src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwLJ_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  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     int              vdwjidx3;
  85     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  86     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  87     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
  88     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
  89     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
  90     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
  91     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
  92     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
  93     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
  94     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
  95     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
  96     real             velec,felec,velecsum,facel,crf,krf,krf2;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = fr->epsfac;
 115     charge           = mdatoms->chargeA;
 116     krf              = fr->ic->k_rf;
 117     krf2             = krf*2.0;
 118     crf              = fr->ic->c_rf;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     /* Setup water-specific parameters */
 124     inr              = nlist->iinr[0];
 125     iq1              = facel*charge[inr+1];
 126     iq2              = facel*charge[inr+2];
 127     iq3              = facel*charge[inr+3];
 128     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 129
 130     jq1              = charge[inr+1];
 131     jq2              = charge[inr+2];
 132     jq3              = charge[inr+3];
 133     vdwjidx0         = 2*vdwtype[inr+0];
 134     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 135     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 136     qq11             = iq1*jq1;
 137     qq12             = iq1*jq2;
 138     qq13             = iq1*jq3;
 139     qq21             = iq2*jq1;
 140     qq22             = iq2*jq2;
 141     qq23             = iq2*jq3;
 142     qq31             = iq3*jq1;
 143     qq32             = iq3*jq2;
 144     qq33             = iq3*jq3;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154         shX              = shiftvec[i_shift_offset+XX];
 155         shY              = shiftvec[i_shift_offset+YY];
 156         shZ              = shiftvec[i_shift_offset+ZZ];
 157
 158         /* Load limits for loop over neighbors */
 159         j_index_start    = jindex[iidx];
 160         j_index_end      = jindex[iidx+1];
 161
 162         /* Get outer coordinate index */
 163         inr              = iinr[iidx];
 164         i_coord_offset   = DIM*inr;
 165
 166         /* Load i particle coords and add shift vector */
 167         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 168         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 169         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 170         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 171         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 172         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 173         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 174         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 175         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 176         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 177         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 178         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 179
 180         fix0             = 0.0;
 181         fiy0             = 0.0;
 182         fiz0             = 0.0;
 183         fix1             = 0.0;
 184         fiy1             = 0.0;
 185         fiz1             = 0.0;
 186         fix2             = 0.0;
 187         fiy2             = 0.0;
 188         fiz2             = 0.0;
 189         fix3             = 0.0;
 190         fiy3             = 0.0;
 191         fiz3             = 0.0;
 192
 193         /* Reset potential sums */
 194         velecsum         = 0.0;
 195         vvdwsum          = 0.0;
 196
 197         /* Start inner kernel loop */
 198         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 199         {
 200             /* Get j neighbor index, and coordinate index */
 201             jnr              = jjnr[jidx];
 202             j_coord_offset   = DIM*jnr;
 203
 204             /* load j atom coordinates */
 205             jx0              = x[j_coord_offset+DIM*0+XX];
 206             jy0              = x[j_coord_offset+DIM*0+YY];
 207             jz0              = x[j_coord_offset+DIM*0+ZZ];
 208             jx1              = x[j_coord_offset+DIM*1+XX];
 209             jy1              = x[j_coord_offset+DIM*1+YY];
 210             jz1              = x[j_coord_offset+DIM*1+ZZ];
 211             jx2              = x[j_coord_offset+DIM*2+XX];
 212             jy2              = x[j_coord_offset+DIM*2+YY];
 213             jz2              = x[j_coord_offset+DIM*2+ZZ];
 214             jx3              = x[j_coord_offset+DIM*3+XX];
 215             jy3              = x[j_coord_offset+DIM*3+YY];
 216             jz3              = x[j_coord_offset+DIM*3+ZZ];
 217
 218             /* Calculate displacement vector */
 219             dx00             = ix0 - jx0;
 220             dy00             = iy0 - jy0;
 221             dz00             = iz0 - jz0;
