src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwNone_GeomW4W4_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            None
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset1;
  57     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  58     int              vdwioffset2;
  59     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  60     int              vdwioffset3;
  61     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  62     int              vdwjidx1;
  63     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  64     int              vdwjidx2;
  65     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  66     int              vdwjidx3;
  67     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  68     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  69     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  70     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  71     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  72     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  73     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  74     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  75     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  76     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79
  80     x                = xx[0];
  81     f                = ff[0];
  82
  83     nri              = nlist->nri;
  84     iinr             = nlist->iinr;
  85     jindex           = nlist->jindex;
  86     jjnr             = nlist->jjnr;
  87     shiftidx         = nlist->shift;
  88     gid              = nlist->gid;
  89     shiftvec         = fr->shift_vec[0];
  90     fshift           = fr->fshift[0];
  91     facel            = fr->epsfac;
  92     charge           = mdatoms->chargeA;
  93     krf              = fr->ic->k_rf;
  94     krf2             = krf*2.0;
  95     crf              = fr->ic->c_rf;
  96
  97     /* Setup water-specific parameters */
  98     inr              = nlist->iinr[0];
  99     iq1              = facel*charge[inr+1];
 100     iq2              = facel*charge[inr+2];
 101     iq3              = facel*charge[inr+3];
 102
 103     jq1              = charge[inr+1];
 104     jq2              = charge[inr+2];
 105     jq3              = charge[inr+3];
 106     qq11             = iq1*jq1;
 107     qq12             = iq1*jq2;
 108     qq13             = iq1*jq3;
 109     qq21             = iq2*jq1;
 110     qq22             = iq2*jq2;
 111     qq23             = iq2*jq3;
 112     qq31             = iq3*jq1;
 113     qq32             = iq3*jq2;
 114     qq33             = iq3*jq3;
 115
 116     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 117     rcutoff          = fr->rcoulomb;
 118     rcutoff2         = rcutoff*rcutoff;
 119
 120     outeriter        = 0;
 121     inneriter        = 0;
 122
 123     /* Start outer loop over neighborlists */
 124     for(iidx=0; iidx<nri; iidx++)
 125     {
 126         /* Load shift vector for this list */
 127         i_shift_offset   = DIM*shiftidx[iidx];
 128         shX              = shiftvec[i_shift_offset+XX];
 129         shY              = shiftvec[i_shift_offset+YY];
 130         shZ              = shiftvec[i_shift_offset+ZZ];
 131
 132         /* Load limits for loop over neighbors */
 133         j_index_start    = jindex[iidx];
 134         j_index_end      = jindex[iidx+1];
 135
 136         /* Get outer coordinate index */
 137         inr              = iinr[iidx];
 138         i_coord_offset   = DIM*inr;
 139
 140         /* Load i particle coords and add shift vector */
 141         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 142         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 143         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 144         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 145         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 146         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 147         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 148         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 149         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 150
 151         fix1             = 0.0;
 152         fiy1             = 0.0;
 153         fiz1             = 0.0;
 154         fix2             = 0.0;
 155         fiy2             = 0.0;
 156         fiz2             = 0.0;
 157         fix3             = 0.0;
 158         fiy3             = 0.0;
 159         fiz3             = 0.0;
 160
 161         /* Reset potential sums */
 162         velecsum         = 0.0;
 163
 164         /* Start inner kernel loop */
 165         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 166         {
 167             /* Get j neighbor index, and coordinate index */
 168             jnr              = jjnr[jidx];
