src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_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_ElecCoul_VdwNone_GeomW4W4_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            None
  37  * Geometry:                   Water4-Water4
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_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
  94     /* Setup water-specific parameters */
  95     inr              = nlist->iinr[0];
  96     iq1              = facel*charge[inr+1];
  97     iq2              = facel*charge[inr+2];
  98     iq3              = facel*charge[inr+3];
  99
 100     jq1              = charge[inr+1];
 101     jq2              = charge[inr+2];
 102     jq3              = charge[inr+3];
 103     qq11             = iq1*jq1;
 104     qq12             = iq1*jq2;
 105     qq13             = iq1*jq3;
 106     qq21             = iq2*jq1;
 107     qq22             = iq2*jq2;
 108     qq23             = iq2*jq3;
 109     qq31             = iq3*jq1;
 110     qq32             = iq3*jq2;
 111     qq33             = iq3*jq3;
 112
 113     outeriter        = 0;
 114     inneriter        = 0;
 115
 116     /* Start outer loop over neighborlists */
 117     for(iidx=0; iidx<nri; iidx++)
 118     {
 119         /* Load shift vector for this list */
 120         i_shift_offset   = DIM*shiftidx[iidx];
 121         shX              = shiftvec[i_shift_offset+XX];
 122         shY              = shiftvec[i_shift_offset+YY];
 123         shZ              = shiftvec[i_shift_offset+ZZ];
 124
 125         /* Load limits for loop over neighbors */
 126         j_index_start    = jindex[iidx];
 127         j_index_end      = jindex[iidx+1];
 128
 129         /* Get outer coordinate index */
 130         inr              = iinr[iidx];
 131         i_coord_offset   = DIM*inr;
 132
 133         /* Load i particle coords and add shift vector */
 134         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 135         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 136         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 137         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 138         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 139         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 140         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 141         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 142         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 143
 144         fix1             = 0.0;
 145         fiy1             = 0.0;
 146         fiz1             = 0.0;
 147         fix2             = 0.0;
 148         fiy2             = 0.0;
 149         fiz2             = 0.0;
 150         fix3             = 0.0;
 151         fiy3             = 0.0;
 152         fiz3             = 0.0;
 153
 154         /* Reset potential sums */
 155         velecsum         = 0.0;
 156
 157         /* Start inner kernel loop */
 158         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 159         {
 160             /* Get j neighbor index, and coordinate index */
 161             jnr              = jjnr[jidx];
 162             j_coord_offset   = DIM*jnr;
 163
 164             /* load j atom coordinates */
 165             jx1              = x[j_coord_offset+DIM*1+XX];
 166             jy1              = x[j_coord_offset+DIM*1+YY];
 167             jz1              = x[j_coord_offset+DIM*1+ZZ];
 168             jx2              = x[j_coord_offset+DIM*2+XX];
 169             jy2              = x[j_coord_offset+DIM*2+YY];
 170             jz2              = x[j_coord_offset+DIM*2+ZZ];
 171             jx3              = x[j_coord_offset+DIM*3+XX];
 172             jy3              = x[j_coord_offset+DIM*3+YY];
 173             jz3              = x[j_coord_offset+DIM*3+ZZ];
 174
 175             /* Calculate displacement vector */
 176             dx11             = ix1 - jx1;
 177             dy11             = iy1 - jy1;
 178             dz11             = iz1 - jz1;
 179             dx12             = ix1 - jx2;
 180             dy12             = iy1 - jy2;
 181             dz12             = iz1 - jz2;
 182             dx13             = ix1 - jx3;
 183             dy13             = iy1 - jy3;
 184             dz13             = iz1 - jz3;
 185             dx21             = ix2 - jx1;
 186             dy21             = iy2 - jy1;
 187             dz21             = iz2 - jz1;
 188             dx22             = ix2 - jx2;
 189             dy22             = iy2 - jy2;
 190             dz22             = iz2 - jz2;
 191             dx23             = ix2 - jx3;
 192             dy23             = iy2 - jy3;
 193             dz23             = iz2 - jz3;
 194             dx31             = ix3 - jx1;
 195             dy31             = iy3 - jy1;
 196             dz31             = iz3 - jz1;
 197             dx32             = ix3 - jx2;
 198             dy32             = iy3 - jy2;
 199             dz32             = iz3 - jz2;
 200             dx33             = ix3 - jx3;
