src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwNone_GeomW4W4_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_ElecRFCut_VdwNone_GeomW4W4_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            None
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_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              vdwioffset1;
  71     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  72     int              vdwioffset2;
  73     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  74     int              vdwioffset3;
  75     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  76     int              vdwjidx1;
  77     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  78     int              vdwjidx2;
  79     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  80     int              vdwjidx3;
  81     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  82     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  83     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  84     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  85     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  86     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  87     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  88     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  89     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  90     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  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     iq1              = facel*charge[inr+1];
 114     iq2              = facel*charge[inr+2];
 115     iq3              = facel*charge[inr+3];
 116
 117     jq1              = charge[inr+1];
 118     jq2              = charge[inr+2];
 119     jq3              = charge[inr+3];
 120     qq11             = iq1*jq1;
 121     qq12             = iq1*jq2;
 122     qq13             = iq1*jq3;
 123     qq21             = iq2*jq1;
 124     qq22             = iq2*jq2;
 125     qq23             = iq2*jq3;
 126     qq31             = iq3*jq1;
 127     qq32             = iq3*jq2;
 128     qq33             = iq3*jq3;
 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         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 156         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 157         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 158         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 159         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 160         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 161         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 162         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 163         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 164
 165         fix1             = 0.0;
 166         fiy1             = 0.0;
 167         fiz1             = 0.0;
 168         fix2             = 0.0;
 169         fiy2             = 0.0;
 170         fiz2             = 0.0;
 171         fix3             = 0.0;
 172         fiy3             = 0.0;
 173         fiz3             = 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             jx1              = x[j_coord_offset+DIM*1+XX];
 187             jy1              = x[j_coord_offset+DIM*1+YY];
 188             jz1              = x[j_coord_offset+DIM*1+ZZ];
 189             jx2              = x[j_coord_offset+DIM*2+XX];
 190             jy2              = x[j_coord_offset+DIM*2+YY];
 191             jz2              = x[j_coord_offset+DIM*2+ZZ];
 192             jx3              = x[j_coord_offset+DIM*3+XX];
 193             jy3              = x[j_coord_offset+DIM*3+YY];
 194             jz3              = x[j_coord_offset+DIM*3+ZZ];
 195
 196             /* Calculate displacement vector */
 197             dx11             = ix1 - jx1;
 198             dy11             = iy1 - jy1;
 199             dz11             = iz1 - jz1;
 200             dx12             = ix1 - jx2;
 201             dy12             = iy1 - jy2;
 202             dz12             = iz1 - jz2;
 203             dx13             = ix1 - jx3;
 204             dy13             = iy1 - jy3;
 205             dz13             = iz1 - jz3;
 206             dx21             = ix2 - jx1;
 207             dy21             = iy2 - jy1;
 208             dz21             = iz2 - jz1;
 209             dx22             = ix2 - jx2;
 210             dy22             = iy2 - jy2;
 211             dz22             = iz2 - jz2;
 212             dx23             = ix2 - jx3;
 213             dy23             = iy2 - jy3;
 214             dz23             = iz2 - jz3;
 215             dx31             = ix3 - jx1;
 216             dy31             = iy3 - jy1;
 217             dz31             = iz3 - jz1;
 218             dx32             = ix3 - jx2;
 219             dy32             = iy3 - jy2;
 220             dz32             = iz3 - jz2;
 221             dx33             = ix3 - jx3;
 222             dy33             = iy3 - jy3;
 223             dz33             = iz3 - jz3;
 224
 225             /* Calculate squared distance and things based on it */