 169             j_coord_offset   = DIM*jnr;
 170
 171             /* load j atom coordinates */
 172             jx1              = x[j_coord_offset+DIM*1+XX];
 173             jy1              = x[j_coord_offset+DIM*1+YY];
 174             jz1              = x[j_coord_offset+DIM*1+ZZ];
 175             jx2              = x[j_coord_offset+DIM*2+XX];
 176             jy2              = x[j_coord_offset+DIM*2+YY];
 177             jz2              = x[j_coord_offset+DIM*2+ZZ];
 178             jx3              = x[j_coord_offset+DIM*3+XX];
 179             jy3              = x[j_coord_offset+DIM*3+YY];
 180             jz3              = x[j_coord_offset+DIM*3+ZZ];
 181
 182             /* Calculate displacement vector */
 183             dx11             = ix1 - jx1;
 184             dy11             = iy1 - jy1;
 185             dz11             = iz1 - jz1;
 186             dx12             = ix1 - jx2;
 187             dy12             = iy1 - jy2;
 188             dz12             = iz1 - jz2;
 189             dx13             = ix1 - jx3;
 190             dy13             = iy1 - jy3;
 191             dz13             = iz1 - jz3;
 192             dx21             = ix2 - jx1;
 193             dy21             = iy2 - jy1;
 194             dz21             = iz2 - jz1;
 195             dx22             = ix2 - jx2;
 196             dy22             = iy2 - jy2;
 197             dz22             = iz2 - jz2;
 198             dx23             = ix2 - jx3;
 199             dy23             = iy2 - jy3;
 200             dz23             = iz2 - jz3;
 201             dx31             = ix3 - jx1;
 202             dy31             = iy3 - jy1;
 203             dz31             = iz3 - jz1;
 204             dx32             = ix3 - jx2;
 205             dy32             = iy3 - jy2;
 206             dz32             = iz3 - jz2;
 207             dx33             = ix3 - jx3;
 208             dy33             = iy3 - jy3;
 209             dz33             = iz3 - jz3;
 210
 211             /* Calculate squared distance and things based on it */
 212             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 213             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 214             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 215             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 216             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 217             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 218             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 219             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 220             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 221
 222             rinv11           = gmx_invsqrt(rsq11);
 223             rinv12           = gmx_invsqrt(rsq12);
 224             rinv13           = gmx_invsqrt(rsq13);
 225             rinv21           = gmx_invsqrt(rsq21);
 226             rinv22           = gmx_invsqrt(rsq22);
 227             rinv23           = gmx_invsqrt(rsq23);
 228             rinv31           = gmx_invsqrt(rsq31);
 229             rinv32           = gmx_invsqrt(rsq32);
 230             rinv33           = gmx_invsqrt(rsq33);
 231
 232             rinvsq11         = rinv11*rinv11;
 233             rinvsq12         = rinv12*rinv12;
 234             rinvsq13         = rinv13*rinv13;
 235             rinvsq21         = rinv21*rinv21;
 236             rinvsq22         = rinv22*rinv22;
 237             rinvsq23         = rinv23*rinv23;
 238             rinvsq31         = rinv31*rinv31;
 239             rinvsq32         = rinv32*rinv32;
 240             rinvsq33         = rinv33*rinv33;
 241
 242             /**************************
 243              * CALCULATE INTERACTIONS *
 244              **************************/
 245
 246             if (rsq11<rcutoff2)
 247             {
 248
 249             /* REACTION-FIELD ELECTROSTATICS */
 250             velec            = qq11*(rinv11+krf*rsq11-crf);
 251             felec            = qq11*(rinv11*rinvsq11-krf2);
 252
 253             /* Update potential sums from outer loop */
 254             velecsum        += velec;
 255
 256             fscal            = felec;
 257
 258             /* Calculate temporary vectorial force */
 259             tx               = fscal*dx11;
 260             ty               = fscal*dy11;
 261             tz               = fscal*dz11;
 262
 263             /* Update vectorial force */
 264             fix1            += tx;
 265             fiy1            += ty;
 266             fiz1            += tz;
 267             f[j_coord_offset+DIM*1+XX] -= tx;
 268             f[j_coord_offset+DIM*1+YY] -= ty;
 269             f[j_coord_offset+DIM*1+ZZ] -= tz;
 270
 271             }
 272
 273             /**************************