 201             dy33             = iy3 - jy3;
 202             dz33             = iz3 - jz3;
 203
 204             /* Calculate squared distance and things based on it */
 205             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 206             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 207             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 208             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 209             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 210             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 211             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 212             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 213             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 214
 215             rinv11           = gmx_invsqrt(rsq11);
 216             rinv12           = gmx_invsqrt(rsq12);
 217             rinv13           = gmx_invsqrt(rsq13);
 218             rinv21           = gmx_invsqrt(rsq21);
 219             rinv22           = gmx_invsqrt(rsq22);
 220             rinv23           = gmx_invsqrt(rsq23);
 221             rinv31           = gmx_invsqrt(rsq31);
 222             rinv32           = gmx_invsqrt(rsq32);
 223             rinv33           = gmx_invsqrt(rsq33);
 224
 225             rinvsq11         = rinv11*rinv11;
 226             rinvsq12         = rinv12*rinv12;
 227             rinvsq13         = rinv13*rinv13;
 228             rinvsq21         = rinv21*rinv21;
 229             rinvsq22         = rinv22*rinv22;
 230             rinvsq23         = rinv23*rinv23;
 231             rinvsq31         = rinv31*rinv31;
 232             rinvsq32         = rinv32*rinv32;
 233             rinvsq33         = rinv33*rinv33;
 234
 235             /**************************
 236              * CALCULATE INTERACTIONS *
 237              **************************/
 238
 239             /* COULOMB ELECTROSTATICS */
 240             velec            = qq11*rinv11;
 241             felec            = velec*rinvsq11;
 242
 243             /* Update potential sums from outer loop */
 244             velecsum        += velec;
 245
 246             fscal            = felec;
 247
 248             /* Calculate temporary vectorial force */
 249             tx               = fscal*dx11;
 250             ty               = fscal*dy11;
 251             tz               = fscal*dz11;
 252
 253             /* Update vectorial force */
 254             fix1            += tx;
 255             fiy1            += ty;
 256             fiz1            += tz;
 257             f[j_coord_offset+DIM*1+XX] -= tx;
 258             f[j_coord_offset+DIM*1+YY] -= ty;
 259             f[j_coord_offset+DIM*1+ZZ] -= tz;
 260
 261             /**************************
 262              * CALCULATE INTERACTIONS *
 263              **************************/
 264
 265             /* COULOMB ELECTROSTATICS */
 266             velec            = qq12*rinv12;
 267             felec            = velec*rinvsq12;
 268
 269             /* Update potential sums from outer loop */
 270             velecsum        += velec;
 271
 272             fscal            = felec;
 273
 274             /* Calculate temporary vectorial force */
 275             tx               = fscal*dx12;
 276             ty               = fscal*dy12;
 277             tz               = fscal*dz12;
 278
 279             /* Update vectorial force */
 280             fix1            += tx;
 281             fiy1            += ty;
 282             fiz1            += tz;
 283             f[j_coord_offset+DIM*2+XX] -= tx;
 284             f[j_coord_offset+DIM*2+YY] -= ty;
 285             f[j_coord_offset+DIM*2+ZZ] -= tz;
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             /* COULOMB ELECTROSTATICS */
 292             velec            = qq13*rinv13;
 293             felec            = velec*rinvsq13;
 294
 295             /* Update potential sums from outer loop */
 296             velecsum        += velec;
 297
 298             fscal            = felec;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx13;
 302             ty               = fscal*dy13;
 303             tz               = fscal*dz13;
 304
 305             /* Update vectorial force */
 306             fix1            += tx;
 307             fiy1            += ty;
 308             fiz1            += tz;
 309             f[j_coord_offset+DIM*3+XX] -= tx;
 310             f[j_coord_offset+DIM*3+YY] -= ty;
 311             f[j_coord_offset+DIM*3+ZZ] -= tz;
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             /* COULOMB ELECTROSTATICS */
 318             velec            = qq21*rinv21;
 319             felec            = velec*rinvsq21;
 320
 321             /* Update potential sums from outer loop */
 322             velecsum        += velec;
 323
 324             fscal            = felec;
 325
 326             /* Calculate temporary vectorial force */
 327             tx               = fscal*dx21;
 328             ty               = fscal*dy21;
