+ZZ] -= tz;
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             /* REACTION-FIELD ELECTROSTATICS */
 385             velec            = qq11*(rinv11+krf*rsq11-crf);
 386             felec            = qq11*(rinv11*rinvsq11-krf2);
 387
 388             /* Update potential sums from outer loop */
 389             velecsum        += velec;
 390
 391             fscal            = felec;
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = fscal*dx11;
 395             ty               = fscal*dy11;
 396             tz               = fscal*dz11;
 397
 398             /* Update vectorial force */
 399             fix1            += tx;
 400             fiy1            += ty;
 401             fiz1            += tz;
 402             f[j_coord_offset+DIM*1+XX] -= tx;
 403             f[j_coord_offset+DIM*1+YY] -= ty;
 404             f[j_coord_offset+DIM*1+ZZ] -= tz;
 405
 406             /**************************
 407              * CALCULATE INTERACTIONS *
 408              **************************/
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             velec            = qq12*(rinv12+krf*rsq12-crf);
 412             felec            = qq12*(rinv12*rinvsq12-krf2);
 413
 414             /* Update potential sums from outer loop */
 415             velecsum        += velec;
 416
 417             fscal            = felec;
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = fscal*dx12;
 421             ty               = fscal*dy12;
 422             tz               = fscal*dz12;
 423
 424             /* Update vectorial force */
 425             fix1            += tx;
 426             fiy1            += ty;
 427             fiz1            += tz;
 428             f[j_coord_offset+DIM*2+XX] -= tx;
 429             f[j_coord_offset+DIM*2+YY] -= ty;
 430             f[j_coord_offset+DIM*2+ZZ] -= tz;
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             /* REACTION-FIELD ELECTROSTATICS */
 437             velec            = qq20*(rinv20+krf*rsq20-crf);
 438             felec            = qq20*(rinv20*rinvsq20-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*dx20;
 447             ty               = fscal*dy20;
 448             tz               = fscal*dz20;
 449
 450             /* Update vectorial force */
 451             fix2            += tx;
 452             fiy2            += ty;
 453             fiz2            += tz;
 454             f[j_coord_offset+DIM*0+XX] -= tx;
 455             f[j_coord_offset+DIM*0+YY] -= ty;
 456             f[j_coord_offset+DIM*0+ZZ] -= tz;
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             /* REACTION-FIELD ELECTROSTATICS */
 463             velec            = qq21*(rinv21+krf*rsq21-crf);
 464             felec            = qq21*(rinv21*rinvsq21-krf2);
 465
 466             /* Update potential sums from outer loop */
 467             velecsum        += velec;
 468
 469             fscal            = felec;
 470
 471             /* Calculate temporary vectorial force */
 472             tx               = fscal*dx21;
 473             ty               = fscal*dy21;
 474             tz               = fscal*dz21;
 475
 476             /* Update vectorial force */
 477             fix2            += tx;
 478             fiy2            += ty;
 479             fiz2            += tz;
 480             f[j_coord_offset+DIM*1+XX] -= tx;
 481             f[j_coord_offset+DIM*1+YY] -= ty;
 482             f[j_coord_offset+DIM*1+ZZ] -= tz;
 483
 484             /**************************
 485              * CALCULATE INTERACTIONS *
 486              **************************/
 487
 488             /* REACTION-FIELD ELECTROSTATICS */
 489             velec            = qq22*(rinv22+krf*rsq22-crf);
 490             felec            = qq22*(rinv22*rinvsq22-krf2);
 491
 492             /* Update potential sums from outer loop */
 493             velecsum        += velec;
 494
 495             fscal            = felec;
 496
 497             /* Calculate temporary vectorial force */
 498             tx               = fscal*dx22;
 499             ty               = fscal*dy22;
 500             tz               = fscal*dz22;
 501
 502             /* Update vectorial force */
 503             fix2            += tx;
 504             fiy2            += ty;
 505             fiz2            += tz;
 506             f[j_coord_offset+DIM*2+XX] -= tx;
 507             f[j_coord_offset+DIM*2+YY] -= ty;
 508             f[j_coord_offset+DIM*2+ZZ] -= tz;
 509
 510             /* Inner loop uses 318 flops */
 511         }
 512         /* End of innermost loop */
 513
 514         tx = ty = tz = 0;
 515         f[i_coord_offset+DIM*0+XX] += fix0;
 516         f[i_coord_offset+DIM*0+YY] += fiy0;
 517         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 518         tx                         += fix0;
 519         ty                         += fiy0;
 520         tz                         += fiz0;
 521         f[i_coord_offset+DIM*1+XX] += fix1;
 522         f[i_coord_offset+DIM*1+YY] += fiy1;
 523         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 524         tx                         += fix1;