 274              * CALCULATE INTERACTIONS *
 275              **************************/
 276
 277             if (rsq12<rcutoff2)
 278             {
 279
 280             /* REACTION-FIELD ELECTROSTATICS */
 281             velec            = qq12*(rinv12+krf*rsq12-crf);
 282             felec            = qq12*(rinv12*rinvsq12-krf2);
 283
 284             /* Update potential sums from outer loop */
 285             velecsum        += velec;
 286
 287             fscal            = felec;
 288
 289             /* Calculate temporary vectorial force */
 290             tx               = fscal*dx12;
 291             ty               = fscal*dy12;
 292             tz               = fscal*dz12;
 293
 294             /* Update vectorial force */
 295             fix1            += tx;
 296             fiy1            += ty;
 297             fiz1            += tz;
 298             f[j_coord_offset+DIM*2+XX] -= tx;
 299             f[j_coord_offset+DIM*2+YY] -= ty;
 300             f[j_coord_offset+DIM*2+ZZ] -= tz;
 301
 302             }
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             if (rsq13<rcutoff2)
 309             {
 310
 311             /* REACTION-FIELD ELECTROSTATICS */
 312             velec            = qq13*(rinv13+krf*rsq13-crf);
 313             felec            = qq13*(rinv13*rinvsq13-krf2);
 314
 315             /* Update potential sums from outer loop */
 316             velecsum        += velec;
 317
 318             fscal            = felec;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = fscal*dx13;
 322             ty               = fscal*dy13;
 323             tz               = fscal*dz13;
 324
 325             /* Update vectorial force */
 326             fix1            += tx;
 327             fiy1            += ty;
 328             fiz1            += tz;
 329             f[j_coord_offset+DIM*3+XX] -= tx;
 330             f[j_coord_offset+DIM*3+YY] -= ty;
 331             f[j_coord_offset+DIM*3+ZZ] -= tz;
 332
 333             }
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             if (rsq21<rcutoff2)
 340             {
 341
 342             /* REACTION-FIELD ELECTROSTATICS */
 343             velec            = qq21*(rinv21+krf*rsq21-crf);
 344             felec            = qq21*(rinv21*rinvsq21-krf2);
 345
 346             /* Update potential sums from outer loop */
 347             velecsum        += velec;
 348
 349             fscal            = felec;
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = fscal*dx21;
 353             ty               = fscal*dy21;
 354             tz               = fscal*dz21;
 355
 356             /* Update vectorial force */
 357             fix2            += tx;
 358             fiy2            += ty;
 359             fiz2            += tz;
 360             f[j_coord_offset+DIM*1+XX] -= tx;
 361             f[j_coord_offset+DIM*1+YY] -= ty;
 362             f[j_coord_offset+DIM*1+ZZ] -= tz;
 363
 364             }
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             if (rsq22<rcutoff2)
 371             {
 372
 373             /* REACTION-FIELD ELECTROSTATICS */
 374             velec            = qq22*(rinv22+krf*rsq22-crf);
 375             felec            = qq22*(rinv22*rinvsq22-krf2);
 376
 377             /* Update potential sums from outer loop */
 378             velecsum        += velec;
 379
 380             fscal            = felec;
 381
 382             /* Calculate temporary vectorial force */
 383             tx               = fscal*dx22;
 384             ty               = fscal*dy22;
 385             tz               = fscal*dz22;
 386
 387             /* Update vectorial force */
 388             fix2            += tx;
 389             fiy2            += ty;
 390             fiz2            += tz;
 391             f[j_coord_offset+DIM*2+XX] -= tx;
 392             f[j_coord_offset+DIM*2+YY] -= ty;
 393             f[j_coord_offset+DIM*2+ZZ] -= tz;
 394
 395             }
 396
 397             /**************************
 398              * CALCULATE INTERACTIONS *
 399              **************************/
 400
 401             if (rsq23<rcutoff2)
 402             {
 403
 404             /* REACTION-FIELD ELECTROSTATICS */
 405             velec            = qq23*(rinv23+krf*rsq23-crf);
 406             felec            = qq23*(rinv23*rinvsq23-krf2);
 407
 408             /* Update potential sums from outer loop */
 409             velecsum        += velec;
 410
 411             fscal            = felec;
 412
 413             /* Calculate temporary vectorial force */
 414             tx               = fscal*dx23;
 415             ty               = fscal*dy23;
 416             tz               = fscal*dz23;
 417
 418             /* Update vectorial force */
 419             fix2            += tx;
 420             fiy2            += ty;