 329             tz               = fscal*dz21;
 330
 331             /* Update vectorial force */
 332             fix2            += tx;
 333             fiy2            += ty;
 334             fiz2            += tz;
 335             f[j_coord_offset+DIM*1+XX] -= tx;
 336             f[j_coord_offset+DIM*1+YY] -= ty;
 337             f[j_coord_offset+DIM*1+ZZ] -= tz;
 338
 339             /**************************
 340              * CALCULATE INTERACTIONS *
 341              **************************/
 342
 343             /* COULOMB ELECTROSTATICS */
 344             velec            = qq22*rinv22;
 345             felec            = velec*rinvsq22;
 346
 347             /* Update potential sums from outer loop */
 348             velecsum        += velec;
 349
 350             fscal            = felec;
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = fscal*dx22;
 354             ty               = fscal*dy22;
 355             tz               = fscal*dz22;
 356
 357             /* Update vectorial force */
 358             fix2            += tx;
 359             fiy2            += ty;
 360             fiz2            += tz;
 361             f[j_coord_offset+DIM*2+XX] -= tx;
 362             f[j_coord_offset+DIM*2+YY] -= ty;
 363             f[j_coord_offset+DIM*2+ZZ] -= tz;
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             /* COULOMB ELECTROSTATICS */
 370             velec            = qq23*rinv23;
 371             felec            = velec*rinvsq23;
 372
 373             /* Update potential sums from outer loop */
 374             velecsum        += velec;
 375
 376             fscal            = felec;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = fscal*dx23;
 380             ty               = fscal*dy23;
 381             tz               = fscal*dz23;
 382
 383             /* Update vectorial force */
 384             fix2            += tx;
 385             fiy2            += ty;
 386             fiz2            += tz;
 387             f[j_coord_offset+DIM*3+XX] -= tx;
 388             f[j_coord_offset+DIM*3+YY] -= ty;
 389             f[j_coord_offset+DIM*3+ZZ] -= tz;
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             /* COULOMB ELECTROSTATICS */
 396             velec            = qq31*rinv31;
 397             felec            = velec*rinvsq31;
 398
 399             /* Update potential sums from outer loop */
 400             velecsum        += velec;
 401
 402             fscal            = felec;
 403
 404             /* Calculate temporary vectorial force */
 405             tx               = fscal*dx31;
 406             ty               = fscal*dy31;
 407             tz               = fscal*dz31;
 408
 409             /* Update vectorial force */
 410             fix3            += tx;
 411             fiy3            += ty;
 412             fiz3            += tz;
 413             f[j_coord_offset+DIM*1+XX] -= tx;
 414             f[j_coord_offset+DIM*1+YY] -= ty;
 415             f[j_coord_offset+DIM*1+ZZ] -= tz;
 416
 417             /**************************
 418              * CALCULATE INTERACTIONS *
 419              **************************/
 420
 421             /* COULOMB ELECTROSTATICS */
 422             velec            = qq32*rinv32;
 423             felec            = velec*rinvsq32;
 424
 425             /* Update potential sums from outer loop */
 426             velecsum        += velec;
 427
 428             fscal            = felec;
 429
 430             /* Calculate temporary vectorial force */
 431             tx               = fscal*dx32;
 432             ty               = fscal*dy32;
 433             tz               = fscal*dz32;
 434
 435             /* Update vectorial force */
 436             fix3            += tx;
 437             fiy3            += ty;
 438             fiz3            += tz;
 439             f[j_coord_offset+DIM*2+XX] -= tx;
 440             f[j_coord_offset+DIM*2+YY] -= ty;
 441             f[j_coord_offset+DIM*2+ZZ] -= tz;
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             /* COULOMB ELECTROSTATICS */
 448             velec            = qq33*rinv33;
 449             felec            = velec*rinvsq33;
 450
 451             /* Update potential sums from outer loop */
 452             velecsum        += velec;
 453
 454             fscal            = felec;
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = fscal*dx33;
 458             ty               = fscal*dy33;
 459             tz               = fscal*dz33;
 460
 461             /* Update vectorial force */
 462             fix3            += tx;
 463             fiy3            += ty;
 464             fiz3            += tz;
 465             f[j_coord_offset+DIM*3+XX] -= tx;
 466             f[j_coord_offset+DIM*3+YY] -= ty;
 467             f[j_coord_offset+DIM*3+ZZ] -= tz;
 468
 469             /* Inner loop uses 243 flops */
 470         }
 471         /* End of innermost loop */
 472
 473         tx = ty = tz = 0;
 474         f[i_coord_offset+DIM*1+XX] += fix1;
