src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwNone_GeomW3W3_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwioffset1;
  75     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     int              vdwioffset2;
  77     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  85     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
  86     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
  87     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  88     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  89     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  90     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  91     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  92     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  93     real             velec,felec,velecsum,facel,crf,krf,krf2;
  94     real             *charge;
  95
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = fr->epsfac;
 108     charge           = mdatoms->chargeA;
 109     krf              = fr->ic->k_rf;
 110     krf2             = krf*2.0;
 111     crf              = fr->ic->c_rf;
 112
 113     /* Setup water-specific parameters */
 114     inr              = nlist->iinr[0];
 115     iq0              = facel*charge[inr+0];
 116     iq1              = facel*charge[inr+1];
 117     iq2              = facel*charge[inr+2];
 118
 119     jq0              = charge[inr+0];
 120     jq1              = charge[inr+1];
 121     jq2              = charge[inr+2];
 122     qq00             = iq0*jq0;
 123     qq01             = iq0*jq1;
 124     qq02             = iq0*jq2;
 125     qq10             = iq1*jq0;
 126     qq11             = iq1*jq1;
 127     qq12             = iq1*jq2;
 128     qq20             = iq2*jq0;
 129     qq21             = iq2*jq1;
 130     qq22             = iq2*jq2;
 131
 132     outeriter        = 0;
 133     inneriter        = 0;
 134
 135     /* Start outer loop over neighborlists */
 136     for(iidx=0; iidx<nri; iidx++)
 137     {
 138         /* Load shift vector for this list */
 139         i_shift_offset   = DIM*shiftidx[iidx];
 140         shX              = shiftvec[i_shift_offset+XX];
 141         shY              = shiftvec[i_shift_offset+YY];
 142         shZ              = shiftvec[i_shift_offset+ZZ];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 154         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 155         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 156         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 157         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 158         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 159         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 160         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 161         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 162
 163         fix0             = 0.0;
 164         fiy0             = 0.0;
 165         fiz0             = 0.0;
 166         fix1             = 0.0;
 167         fiy1             = 0.0;
 168         fiz1             = 0.0;
 169         fix2             = 0.0;
 170         fiy2             = 0.0;
 171         fiz2             = 0.0;
 172
 173         /* Reset potential sums */
 174         velecsum         = 0.0;
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 178         {
 179             /* Get j neighbor index, and coordinate index */
 180             jnr              = jjnr[jidx];
 181             j_coord_offset   = DIM*jnr;
 182
 183             /* load j atom coordinates */
 184             jx0              = x[j_coord_offset+DIM*0+XX];
 185             jy0              = x[j_coord_offset+DIM*0+YY];
 186             jz0              = x[j_coord_offset+DIM*0+ZZ];
 187             jx1              = x[j_coord_offset+DIM*1+XX];
 188             jy1              = x[j_coord_offset+DIM*1+YY];
 189             jz1              = x[j_coord_offset+DIM*1+ZZ];
 190             jx2              = x[j_coord_offset+DIM*2+XX];
 191             jy2              = x[j_coord_offset+DIM*2+YY];
 192             jz2              = x[j_coord_offset+DIM*2+ZZ];
 193
 194             /* Calculate displacement vector */
 195             dx00             = ix0 - jx0;
 196             dy00             = iy0 - jy0;
 197             dz00             = iz0 - jz0;
 198             dx01             = ix0 - jx1;
 199             dy01             = iy0 - jy1;
 200             dz01             = iz0 - jz1;