 226             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 227             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 228             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 229             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 230             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 231             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 232             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 233             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 234             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 235
 236             rinv11           = gmx_invsqrt(rsq11);
 237             rinv12           = gmx_invsqrt(rsq12);
 238             rinv13           = gmx_invsqrt(rsq13);
 239             rinv21           = gmx_invsqrt(rsq21);
 240             rinv22           = gmx_invsqrt(rsq22);
 241             rinv23           = gmx_invsqrt(rsq23);
 242             rinv31           = gmx_invsqrt(rsq31);
 243             rinv32           = gmx_invsqrt(rsq32);
 244             rinv33           = gmx_invsqrt(rsq33);
 245
 246             rinvsq11         = rinv11*rinv11;
 247             rinvsq12         = rinv12*rinv12;
 248             rinvsq13         = rinv13*rinv13;
 249             rinvsq21         = rinv21*rinv21;
 250             rinvsq22         = rinv22*rinv22;
 251             rinvsq23         = rinv23*rinv23;
 252             rinvsq31         = rinv31*rinv31;
 253             rinvsq32         = rinv32*rinv32;
 254             rinvsq33         = rinv33*rinv33;
 255
 256             /**************************
 257              * CALCULATE INTERACTIONS *
 258              **************************/
 259
 260             if (rsq11<rcutoff2)
 261             {
 262
 263             /* REACTION-FIELD ELECTROSTATICS */
 264             velec            = qq11*(rinv11+krf*rsq11-crf);
 265             felec            = qq11*(rinv11*rinvsq11-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*dx11;
 274             ty               = fscal*dy11;
 275             tz               = fscal*dz11;
 276
 277             /* Update vectorial force */
 278             fix1            += tx;
 279             fiy1            += ty;
 280             fiz1            += tz;
 281             f[j_coord_offset+DIM*1+XX] -= tx;
 282             f[j_coord_offset+DIM*1+YY] -= ty;
 283             f[j_coord_offset+DIM*1+ZZ] -= tz;
 284
 285             }
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             if (rsq12<rcutoff2)
 292             {
 293
 294             /* REACTION-FIELD ELECTROSTATICS */
 295             velec            = qq12*(rinv12+krf*rsq12-crf);
 296             felec            = qq12*(rinv12*rinvsq12-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*dx12;
 305             ty               = fscal*dy12;
 306             tz               = fscal*dz12;
 307
 308             /* Update vectorial force */
 309             fix1            += tx;
 310             fiy1            += ty;
 311             fiz1            += tz;
 312             f[j_coord_offset+DIM*2+XX] -= tx;
 313             f[j_coord_offset+DIM*2+YY] -= ty;
 314             f[j_coord_offset+DIM*2+ZZ] -= tz;
 315
 316             }
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             if (rsq13<rcutoff2)
 323             {
 324
 325             /* REACTION-FIELD ELECTROSTATICS */
 326             velec            = qq13*(rinv13+krf*rsq13-crf);
 327             felec            = qq13*(rinv13*rinvsq13-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*dx13;
 336             ty               = fscal*dy13;
 337             tz               = fscal*dz13;
 338
 339             /* Update vectorial force */
 340             fix1            += tx;
 341             fiy1            += ty;
 342             fiz1            += tz;
 343             f[j_coord_offset+DIM*3+XX] -= tx;
 344             f[j_coord_offset+DIM*3+YY] -= ty;
 345             f[j_coord_offset+DIM*3+ZZ] -= tz;
 346
 347             }
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             if (rsq21<rcutoff2)
 354             {
 355
 356             /* REACTION-FIELD ELECTROSTATICS */
 357             velec            = qq21*(rinv21+krf*rsq21-crf);
 358             felec            = qq21*(rinv21*rinvsq21-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*dx21;
 367             ty               = fscal*dy21;
 368             tz               = fscal*dz21;
 369
 370             /* Update vectorial force */
 371             fix2            += tx;
 372             fiy2            += ty;
 373             fiz2            += tz;
 374             f[j_coord_offset+DIM*1+XX] -= tx;
 375             f[j_coord_offset+DIM*1+YY] -= ty;
 376             f[j_coord_offset+DIM*1+ZZ] -= tz;
 377
 378             }
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             if (rsq22<rcutoff2)
 385             {
 386
 387             /* REACTION-FIELD ELECTROSTATICS */
 388             velec            = qq22*(rinv22+krf*rsq22-crf);
 389             felec            = qq22*(rinv22*rinvsq22-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*dx22;