 475         f[i_coord_offset+DIM*1+YY] += fiy1;
 476         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 477         tx                         += fix1;
 478         ty                         += fiy1;
 479         tz                         += fiz1;
 480         f[i_coord_offset+DIM*2+XX] += fix2;
 481         f[i_coord_offset+DIM*2+YY] += fiy2;
 482         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 483         tx                         += fix2;
 484         ty                         += fiy2;
 485         tz                         += fiz2;
 486         f[i_coord_offset+DIM*3+XX] += fix3;
 487         f[i_coord_offset+DIM*3+YY] += fiy3;
 488         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 489         tx                         += fix3;
 490         ty                         += fiy3;
 491         tz                         += fiz3;
 492         fshift[i_shift_offset+XX]  += tx;
 493         fshift[i_shift_offset+YY]  += ty;
 494         fshift[i_shift_offset+ZZ]  += tz;
 495
 496         ggid                        = gid[iidx];
 497         /* Update potential energies */
 498         kernel_data->energygrp_elec[ggid] += velecsum;
 499
 500         /* Increment number of inner iterations */
 501         inneriter                  += j_index_end - j_index_start;
 502
 503         /* Outer loop uses 31 flops */
 504     }
 505
 506     /* Increment number of outer iterations */
 507     outeriter        += nri;
 508
 509     /* Update outer/inner flops */
 510
 511     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*31 + inneriter*243);
 512 }
 513 /*
 514  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_c
 515  * Electrostatics interaction: Coulomb
 516  * VdW interaction:            None
 517  * Geometry:                   Water4-Water4
 518  * Calculate force/pot:        Force
 519  */
 520 void
 521 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_c
 522                     (t_nblist * gmx_restrict                nlist,
 523                      rvec * gmx_restrict                    xx,
 524                      rvec * gmx_restrict                    ff,
 525                      t_forcerec * gmx_restrict              fr,
 526                      t_mdatoms * gmx_restrict               mdatoms,
 527                      nb_kernel_data_t * gmx_restrict        kernel_data,
 528                      t_nrnb * gmx_restrict                  nrnb)
 529 {
 530     int              i_shift_offset,i_coord_offset,j_coord_offset;
 531     int              j_index_start,j_index_end;
 532     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 533     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 534     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 535     real             *shiftvec,*fshift,*x,*f;
 536     int              vdwioffset1;
 537     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 538     int              vdwioffset2;
 539     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 540     int              vdwioffset3;
 541     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 542     int              vdwjidx1;
 543     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 544     int              vdwjidx2;
 545     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 546     int              vdwjidx3;
 547     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 548     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 549     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 550     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 551     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 552     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 553     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 554     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 555     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 556     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 557     real             velec,felec,velecsum,facel,crf,krf,krf2;
 558     real             *charge;
 559
 560     x                = xx[0];
 561     f                = ff[0];
 562
 563     nri              = nlist->nri;
 564     iinr             = nlist->iinr;
 565     jindex           = nlist->jindex;
 566     jjnr             = nlist->jjnr;
 567     shiftidx         = nlist->shift;
 568     gid              = nlist->gid;
 569     shiftvec         = fr->shift_vec[0];
 570     fshift           = fr->fshift[0];
 571     facel            = fr->epsfac;
 572     charge           = mdatoms->chargeA;
 573
 574     /* Setup water-specific parameters */
 575     inr              = nlist->iinr[0];
 576     iq1              = facel*charge[inr+1];
 577     iq2              = facel*charge[inr+2];
 578     iq3              = facel*charge[inr+3];
 579
 580     jq1              = charge[inr+1];
 581     jq2              = charge[inr+2];
 582     jq3              = charge[inr+3];
 583     qq11             = iq1*jq1;
 584     qq12             = iq1*jq2;