 222             dx11             = ix1 - jx1;
 223             dy11             = iy1 - jy1;
 224             dz11             = iz1 - jz1;
 225             dx12             = ix1 - jx2;
 226             dy12             = iy1 - jy2;
 227             dz12             = iz1 - jz2;
 228             dx13             = ix1 - jx3;
 229             dy13             = iy1 - jy3;
 230             dz13             = iz1 - jz3;
 231             dx21             = ix2 - jx1;
 232             dy21             = iy2 - jy1;
 233             dz21             = iz2 - jz1;
 234             dx22             = ix2 - jx2;
 235             dy22             = iy2 - jy2;
 236             dz22             = iz2 - jz2;
 237             dx23             = ix2 - jx3;
 238             dy23             = iy2 - jy3;
 239             dz23             = iz2 - jz3;
 240             dx31             = ix3 - jx1;
 241             dy31             = iy3 - jy1;
 242             dz31             = iz3 - jz1;
 243             dx32             = ix3 - jx2;
 244             dy32             = iy3 - jy2;
 245             dz32             = iz3 - jz2;
 246             dx33             = ix3 - jx3;
 247             dy33             = iy3 - jy3;
 248             dz33             = iz3 - jz3;
 249
 250             /* Calculate squared distance and things based on it */
 251             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 252             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 253             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 254             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 255             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 256             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 257             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 258             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 259             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 260             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 261
 262             rinv11           = gmx_invsqrt(rsq11);
 263             rinv12           = gmx_invsqrt(rsq12);
 264             rinv13           = gmx_invsqrt(rsq13);
 265             rinv21           = gmx_invsqrt(rsq21);
 266             rinv22           = gmx_invsqrt(rsq22);
 267             rinv23           = gmx_invsqrt(rsq23);
 268             rinv31           = gmx_invsqrt(rsq31);
 269             rinv32           = gmx_invsqrt(rsq32);
 270             rinv33           = gmx_invsqrt(rsq33);
 271
 272             rinvsq00         = 1.0/rsq00;
 273             rinvsq11         = rinv11*rinv11;
 274             rinvsq12         = rinv12*rinv12;
 275             rinvsq13         = rinv13*rinv13;
 276             rinvsq21         = rinv21*rinv21;
 277             rinvsq22         = rinv22*rinv22;
 278             rinvsq23         = rinv23*rinv23;
 279             rinvsq31         = rinv31*rinv31;
 280             rinvsq32         = rinv32*rinv32;
 281             rinvsq33         = rinv33*rinv33;
 282
 283             /**************************
 284              * CALCULATE INTERACTIONS *
 285              **************************/
 286
 287             /* LENNARD-JONES DISPERSION/REPULSION */
 288
 289             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 290             vvdw6            = c6_00*rinvsix;
 291             vvdw12           = c12_00*rinvsix*rinvsix;
 292             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 293             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 294
 295             /* Update potential sums from outer loop */
 296             vvdwsum         += vvdw;
 297
 298             fscal            = fvdw;
 299
 300             /* Calculate temporary vectorial force */
 301             tx               = fscal*dx00;
 302             ty               = fscal*dy00;
 303             tz               = fscal*dz00;
 304
 305             /* Update vectorial force */
 306             fix0            += tx;
 307             fiy0            += ty;
 308             fiz0            += tz;
 309             f[j_coord_offset+DIM*0+XX] -= tx;
 310             f[j_coord_offset+DIM*0+YY] -= ty;
 311             f[j_coord_offset+DIM*0+ZZ] -= tz;
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             /* REACTION-FIELD ELECTROSTATICS */
 318             velec            = qq11*(rinv11+krf*rsq11-crf);
 319             felec            = qq11*(rinv11*rinvsq11-krf2);
 320
 321             /* Update potential sums from outer loop */
 322             velecsum        += velec;
 323
 324             fscal            = felec;
 325
 326             /* Calculate temporary vectorial force */
 327             tx               = fscal*dx11;
 328             ty               = fscal*dy11;
 329             tz               = fscal*dz11;
 330
 331             /* Update vectorial force */
 332             fix1            += tx;
 333             fiy1            += ty;
 334             fiz1            += 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             /* REACTION-FIELD ELECTROSTATICS */
 344             velec            = qq12*(rinv12+krf*rsq12-crf);
 345             felec            = qq12*(rinv12*rinvsq12-krf2);
 346
 347             /* Update potential sums from outer loop */
 348             velecsum        += velec;
 349
 350             fscal            = felec;