 398             ty               = fscal*dy22;
 399             tz               = fscal*dz22;
 400
 401             /* Update vectorial force */
 402             fix2            += tx;
 403             fiy2            += ty;
 404             fiz2            += tz;
 405             f[j_coord_offset+DIM*2+XX] -= tx;
 406             f[j_coord_offset+DIM*2+YY] -= ty;
 407             f[j_coord_offset+DIM*2+ZZ] -= tz;
 408
 409             }
 410
 411             /**************************
 412              * CALCULATE INTERACTIONS *
 413              **************************/
 414
 415             if (rsq23<rcutoff2)
 416             {
 417
 418             /* REACTION-FIELD ELECTROSTATICS */
 419             velec            = qq23*(rinv23+krf*rsq23-crf);
 420             felec            = qq23*(rinv23*rinvsq23-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*dx23;
 429             ty               = fscal*dy23;
 430             tz               = fscal*dz23;
 431
 432             /* Update vectorial force */
 433             fix2            += tx;
 434             fiy2            += ty;
 435             fiz2            += tz;
 436             f[j_coord_offset+DIM*3+XX] -= tx;
 437             f[j_coord_offset+DIM*3+YY] -= ty;
 438             f[j_coord_offset+DIM*3+ZZ] -= tz;
 439
 440             }
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             if (rsq31<rcutoff2)
 447             {
 448
 449             /* REACTION-FIELD ELECTROSTATICS */
 450             velec            = qq31*(rinv31+krf*rsq31-crf);
 451             felec            = qq31*(rinv31*rinvsq31-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*dx31;
 460             ty               = fscal*dy31;
 461             tz               = fscal*dz31;
 462
 463             /* Update vectorial force */
 464             fix3            += tx;
 465             fiy3            += ty;
 466             fiz3            += tz;
 467             f[j_coord_offset+DIM*1+XX] -= tx;
 468             f[j_coord_offset+DIM*1+YY] -= ty;
 469             f[j_coord_offset+DIM*1+ZZ] -= tz;
 470
 471             }
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             if (rsq32<rcutoff2)
 478             {
 479
 480             /* REACTION-FIELD ELECTROSTATICS */
 481             velec            = qq32*(rinv32+krf*rsq32-crf);
 482             felec            = qq32*(rinv32*rinvsq32-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*dx32;
 491             ty               = fscal*dy32;
 492             tz               = fscal*dz32;
 493
 494             /* Update vectorial force */
 495             fix3            += tx;
 496             fiy3            += ty;
 497             fiz3            += tz;
 498             f[j_coord_offset+DIM*2+XX] -= tx;
 499             f[j_coord_offset+DIM*2+YY] -= ty;
 500             f[j_coord_offset+DIM*2+ZZ] -= tz;
 501
 502             }
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             if (rsq33<rcutoff2)
 509             {
 510
 511             /* REACTION-FIELD ELECTROSTATICS */
 512             velec            = qq33*(rinv33+krf*rsq33-crf);
 513             felec            = qq33*(rinv33*rinvsq33-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*dx33;
 522             ty               = fscal*dy33;
 523             tz               = fscal*dz33;
 524
 525             /* Update vectorial force */
 526             fix3            += tx;
 527             fiy3            += ty;
 528             fiz3            += tz;
 529             f[j_coord_offset+DIM*3+XX] -= tx;
 530             f[j_coord_offset+DIM*3+YY] -= ty;
 531             f[j_coord_offset+DIM*3+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*1+XX] += fix1;
 541         f[i_coord_offset+DIM*1+YY] += fiy1;
 542         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 543         tx                         += fix1;
 544         ty                         += fiy1;
 545         tz                         += fiz1;
 546         f[i_coord_offset+DIM*2+XX] += fix2;
 547         f[i_coord_offset+DIM*2+YY] += fiy2;
 548         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 549         tx                         += fix2;
 550         ty                         += fiy2;
 551         tz                         += fiz2;
 552         f[i_coord_offset+DIM*3+XX] += fix3;
 553         f[i_coord_offset+DIM*3+YY] += fiy3;
 554         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 555         tx                         += fix3;
 556         ty                         += fiy3;
 557         tz                         += fiz3;
 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_W4W4_VF,outeriter*31 + inneriter*279);
 578 }
 579 /*
 580  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_c
 581  * Electrostatics interaction: ReactionField
 582  * VdW interaction:            None
 583  * Geometry:                   Water4-Water4
 584  * Calculate force/pot:        Force
 585  */
 586 void
 587 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_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              vdwioffset1;