 585     qq13             = iq1*jq3;
 586     qq21             = iq2*jq1;
 587     qq22             = iq2*jq2;
 588     qq23             = iq2*jq3;
 589     qq31             = iq3*jq1;
 590     qq32             = iq3*jq2;
 591     qq33             = iq3*jq3;
 592
 593     outeriter        = 0;
 594     inneriter        = 0;
 595
 596     /* Start outer loop over neighborlists */
 597     for(iidx=0; iidx<nri; iidx++)
 598     {
 599         /* Load shift vector for this list */
 600         i_shift_offset   = DIM*shiftidx[iidx];
 601         shX              = shiftvec[i_shift_offset+XX];
 602         shY              = shiftvec[i_shift_offset+YY];
 603         shZ              = shiftvec[i_shift_offset+ZZ];
 604
 605         /* Load limits for loop over neighbors */
 606         j_index_start    = jindex[iidx];
 607         j_index_end      = jindex[iidx+1];
 608
 609         /* Get outer coordinate index */
 610         inr              = iinr[iidx];
 611         i_coord_offset   = DIM*inr;
 612
 613         /* Load i particle coords and add shift vector */
 614         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 615         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 616         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 617         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 618         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 619         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 620         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 621         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 622         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 623
 624         fix1             = 0.0;
 625         fiy1             = 0.0;
 626         fiz1             = 0.0;
 627         fix2             = 0.0;
 628         fiy2             = 0.0;
 629         fiz2             = 0.0;
 630         fix3             = 0.0;
 631         fiy3             = 0.0;
 632         fiz3             = 0.0;
 633
 634         /* Start inner kernel loop */
 635         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 636         {
 637             /* Get j neighbor index, and coordinate index */
 638             jnr              = jjnr[jidx];
 639             j_coord_offset   = DIM*jnr;
 640
 641             /* load j atom coordinates */
 642             jx1              = x[j_coord_offset+DIM*1+XX];
 643             jy1              = x[j_coord_offset+DIM*1+YY];
 644             jz1              = x[j_coord_offset+DIM*1+ZZ];
 645             jx2              = x[j_coord_offset+DIM*2+XX];
 646             jy2              = x[j_coord_offset+DIM*2+YY];
 647             jz2              = x[j_coord_offset+DIM*2+ZZ];
 648             jx3              = x[j_coord_offset+DIM*3+XX];
 649             jy3              = x[j_coord_offset+DIM*3+YY];
 650             jz3              = x[j_coord_offset+DIM*3+ZZ];
 651
 652             /* Calculate displacement vector */
 653             dx11             = ix1 - jx1;
 654             dy11             = iy1 - jy1;
 655             dz11             = iz1 - jz1;
 656             dx12             = ix1 - jx2;
 657             dy12             = iy1 - jy2;
 658             dz12             = iz1 - jz2;
 659             dx13             = ix1 - jx3;
 660             dy13             = iy1 - jy3;
 661             dz13             = iz1 - jz3;
 662             dx21             = ix2 - jx1;
 663             dy21             = iy2 - jy1;
 664             dz21             = iz2 - jz1;
 665             dx22             = ix2 - jx2;
 666             dy22             = iy2 - jy2;
 667             dz22             = iz2 - jz2;
 668             dx23             = ix2 - jx3;
 669             dy23             = iy2 - jy3;
 670             dz23             = iz2 - jz3;
 671             dx31             = ix3 - jx1;
 672             dy31             = iy3 - jy1;
 673             dz31             = iz3 - jz1;
 674             dx32             = ix3 - jx2;
 675             dy32             = iy3 - jy2;
 676             dz32             = iz3 - jz2;
 677             dx33             = ix3 - jx3;
 678             dy33             = iy3 - jy3;
 679             dz33             = iz3 - jz3;
 680
 681             /* Calculate squared distance and things based on it */
 682             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 683             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 684             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 685             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 686             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 687             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 688             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 689             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 690             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 691
 692             rinv11           = gmx_invsqrt(rsq11);
 693             rinv12           = gmx_invsqrt(rsq12);