 351
 352             /* Calculate temporary vectorial force */
 353             tx               = fscal*dx12;
 354             ty               = fscal*dy12;
 355             tz               = fscal*dz12;
 356
 357             /* Update vectorial force */
 358             fix1            += tx;
 359             fiy1            += ty;
 360             fiz1            += 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             /* REACTION-FIELD ELECTROSTATICS */
 370             velec            = qq13*(rinv13+krf*rsq13-crf);
 371             felec            = qq13*(rinv13*rinvsq13-krf2);
 372
 373             /* Update potential sums from outer loop */
 374             velecsum        += velec;
 375
 376             fscal            = felec;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = fscal*dx13;
 380             ty               = fscal*dy13;
 381             tz               = fscal*dz13;
 382
 383             /* Update vectorial force */
 384             fix1            += tx;
 385             fiy1            += ty;
 386             fiz1            += 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             /* REACTION-FIELD ELECTROSTATICS */
 396             velec            = qq21*(rinv21+krf*rsq21-crf);
 397             felec            = qq21*(rinv21*rinvsq21-krf2);
 398
 399             /* Update potential sums from outer loop */
 400             velecsum        += velec;
 401
 402             fscal            = felec;
 403
 404             /* Calculate temporary vectorial force */
 405             tx               = fscal*dx21;
 406             ty               = fscal*dy21;
 407             tz               = fscal*dz21;
 408
 409             /* Update vectorial force */
 410             fix2            += tx;
 411             fiy2            += ty;
 412             fiz2            += 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             /* REACTION-FIELD ELECTROSTATICS */
 422             velec            = qq22*(rinv22+krf*rsq22-crf);
 423             felec            = qq22*(rinv22*rinvsq22-krf2);
 424
 425             /* Update potential sums from outer loop */
 426             velecsum        += velec;
 427
 428             fscal            = felec;
 429
 430             /* Calculate temporary vectorial force */
 431             tx               = fscal*dx22;
 432             ty               = fscal*dy22;
 433             tz               = fscal*dz22;
 434
 435             /* Update vectorial force */
 436             fix2            += tx;
 437             fiy2            += ty;
 438             fiz2            += 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             /* REACTION-FIELD ELECTROSTATICS */
 448             velec            = qq23*(rinv23+krf*rsq23-crf);
 449             felec            = qq23*(rinv23*rinvsq23-krf2);
 450
 451             /* Update potential sums from outer loop */
 452             velecsum        += velec;
 453
 454             fscal            = felec;
 455
 456             /* Calculate temporary vectorial force */
 457             tx               = fscal*dx23;
 458             ty               = fscal*dy23;
 459             tz               = fscal*dz23;
 460
 461             /* Update vectorial force */
 462             fix2            += tx;
 463             fiy2            += ty;
 464             fiz2            += 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             /**************************
 470              * CALCULATE INTERACTIONS *
 471              **************************/
 472
 473             /* REACTION-FIELD ELECTROSTATICS */
 474             velec            = qq31*(rinv31+krf*rsq31-crf);
 475             felec            = qq31*(rinv31*rinvsq31-krf2);
 476
 477             /* Update potential sums from outer loop */
 478             velecsum        += velec;
 479
 480             fscal            = felec;
 481
 482             /* Calculate temporary vectorial force */
 483             tx               = fscal*dx31;
 484             ty               = fscal*dy31;
 485             tz               = fscal*dz31;
 486
 487             /* Update vectorial force */
 488             fix3            += tx;
 489             fiy3            += ty;
 490             fiz3            += tz;
 491             f[j_coord_offset+DIM*1+XX] -= tx;
 492             f[j_coord_offset+DIM*1+YY] -= ty;
 493             f[j_coord_offset+DIM*1+ZZ] -= tz;
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             /* REACTION-FIELD ELECTROSTATICS */
 500             velec            = qq32*(rinv32+krf*rsq32-crf);
 501             felec            = qq32*(rinv32*rinvsq32-krf2);
 502
 503             /* Update potential sums from outer loop */
 504             velecsum        += velec;
 505
 506             fscal            = felec;
 507
 508             /* Calculate temporary vectorial force */
 509             tx               = fscal*dx32;
 510             ty               = fscal*dy32;
 511             tz               = fscal*dz32;
 512
 513             /* Update vectorial force */
 514             fix3            += tx;
 515             fiy3            += ty;
 516             fiz3            += tz;
 517             f[j_coord_offset+DIM*2+XX] -= tx;
 518             f[j_coord_offset+DIM*2+YY] -= ty;
 519             f[j_coord_offset+DIM*2+ZZ] -= tz;
 520
 521             /**************************