 201             dx02             = ix0 - jx2;
 202             dy02             = iy0 - jy2;
 203             dz02             = iz0 - jz2;
 204             dx10             = ix1 - jx0;
 205             dy10             = iy1 - jy0;
 206             dz10             = iz1 - jz0;
 207             dx11             = ix1 - jx1;
 208             dy11             = iy1 - jy1;
 209             dz11             = iz1 - jz1;
 210             dx12             = ix1 - jx2;
 211             dy12             = iy1 - jy2;
 212             dz12             = iz1 - jz2;
 213             dx20             = ix2 - jx0;
 214             dy20             = iy2 - jy0;
 215             dz20             = iz2 - jz0;
 216             dx21             = ix2 - jx1;
 217             dy21             = iy2 - jy1;
 218             dz21             = iz2 - jz1;
 219             dx22             = ix2 - jx2;
 220             dy22             = iy2 - jy2;
 221             dz22             = iz2 - jz2;
 222
 223             /* Calculate squared distance and things based on it */
 224             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 225             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 226             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 227             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 228             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 229             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 230             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 231             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 232             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 233
 234             rinv00           = gmx_invsqrt(rsq00);
 235             rinv01           = gmx_invsqrt(rsq01);
 236             rinv02           = gmx_invsqrt(rsq02);
 237             rinv10           = gmx_invsqrt(rsq10);
 238             rinv11           = gmx_invsqrt(rsq11);
 239             rinv12           = gmx_invsqrt(rsq12);
 240             rinv20           = gmx_invsqrt(rsq20);
 241             rinv21           = gmx_invsqrt(rsq21);
 242             rinv22           = gmx_invsqrt(rsq22);
 243
 244             rinvsq00         = rinv00*rinv00;
 245             rinvsq01         = rinv01*rinv01;
 246             rinvsq02         = rinv02*rinv02;
 247             rinvsq10         = rinv10*rinv10;
 248             rinvsq11         = rinv11*rinv11;
 249             rinvsq12         = rinv12*rinv12;
 250             rinvsq20         = rinv20*rinv20;
 251             rinvsq21         = rinv21*rinv21;
 252             rinvsq22         = rinv22*rinv22;
 253
 254             /**************************
 255              * CALCULATE INTERACTIONS *
 256              **************************/
 257
 258             /* REACTION-FIELD ELECTROSTATICS */
 259             velec            = qq00*(rinv00+krf*rsq00-crf);
 260             felec            = qq00*(rinv00*rinvsq00-krf2);
 261
 262             /* Update potential sums from outer loop */
 263             velecsum        += velec;
 264
 265             fscal            = felec;
 266
 267             /* Calculate temporary vectorial force */
 268             tx               = fscal*dx00;
 269             ty               = fscal*dy00;
 270             tz               = fscal*dz00;
 271
 272             /* Update vectorial force */
 273             fix0            += tx;
 274             fiy0            += ty;
 275             fiz0            += tz;
 276             f[j_coord_offset+DIM*0+XX] -= tx;
 277             f[j_coord_offset+DIM*0+YY] -= ty;
 278             f[j_coord_offset+DIM*0+ZZ] -= tz;
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             /* REACTION-FIELD ELECTROSTATICS */
 285             velec            = qq01*(rinv01+krf*rsq01-crf);
 286             felec            = qq01*(rinv01*rinvsq01-krf2);
 287
 288             /* Update potential sums from outer loop */
 289             velecsum        += velec;
 290
 291             fscal            = felec;
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = fscal*dx01;
 295             ty               = fscal*dy01;
 296             tz               = fscal*dz01;
 297
 298             /* Update vectorial force */
 299             fix0            += tx;
 300             fiy0            += ty;
 301             fiz0            += tz;
 302             f[j_coord_offset+DIM*1+XX] -= tx;