 525         ty                         += fiy1;
 526         tz                         += fiz1;
 527         f[i_coord_offset+DIM*2+XX] += fix2;
 528         f[i_coord_offset+DIM*2+YY] += fiy2;
 529         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 530         tx                         += fix2;
 531         ty                         += fiy2;
 532         tz                         += fiz2;
 533         fshift[i_shift_offset+XX]  += tx;
 534         fshift[i_shift_offset+YY]  += ty;
 535         fshift[i_shift_offset+ZZ]  += tz;
 536
 537         ggid                        = gid[iidx];
 538         /* Update potential energies */
 539         kernel_data->energygrp_elec[ggid] += velecsum;
 540         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 541
 542         /* Increment number of inner iterations */
 543         inneriter                  += j_index_end - j_index_start;
 544
 545         /* Outer loop uses 32 flops */
 546     }
 547
 548     /* Increment number of outer iterations */
 549     outeriter        += nri;
 550
 551     /* Update outer/inner flops */
 552
 553     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*318);
 554 }
 555 /*
 556  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomW3W3_F_c
 557  * Electrostatics interaction: ReactionField
 558  * VdW interaction:            Buckingham
 559  * Geometry:                   Water3-Water3
 560  * Calculate force/pot:        Force
 561  */
 562 void
 563 nb_kernel_ElecRF_VdwBham_GeomW3W3_F_c
 564                     (t_nblist                    * gmx_restrict       nlist,
 565                      rvec                        * gmx_restrict          xx,
 566                      rvec                        * gmx_restrict          ff,
 567                      t_forcerec                  * gmx_restrict          fr,
 568                      t_mdatoms                   * gmx_restrict     mdatoms,
 569                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 570                      t_nrnb                      * gmx_restrict        nrnb)
 571 {
 572     int              i_shift_offset,i_coord_offset,j_coord_offset;
 573     int              j_index_start,j_index_end;
 574     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 575     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 576     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 577     real             *shiftvec,*fshift,*x,*f;
 578     int              vdwioffset0;
 579     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 580     int              vdwioffset1;
 581     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 582     int              vdwioffset2;
 583     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 584     int              vdwjidx0;
 585     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 586     int              vdwjidx1;
 587     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 588     int              vdwjidx2;
 589     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 590     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 591     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 592     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 593     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 594     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 595     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 596     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 597     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 598     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 599     real             velec,felec,velecsum,facel,crf,krf,krf2;
 600     real             *charge;
 601     int              nvdwtype;
 602     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 603     int              *vdwtype;
 604     real             *vdwparam;
 605
 606     x                = xx[0];
 607     f                = ff[0];
 608
 609     nri              = nlist->nri;
 610     iinr             = nlist->iinr;
 611     jindex           = nlist->jindex;
 612     jjnr             = nlist->jjnr;
 613     shiftidx         = nlist->shift;
 614     gid              = nlist->gid;
 615     shiftvec         = fr->shift_vec[0];
 616     fshift           = fr->fshift[0];
 617     facel            = fr->epsfac;
 618     charge           = mdatoms->chargeA;
 619     krf              = fr->ic->k_rf;
 620     krf2             = krf*2.0;
 621     crf              = fr->ic->c_rf;
 622     nvdwtype         = fr->ntype;
 623     vdwparam         = fr->nbfp;
 624     vdwtype          = mdatoms->typeA;
 625
 626     /* Setup water-specific parameters */
 627     inr              = nlist->iinr[0];
 628     iq0              = facel*charge[inr+0];
 629     iq1              = facel*charge[inr+1];
 630     iq2              = facel*charge[inr+2];
 631     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 632
 633     jq0              = charge[inr+0];
 634     jq1              = charge[inr+1];
 635     jq2              = charge[inr+2];
 636     vdwjidx0         = 3*vdwtype[inr+0];