 522              * CALCULATE INTERACTIONS *
 523              **************************/
 524
 525             /* REACTION-FIELD ELECTROSTATICS */
 526             velec            = qq33*(rinv33+krf*rsq33-crf);
 527             felec            = qq33*(rinv33*rinvsq33-krf2);
 528
 529             /* Update potential sums from outer loop */
 530             velecsum        += velec;
 531
 532             fscal            = felec;
 533
 534             /* Calculate temporary vectorial force */
 535             tx               = fscal*dx33;
 536             ty               = fscal*dy33;
 537             tz               = fscal*dz33;
 538
 539             /* Update vectorial force */
 540             fix3            += tx;
 541             fiy3            += ty;
 542             fiz3            += tz;
 543             f[j_coord_offset+DIM*3+XX] -= tx;
 544             f[j_coord_offset+DIM*3+YY] -= ty;
 545             f[j_coord_offset+DIM*3+ZZ] -= tz;
 546
 547             /* Inner loop uses 311 flops */
 548         }
 549         /* End of innermost loop */
 550
 551         tx = ty = tz = 0;
 552         f[i_coord_offset+DIM*0+XX] += fix0;
 553         f[i_coord_offset+DIM*0+YY] += fiy0;
 554         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 555         tx                         += fix0;
 556         ty                         += fiy0;
 557         tz                         += fiz0;
 558         f[i_coord_offset+DIM*1+XX] += fix1;
 559         f[i_coord_offset+DIM*1+YY] += fiy1;
 560         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 561         tx                         += fix1;
 562         ty                         += fiy1;
 563         tz                         += fiz1;
 564         f[i_coord_offset+DIM*2+XX] += fix2;
 565         f[i_coord_offset+DIM*2+YY] += fiy2;
 566         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 567         tx                         += fix2;
 568         ty                         += fiy2;
 569         tz                         += fiz2;
 570         f[i_coord_offset+DIM*3+XX] += fix3;
 571         f[i_coord_offset+DIM*3+YY] += fiy3;
 572         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 573         tx                         += fix3;
 574         ty                         += fiy3;
 575         tz                         += fiz3;
 576         fshift[i_shift_offset+XX]  += tx;
 577         fshift[i_shift_offset+YY]  += ty;
 578         fshift[i_shift_offset+ZZ]  += tz;
 579
 580         ggid                        = gid[iidx];
 581         /* Update potential energies */
 582         kernel_data->energygrp_elec[ggid] += velecsum;
 583         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 584
 585         /* Increment number of inner iterations */
 586         inneriter                  += j_index_end - j_index_start;
 587
 588         /* Outer loop uses 41 flops */
 589     }
 590
 591     /* Increment number of outer iterations */
 592     outeriter        += nri;
 593
 594     /* Update outer/inner flops */
 595
 596     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*311);
 597 }
 598 /*
 599  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_c
 600  * Electrostatics interaction: ReactionField
 601  * VdW interaction:            LennardJones
 602  * Geometry:                   Water4-Water4
 603  * Calculate force/pot:        Force
 604  */
 605 void
 606 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_c
 607                     (t_nblist                    * gmx_restrict       nlist,
 608                      rvec                        * gmx_restrict          xx,
 609                      rvec                        * gmx_restrict          ff,
 610                      t_forcerec                  * gmx_restrict          fr,
 611                      t_mdatoms                   * gmx_restrict     mdatoms,
 612                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 613                      t_nrnb                      * gmx_restrict        nrnb)
 614 {
 615     int              i_shift_offset,i_coord_offset,j_coord_offset;
 616     int              j_index_start,j_index_end;
 617     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 618     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 619     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 620     real             *shiftvec,*fshift,*x,*f;
 621     int              vdwioffset0;
 622     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 623     int              vdwioffset1;
 624     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 625     int              vdwioffset2;
 626     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 627     int              vdwioffset3;
 628     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 629     int              vdwjidx0;
 630     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 631     int              vdwjidx1;
 632     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 633     int              vdwjidx2;
 634     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 635     int              vdwjidx3;