 421             fiz2            += tz;
 422             f[j_coord_offset+DIM*3+XX] -= tx;
 423             f[j_coord_offset+DIM*3+YY] -= ty;
 424             f[j_coord_offset+DIM*3+ZZ] -= tz;
 425
 426             }
 427
 428             /**************************
 429              * CALCULATE INTERACTIONS *
 430              **************************/
 431
 432             if (rsq31<rcutoff2)
 433             {
 434
 435             /* REACTION-FIELD ELECTROSTATICS */
 436             velec            = qq31*(rinv31+krf*rsq31-crf);
 437             felec            = qq31*(rinv31*rinvsq31-krf2);
 438
 439             /* Update potential sums from outer loop */
 440             velecsum        += velec;
 441
 442             fscal            = felec;
 443
 444             /* Calculate temporary vectorial force */
 445             tx               = fscal*dx31;
 446             ty               = fscal*dy31;
 447             tz               = fscal*dz31;
 448
 449             /* Update vectorial force */
 450             fix3            += tx;
 451             fiy3            += ty;
 452             fiz3            += tz;
 453             f[j_coord_offset+DIM*1+XX] -= tx;
 454             f[j_coord_offset+DIM*1+YY] -= ty;
 455             f[j_coord_offset+DIM*1+ZZ] -= tz;
 456
 457             }
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             if (rsq32<rcutoff2)
 464             {
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = qq32*(rinv32+krf*rsq32-crf);
 468             felec            = qq32*(rinv32*rinvsq32-krf2);
 469
 470             /* Update potential sums from outer loop */
 471             velecsum        += velec;
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = fscal*dx32;
 477             ty               = fscal*dy32;
 478             tz               = fscal*dz32;
 479
 480             /* Update vectorial force */
 481             fix3            += tx;
 482             fiy3            += ty;
 483             fiz3            += tz;
 484             f[j_coord_offset+DIM*2+XX] -= tx;
 485             f[j_coord_offset+DIM*2+YY] -= ty;
 486             f[j_coord_offset+DIM*2+ZZ] -= tz;
 487
 488             }
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             if (rsq33<rcutoff2)
 495             {
 496
 497             /* REACTION-FIELD ELECTROSTATICS */
 498             velec            = qq33*(rinv33+krf*rsq33-crf);
 499             felec            = qq33*(rinv33*rinvsq33-krf2);
 500
 501             /* Update potential sums from outer loop */
 502             velecsum        += velec;
 503
 504             fscal            = felec;
 505
 506             /* Calculate temporary vectorial force */
 507             tx               = fscal*dx33;
 508             ty               = fscal*dy33;
 509             tz               = fscal*dz33;
 510
 511             /* Update vectorial force */
 512             fix3            += tx;
 513             fiy3            += ty;
 514             fiz3            += tz;
 515             f[j_coord_offset+DIM*3+XX] -= tx;
 516             f[j_coord_offset+DIM*3+YY] -= ty;
 517             f[j_coord_offset+DIM*3+ZZ] -= tz;
 518
 519             }
 520
 521             /* Inner loop uses 279 flops */
 522         }
 523         /* End of innermost loop */
 524
 525         tx = ty = tz = 0;
 526         f[i_coord_offset+DIM*1+XX] += fix1;
 527         f[i_coord_offset+DIM*1+YY] += fiy1;
 528         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 529         tx                         += fix1;
 530         ty                         += fiy1;
 531         tz                         += fiz1;
 532         f[i_coord_offset+DIM*2+XX] += fix2;
 533         f[i_coord_offset+DIM*2+YY] += fiy2;
 534         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 535         tx                         += fix2;
 536         ty                         += fiy2;
 537         tz                         += fiz2;
 538         f[i_coord_offset+DIM*3+XX] += fix3;
 539         f[i_coord_offset+DIM*3+YY] += fiy3;
 540         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 541         tx                         += fix3;
 542         ty                         += fiy3;
 543         tz                         += fiz3;
 544         fshift[i_shift_offset+XX]  += tx;
 545         fshift[i_shift_offset+YY]  += ty;
 546         fshift[i_shift_offset+ZZ]  += tz;
 547
 548         ggid                        = gid[iidx];
 549         /* Update potential energies */
 550         kernel_data->energygrp_elec[ggid] += velecsum;
 551
 552         /* Increment number of inner iterations */
 553         inneriter                  += j_index_end - j_index_start;
 554
 555         /* Outer loop uses 31 flops */
 556     }
 557
 558     /* Increment number of outer iterations */
