src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwNone_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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            None
  51  * Geometry:                   Water3-Water3
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwNone_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
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = fr->epsfac;
 106     charge           = mdatoms->chargeA;
 107     krf              = fr->ic->k_rf;
 108     krf2             = krf*2.0;
 109     crf              = fr->ic->c_rf;
 110
 111     /* Setup water-specific parameters */
 112     inr              = nlist->iinr[0];
 113     iq0              = facel*charge[inr+0];
 114     iq1              = facel*charge[inr+1];
 115     iq2              = facel*charge[inr+2];
 116
 117     jq0              = charge[inr+0];
 118     jq1              = charge[inr+1];
 119     jq2              = charge[inr+2];
 120     qq00             = iq0*jq0;
 121     qq01             = iq0*jq1;
 122     qq02             = iq0*jq2;
 123     qq10             = iq1*jq0;
 124     qq11             = iq1*jq1;
 125     qq12             = iq1*jq2;
 126     qq20             = iq2*jq0;
 127     qq21             = iq2*jq1;
 128     qq22             = iq2*jq2;
 129
 130     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 131     rcutoff          = fr->rcoulomb;
 132     rcutoff2         = rcutoff*rcutoff;
 133
 134     outeriter        = 0;
 135     inneriter        = 0;
 136
 137     /* Start outer loop over neighborlists */
 138     for(iidx=0; iidx<nri; iidx++)
 139     {
 140         /* Load shift vector for this list */
 141         i_shift_offset   = DIM*shiftidx[iidx];
 142         shX              = shiftvec[i_shift_offset+XX];
 143         shY              = shiftvec[i_shift_offset+YY];
 144         shZ              = shiftvec[i_shift_offset+ZZ];
 145
 146         /* Load limits for loop over neighbors */
 147         j_index_start    = jindex[iidx];
 148         j_index_end      = jindex[iidx+1];
 149
 150         /* Get outer coordinate index */
 151         inr              = iinr[iidx];
 152         i_coord_offset   = DIM*inr;
 153
 154         /* Load i particle coords and add shift vector */
 155         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 156         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 157         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 158         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 159         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 160         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 161         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 162         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 163         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 164
 165         fix0             = 0.0;
 166         fiy0             = 0.0;
 167         fiz0             = 0.0;
 168         fix1             = 0.0;
 169         fiy1             = 0.0;
 170         fiz1             = 0.0;
 171         fix2             = 0.0;
 172         fiy2             = 0.0;
 173         fiz2             = 0.0;
 174
 175         /* Reset potential sums */
 176         velecsum         = 0.0;
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 180         {
 181             /* Get j neighbor index, and coordinate index */
 182             jnr              = jjnr[jidx];
 183             j_coord_offset   = DIM*jnr;
 184
 185             /* load j atom coordinates */
 186             jx0              = x[j_coord_offset+DIM*0+XX];
 187             jy0              = x[j_coord_offset+DIM*0+YY];
 188             jz0              = x[j_coord_offset+DIM*0+ZZ];
 189             jx1              = x[j_coord_offset+DIM*1+XX];
 190             jy1              = x[j_coord_offset+DIM*1+YY];
 191             jz1              = x[j_coord_offset+DIM*1+ZZ];
 192             jx2              = x[j_coord_offset+DIM*2+XX];
 193             jy2              = x[j_coord_offset+DIM*2+YY];
 194             jz2              = x[j_coord_offset+DIM*2+ZZ];
 195
 196             /* Calculate displacement vector */
 197             dx00             = ix0 - jx0;
 198             dy00             = iy0 - jy0;
 199             dz00             = iz0 - jz0;
 200             dx01             = ix0 - jx1;
 201             dy01             = iy0 - jy1;
 202             dz01             = iz0 - jz1;
 203             dx02             = ix0 - jx2;
 204             dy02             = iy0 - jy2;
 205             dz02             = iz0 - jz2;
 206             dx10             = ix1 - jx0;
 207             dy10             = iy1 - jy0;