 303             f[j_coord_offset+DIM*1+YY] -= ty;
 304             f[j_coord_offset+DIM*1+ZZ] -= tz;
 305
 306             /**************************
 307              * CALCULATE INTERACTIONS *
 308              **************************/
 309
 310             /* REACTION-FIELD ELECTROSTATICS */
 311             velec            = qq02*(rinv02+krf*rsq02-crf);
 312             felec            = qq02*(rinv02*rinvsq02-krf2);
 313
 314             /* Update potential sums from outer loop */
 315             velecsum        += velec;
 316
 317             fscal            = felec;
 318
 319             /* Calculate temporary vectorial force */
 320             tx               = fscal*dx02;
 321             ty               = fscal*dy02;
 322             tz               = fscal*dz02;
 323
 324             /* Update vectorial force */
 325             fix0            += tx;
 326             fiy0            += ty;
 327             fiz0            += tz;
 328             f[j_coord_offset+DIM*2+XX] -= tx;
 329             f[j_coord_offset+DIM*2+YY] -= ty;
 330             f[j_coord_offset+DIM*2+ZZ] -= tz;
 331
 332             /**************************
 333              * CALCULATE INTERACTIONS *
 334              **************************/
 335
 336             /* REACTION-FIELD ELECTROSTATICS */
 337             velec            = qq10*(rinv10+krf*rsq10-crf);
 338             felec            = qq10*(rinv10*rinvsq10-krf2);
 339
 340             /* Update potential sums from outer loop */
 341             velecsum        += velec;
 342
 343             fscal            = felec;
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = fscal*dx10;
 347             ty               = fscal*dy10;
 348             tz               = fscal*dz10;
 349
 350             /* Update vectorial force */
 351             fix1            += tx;
 352             fiy1            += ty;
 353             fiz1            += tz;
 354             f[j_coord_offset+DIM*0+XX] -= tx;
 355             f[j_coord_offset+DIM*0+YY] -= ty;
 356             f[j_coord_offset+DIM*0+ZZ] -= tz;
 357
 358             /**************************
 359              * CALCULATE INTERACTIONS *
 360              **************************/
 361
 362             /* REACTION-FIELD ELECTROSTATICS */
 363             velec            = qq11*(rinv11+krf*rsq11-crf);
 364             felec            = qq11*(rinv11*rinvsq11-krf2);
 365
 366             /* Update potential sums from outer loop */
 367             velecsum        += velec;
 368
 369             fscal            = felec;
 370
 371             /* Calculate temporary vectorial force */
 372             tx               = fscal*dx11;
 373             ty               = fscal*dy11;
 374             tz               = fscal*dz11;
 375
 376             /* Update vectorial force */
 377             fix1            += tx;
 378             fiy1            += ty;
 379             fiz1            += tz;
 380             f[j_coord_offset+DIM*1+XX] -= tx;
 381             f[j_coord_offset+DIM*1+YY] -= ty;
 382             f[j_coord_offset+DIM*1+ZZ] -= tz;
 383
 384             /**************************
 385              * CALCULATE INTERACTIONS *
 386              **************************/
 387
 388             /* REACTION-FIELD ELECTROSTATICS */
 389             velec            = qq12*(rinv12+krf*rsq12-crf);
 390             felec            = qq12*(rinv12*rinvsq12-krf2);
 391
 392             /* Update potential sums from outer loop */
 393             velecsum        += velec;
 394
 395             fscal            = felec;
 396
 397             /* Calculate temporary vectorial force */
 398             tx               = fscal*dx12;
 399             ty               = fscal*dy12;
 400             tz               = fscal*dz12;
 401
 402             /* Update vectorial force */
 403             fix1            += tx;
 404             fiy1            += ty;
 405             fiz1            += tz;
 406             f[j_coord_offset+DIM*2+XX] -= tx;
 407             f[j_coord_offset+DIM*2+YY] -= ty;
 408             f[j_coord_offset+DIM*2+ZZ] -= tz;
 409
 410             /**************************
 411              * CALCULATE INTERACTIONS *
 412              **************************/
 413
 414             /* REACTION-FIELD ELECTROSTATICS */
 415             velec            = qq20*(rinv20+krf*rsq20-crf);
 416             felec            = qq20*(rinv20*rinvsq20-krf2);
 417