 559     outeriter        += nri;
 560
 561     /* Update outer/inner flops */
 562
 563     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*31 + inneriter*279);
 564 }
 565 /*
 566  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_c
 567  * Electrostatics interaction: ReactionField
 568  * VdW interaction:            None
 569  * Geometry:                   Water4-Water4
 570  * Calculate force/pot:        Force
 571  */
 572 void
 573 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_c
 574                     (t_nblist * gmx_restrict                nlist,
 575                      rvec * gmx_restrict                    xx,
 576                      rvec * gmx_restrict                    ff,
 577                      t_forcerec * gmx_restrict              fr,
 578                      t_mdatoms * gmx_restrict               mdatoms,
 579                      nb_kernel_data_t * gmx_restrict        kernel_data,
 580                      t_nrnb * gmx_restrict                  nrnb)
 581 {
 582     int              i_shift_offset,i_coord_offset,j_coord_offset;
 583     int              j_index_start,j_index_end;
 584     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 585     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 586     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 587     real             *shiftvec,*fshift,*x,*f;
 588     int              vdwioffset1;
 589     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 590     int              vdwioffset2;
 591     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 592     int              vdwioffset3;
 593     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 594     int              vdwjidx1;
 595     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 596     int              vdwjidx2;
 597     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 598     int              vdwjidx3;
 599     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 600     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 601     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 602     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 603     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 604     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 605     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 606     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 607     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 608     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 609     real             velec,felec,velecsum,facel,crf,krf,krf2;
 610     real             *charge;
 611
 612     x                = xx[0];
 613     f                = ff[0];
 614
 615     nri              = nlist->nri;
 616     iinr             = nlist->iinr;
 617     jindex           = nlist->jindex;
 618     jjnr             = nlist->jjnr;
 619     shiftidx         = nlist->shift;
 620     gid              = nlist->gid;
 621     shiftvec         = fr->shift_vec[0];
 622     fshift           = fr->fshift[0];
 623     facel            = fr->epsfac;
 624     charge           = mdatoms->chargeA;
 625     krf              = fr->ic->k_rf;
 626     krf2             = krf*2.0;
 627     crf              = fr->ic->c_rf;
 628
 629     /* Setup water-specific parameters */
 630     inr              = nlist->iinr[0];
 631     iq1              = facel*charge[inr+1];
 632     iq2              = facel*charge[inr+2];
 633     iq3              = facel*charge[inr+3];
 634
 635     jq1              = charge[inr+1];
 636     jq2              = charge[inr+2];
 637     jq3              = charge[inr+3];
 638     qq11             = iq1*jq1;
 639     qq12             = iq1*jq2;
 640     qq13             = iq1*jq3;
 641     qq21             = iq2*jq1;
 642     qq22             = iq2*jq2;
 643     qq23             = iq2*jq3;
 644     qq31             = iq3*jq1;
 645     qq32             = iq3*jq2;
 646     qq33             = iq3*jq3;
 647
 648     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 649     rcutoff          = fr->rcoulomb;
 650     rcutoff2         = rcutoff*rcutoff;
 651
 652     outeriter        = 0;
 653     inneriter        = 0;
 654
 655     /* Start outer loop over neighborlists */
 656     for(iidx=0; iidx<nri; iidx++)
 657     {
 658         /* Load shift vector for this list */
 659         i_shift_offset   = DIM*shiftidx[iidx];
 660         shX              = shiftvec[i_shift_offset+XX];
 661         shY              = shiftvec[i_shift_offset+YY];
 662         shZ              = shiftvec[i_shift_offset+ZZ];
 663
 664         /* Load limits for loop over neighbors */
 665         j_index_start    = jindex[iidx];
 666         j_index_end      = jindex[iidx+1];
 667
 668         /* Get outer coordinate index */
 669         inr              = iinr[iidx];
 670         i_coord_offset   = DIM*inr;