 208             dz10             = iz1 - jz0;
 209             dx11             = ix1 - jx1;
 210             dy11             = iy1 - jy1;
 211             dz11             = iz1 - jz1;
 212             dx12             = ix1 - jx2;
 213             dy12             = iy1 - jy2;
 214             dz12             = iz1 - jz2;
 215             dx20             = ix2 - jx0;
 216             dy20             = iy2 - jy0;
 217             dz20             = iz2 - jz0;
 218             dx21             = ix2 - jx1;
 219             dy21             = iy2 - jy1;
 220             dz21             = iz2 - jz1;
 221             dx22             = ix2 - jx2;
 222             dy22             = iy2 - jy2;
 223             dz22             = iz2 - jz2;
 224
 225             /* Calculate squared distance and things based on it */
 226             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 227             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 228             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 229             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 230             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 231             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 232             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 233             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 234             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 235
 236             rinv00           = gmx_invsqrt(rsq00);
 237             rinv01           = gmx_invsqrt(rsq01);
 238             rinv02           = gmx_invsqrt(rsq02);
 239             rinv10           = gmx_invsqrt(rsq10);
 240             rinv11           = gmx_invsqrt(rsq11);
 241             rinv12           = gmx_invsqrt(rsq12);
 242             rinv20           = gmx_invsqrt(rsq20);
 243             rinv21           = gmx_invsqrt(rsq21);
 244             rinv22           = gmx_invsqrt(rsq22);
 245
 246             rinvsq00         = rinv00*rinv00;
 247             rinvsq01         = rinv01*rinv01;
 248             rinvsq02         = rinv02*rinv02;
 249             rinvsq10         = rinv10*rinv10;
 250             rinvsq11         = rinv11*rinv11;
 251             rinvsq12         = rinv12*rinv12;
 252             rinvsq20         = rinv20*rinv20;
 253             rinvsq21         = rinv21*rinv21;
 254             rinvsq22         = rinv22*rinv22;
 255
 256             /**************************
 257              * CALCULATE INTERACTIONS *
 258              **************************/
 259
 260             if (rsq00<rcutoff2)
 261             {
 262
 263             /* REACTION-FIELD ELECTROSTATICS */
 264             velec            = qq00*(rinv00+krf*rsq00-crf);
 265             felec            = qq00*(rinv00*rinvsq00-krf2);
 266
 267             /* Update potential sums from outer loop */
 268             velecsum        += velec;
 269
 270             fscal            = felec;
 271
 272             /* Calculate temporary vectorial force */
 273             tx               = fscal*dx00;
 274             ty               = fscal*dy00;
 275             tz               = fscal*dz00;
 276
 277             /* Update vectorial force */
 278             fix0            += tx;
 279             fiy0            += ty;
 280             fiz0            += tz;
 281             f[j_coord_offset+DIM*0+XX] -= tx;
 282             f[j_coord_offset+DIM*0+YY] -= ty;
 283             f[j_coord_offset+DIM*0+ZZ] -= tz;
 284
 285             }
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             if (rsq01<rcutoff2)
 292             {
 293
 294             /* REACTION-FIELD ELECTROSTATICS */
 295             velec            = qq01*(rinv01+krf*rsq01-crf);
 296             felec            = qq01*(rinv01*rinvsq01-krf2);
 297
 298             /* Update potential sums from outer loop */
 299             velecsum        += velec;
 300
 301             fscal            = felec;
 302
 303             /* Calculate temporary vectorial force */
 304             tx               = fscal*dx01;
 305             ty               = fscal*dy01;
 306             tz               = fscal*dz01;
 307
 308             /* Update vectorial force */
 309             fix0            += tx;
 310             fiy0            += ty;
 311             fiz0            += tz;
 312             f[j_coord_offset+DIM*1+XX] -= tx;
 313             f[j_coord_offset+DIM*1+YY] -= ty;
 314             f[j_coord_offset+DIM*1+ZZ] -= tz;
 315
 316             }
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             if (rsq02<rcutoff2)
 323             {
 324
 325             /* REACTION-FIELD ELECTROSTATICS */