 418             /* Update potential sums from outer loop */
 419             velecsum        += velec;
 420
 421             fscal            = felec;
 422
 423             /* Calculate temporary vectorial force */
 424             tx               = fscal*dx20;
 425             ty               = fscal*dy20;
 426             tz               = fscal*dz20;
 427
 428             /* Update vectorial force */
 429             fix2            += tx;
 430             fiy2            += ty;
 431             fiz2            += tz;
 432             f[j_coord_offset+DIM*0+XX] -= tx;
 433             f[j_coord_offset+DIM*0+YY] -= ty;
 434             f[j_coord_offset+DIM*0+ZZ] -= tz;
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             /* REACTION-FIELD ELECTROSTATICS */
 441             velec            = qq21*(rinv21+krf*rsq21-crf);
 442             felec            = qq21*(rinv21*rinvsq21-krf2);
 443
 444             /* Update potential sums from outer loop */
 445             velecsum        += velec;
 446
 447             fscal            = felec;
 448
 449             /* Calculate temporary vectorial force */
 450             tx               = fscal*dx21;
 451             ty               = fscal*dy21;
 452             tz               = fscal*dz21;
 453
 454             /* Update vectorial force */
 455             fix2            += tx;
 456             fiy2            += ty;
 457             fiz2            += tz;
 458             f[j_coord_offset+DIM*1+XX] -= tx;
 459             f[j_coord_offset+DIM*1+YY] -= ty;
 460             f[j_coord_offset+DIM*1+ZZ] -= tz;
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = qq22*(rinv22+krf*rsq22-crf);
 468             felec            = qq22*(rinv22*rinvsq22-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*dx22;
 477             ty               = fscal*dy22;
 478             tz               = fscal*dz22;
 479
 480             /* Update vectorial force */
 481             fix2            += tx;
 482             fiy2            += ty;
 483             fiz2            += 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             /* Inner loop uses 279 flops */
 489         }
 490         /* End of innermost loop */
 491
 492         tx = ty = tz = 0;
 493         f[i_coord_offset+DIM*0+XX] += fix0;
 494         f[i_coord_offset+DIM*0+YY] += fiy0;
 495         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 496         tx                         += fix0;
 497         ty                         += fiy0;
 498         tz                         += fiz0;
 499         f[i_coord_offset+DIM*1+XX] += fix1;
 500         f[i_coord_offset+DIM*1+YY] += fiy1;
 501         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 502         tx                         += fix1;
 503         ty                         += fiy1;
 504         tz                         += fiz1;
 505         f[i_coord_offset+DIM*2+XX] += fix2;
 506         f[i_coord_offset+DIM*2+YY] += fiy2;
 507         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 508         tx                         += fix2;
 509         ty                         += fiy2;
 510         tz                         += fiz2;
 511         fshift[i_shift_offset+XX]  += tx;
 512         fshift[i_shift_offset+YY]  += ty;
 513         fshift[i_shift_offset+ZZ]  += tz;
 514
 515         ggid                        = gid[iidx];
 516         /* Update potential energies */
 517         kernel_data->energygrp_elec[ggid] += velecsum;
 518
 519         /* Increment number of inner iterations */
 520         inneriter                  += j_index_end - j_index_start;
 521
 522         /* Outer loop uses 31 flops */
 523     }
 524
 525     /* Increment number of outer iterations */
 526     outeriter        += nri;
 527
 528     /* Update outer/inner flops */
 529
 530     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*279);
 531 }
 532 /*
 533  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3W3_F_c
 534  * Electrostatics interaction: ReactionField
 535  * VdW interaction:            None
 536  * Geometry:                   Water3-Water3
 537  * Calculate force/pot:        Force
 538  */
 539 void
 540 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_c
 541                     (t_nblist                    * gmx_restrict       nlist,
 542                      rvec                        * gmx_restrict          xx,
 543                      rvec                        * gmx_restrict          ff,