 671
 672         /* Load i particle coords and add shift vector */
 673         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 674         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 675         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 676         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 677         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 678         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 679         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 680         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 681         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 682
 683         fix1             = 0.0;
 684         fiy1             = 0.0;
 685         fiz1             = 0.0;
 686         fix2             = 0.0;
 687         fiy2             = 0.0;
 688         fiz2             = 0.0;
 689         fix3             = 0.0;
 690         fiy3             = 0.0;
 691         fiz3             = 0.0;
 692
 693         /* Start inner kernel loop */
 694         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 695         {
 696             /* Get j neighbor index, and coordinate index */
 697             jnr              = jjnr[jidx];
 698             j_coord_offset   = DIM*jnr;
 699
 700             /* load j atom coordinates */
 701             jx1              = x[j_coord_offset+DIM*1+XX];
 702             jy1              = x[j_coord_offset+DIM*1+YY];
 703             jz1              = x[j_coord_offset+DIM*1+ZZ];
 704             jx2              = x[j_coord_offset+DIM*2+XX];
 705             jy2              = x[j_coord_offset+DIM*2+YY];
 706             jz2              = x[j_coord_offset+DIM*2+ZZ];
 707             jx3              = x[j_coord_offset+DIM*3+XX];
 708             jy3              = x[j_coord_offset+DIM*3+YY];
 709             jz3              = x[j_coord_offset+DIM*3+ZZ];
 710
 711             /* Calculate displacement vector */
 712             dx11             = ix1 - jx1;
 713             dy11             = iy1 - jy1;
 714             dz11             = iz1 - jz1;
 715             dx12             = ix1 - jx2;
 716             dy12             = iy1 - jy2;
 717             dz12             = iz1 - jz2;
 718             dx13             = ix1 - jx3;
 719             dy13             = iy1 - jy3;
 720             dz13             = iz1 - jz3;
 721             dx21             = ix2 - jx1;
 722             dy21             = iy2 - jy1;
 723             dz21             = iz2 - jz1;
 724             dx22             = ix2 - jx2;
 725             dy22             = iy2 - jy2;
 726             dz22             = iz2 - jz2;
 727             dx23             = ix2 - jx3;
 728             dy23             = iy2 - jy3;
 729             dz23             = iz2 - jz3;
 730             dx31             = ix3 - jx1;
 731             dy31             = iy3 - jy1;
 732             dz31             = iz3 - jz1;
 733             dx32             = ix3 - jx2;
 734             dy32             = iy3 - jy2;
 735             dz32             = iz3 - jz2;
 736             dx33             = ix3 - jx3;
 737             dy33             = iy3 - jy3;
 738             dz33             = iz3 - jz3;
 739
 740             /* Calculate squared distance and things based on it */
 741             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 742             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 743             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 744             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 745             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 746             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 747             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 748             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 749             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 750
 751             rinv11           = gmx_invsqrt(rsq11);
 752             rinv12           = gmx_invsqrt(rsq12);
 753             rinv13           = gmx_invsqrt(rsq13);
 754             rinv21           = gmx_invsqrt(rsq21);
 755             rinv22           = gmx_invsqrt(rsq22);
 756             rinv23           = gmx_invsqrt(rsq23);
 757             rinv31           = gmx_invsqrt(rsq31);
 758             rinv32           = gmx_invsqrt(rsq32);
 759             rinv33           = gmx_invsqrt(rsq33);
 760
 761             rinvsq11         = rinv11*rinv11;
 762             rinvsq12         = rinv12*rinv12;
 763             rinvsq13         = rinv13*rinv13;
 764             rinvsq21         = rinv21*rinv21;
 765             rinvsq22         = rinv22*rinv22;
 766             rinvsq23         = rinv23*rinv23;
 767             rinvsq31         = rinv31*rinv31;