 603     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 604     int              vdwioffset2;
 605     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 606     int              vdwioffset3;
 607     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 608     int              vdwjidx1;
 609     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 610     int              vdwjidx2;
 611     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 612     int              vdwjidx3;
 613     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 614     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 615     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 616     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 617     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 618     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 619     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 620     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 621     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 622     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 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     iq1              = facel*charge[inr+1];
 646     iq2              = facel*charge[inr+2];
 647     iq3              = facel*charge[inr+3];
 648
 649     jq1              = charge[inr+1];
 650     jq2              = charge[inr+2];
 651     jq3              = charge[inr+3];
 652     qq11             = iq1*jq1;
 653     qq12             = iq1*jq2;
 654     qq13             = iq1*jq3;
 655     qq21             = iq2*jq1;
 656     qq22             = iq2*jq2;
 657     qq23             = iq2*jq3;
 658     qq31             = iq3*jq1;
 659     qq32             = iq3*jq2;
 660     qq33             = iq3*jq3;
 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         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 688         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 689         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 690         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 691         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 692         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 693         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 694         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 695         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 696
 697         fix1             = 0.0;
 698         fiy1             = 0.0;
 699         fiz1             = 0.0;
 700         fix2             = 0.0;
 701         fiy2             = 0.0;
 702         fiz2             = 0.0;
 703         fix3             = 0.0;
 704         fiy3             = 0.0;
 705         fiz3             = 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             jx1              = x[j_coord_offset+DIM*1+XX];
 716             jy1              = x[j_coord_offset+DIM*1+YY];
 717             jz1              = x[j_coord_offset+DIM*1+ZZ];
 718             jx2              = x[j_coord_offset+DIM*2+XX];
 719             jy2              = x[j_coord_offset+DIM*2+YY];
 720             jz2              = x[j_coord_offset+DIM*2+ZZ];
 721             jx3              = x[j_coord_offset+DIM*3+XX];
 722             jy3              = x[j_coord_offset+DIM*3+YY];
 723             jz3              = x[j_coord_offset+DIM*3+ZZ];
 724
 725             /* Calculate displacement vector */
 726             dx11             = ix1 - jx1;
 727             dy11             = iy1 - jy1;
 728             dz11             = iz1 - jz1;
 729             dx12             = ix1 - jx2;
 730             dy12             = iy1 - jy2;
 731             dz12             = iz1 - jz2;
 732             dx13             = ix1 - jx3;
 733             dy13             = iy1 - jy3;
 734             dz13             = iz1 - jz3;
 735             dx21             = ix2 - jx1;
 736             dy21             = iy2 - jy1;
 737             dz21             = iz2 - jz1;
 738             dx22             = ix2 - jx2;
 739             dy22             = iy2 - jy2;
 740             dz22             = iz2 - jz2;
 741             dx23             = ix2 - jx3;
 742             dy23             = iy2 - jy3;
 743             dz23             = iz2 - jz3;
 744             dx31             = ix3 - jx1;
 745             dy31             = iy3 - jy1;
 746             dz31             = iz3 - jz1;
 747             dx32             = ix3 - jx2;
 748             dy32             = iy3 - jy2;
 749             dz32             = iz3 - jz2;
 750             dx33             = ix3 - jx3;
 751             dy33             = iy3 - jy3;
 752             dz33             = iz3 - jz3;
 753
 754             /* Calculate squared distance and things based on it */
 755             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 756             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 757             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 758             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 759             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 760             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 761             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 762             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 763             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 764