 544                      t_forcerec                  * gmx_restrict          fr,
 545                      t_mdatoms                   * gmx_restrict     mdatoms,
 546                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 547                      t_nrnb                      * gmx_restrict        nrnb)
 548 {
 549     int              i_shift_offset,i_coord_offset,j_coord_offset;
 550     int              j_index_start,j_index_end;
 551     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 552     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 553     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 554     real             *shiftvec,*fshift,*x,*f;
 555     int              vdwioffset0;
 556     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 557     int              vdwioffset1;
 558     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 559     int              vdwioffset2;
 560     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 561     int              vdwjidx0;
 562     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 563     int              vdwjidx1;
 564     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 565     int              vdwjidx2;
 566     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 567     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 568     real             dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01;
 569     real             dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02;
 570     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 571     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 572     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 573     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 574     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 575     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 576     real             velec,felec,velecsum,facel,crf,krf,krf2;
 577     real             *charge;
 578
 579     x                = xx[0];
 580     f                = ff[0];
 581
 582     nri              = nlist->nri;
 583     iinr             = nlist->iinr;
 584     jindex           = nlist->jindex;
 585     jjnr             = nlist->jjnr;
 586     shiftidx         = nlist->shift;
 587     gid              = nlist->gid;
 588     shiftvec         = fr->shift_vec[0];
 589     fshift           = fr->fshift[0];
 590     facel            = fr->epsfac;
 591     charge           = mdatoms->chargeA;
 592     krf              = fr->ic->k_rf;
 593     krf2             = krf*2.0;
 594     crf              = fr->ic->c_rf;
 595
 596     /* Setup water-specific parameters */
 597     inr              = nlist->iinr[0];
 598     iq0              = facel*charge[inr+0];
 599     iq1              = facel*charge[inr+1];
 600     iq2              = facel*charge[inr+2];
 601
 602     jq0              = charge[inr+0];
 603     jq1              = charge[inr+1];
 604     jq2              = charge[inr+2];
 605     qq00             = iq0*jq0;
 606     qq01             = iq0*jq1;
 607     qq02             = iq0*jq2;
 608     qq10             = iq1*jq0;
 609     qq11             = iq1*jq1;
 610     qq12             = iq1*jq2;
 611     qq20             = iq2*jq0;
 612     qq21             = iq2*jq1;
 613     qq22             = iq2*jq2;
 614
 615     outeriter        = 0;
 616     inneriter        = 0;
 617
 618     /* Start outer loop over neighborlists */
 619     for(iidx=0; iidx<nri; iidx++)
 620     {
 621         /* Load shift vector for this list */
 622         i_shift_offset   = DIM*shiftidx[iidx];
 623         shX              = shiftvec[i_shift_offset+XX];
 624         shY              = shiftvec[i_shift_offset+YY];
 625         shZ              = shiftvec[i_shift_offset+ZZ];
 626
 627         /* Load limits for loop over neighbors */
 628         j_index_start    = jindex[iidx];
 629         j_index_end      = jindex[iidx+1];
 630
 631         /* Get outer coordinate index */
 632         inr              = iinr[iidx];
 633         i_coord_offset   = DIM*inr;
 634
 635         /* Load i particle coords and add shift vector */
 636         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 637         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 638         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 639         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 640         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 641         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 642         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 643         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 644         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 645