 768             rinvsq32         = rinv32*rinv32;
 769             rinvsq33         = rinv33*rinv33;
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             if (rsq11<rcutoff2)
 776             {
 777
 778             /* REACTION-FIELD ELECTROSTATICS */
 779             felec            = qq11*(rinv11*rinvsq11-krf2);
 780
 781             fscal            = felec;
 782
 783             /* Calculate temporary vectorial force */
 784             tx               = fscal*dx11;
 785             ty               = fscal*dy11;
 786             tz               = fscal*dz11;
 787
 788             /* Update vectorial force */
 789             fix1            += tx;
 790             fiy1            += ty;
 791             fiz1            += tz;
 792             f[j_coord_offset+DIM*1+XX] -= tx;
 793             f[j_coord_offset+DIM*1+YY] -= ty;
 794             f[j_coord_offset+DIM*1+ZZ] -= tz;
 795
 796             }
 797
 798             /**************************
 799              * CALCULATE INTERACTIONS *
 800              **************************/
 801
 802             if (rsq12<rcutoff2)
 803             {
 804
 805             /* REACTION-FIELD ELECTROSTATICS */
 806             felec            = qq12*(rinv12*rinvsq12-krf2);
 807
 808             fscal            = felec;
 809
 810             /* Calculate temporary vectorial force */
 811             tx               = fscal*dx12;
 812             ty               = fscal*dy12;
 813             tz               = fscal*dz12;
 814
 815             /* Update vectorial force */
 816             fix1            += tx;
 817             fiy1            += ty;
 818             fiz1            += tz;
 819             f[j_coord_offset+DIM*2+XX] -= tx;
 820             f[j_coord_offset+DIM*2+YY] -= ty;
 821             f[j_coord_offset+DIM*2+ZZ] -= tz;
 822
 823             }
 824
 825             /**************************
 826              * CALCULATE INTERACTIONS *
 827              **************************/
 828
 829             if (rsq13<rcutoff2)
 830             {
 831
 832             /* REACTION-FIELD ELECTROSTATICS */
 833             felec            = qq13*(rinv13*rinvsq13-krf2);
 834
 835             fscal            = felec;
 836
 837             /* Calculate temporary vectorial force */
 838             tx               = fscal*dx13;
 839             ty               = fscal*dy13;
 840             tz               = fscal*dz13;
 841
 842             /* Update vectorial force */
 843             fix1            += tx;
 844             fiy1            += ty;
 845             fiz1            += tz;
 846             f[j_coord_offset+DIM*3+XX] -= tx;
 847             f[j_coord_offset+DIM*3+YY] -= ty;
 848             f[j_coord_offset+DIM*3+ZZ] -= tz;
 849
 850             }
 851
 852             /**************************
 853              * CALCULATE INTERACTIONS *
 854              **************************/
 855
 856             if (rsq21<rcutoff2)
 857             {
 858
 859             /* REACTION-FIELD ELECTROSTATICS */
 860             felec            = qq21*(rinv21*rinvsq21-krf2);
 861
 862             fscal            = felec;
 863
 864             /* Calculate temporary vectorial force */
 865             tx               = fscal*dx21;
 866             ty               = fscal*dy21;
 867             tz               = fscal*dz21;
 868
 869             /* Update vectorial force */
 870             fix2            += tx;
 871             fiy2            += ty;
 872             fiz2            += tz;
 873             f[j_coord_offset+DIM*1+XX] -= tx;
 874             f[j_coord_offset+DIM*1+YY] -= ty;
 875             f[j_coord_offset+DIM*1+ZZ] -= tz;
 876
 877             }
 878
 879             /**************************
 880              * CALCULATE INTERACTIONS *
 881              **************************/
 882
 883             if (rsq22<rcutoff2)
 884             {
 885
 886             /* REACTION-FIELD ELECTROSTATICS */
 887             felec            = qq22*(rinv22*rinvsq22-krf2);
 888
 889             fscal            = felec;
 890
 891             /* Calculate temporary vectorial force */
 892             tx               = fscal*dx22;
 893             ty               = fscal*dy22;
 894             tz               = fscal*dz22;
 895
 896             /* Update vectorial force */
 897             fix2            += tx;
 898             fiy2            += ty;
 899             fiz2            += tz;
 900             f[j_coord_offset+DIM*2+XX] -= tx;
 901             f[j_coord_offset+DIM*2+YY] -= ty;
 902             f[j_coord_offset+DIM*2+ZZ] -= tz;
 903
 904             }
 905
 906             /**************************
 907              * CALCULATE INTERACTIONS *
 908              **************************/
 909
 910             if (rsq23<rcutoff2)
 911             {
 912