 765             rinv11           = gmx_invsqrt(rsq11);
 766             rinv12           = gmx_invsqrt(rsq12);
 767             rinv13           = gmx_invsqrt(rsq13);
 768             rinv21           = gmx_invsqrt(rsq21);
 769             rinv22           = gmx_invsqrt(rsq22);
 770             rinv23           = gmx_invsqrt(rsq23);
 771             rinv31           = gmx_invsqrt(rsq31);
 772             rinv32           = gmx_invsqrt(rsq32);
 773             rinv33           = gmx_invsqrt(rsq33);
 774
 775             rinvsq11         = rinv11*rinv11;
 776             rinvsq12         = rinv12*rinv12;
 777             rinvsq13         = rinv13*rinv13;
 778             rinvsq21         = rinv21*rinv21;
 779             rinvsq22         = rinv22*rinv22;
 780             rinvsq23         = rinv23*rinv23;
 781             rinvsq31         = rinv31*rinv31;
 782             rinvsq32         = rinv32*rinv32;
 783             rinvsq33         = rinv33*rinv33;
 784
 785             /**************************
 786              * CALCULATE INTERACTIONS *
 787              **************************/
 788
 789             if (rsq11<rcutoff2)
 790             {
 791
 792             /* REACTION-FIELD ELECTROSTATICS */
 793             felec            = qq11*(rinv11*rinvsq11-krf2);
 794
 795             fscal            = felec;
 796
 797             /* Calculate temporary vectorial force */
 798             tx               = fscal*dx11;
 799             ty               = fscal*dy11;
 800             tz               = fscal*dz11;
 801
 802             /* Update vectorial force */
 803             fix1            += tx;
 804             fiy1            += ty;
 805             fiz1            += tz;
 806             f[j_coord_offset+DIM*1+XX] -= tx;
 807             f[j_coord_offset+DIM*1+YY] -= ty;
 808             f[j_coord_offset+DIM*1+ZZ] -= tz;
 809
 810             }
 811
 812             /**************************
 813              * CALCULATE INTERACTIONS *
 814              **************************/
 815
 816             if (rsq12<rcutoff2)
 817             {
 818
 819             /* REACTION-FIELD ELECTROSTATICS */
 820             felec            = qq12*(rinv12*rinvsq12-krf2);
 821
 822             fscal            = felec;
 823
 824             /* Calculate temporary vectorial force */
 825             tx               = fscal*dx12;
 826             ty               = fscal*dy12;
 827             tz               = fscal*dz12;
 828
 829             /* Update vectorial force */
 830             fix1            += tx;
 831             fiy1            += ty;
 832             fiz1            += tz;
 833             f[j_coord_offset+DIM*2+XX] -= tx;
 834             f[j_coord_offset+DIM*2+YY] -= ty;
 835             f[j_coord_offset+DIM*2+ZZ] -= tz;
 836
 837             }
 838
 839             /**************************
 840              * CALCULATE INTERACTIONS *
 841              **************************/
 842
 843             if (rsq13<rcutoff2)
 844             {
 845
 846             /* REACTION-FIELD ELECTROSTATICS */
 847             felec            = qq13*(rinv13*rinvsq13-krf2);
 848
 849             fscal            = felec;
 850
 851             /* Calculate temporary vectorial force */
 852             tx               = fscal*dx13;
 853             ty               = fscal*dy13;
 854             tz               = fscal*dz13;
 855
 856             /* Update vectorial force */
 857             fix1            += tx;
 858             fiy1            += ty;
 859             fiz1            += tz;
 860             f[j_coord_offset+DIM*3+XX] -= tx;
 861             f[j_coord_offset+DIM*3+YY] -= ty;
 862             f[j_coord_offset+DIM*3+ZZ] -= tz;
 863
 864             }
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             if (rsq21<rcutoff2)
 871             {
 872
 873             /* REACTION-FIELD ELECTROSTATICS */
 874             felec            = qq21*(rinv21*rinvsq21-krf2);
 875
 876             fscal            = felec;
 877
 878             /* Calculate temporary vectorial force */
 879             tx               = fscal*dx21;
 880             ty               = fscal*dy21;
 881             tz               = fscal*dz21;
 882
 883             /* Update vectorial force */
 884             fix2            += tx;
 885             fiy2            += ty;
 886             fiz2            += tz;
 887             f[j_coord_offset+DIM*1+XX] -= tx;
 888             f[j_coord_offset+DIM*1+YY] -= ty;
 889             f[j_coord_offset+DIM*1+ZZ] -= tz;
 890
 891             }
 892
 893             /**************************
 894              * CALCULATE INTERACTIONS *
 895              **************************/
 896
 897             if (rsq22<rcutoff2)
 898             {
 899
 900             /* REACTION-FIELD ELECTROSTATICS */
 901             felec            = qq22*(rinv22*rinvsq22-krf2);
 902
 903             fscal            = felec;
 904