 694             rinv13           = gmx_invsqrt(rsq13);
 695             rinv21           = gmx_invsqrt(rsq21);
 696             rinv22           = gmx_invsqrt(rsq22);
 697             rinv23           = gmx_invsqrt(rsq23);
 698             rinv31           = gmx_invsqrt(rsq31);
 699             rinv32           = gmx_invsqrt(rsq32);
 700             rinv33           = gmx_invsqrt(rsq33);
 701
 702             rinvsq11         = rinv11*rinv11;
 703             rinvsq12         = rinv12*rinv12;
 704             rinvsq13         = rinv13*rinv13;
 705             rinvsq21         = rinv21*rinv21;
 706             rinvsq22         = rinv22*rinv22;
 707             rinvsq23         = rinv23*rinv23;
 708             rinvsq31         = rinv31*rinv31;
 709             rinvsq32         = rinv32*rinv32;
 710             rinvsq33         = rinv33*rinv33;
 711
 712             /**************************
 713              * CALCULATE INTERACTIONS *
 714              **************************/
 715
 716             /* COULOMB ELECTROSTATICS */
 717             velec            = qq11*rinv11;
 718             felec            = velec*rinvsq11;
 719
 720             fscal            = felec;
 721
 722             /* Calculate temporary vectorial force */
 723             tx               = fscal*dx11;
 724             ty               = fscal*dy11;
 725             tz               = fscal*dz11;
 726
 727             /* Update vectorial force */
 728             fix1            += tx;
 729             fiy1            += ty;
 730             fiz1            += tz;
 731             f[j_coord_offset+DIM*1+XX] -= tx;
 732             f[j_coord_offset+DIM*1+YY] -= ty;
 733             f[j_coord_offset+DIM*1+ZZ] -= tz;
 734
 735             /**************************
 736              * CALCULATE INTERACTIONS *
 737              **************************/
 738
 739             /* COULOMB ELECTROSTATICS */
 740             velec            = qq12*rinv12;
 741             felec            = velec*rinvsq12;
 742
 743             fscal            = felec;
 744
 745             /* Calculate temporary vectorial force */
 746             tx               = fscal*dx12;
 747             ty               = fscal*dy12;
 748             tz               = fscal*dz12;
 749
 750             /* Update vectorial force */
 751             fix1            += tx;
 752             fiy1            += ty;
 753             fiz1            += tz;
 754             f[j_coord_offset+DIM*2+XX] -= tx;
 755             f[j_coord_offset+DIM*2+YY] -= ty;
 756             f[j_coord_offset+DIM*2+ZZ] -= tz;
 757
 758             /**************************
 759              * CALCULATE INTERACTIONS *
 760              **************************/
 761
 762             /* COULOMB ELECTROSTATICS */
 763             velec            = qq13*rinv13;
 764             felec            = velec*rinvsq13;
 765
 766             fscal            = felec;
 767
 768             /* Calculate temporary vectorial force */
 769             tx               = fscal*dx13;
 770             ty               = fscal*dy13;
 771             tz               = fscal*dz13;
 772
 773             /* Update vectorial force */
 774             fix1            += tx;
 775             fiy1            += ty;
 776             fiz1            += tz;
 777             f[j_coord_offset+DIM*3+XX] -= tx;
 778             f[j_coord_offset+DIM*3+YY] -= ty;
 779             f[j_coord_offset+DIM*3+ZZ] -= tz;
 780
 781             /**************************
 782              * CALCULATE INTERACTIONS *
 783              **************************/
 784
 785             /* COULOMB ELECTROSTATICS */
 786             velec            = qq21*rinv21;
 787             felec            = velec*rinvsq21;
 788
 789             fscal            = felec;
 790
 791             /* Calculate temporary vectorial force */
 792             tx               = fscal*dx21;
 793             ty               = fscal*dy21;
 794             tz               = fscal*dz21;
 795
 796             /* Update vectorial force */
 797             fix2            += tx;
 798             fiy2            += ty;
 799             fiz2            += tz;
 800             f[j_coord_offset+DIM*1+XX] -= tx;
 801             f[j_coord_offset+DIM*1+YY] -= ty;
 802             f[j_coord_offset+DIM*1+ZZ] -= tz;
 803
 804             /**************************
 805              * CALCULATE INTERACTIONS *
 806              **************************/
 807
 808             /* COULOMB ELECTROSTATICS */
 809             velec            = qq22*rinv22;
 810             felec            = velec*rinvsq22;
 811
 812             fscal            = felec;
 813
 814             /* Calculate temporary vectorial force */
 815             tx               = fscal*dx22;
 816             ty               = fscal*dy22;
 817             tz               = fscal*dz22;
 818
 819             /* Update vectorial force */
 820             fix2            += tx;
 821             fiy2            += ty;