 326             velec            = qq02*(rinv02+krf*rsq02-crf);
 327             felec            = qq02*(rinv02*rinvsq02-krf2);
 328
 329             /* Update potential sums from outer loop */
 330             velecsum        += velec;
 331
 332             fscal            = felec;
 333
 334             /* Calculate temporary vectorial force */
 335             tx               = fscal*dx02;
 336             ty               = fscal*dy02;
 337             tz               = fscal*dz02;
 338
 339             /* Update vectorial force */
 340             fix0            += tx;
 341             fiy0            += ty;
 342             fiz0            += tz;
 343             f[j_coord_offset+DIM*2+XX] -= tx;
 344             f[j_coord_offset+DIM*2+YY] -= ty;
 345             f[j_coord_offset+DIM*2+ZZ] -= tz;
 346
 347             }
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             if (rsq10<rcutoff2)
 354             {
 355
 356             /* REACTION-FIELD ELECTROSTATICS */
 357             velec            = qq10*(rinv10+krf*rsq10-crf);
 358             felec            = qq10*(rinv10*rinvsq10-krf2);
 359
 360             /* Update potential sums from outer loop */
 361             velecsum        += velec;
 362
 363             fscal            = felec;
 364
 365             /* Calculate temporary vectorial force */
 366             tx               = fscal*dx10;
 367             ty               = fscal*dy10;
 368             tz               = fscal*dz10;
 369
 370             /* Update vectorial force */
 371             fix1            += tx;
 372             fiy1            += ty;
 373             fiz1            += tz;
 374             f[j_coord_offset+DIM*0+XX] -= tx;
 375             f[j_coord_offset+DIM*0+YY] -= ty;
 376             f[j_coord_offset+DIM*0+ZZ] -= tz;
 377
 378             }
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             if (rsq11<rcutoff2)
 385             {
 386
 387             /* REACTION-FIELD ELECTROSTATICS */
 388             velec            = qq11*(rinv11+krf*rsq11-crf);
 389             felec            = qq11*(rinv11*rinvsq11-krf2);
 390
 391             /* Update potential sums from outer loop */
 392             velecsum        += velec;
 393
 394             fscal            = felec;
 395
 396             /* Calculate temporary vectorial force */
 397             tx               = fscal*dx11;
 398             ty               = fscal*dy11;
 399             tz               = fscal*dz11;
 400
 401             /* Update vectorial force */
 402             fix1            += tx;
 403             fiy1            += ty;
 404             fiz1            += tz;
 405             f[j_coord_offset+DIM*1+XX] -= tx;
 406             f[j_coord_offset+DIM*1+YY] -= ty;
 407             f[j_coord_offset+DIM*1+ZZ] -= tz;
 408
 409             }
 410
 411             /**************************
 412              * CALCULATE INTERACTIONS *
 413              **************************/
 414
 415             if (rsq12<rcutoff2)
 416             {
 417
 418             /* REACTION-FIELD ELECTROSTATICS */
 419             velec            = qq12*(rinv12+krf*rsq12-crf);
 420             felec            = qq12*(rinv12*rinvsq12-krf2);
 421
 422             /* Update potential sums from outer loop */
 423             velecsum        += velec;
 424
 425             fscal            = felec;
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = fscal*dx12;
 429             ty               = fscal*dy12;
 430             tz               = fscal*dz12;
 431
 432             /* Update vectorial force */
 433             fix1            += tx;
 434             fiy1            += ty;
 435             fiz1            += tz;
 436             f[j_coord_offset+DIM*2+XX] -= tx;
 437             f[j_coord_offset+DIM*2+YY] -= ty;
 438             f[j_coord_offset+DIM*2+ZZ] -= tz;
 439
 440             }
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             if (rsq20<rcutoff2)
 447             {
 448
 449             /* REACTION-FIELD ELECTROSTATICS */
 450             velec            = qq20*(rinv20+krf*rsq20-crf);
 451             felec            = qq20*(rinv20*rinvsq20-krf2);
 452
 453             /* Update potential sums from outer loop */
 454             velecsum        += velec;
 455
 456             fscal            = felec;
 457
 458             /* Calculate temporary vectorial force */
 459             tx               = fscal*dx20;
 460             ty               = fscal*dy20;
 461             tz               = fscal*dz20;
 462
 463             /* Update vectorial force */
 464             fix2            += tx;
 465             fiy2            += ty;