 913             /* REACTION-FIELD ELECTROSTATICS */
 914             felec            = qq23*(rinv23*rinvsq23-krf2);
 915
 916             fscal            = felec;
 917
 918             /* Calculate temporary vectorial force */
 919             tx               = fscal*dx23;
 920             ty               = fscal*dy23;
 921             tz               = fscal*dz23;
 922
 923             /* Update vectorial force */
 924             fix2            += tx;
 925             fiy2            += ty;
 926             fiz2            += tz;
 927             f[j_coord_offset+DIM*3+XX] -= tx;
 928             f[j_coord_offset+DIM*3+YY] -= ty;
 929             f[j_coord_offset+DIM*3+ZZ] -= tz;
 930
 931             }
 932
 933             /**************************
 934              * CALCULATE INTERACTIONS *
 935              **************************/
 936
 937             if (rsq31<rcutoff2)
 938             {
 939
 940             /* REACTION-FIELD ELECTROSTATICS */
 941             felec            = qq31*(rinv31*rinvsq31-krf2);
 942
 943             fscal            = felec;
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = fscal*dx31;
 947             ty               = fscal*dy31;
 948             tz               = fscal*dz31;
 949
 950             /* Update vectorial force */
 951             fix3            += tx;
 952             fiy3            += ty;
 953             fiz3            += tz;
 954             f[j_coord_offset+DIM*1+XX] -= tx;
 955             f[j_coord_offset+DIM*1+YY] -= ty;
 956             f[j_coord_offset+DIM*1+ZZ] -= tz;
 957
 958             }
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             if (rsq32<rcutoff2)
 965             {
 966
 967             /* REACTION-FIELD ELECTROSTATICS */
 968             felec            = qq32*(rinv32*rinvsq32-krf2);
 969
 970             fscal            = felec;
 971
 972             /* Calculate temporary vectorial force */
 973             tx               = fscal*dx32;
 974             ty               = fscal*dy32;
 975             tz               = fscal*dz32;
 976
 977             /* Update vectorial force */
 978             fix3            += tx;
 979             fiy3            += ty;
 980             fiz3            += tz;
 981             f[j_coord_offset+DIM*2+XX] -= tx;
 982             f[j_coord_offset+DIM*2+YY] -= ty;
 983             f[j_coord_offset+DIM*2+ZZ] -= tz;
 984
 985             }
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             if (rsq33<rcutoff2)
 992             {
 993
 994             /* REACTION-FIELD ELECTROSTATICS */
 995             felec            = qq33*(rinv33*rinvsq33-krf2);
 996
 997             fscal            = felec;
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = fscal*dx33;
1001             ty               = fscal*dy33;
1002             tz               = fscal*dz33;
1003
1004             /* Update vectorial force */
1005             fix3            += tx;
1006             fiy3            += ty;
1007             fiz3            += tz;
1008             f[j_coord_offset+DIM*3+XX] -= tx;
1009             f[j_coord_offset+DIM*3+YY] -= ty;
1010             f[j_coord_offset+DIM*3+ZZ] -= tz;
1011
1012             }
1013
1014             /* Inner loop uses 234 flops */
1015         }
1016         /* End of innermost loop */
1017
1018         tx = ty = tz = 0;
1019         f[i_coord_offset+DIM*1+XX] += fix1;
1020         f[i_coord_offset+DIM*1+YY] += fiy1;
1021         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1022         tx                         += fix1;
1023         ty                         += fiy1;
1024         tz                         += fiz1;
1025         f[i_coord_offset+DIM*2+XX] += fix2;
1026         f[i_coord_offset+DIM*2+YY] += fiy2;
1027         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1028         tx                         += fix2;
1029         ty                         += fiy2;
1030         tz                         += fiz2;
1031         f[i_coord_offset+DIM*3+XX] += fix3;
1032         f[i_coord_offset+DIM*3+YY] += fiy3;
1033         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1034         tx                         += fix3;
1035         ty                         += fiy3;
1036         tz                         += fiz3;
1037         fshift[i_shift_offset+XX]  += tx;
1038         fshift[i_shift_offset+YY]  += ty;
1039         fshift[i_shift_offset+ZZ]  += tz;
1040
1041         /* Increment number of inner iterations */
1042         inneriter                  += j_index_end - j_index_start;
1043
1044         /* Outer loop uses 30 flops */
1045     }
1046
1047     /* Increment number of outer iterations */
1048     outeriter        += nri;
1049
1050     /* Update outer/inner flops */
1051
1052     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*30 + inneriter*234);
1053 }