 905             /* Calculate temporary vectorial force */
 906             tx               = fscal*dx22;
 907             ty               = fscal*dy22;
 908             tz               = fscal*dz22;
 909
 910             /* Update vectorial force */
 911             fix2            += tx;
 912             fiy2            += ty;
 913             fiz2            += tz;
 914             f[j_coord_offset+DIM*2+XX] -= tx;
 915             f[j_coord_offset+DIM*2+YY] -= ty;
 916             f[j_coord_offset+DIM*2+ZZ] -= tz;
 917
 918             }
 919
 920             /**************************
 921              * CALCULATE INTERACTIONS *
 922              **************************/
 923
 924             if (rsq23<rcutoff2)
 925             {
 926
 927             /* REACTION-FIELD ELECTROSTATICS */
 928             felec            = qq23*(rinv23*rinvsq23-krf2);
 929
 930             fscal            = felec;
 931
 932             /* Calculate temporary vectorial force */
 933             tx               = fscal*dx23;
 934             ty               = fscal*dy23;
 935             tz               = fscal*dz23;
 936
 937             /* Update vectorial force */
 938             fix2            += tx;
 939             fiy2            += ty;
 940             fiz2            += tz;
 941             f[j_coord_offset+DIM*3+XX] -= tx;
 942             f[j_coord_offset+DIM*3+YY] -= ty;
 943             f[j_coord_offset+DIM*3+ZZ] -= tz;
 944
 945             }
 946
 947             /**************************
 948              * CALCULATE INTERACTIONS *
 949              **************************/
 950
 951             if (rsq31<rcutoff2)
 952             {
 953
 954             /* REACTION-FIELD ELECTROSTATICS */
 955             felec            = qq31*(rinv31*rinvsq31-krf2);
 956
 957             fscal            = felec;
 958
 959             /* Calculate temporary vectorial force */
 960             tx               = fscal*dx31;
 961             ty               = fscal*dy31;
 962             tz               = fscal*dz31;
 963
 964             /* Update vectorial force */
 965             fix3            += tx;
 966             fiy3            += ty;
 967             fiz3            += tz;
 968             f[j_coord_offset+DIM*1+XX] -= tx;
 969             f[j_coord_offset+DIM*1+YY] -= ty;
 970             f[j_coord_offset+DIM*1+ZZ] -= tz;
 971
 972             }
 973
 974             /**************************
 975              * CALCULATE INTERACTIONS *
 976              **************************/
 977
 978             if (rsq32<rcutoff2)
 979             {
 980
 981             /* REACTION-FIELD ELECTROSTATICS */
 982             felec            = qq32*(rinv32*rinvsq32-krf2);
 983
 984             fscal            = felec;
 985
 986             /* Calculate temporary vectorial force */
 987             tx               = fscal*dx32;
 988             ty               = fscal*dy32;
 989             tz               = fscal*dz32;
 990
 991             /* Update vectorial force */
 992             fix3            += tx;
 993             fiy3            += ty;
 994             fiz3            += tz;
 995             f[j_coord_offset+DIM*2+XX] -= tx;
 996             f[j_coord_offset+DIM*2+YY] -= ty;
 997             f[j_coord_offset+DIM*2+ZZ] -= tz;
 998
 999             }
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             if (rsq33<rcutoff2)
1006             {
1007
1008             /* REACTION-FIELD ELECTROSTATICS */
1009             felec            = qq33*(rinv33*rinvsq33-krf2);
1010
1011             fscal            = felec;
1012
1013             /* Calculate temporary vectorial force */
1014             tx               = fscal*dx33;
1015             ty               = fscal*dy33;
1016             tz               = fscal*dz33;
1017
1018             /* Update vectorial force */
1019             fix3            += tx;
1020             fiy3            += ty;
1021             fiz3            += tz;
1022             f[j_coord_offset+DIM*3+XX] -= tx;
1023             f[j_coord_offset+DIM*3+YY] -= ty;
1024             f[j_coord_offset+DIM*3+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*1+XX] += fix1;
1034         f[i_coord_offset+DIM*1+YY] += fiy1;
1035         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1036         tx                         += fix1;
1037         ty                         += fiy1;
1038         tz                         += fiz1;
1039         f[i_coord_offset+DIM*2+XX] += fix2;
1040         f[i_coord_offset+DIM*2+YY] += fiy2;
1041         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1042         tx                         += fix2;
1043         ty                         += fiy2;
1044         tz                         += fiz2;
1045         f[i_coord_offset+DIM*3+XX] += fix3;
1046         f[i_coord_offset+DIM*3+YY] += fiy3;
1047         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1048         tx                         += fix3;
1049         ty                         += fiy3;
1050         tz                         += fiz3;
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_W4W4_F,outeriter*30 + inneriter*234);
1067 }