 466             fiz2            += tz;
 467             f[j_coord_offset+DIM*0+XX] -= tx;
 468             f[j_coord_offset+DIM*0+YY] -= ty;
 469             f[j_coord_offset+DIM*0+ZZ] -= tz;
 470
 471             }
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             if (rsq21<rcutoff2)
 478             {
 479
 480             /* REACTION-FIELD ELECTROSTATICS */
 481             velec            = qq21*(rinv21+krf*rsq21-crf);
 482             felec            = qq21*(rinv21*rinvsq21-krf2);
 483
 484             /* Update potential sums from outer loop */
 485             velecsum        += velec;
 486
 487             fscal            = felec;
 488
 489             /* Calculate temporary vectorial force */
 490             tx               = fscal*dx21;
 491             ty               = fscal*dy21;
 492             tz               = fscal*dz21;
 493
 494             /* Update vectorial force */
 495             fix2            += tx;
 496             fiy2            += ty;
 497             fiz2            += tz;
 498             f[j_coord_offset+DIM*1+XX] -= tx;
 499             f[j_coord_offset+DIM*1+YY] -= ty;
 500             f[j_coord_offset+DIM*1+ZZ] -= tz;
 501
 502             }
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             if (rsq22<rcutoff2)
 509             {
 510
 511             /* REACTION-FIELD ELECTROSTATICS */
 512             velec            = qq22*(rinv22+krf*rsq22-crf);
 513             felec            = qq22*(rinv22*rinvsq22-krf2);
 514
 515             /* Update potential sums from outer loop */
 516             velecsum        += velec;
 517
 518             fscal            = felec;
 519
 520             /* Calculate temporary vectorial force */
 521             tx               = fscal*dx22;
 522             ty               = fscal*dy22;
 523             tz               = fscal*dz22;
 524
 525             /* Update vectorial force */
 526             fix2            += tx;
 527             fiy2            += ty;
 528             fiz2            += tz;
 529             f[j_coord_offset+DIM*2+XX] -= tx;
 530             f[j_coord_offset+DIM*2+YY] -= ty;
 531             f[j_coord_offset+DIM*2+ZZ] -= tz;
 532
 533             }
 534
 535             /* Inner loop uses 279 flops */
 536         }
 537         /* End of innermost loop */
 538
 539         tx = ty = tz = 0;
 540         f[i_coord_offset+DIM*0+XX] += fix0;
 541         f[i_coord_offset+DIM*0+YY] += fiy0;
 542         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 543         tx                         += fix0;
 544         ty                         += fiy0;
 545         tz                         += fiz0;
 546         f[i_coord_offset+DIM*1+XX] += fix1;
 547         f[i_coord_offset+DIM*1+YY] += fiy1;
 548         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 549         tx                         += fix1;
 550         ty                         += fiy1;
 551         tz                         += fiz1;
 552         f[i_coord_offset+DIM*2+XX] += fix2;
 553         f[i_coord_offset+DIM*2+YY] += fiy2;
 554         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 555         tx                         += fix2;
 556         ty                         += fiy2;
 557         tz                         += fiz2;
 558         fshift[i_shift_offset+XX]  += tx;
 559         fshift[i_shift_offset+YY]  += ty;
 560         fshift[i_shift_offset+ZZ]  += tz;
 561
 562         ggid                        = gid[iidx];
 563         /* Update potential energies */
 564         kernel_data->energygrp_elec[ggid] += velecsum;
 565
 566         /* Increment number of inner iterations */
 567         inneriter                  += j_index_end - j_index_start;
 568
 569         /* Outer loop uses 31 flops */
 570     }
 571
 572     /* Increment number of outer iterations */
 573     outeriter        += nri;
 574
 575     /* Update outer/inner flops */
 576
 577     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*279);
 578 }
 579 /*
 580  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_c
 581  * Electrostatics interaction: ReactionField
 582  * VdW interaction:            None
 583  * Geometry:                   Water3-Water3
 584  * Calculate force/pot:        Force
 585  */
 586 void
 587 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_c
 588                     (t_nblist                    * gmx_restrict       nlist,
 589                      rvec                        * gmx_restrict          xx,
 590                      rvec                        * gmx_restrict          ff,
 591                      t_forcerec                  * gmx_restrict          fr,