 646         fix0             = 0.0;
 647         fiy0             = 0.0;
 648         fiz0             = 0.0;
 649         fix1             = 0.0;
 650         fiy1             = 0.0;
 651         fiz1             = 0.0;
 652         fix2             = 0.0;
 653         fiy2             = 0.0;
 654         fiz2             = 0.0;
 655
 656         /* Start inner kernel loop */
 657         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 658         {
 659             /* Get j neighbor index, and coordinate index */
 660             jnr              = jjnr[jidx];
 661             j_coord_offset   = DIM*jnr;
 662
 663             /* load j atom coordinates */
 664             jx0              = x[j_coord_offset+DIM*0+XX];
 665             jy0              = x[j_coord_offset+DIM*0+YY];
 666             jz0              = x[j_coord_offset+DIM*0+ZZ];
 667             jx1              = x[j_coord_offset+DIM*1+XX];
 668             jy1              = x[j_coord_offset+DIM*1+YY];
 669             jz1              = x[j_coord_offset+DIM*1+ZZ];
 670             jx2              = x[j_coord_offset+DIM*2+XX];
 671             jy2              = x[j_coord_offset+DIM*2+YY];
 672             jz2              = x[j_coord_offset+DIM*2+ZZ];
 673
 674             /* Calculate displacement vector */
 675             dx00             = ix0 - jx0;
 676             dy00             = iy0 - jy0;
 677             dz00             = iz0 - jz0;
 678             dx01             = ix0 - jx1;
 679             dy01             = iy0 - jy1;
 680             dz01             = iz0 - jz1;
 681             dx02             = ix0 - jx2;
 682             dy02             = iy0 - jy2;
 683             dz02             = iz0 - jz2;
 684             dx10             = ix1 - jx0;
 685             dy10             = iy1 - jy0;
 686             dz10             = iz1 - jz0;
 687             dx11             = ix1 - jx1;
 688             dy11             = iy1 - jy1;
 689             dz11             = iz1 - jz1;
 690             dx12             = ix1 - jx2;
 691             dy12             = iy1 - jy2;
 692             dz12             = iz1 - jz2;
 693             dx20             = ix2 - jx0;
 694             dy20             = iy2 - jy0;
 695             dz20             = iz2 - jz0;
 696             dx21             = ix2 - jx1;
 697             dy21             = iy2 - jy1;
 698             dz21             = iz2 - jz1;
 699             dx22             = ix2 - jx2;
 700             dy22             = iy2 - jy2;
 701             dz22             = iz2 - jz2;
 702
 703             /* Calculate squared distance and things based on it */
 704             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 705             rsq01            = dx01*dx01+dy01*dy01+dz01*dz01;
 706             rsq02            = dx02*dx02+dy02*dy02+dz02*dz02;
 707             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 708             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 709             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 710             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 711             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 712             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 713
 714             rinv00           = gmx_invsqrt(rsq00);
 715             rinv01           = gmx_invsqrt(rsq01);
 716             rinv02           = gmx_invsqrt(rsq02);
 717             rinv10           = gmx_invsqrt(rsq10);
 718             rinv11           = gmx_invsqrt(rsq11);
 719             rinv12           = gmx_invsqrt(rsq12);
 720             rinv20           = gmx_invsqrt(rsq20);
 721             rinv21           = gmx_invsqrt(rsq21);
 722             rinv22           = gmx_invsqrt(rsq22);
 723
 724             rinvsq00         = rinv00*rinv00;
 725             rinvsq01         = rinv01*rinv01;
 726             rinvsq02         = rinv02*rinv02;
 727             rinvsq10         = rinv10*rinv10;
 728             rinvsq11         = rinv11*rinv11;
 729             rinvsq12         = rinv12*rinv12;
 730             rinvsq20         = rinv20*rinv20;
 731             rinvsq21         = rinv21*rinv21;
 732             rinvsq22         = rinv22*rinv22;