 637     qq00             = iq0*jq0;
 638     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 639     cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 640     cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 641     qq01             = iq0*jq1;
 642     qq02             = iq0*jq2;
 643     qq10             = iq1*jq0;
 644     qq11             = iq1*jq1;
 645     qq12             = iq1*jq2;
 646     qq20             = iq2*jq0;
 647     qq21             = iq2*jq1;
 648     qq22             = iq2*jq2;
 649
 650     outeriter        = 0;
 651     inneriter        = 0;
 652
 653     /* Start outer loop over neighborlists */
 654     for(iidx=0; iidx<nri; iidx++)
 655     {
 656         /* Load shift vector for this list */
 657         i_shift_offset   = DIM*shiftidx[iidx];
 658         shX              = shiftvec[i_shift_offset+XX];
 659         shY              = shiftvec[i_shift_offset+YY];
 660         shZ              = shiftvec[i_shift_offset+ZZ];
 661
 662         /* Load limits for loop over neighbors */
 663         j_index_start    = jindex[iidx];
 664         j_index_end      = jindex[iidx+1];
 665
 666         /* Get outer coordinate index */
 667         inr              = iinr[iidx];
 668         i_coord_offset   = DIM*inr;
 669
 670         /* Load i particle coords and add shift vector */
 671         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 672         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 673         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 674         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 675         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 676         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 677         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 678         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 679         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 680
 681         fix0             = 0.0;
 682         fiy0             = 0.0;
 683         fiz0             = 0.0;
 684         fix1             = 0.0;
 685         fiy1             = 0.0;
 686         fiz1             = 0.0;
 687         fix2             = 0.0;
 688         fiy2             = 0.0;
 689         fiz2             = 0.0;
 690
 691         /* Start inner kernel loop */
 692         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 693         {
 694             /* Get j neighbor index, and coordinate index */
 695             jnr              = jjnr[jidx];
 696             j_coord_offset   = DIM*jnr;
 697
 698             /* load j atom coordinates */
 699             jx0              = x[j_coord_offset+DIM*0+XX];
 700             jy0              = x[j_coord_offset+DIM*0+YY];
 701             jz0              = x[j_coord_offset+DIM*0+ZZ];
 702             jx1              = x[j_coord_offset+DIM*1+XX];
 703             jy1              = x[j_coord_offset+DIM*1+YY];
 704             jz1              = x[j_coord_offset+DIM*1+ZZ];
 705             jx2              = x[j_coord_offset+DIM*2+XX];
 706             jy2              = x[j_coord_offset+DIM*2+YY];
 707             jz2              = x[j_coord_offset+DIM*2+ZZ];
 708
 709             /* Calculate displacement vector */
 710             dx00             = ix0 - jx0;
 711             dy00             = iy0 - jy0;
 712             dz00             = iz0 - jz0;
 713             dx01             = ix0 - jx1;
 714             dy01             = iy0 - jy1;
 715             dz01             = iz0 - jz1;
 716             dx02             = ix0 - jx2;
 717             dy02             = iy0 - jy2;
 718             dz02             = iz0 - jz2;
 719             dx10             = ix1 - jx0;
 720             dy10             = iy1 - jy0;
 721             dz10             = iz1 - jz0;
 722             dx11             = ix1 - jx1;
 723             dy11             = iy1 - jy1;
 724             dz11             = iz1 - jz1;
 725             dx12             = ix1 - jx2;
 726             dy12             = iy1 - jy2;
 727             dz12             = iz1 - jz2;
 728             dx20             = ix2 - jx0;
 729             dy20             = iy2 - jy0;
 730             dz20             = iz2 - jz0;
 731             dx21             = ix2 - jx1;
 732             dy21             = iy2 - jy1;
 733             dz21             = iz2 - jz1;
 734             dx22             = ix2 - jx2;
 735             dy22             = iy2 - jy2;
 736             dz22             = iz2 - jz2;
 737
 738             /* Calculate squared distance and things based on it */
 739             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 740             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 741             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 742             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 743             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 744             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 745             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 746             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 747             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 748