 592                      t_mdatoms                   * gmx_restrict     mdatoms,
 593                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 594                      t_nrnb                      * gmx_restrict        nrnb)
 595 {
 596     int              i_shift_offset,i_coord_offset,j_coord_offset;
 597     int              j_index_start,j_index_end;
 598     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 599     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 600     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 601     real             *shiftvec,*fshift,*x,*f;
 602     int              vdwioffset0;
 603     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 604     int              vdwioffset1;
 605     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 606     int              vdwioffset2;
 607     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 608     int              vdwjidx0;
 609     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 610     int              vdwjidx1;
 611     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 612     int              vdwjidx2;
 613     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 614     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 615     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 616     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 617     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 618     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 619     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 620     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 621     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 622     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 623     real             velec,felec,velecsum,facel,crf,krf,krf2;
 624     real             *charge;
 625
 626     x                = xx[0];
 627     f                = ff[0];
 628
 629     nri              = nlist->nri;
 630     iinr             = nlist->iinr;
 631     jindex           = nlist->jindex;
 632     jjnr             = nlist->jjnr;
 633     shiftidx         = nlist->shift;
 634     gid              = nlist->gid;
 635     shiftvec         = fr->shift_vec[0];
 636     fshift           = fr->fshift[0];
 637     facel            = fr->epsfac;
 638     charge           = mdatoms->chargeA;
 639     krf              = fr->ic->k_rf;
 640     krf2             = krf*2.0;
 641     crf              = fr->ic->c_rf;
 642
 643     /* Setup water-specific parameters */
 644     inr              = nlist->iinr[0];
 645     iq0              = facel*charge[inr+0];
 646     iq1              = facel*charge[inr+1];
 647     iq2              = facel*charge[inr+2];
 648
 649     jq0              = charge[inr+0];
 650     jq1              = charge[inr+1];
 651     jq2              = charge[inr+2];
 652     qq00             = iq0*jq0;
 653     qq01             = iq0*jq1;
 654     qq02             = iq0*jq2;
 655     qq10             = iq1*jq0;
 656     qq11             = iq1*jq1;
 657     qq12             = iq1*jq2;
 658     qq20             = iq2*jq0;
 659     qq21             = iq2*jq1;
 660     qq22             = iq2*jq2;
 661
 662     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 663     rcutoff          = fr->rcoulomb;
 664     rcutoff2         = rcutoff*rcutoff;
 665
 666     outeriter        = 0;
 667     inneriter        = 0;
 668
 669     /* Start outer loop over neighborlists */
 670     for(iidx=0; iidx<nri; iidx++)
 671     {
 672         /* Load shift vector for this list */
 673         i_shift_offset   = DIM*shiftidx[iidx];
 674         shX              = shiftvec[i_shift_offset+XX];
 675         shY              = shiftvec[i_shift_offset+YY];
 676         shZ              = shiftvec[i_shift_offset+ZZ];
 677
 678         /* Load limits for loop over neighbors */
 679         j_index_start    = jindex[iidx];
 680         j_index_end      = jindex[iidx+1];
 681
 682         /* Get outer coordinate index */
 683         inr              = iinr[iidx];
 684         i_coord_offset   = DIM*inr;
 685
 686         /* Load i particle coords and add shift vector */
 687         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 688         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 689         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 690         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 691         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 692         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 693         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 694         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 695         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 696