 733
 734             /**************************
 735              * CALCULATE INTERACTIONS *
 736              **************************/
 737
 738             /* REACTION-FIELD ELECTROSTATICS */
 739             felec            = qq00*(rinv00*rinvsq00-krf2);
 740
 741             fscal            = felec;
 742
 743             /* Calculate temporary vectorial force */
 744             tx               = fscal*dx00;
 745             ty               = fscal*dy00;
 746             tz               = fscal*dz00;
 747
 748             /* Update vectorial force */
 749             fix0            += tx;
 750             fiy0            += ty;
 751             fiz0            += tz;
 752             f[j_coord_offset+DIM*0+XX] -= tx;
 753             f[j_coord_offset+DIM*0+YY] -= ty;
 754             f[j_coord_offset+DIM*0+ZZ] -= tz;
 755
 756             /**************************
 757              * CALCULATE INTERACTIONS *
 758              **************************/
 759
 760             /* REACTION-FIELD ELECTROSTATICS */
 761             felec            = qq01*(rinv01*rinvsq01-krf2);
 762
 763             fscal            = felec;
 764
 765             /* Calculate temporary vectorial force */
 766             tx               = fscal*dx01;
 767             ty               = fscal*dy01;
 768             tz               = fscal*dz01;
 769
 770             /* Update vectorial force */
 771             fix0            += tx;
 772             fiy0            += ty;
 773             fiz0            += tz;
 774             f[j_coord_offset+DIM*1+XX] -= tx;
 775             f[j_coord_offset+DIM*1+YY] -= ty;
 776             f[j_coord_offset+DIM*1+ZZ] -= tz;
 777
 778             /**************************
 779              * CALCULATE INTERACTIONS *
 780              **************************/
 781
 782             /* REACTION-FIELD ELECTROSTATICS */
 783             felec            = qq02*(rinv02*rinvsq02-krf2);
 784
 785             fscal            = felec;
 786
 787             /* Calculate temporary vectorial force */
 788             tx               = fscal*dx02;
 789             ty               = fscal*dy02;
 790             tz               = fscal*dz02;
 791
 792             /* Update vectorial force */
 793             fix0            += tx;
 794             fiy0            += ty;
 795             fiz0            += tz;
 796             f[j_coord_offset+DIM*2+XX] -= tx;
 797             f[j_coord_offset+DIM*2+YY] -= ty;
 798             f[j_coord_offset+DIM*2+ZZ] -= tz;
 799
 800             /**************************
 801              * CALCULATE INTERACTIONS *
 802              **************************/
 803
 804             /* REACTION-FIELD ELECTROSTATICS */
 805             felec            = qq10*(rinv10*rinvsq10-krf2);
 806
 807             fscal            = felec;
 808
 809             /* Calculate temporary vectorial force */
 810             tx               = fscal*dx10;
 811             ty               = fscal*dy10;
 812             tz               = fscal*dz10;
 813
 814             /* Update vectorial force */
 815             fix1            += tx;
 816             fiy1            += ty;
 817             fiz1            += tz;
 818             f[j_coord_offset+DIM*0+XX] -= tx;
 819             f[j_coord_offset+DIM*0+YY] -= ty;
 820             f[j_coord_offset+DIM*0+ZZ] -= tz;
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             /* REACTION-FIELD ELECTROSTATICS */
 827             felec            = qq11*(rinv11*rinvsq11-krf2);
 828
 829             fscal            = felec;
 830
 831             /* Calculate temporary vectorial force */
 832             tx               = fscal*dx11;
 833             ty               = fscal*dy11;
 834             tz               = fscal*dz11;
 835
 836             /* Update vectorial force */
 837             fix1            += tx;
 838             fiy1            += ty;
 839             fiz1            += tz;
 840             f[j_coord_offset+DIM*1+XX] -= tx;
 841             f[j_coord_offset+DIM*1+YY] -= ty;
 842             f[j_coord_offset+DIM*1+ZZ] -= tz;
 843
 844             /**************************
 845              * CALCULATE INTERACTIONS *
 846              **************************/
 847
 848             /* REACTION-FIELD ELECTROSTATICS */
 849             felec            = qq12*(rinv12*rinvsq12-krf2);
 850
 851             fscal            = felec;
 852