 749             rinv00           = gmx_invsqrt(rsq00);
 750             rinv01           = gmx_invsqrt(rsq01);
 751             rinv02           = gmx_invsqrt(rsq02);
 752             rinv10           = gmx_invsqrt(rsq10);
 753             rinv11           = gmx_invsqrt(rsq11);
 754             rinv12           = gmx_invsqrt(rsq12);
 755             rinv20           = gmx_invsqrt(rsq20);
 756             rinv21           = gmx_invsqrt(rsq21);
 757             rinv22           = gmx_invsqrt(rsq22);
 758
 759             rinvsq00         = rinv00*rinv00;
 760             rinvsq01         = rinv01*rinv01;
 761             rinvsq02         = rinv02*rinv02;
 762             rinvsq10         = rinv10*rinv10;
 763             rinvsq11         = rinv11*rinv11;
 764             rinvsq12         = rinv12*rinv12;
 765             rinvsq20         = rinv20*rinv20;
 766             rinvsq21         = rinv21*rinv21;
 767             rinvsq22         = rinv22*rinv22;
 768
 769             /**************************
 770              * CALCULATE INTERACTIONS *
 771              **************************/
 772
 773             r00              = rsq00*rinv00;
 774
 775             /* REACTION-FIELD ELECTROSTATICS */
 776             felec            = qq00*(rinv00*rinvsq00-krf2);
 777
 778             /* BUCKINGHAM DISPERSION/REPULSION */
 779             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 780             vvdw6            = c6_00*rinvsix;
 781             br               = cexp2_00*r00;
 782             vvdwexp          = cexp1_00*exp(-br);
 783             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 784
 785             fscal            = felec+fvdw;
 786
 787             /* Calculate temporary vectorial force */
 788             tx               = fscal*dx00;
 789             ty               = fscal*dy00;
 790             tz               = fscal*dz00;
 791
 792             /* Update vectorial force */
 793             fix0            += tx;
 794             fiy0            += ty;
 795             fiz0            += tz;
 796             f[j_coord_offset+DIM*0+XX] -= tx;
 797             f[j_coord_offset+DIM*0+YY] -= ty;
 798             f[j_coord_offset+DIM*0+ZZ] -= tz;
 799
 800             /**************************
 801              * CALCULATE INTERACTIONS *
 802              **************************/
 803
 804             /* REACTION-FIELD ELECTROSTATICS */
 805             felec            = qq01*(rinv01*rinvsq01-krf2);
 806
 807             fscal            = felec;
 808
 809             /* Calculate temporary vectorial force */
 810             tx               = fscal*dx01;
 811             ty               = fscal*dy01;
 812             tz               = fscal*dz01;
 813
 814             /* Update vectorial force */
 815             fix0            += tx;
 816             fiy0            += ty;
 817             fiz0            += tz;
 818             f[j_coord_offset+DIM*1+XX] -= tx;
 819             f[j_coord_offset+DIM*1+YY] -= ty;
 820             f[j_coord_offset+DIM*1+ZZ] -= tz;
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             /* REACTION-FIELD ELECTROSTATICS */
 827             felec            = qq02*(rinv02*rinvsq02-krf2);
 828
 829             fscal            = felec;
 830
 831             /* Calculate temporary vectorial force */
 832             tx               = fscal*dx02;
 833             ty               = fscal*dy02;
 834             tz               = fscal*dz02;
 835
 836             /* Update vectorial force */
 837             fix0            += tx;
 838             fiy0            += ty;
 839             fiz0            += tz;
 840             f[j_coord_offset+DIM*2+XX] -= tx;
 841             f[j_coord_offset+DIM*2+YY] -= ty;
 842             f[j_coord_offset+DIM*2+ZZ] -= tz;
 843
 844             /**************************
 845              * CALCULATE INTERACTIONS *
 846              **************************/
 847
 848             /* REACTION-FIELD ELECTROSTATICS */
 849             felec            = qq10*(rinv10*rinvsq10-krf2);
 850
 851             fscal            = felec;
 852
 853             /* Calculate temporary vectorial force */
 854             tx               = fscal*dx10;
 855             ty               = fscal*dy10;
 856             tz               = fscal*dz10;
 857
 858             /* Update vectorial force */
 859             fix1            += tx;
 860             fiy1            += ty;
 861             fiz1            += tz;
 862             f[j_coord_offset+DIM*0+XX] -= tx;
 863             f[j_coord_offset+DIM*0+YY] -= ty;
 864             f[j_coord_offset+DIM*0+ZZ] -= tz;
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             /* REACTION-FIELD ELECTROSTATICS */
 871             felec            = qq11*(rinv11*rinvsq11-krf2);
 872
 873             fscal            = felec;
 874
 875             /* Calculate temporary vectorial force */
 876             tx               = fscal*dx11;
 877             ty               = fscal*dy11;
 878             tz               = fscal*dz11;