 697         fix0             = 0.0;
 698         fiy0             = 0.0;
 699         fiz0             = 0.0;
 700         fix1             = 0.0;
 701         fiy1             = 0.0;
 702         fiz1             = 0.0;
 703         fix2             = 0.0;
 704         fiy2             = 0.0;
 705         fiz2             = 0.0;
 706
 707         /* Start inner kernel loop */
 708         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 709         {
 710             /* Get j neighbor index, and coordinate index */
 711             jnr              = jjnr[jidx];
 712             j_coord_offset   = DIM*jnr;
 713
 714             /* load j atom coordinates */
 715             jx0              = x[j_coord_offset+DIM*0+XX];
 716             jy0              = x[j_coord_offset+DIM*0+YY];
 717             jz0              = x[j_coord_offset+DIM*0+ZZ];
 718             jx1              = x[j_coord_offset+DIM*1+XX];
 719             jy1              = x[j_coord_offset+DIM*1+YY];
 720             jz1              = x[j_coord_offset+DIM*1+ZZ];
 721             jx2              = x[j_coord_offset+DIM*2+XX];
 722             jy2              = x[j_coord_offset+DIM*2+YY];
 723             jz2              = x[j_coord_offset+DIM*2+ZZ];
 724
 725             /* Calculate displacement vector */
 726             dx00             = ix0 - jx0;
 727             dy00             = iy0 - jy0;
 728             dz00             = iz0 - jz0;
 729             dx01             = ix0 - jx1;
 730             dy01             = iy0 - jy1;
 731             dz01             = iz0 - jz1;
 732             dx02             = ix0 - jx2;
 733             dy02             = iy0 - jy2;
 734             dz02             = iz0 - jz2;
 735             dx10             = ix1 - jx0;
 736             dy10             = iy1 - jy0;
 737             dz10             = iz1 - jz0;
 738             dx11             = ix1 - jx1;
 739             dy11             = iy1 - jy1;
 740             dz11             = iz1 - jz1;
 741             dx12             = ix1 - jx2;
 742             dy12             = iy1 - jy2;
 743             dz12             = iz1 - jz2;
 744             dx20             = ix2 - jx0;
 745             dy20             = iy2 - jy0;
 746             dz20             = iz2 - jz0;
 747             dx21             = ix2 - jx1;
 748             dy21             = iy2 - jy1;
 749             dz21             = iz2 - jz1;
 750             dx22             = ix2 - jx2;
 751             dy22             = iy2 - jy2;
 752             dz22             = iz2 - jz2;
 753
 754             /* Calculate squared distance and things based on it */
 755             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 756             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 757             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 758             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 759             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 760             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 761             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 762             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 763             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 764
 765             rinv00           = gmx_invsqrt(rsq00);
 766             rinv01           = gmx_invsqrt(rsq01);
 767             rinv02           = gmx_invsqrt(rsq02);
 768             rinv10           = gmx_invsqrt(rsq10);
 769             rinv11           = gmx_invsqrt(rsq11);
 770             rinv12           = gmx_invsqrt(rsq12);
 771             rinv20           = gmx_invsqrt(rsq20);
 772             rinv21           = gmx_invsqrt(rsq21);
 773             rinv22           = gmx_invsqrt(rsq22);
 774
 775             rinvsq00         = rinv00*rinv00;
 776             rinvsq01         = rinv01*rinv01;
 777             rinvsq02         = rinv02*rinv02;
 778             rinvsq10         = rinv10*rinv10;
 779             rinvsq11         = rinv11*rinv11;
 780             rinvsq12         = rinv12*rinv12;
 781             rinvsq20         = rinv20*rinv20;
 782             rinvsq21         = rinv21*rinv21;
 783             rinvsq22         = rinv22*rinv22;
 784
 785             /**************************
 786              * CALCULATE INTERACTIONS *
 787              **************************/
 788
 789             if (rsq00<rcutoff2)
 790             {
 791
 792             /* REACTION-FIELD ELECTROSTATICS */
 793             felec            = qq00*(rinv00*rinvsq00-krf2);
 794
 795             fscal            = felec;
 796