 853             /* Calculate temporary vectorial force */
 854             tx               = fscal*dx12;
 855             ty               = fscal*dy12;
 856             tz               = fscal*dz12;
 857
 858             /* Update vectorial force */
 859             fix1            += tx;
 860             fiy1            += ty;
 861             fiz1            += tz;
 862             f[j_coord_offset+DIM*2+XX] -= tx;
 863             f[j_coord_offset+DIM*2+YY] -= ty;
 864             f[j_coord_offset+DIM*2+ZZ] -= tz;
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             /* REACTION-FIELD ELECTROSTATICS */
 871             felec            = qq20*(rinv20*rinvsq20-krf2);
 872
 873             fscal            = felec;
 874
 875             /* Calculate temporary vectorial force */
 876             tx               = fscal*dx20;
 877             ty               = fscal*dy20;
 878             tz               = fscal*dz20;
 879
 880             /* Update vectorial force */
 881             fix2            += tx;
 882             fiy2            += ty;
 883             fiz2            += tz;
 884             f[j_coord_offset+DIM*0+XX] -= tx;
 885             f[j_coord_offset+DIM*0+YY] -= ty;
 886             f[j_coord_offset+DIM*0+ZZ] -= tz;
 887
 888             /**************************
 889              * CALCULATE INTERACTIONS *
 890              **************************/
 891
 892             /* REACTION-FIELD ELECTROSTATICS */
 893             felec            = qq21*(rinv21*rinvsq21-krf2);
 894
 895             fscal            = felec;
 896
 897             /* Calculate temporary vectorial force */
 898             tx               = fscal*dx21;
 899             ty               = fscal*dy21;
 900             tz               = fscal*dz21;
 901
 902             /* Update vectorial force */
 903             fix2            += tx;
 904             fiy2            += ty;
 905             fiz2            += tz;
 906             f[j_coord_offset+DIM*1+XX] -= tx;
 907             f[j_coord_offset+DIM*1+YY] -= ty;
 908             f[j_coord_offset+DIM*1+ZZ] -= tz;
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             /* REACTION-FIELD ELECTROSTATICS */
 915             felec            = qq22*(rinv22*rinvsq22-krf2);
 916
 917             fscal            = felec;
 918
 919             /* Calculate temporary vectorial force */
 920             tx               = fscal*dx22;
 921             ty               = fscal*dy22;
 922             tz               = fscal*dz22;
 923
 924             /* Update vectorial force */
 925             fix2            += tx;
 926             fiy2            += ty;
 927             fiz2            += tz;
 928             f[j_coord_offset+DIM*2+XX] -= tx;
 929             f[j_coord_offset+DIM*2+YY] -= ty;
 930             f[j_coord_offset+DIM*2+ZZ] -= tz;
 931
 932             /* Inner loop uses 234 flops */
 933         }
 934         /* End of innermost loop */
 935
 936         tx = ty = tz = 0;
 937         f[i_coord_offset+DIM*0+XX] += fix0;
 938         f[i_coord_offset+DIM*0+YY] += fiy0;
 939         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 940         tx                         += fix0;
 941         ty                         += fiy0;
 942         tz                         += fiz0;
 943         f[i_coord_offset+DIM*1+XX] += fix1;
 944         f[i_coord_offset+DIM*1+YY] += fiy1;
 945         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 946         tx                         += fix1;
 947         ty                         += fiy1;
 948         tz                         += fiz1;
 949         f[i_coord_offset+DIM*2+XX] += fix2;
 950         f[i_coord_offset+DIM*2+YY] += fiy2;
 951         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 952         tx                         += fix2;
 953         ty                         += fiy2;
 954         tz                         += fiz2;
 955         fshift[i_shift_offset+XX]  += tx;
 956         fshift[i_shift_offset+YY]  += ty;
 957         fshift[i_shift_offset+ZZ]  += tz;
 958
 959         /* Increment number of inner iterations */
 960         inneriter                  += j_index_end - j_index_start;
 961
 962         /* Outer loop uses 30 flops */
 963     }
 964
 965     /* Increment number of outer iterations */
 966     outeriter        += nri;
 967
 968     /* Update outer/inner flops */
 969
 970     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*234);
 971 }