 879
 880             /* Update vectorial force */
 881             fix1            += tx;
 882             fiy1            += ty;
 883             fiz1            += tz;
 884             f[j_coord_offset+DIM*1+XX] -= tx;
 885             f[j_coord_offset+DIM*1+YY] -= ty;
 886             f[j_coord_offset+DIM*1+ZZ] -= tz;
 887
 888             /**************************
 889              * CALCULATE INTERACTIONS *
 890              **************************/
 891
 892             /* REACTION-FIELD ELECTROSTATICS */
 893             felec            = qq12*(rinv12*rinvsq12-krf2);
 894
 895             fscal            = felec;
 896
 897             /* Calculate temporary vectorial force */
 898             tx               = fscal*dx12;
 899             ty               = fscal*dy12;
 900             tz               = fscal*dz12;
 901
 902             /* Update vectorial force */
 903             fix1            += tx;
 904             fiy1            += ty;
 905             fiz1            += tz;
 906             f[j_coord_offset+DIM*2+XX] -= tx;
 907             f[j_coord_offset+DIM*2+YY] -= ty;
 908             f[j_coord_offset+DIM*2+ZZ] -= tz;
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             /* REACTION-FIELD ELECTROSTATICS */
 915             felec            = qq20*(rinv20*rinvsq20-krf2);
 916
 917             fscal            = felec;
 918
 919             /* Calculate temporary vectorial force */
 920             tx               = fscal*dx20;
 921             ty               = fscal*dy20;
 922             tz               = fscal*dz20;
 923
 924             /* Update vectorial force */
 925             fix2            += tx;
 926             fiy2            += ty;
 927             fiz2            += tz;
 928             f[j_coord_offset+DIM*0+XX] -= tx;
 929             f[j_coord_offset+DIM*0+YY] -= ty;
 930             f[j_coord_offset+DIM*0+ZZ] -= tz;
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             /* REACTION-FIELD ELECTROSTATICS */
 937             felec            = qq21*(rinv21*rinvsq21-krf2);
 938
 939             fscal            = felec;
 940
 941             /* Calculate temporary vectorial force */
 942             tx               = fscal*dx21;
 943             ty               = fscal*dy21;
 944             tz               = fscal*dz21;
 945
 946             /* Update vectorial force */
 947             fix2            += tx;
 948             fiy2            += ty;
 949             fiz2            += tz;
 950             f[j_coord_offset+DIM*1+XX] -= tx;
 951             f[j_coord_offset+DIM*1+YY] -= ty;
 952             f[j_coord_offset+DIM*1+ZZ] -= tz;
 953
 954             /**************************
 955              * CALCULATE INTERACTIONS *
 956              **************************/
 957
 958             /* REACTION-FIELD ELECTROSTATICS */
 959             felec            = qq22*(rinv22*rinvsq22-krf2);
 960
 961             fscal            = felec;
 962
 963             /* Calculate temporary vectorial force */
 964             tx               = fscal*dx22;
 965             ty               = fscal*dy22;
 966             tz               = fscal*dz22;
 967
 968             /* Update vectorial force */
 969             fix2            += tx;
 970             fiy2            += ty;
 971             fiz2            += tz;
 972             f[j_coord_offset+DIM*2+XX] -= tx;
 973             f[j_coord_offset+DIM*2+YY] -= ty;
 974             f[j_coord_offset+DIM*2+ZZ] -= tz;
 975
 976             /* Inner loop uses 270 flops */
 977         }
 978         /* End of innermost loop */
 979
 980         tx = ty = tz = 0;
 981         f[i_coord_offset+DIM*0+XX] += fix0;
 982         f[i_coord_offset+DIM*0+YY] += fiy0;
 983         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 984         tx                         += fix0;
 985         ty                         += fiy0;
 986         tz                         += fiz0;
 987         f[i_coord_offset+DIM*1+XX] += fix1;
 988         f[i_coord_offset+DIM*1+YY] += fiy1;
 989         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 990         tx                         += fix1;
 991         ty                         += fiy1;
 992         tz                         += fiz1;
 993         f[i_coord_offset+DIM*2+XX] += fix2;
 994         f[i_coord_offset+DIM*2+YY] += fiy2;
 995         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 996         tx                         += fix2;
 997         ty                         += fiy2;
 998         tz                         += fiz2;
 999         fshift[i_shift_offset+XX]  += tx;
1000         fshift[i_shift_offset+YY]  += ty;
1001         fshift[i_shift_offset+ZZ]  += tz;
1002
1003         /* Increment number of inner iterations */
1004         inneriter                  += j_index_end - j_index_start;
1005
1006         /* Outer loop uses 30 flops */
1007     }
1008
1009     /* Increment number of outer iterations */
1010     outeriter        += nri;
1011
1012     /* Update outer/inner flops */
1013
1014     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*270);
1015 }