 797             /* Calculate temporary vectorial force */
 798             tx               = fscal*dx00;
 799             ty               = fscal*dy00;
 800             tz               = fscal*dz00;
 801
 802             /* Update vectorial force */
 803             fix0            += tx;
 804             fiy0            += ty;
 805             fiz0            += tz;
 806             f[j_coord_offset+DIM*0+XX] -= tx;
 807             f[j_coord_offset+DIM*0+YY] -= ty;
 808             f[j_coord_offset+DIM*0+ZZ] -= tz;
 809
 810             }
 811
 812             /**************************
 813              * CALCULATE INTERACTIONS *
 814              **************************/
 815
 816             if (rsq01<rcutoff2)
 817             {
 818
 819             /* REACTION-FIELD ELECTROSTATICS */
 820             felec            = qq01*(rinv01*rinvsq01-krf2);
 821
 822             fscal            = felec;
 823
 824             /* Calculate temporary vectorial force */
 825             tx               = fscal*dx01;
 826             ty               = fscal*dy01;
 827             tz               = fscal*dz01;
 828
 829             /* Update vectorial force */
 830             fix0            += tx;
 831             fiy0            += ty;
 832             fiz0            += tz;
 833             f[j_coord_offset+DIM*1+XX] -= tx;
 834             f[j_coord_offset+DIM*1+YY] -= ty;
 835             f[j_coord_offset+DIM*1+ZZ] -= tz;
 836
 837             }
 838
 839             /**************************
 840              * CALCULATE INTERACTIONS *
 841              **************************/
 842
 843             if (rsq02<rcutoff2)
 844             {
 845
 846             /* REACTION-FIELD ELECTROSTATICS */
 847             felec            = qq02*(rinv02*rinvsq02-krf2);
 848
 849             fscal            = felec;
 850
 851             /* Calculate temporary vectorial force */
 852             tx               = fscal*dx02;
 853             ty               = fscal*dy02;
 854             tz               = fscal*dz02;
 855
 856             /* Update vectorial force */
 857             fix0            += tx;
 858             fiy0            += ty;
 859             fiz0            += tz;
 860             f[j_coord_offset+DIM*2+XX] -= tx;
 861             f[j_coord_offset+DIM*2+YY] -= ty;
 862             f[j_coord_offset+DIM*2+ZZ] -= tz;
 863
 864             }
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             if (rsq10<rcutoff2)
 871             {
 872
 873             /* REACTION-FIELD ELECTROSTATICS */
 874             felec            = qq10*(rinv10*rinvsq10-krf2);
 875
 876             fscal            = felec;
 877
 878             /* Calculate temporary vectorial force */
 879             tx               = fscal*dx10;
 880             ty               = fscal*dy10;
 881             tz               = fscal*dz10;
 882
 883             /* Update vectorial force */
 884             fix1            += tx;
 885             fiy1            += ty;
 886             fiz1            += tz;
 887             f[j_coord_offset+DIM*0+XX] -= tx;
 888             f[j_coord_offset+DIM*0+YY] -= ty;
 889             f[j_coord_offset+DIM*0+ZZ] -= tz;
 890
 891             }
 892
 893             /**************************
 894              * CALCULATE INTERACTIONS *
 895              **************************/
 896
 897             if (rsq11<rcutoff2)
 898             {
 899
 900             /* REACTION-FIELD ELECTROSTATICS */
 901             felec            = qq11*(rinv11*rinvsq11-krf2);
 902
 903             fscal            = felec;
 904
 905             /* Calculate temporary vectorial force */
 906             tx               = fscal*dx11;
 907             ty               = fscal*dy11;
 908             tz               = fscal*dz11;
 909
 910             /* Update vectorial force */
 911             fix1            += tx;
 912             fiy1            += ty;
 913             fiz1            += tz;
 914             f[j_coord_offset+DIM*1+XX] -= tx;
 915             f[j_coord_offset+DIM*1+YY] -= ty;
 916             f[j_coord_offset+DIM*1+ZZ] -= tz;
 917
 918             }
 919
 920             /**************************
 921              * CALCULATE INTERACTIONS *
 922              **************************/
 923
 924             if (rsq12<rcutoff2)
 925             {
 926
 927             /* REACTION-FIELD ELECTROSTATICS */
 928             felec            = qq12*(rinv12*rinvsq12-krf2);
 929
 930             fscal            = felec;
 931
 932             /* Calculate temporary vectorial force */
 933             tx               = fscal*dx12;
 934             ty               = fscal*dy12;