 822             fiz2            += tz;
 823             f[j_coord_offset+DIM*2+XX] -= tx;
 824             f[j_coord_offset+DIM*2+YY] -= ty;
 825             f[j_coord_offset+DIM*2+ZZ] -= tz;
 826
 827             /**************************
 828              * CALCULATE INTERACTIONS *
 829              **************************/
 830
 831             /* COULOMB ELECTROSTATICS */
 832             velec            = qq23*rinv23;
 833             felec            = velec*rinvsq23;
 834
 835             fscal            = felec;
 836
 837             /* Calculate temporary vectorial force */
 838             tx               = fscal*dx23;
 839             ty               = fscal*dy23;
 840             tz               = fscal*dz23;
 841
 842             /* Update vectorial force */
 843             fix2            += tx;
 844             fiy2            += ty;
 845             fiz2            += 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              * CALCULATE INTERACTIONS *
 852              **************************/
 853
 854             /* COULOMB ELECTROSTATICS */
 855             velec            = qq31*rinv31;
 856             felec            = velec*rinvsq31;
 857
 858             fscal            = felec;
 859
 860             /* Calculate temporary vectorial force */
 861             tx               = fscal*dx31;
 862             ty               = fscal*dy31;
 863             tz               = fscal*dz31;
 864
 865             /* Update vectorial force */
 866             fix3            += tx;
 867             fiy3            += ty;
 868             fiz3            += tz;
 869             f[j_coord_offset+DIM*1+XX] -= tx;
 870             f[j_coord_offset+DIM*1+YY] -= ty;
 871             f[j_coord_offset+DIM*1+ZZ] -= tz;
 872
 873             /**************************
 874              * CALCULATE INTERACTIONS *
 875              **************************/
 876
 877             /* COULOMB ELECTROSTATICS */
 878             velec            = qq32*rinv32;
 879             felec            = velec*rinvsq32;
 880
 881             fscal            = felec;
 882
 883             /* Calculate temporary vectorial force */
 884             tx               = fscal*dx32;
 885             ty               = fscal*dy32;
 886             tz               = fscal*dz32;
 887
 888             /* Update vectorial force */
 889             fix3            += tx;
 890             fiy3            += ty;
 891             fiz3            += tz;
 892             f[j_coord_offset+DIM*2+XX] -= tx;
 893             f[j_coord_offset+DIM*2+YY] -= ty;
 894             f[j_coord_offset+DIM*2+ZZ] -= tz;
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             /* COULOMB ELECTROSTATICS */
 901             velec            = qq33*rinv33;
 902             felec            = velec*rinvsq33;
 903
 904             fscal            = felec;
 905
 906             /* Calculate temporary vectorial force */
 907             tx               = fscal*dx33;
 908             ty               = fscal*dy33;
 909             tz               = fscal*dz33;
 910
 911             /* Update vectorial force */
 912             fix3            += tx;
 913             fiy3            += ty;
 914             fiz3            += tz;
 915             f[j_coord_offset+DIM*3+XX] -= tx;
 916             f[j_coord_offset+DIM*3+YY] -= ty;
 917             f[j_coord_offset+DIM*3+ZZ] -= tz;
 918
 919             /* Inner loop uses 234 flops */
 920         }
 921         /* End of innermost loop */
 922
 923         tx = ty = tz = 0;
 924         f[i_coord_offset+DIM*1+XX] += fix1;
 925         f[i_coord_offset+DIM*1+YY] += fiy1;
 926         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 927         tx                         += fix1;
 928         ty                         += fiy1;
 929         tz                         += fiz1;
 930         f[i_coord_offset+DIM*2+XX] += fix2;
 931         f[i_coord_offset+DIM*2+YY] += fiy2;
 932         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 933         tx                         += fix2;
 934         ty                         += fiy2;
 935         tz                         += fiz2;
 936         f[i_coord_offset+DIM*3+XX] += fix3;
 937         f[i_coord_offset+DIM*3+YY] += fiy3;
 938         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 939         tx                         += fix3;
 940         ty                         += fiy3;
 941         tz                         += fiz3;
 942         fshift[i_shift_offset+XX]  += tx;
 943         fshift[i_shift_offset+YY]  += ty;
 944         fshift[i_shift_offset+ZZ]  += tz;
 945
 946         /* Increment number of inner iterations */
 947         inneriter                  += j_index_end - j_index_start;
 948
 949         /* Outer loop uses 30 flops */
 950     }
 951
 952     /* Increment number of outer iterations */
 953     outeriter        += nri;
 954
 955     /* Update outer/inner flops */
 956
 957     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*30 + inneriter*234);
 958 }