 935             tz               = fscal*dz12;
 936
 937             /* Update vectorial force */
 938             fix1            += tx;
 939             fiy1            += ty;
 940             fiz1            += tz;
 941             f[j_coord_offset+DIM*2+XX] -= tx;
 942             f[j_coord_offset+DIM*2+YY] -= ty;
 943             f[j_coord_offset+DIM*2+ZZ] -= tz;
 944
 945             }
 946
 947             /**************************
 948              * CALCULATE INTERACTIONS *
 949              **************************/
 950
 951             if (rsq20<rcutoff2)
 952             {
 953
 954             /* REACTION-FIELD ELECTROSTATICS */
 955             felec            = qq20*(rinv20*rinvsq20-krf2);
 956
 957             fscal            = felec;
 958
 959             /* Calculate temporary vectorial force */
 960             tx               = fscal*dx20;
 961             ty               = fscal*dy20;
 962             tz               = fscal*dz20;
 963
 964             /* Update vectorial force */
 965             fix2            += tx;
 966             fiy2            += ty;
 967             fiz2            += tz;
 968             f[j_coord_offset+DIM*0+XX] -= tx;
 969             f[j_coord_offset+DIM*0+YY] -= ty;
 970             f[j_coord_offset+DIM*0+ZZ] -= tz;
 971
 972             }
 973
 974             /**************************
 975              * CALCULATE INTERACTIONS *
 976              **************************/
 977
 978             if (rsq21<rcutoff2)
 979             {
 980
 981             /* REACTION-FIELD ELECTROSTATICS */
 982             felec            = qq21*(rinv21*rinvsq21-krf2);
 983
 984             fscal            = felec;
 985
 986             /* Calculate temporary vectorial force */
 987             tx               = fscal*dx21;
 988             ty               = fscal*dy21;
 989             tz               = fscal*dz21;
 990
 991             /* Update vectorial force */
 992             fix2            += tx;
 993             fiy2            += ty;
 994             fiz2            += tz;
 995             f[j_coord_offset+DIM*1+XX] -= tx;
 996             f[j_coord_offset+DIM*1+YY] -= ty;
 997             f[j_coord_offset+DIM*1+ZZ] -= tz;
 998
 999             }
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             if (rsq22<rcutoff2)
1006             {
1007
1008             /* REACTION-FIELD ELECTROSTATICS */
1009             felec            = qq22*(rinv22*rinvsq22-krf2);
1010
1011             fscal            = felec;
1012
1013             /* Calculate temporary vectorial force */
1014             tx               = fscal*dx22;
1015             ty               = fscal*dy22;
1016             tz               = fscal*dz22;
1017
1018             /* Update vectorial force */
1019             fix2            += tx;
1020             fiy2            += ty;
1021             fiz2            += tz;
1022             f[j_coord_offset+DIM*2+XX] -= tx;
1023             f[j_coord_offset+DIM*2+YY] -= ty;
1024             f[j_coord_offset+DIM*2+ZZ] -= tz;
1025
1026             }
1027
1028             /* Inner loop uses 234 flops */
1029         }
1030         /* End of innermost loop */
1031
1032         tx = ty = tz = 0;
1033         f[i_coord_offset+DIM*0+XX] += fix0;
1034         f[i_coord_offset+DIM*0+YY] += fiy0;
1035         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1036         tx                         += fix0;
1037         ty                         += fiy0;
1038         tz                         += fiz0;
1039         f[i_coord_offset+DIM*1+XX] += fix1;
1040         f[i_coord_offset+DIM*1+YY] += fiy1;
1041         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1042         tx                         += fix1;
1043         ty                         += fiy1;
1044         tz                         += fiz1;
1045         f[i_coord_offset+DIM*2+XX] += fix2;
1046         f[i_coord_offset+DIM*2+YY] += fiy2;
1047         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1048         tx                         += fix2;
1049         ty                         += fiy2;
1050         tz                         += fiz2;
1051         fshift[i_shift_offset+XX]  += tx;
1052         fshift[i_shift_offset+YY]  += ty;
1053         fshift[i_shift_offset+ZZ]  += tz;
1054
1055         /* Increment number of inner iterations */
1056         inneriter                  += j_index_end - j_index_start;
1057
1058         /* Outer loop uses 30 flops */
1059     }
1060
1061     /* Increment number of outer iterations */
1062     outeriter        += nri;
1063
1064     /* Update outer/inner flops */
1065
1066     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*234);
1067 }