 636     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 637     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 638     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 639     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 640     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 641     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 642     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 643     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 644     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 645     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 646     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 647     real             velec,felec,velecsum,facel,crf,krf,krf2;
 648     real             *charge;
 649     int              nvdwtype;
 650     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 651     int              *vdwtype;
 652     real             *vdwparam;
 653
 654     x                = xx[0];
 655     f                = ff[0];
 656
 657     nri              = nlist->nri;
 658     iinr             = nlist->iinr;
 659     jindex           = nlist->jindex;
 660     jjnr             = nlist->jjnr;
 661     shiftidx         = nlist->shift;
 662     gid              = nlist->gid;
 663     shiftvec         = fr->shift_vec[0];
 664     fshift           = fr->fshift[0];
 665     facel            = fr->epsfac;
 666     charge           = mdatoms->chargeA;
 667     krf              = fr->ic->k_rf;
 668     krf2             = krf*2.0;
 669     crf              = fr->ic->c_rf;
 670     nvdwtype         = fr->ntype;
 671     vdwparam         = fr->nbfp;
 672     vdwtype          = mdatoms->typeA;
 673
 674     /* Setup water-specific parameters */
 675     inr              = nlist->iinr[0];
 676     iq1              = facel*charge[inr+1];
 677     iq2              = facel*charge[inr+2];
 678     iq3              = facel*charge[inr+3];
 679     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 680
 681     jq1              = charge[inr+1];
 682     jq2              = charge[inr+2];
 683     jq3              = charge[inr+3];
 684     vdwjidx0         = 2*vdwtype[inr+0];
 685     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 686     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 687     qq11             = iq1*jq1;
 688     qq12             = iq1*jq2;
 689     qq13             = iq1*jq3;
 690     qq21             = iq2*jq1;
 691     qq22             = iq2*jq2;
 692     qq23             = iq2*jq3;
 693     qq31             = iq3*jq1;
 694     qq32             = iq3*jq2;
 695     qq33             = iq3*jq3;
 696
 697     outeriter        = 0;
 698     inneriter        = 0;
 699
 700     /* Start outer loop over neighborlists */
 701     for(iidx=0; iidx<nri; iidx++)
 702     {
 703         /* Load shift vector for this list */
 704         i_shift_offset   = DIM*shiftidx[iidx];
 705         shX              = shiftvec[i_shift_offset+XX];
 706         shY              = shiftvec[i_shift_offset+YY];
 707         shZ              = shiftvec[i_shift_offset+ZZ];
 708
 709         /* Load limits for loop over neighbors */
 710         j_index_start    = jindex[iidx];
 711         j_index_end      = jindex[iidx+1];
 712
 713         /* Get outer coordinate index */
 714         inr              = iinr[iidx];
 715         i_coord_offset   = DIM*inr;
 716
 717         /* Load i particle coords and add shift vector */
 718         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 719         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 720         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 721         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 722         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 723         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 724         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 725         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 726         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 727         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 728         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 729         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 730
 731         fix0             = 0.0;
 732         fiy0             = 0.0;
 733         fiz0             = 0.0;
 734         fix1             = 0.0;
 735         fiy1             = 0.0;
 736         fiz1             = 0.0;
 737         fix2             = 0.0;
 738         fiy2             = 0.0;
 739         fiz2             = 0.0;
 740         fix3             = 0.0;
 741         fiy3             = 0.0;
 742         fiz3             = 0.0;
 743
 744         /* Start inner kernel loop */
 745         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 746         {
 747             /* Get j neighbor index, and coordinate index */
 748             jnr              = jjnr[jidx];
 749             j_coord_offset   = DIM*jnr;
 750
 751             /* load j atom coordinates */
 752             jx0              = x[j_coord_offset+DIM*0+XX];
 753             jy0              = x[j_coord_offset+DIM*0+YY];
 754             jz0              = x[j_coord_offset+DIM*0+ZZ];
 755             jx1              = x[j_coord_offset+DIM*1+XX];
 756             jy1              = x[j_coord_offset+DIM*1+YY];
 757             jz1              = x[j_coord_offset+DIM*1+ZZ];
 758             jx2              = x[j_coord_offset+DIM*2+XX];
 759             jy2              = x[j_coord_offset+DIM*2+YY];
 760             jz2              = x[j_coord_offset+DIM*2+ZZ];
 761             jx3              = x[j_coord_offset+DIM*3+XX];
 762             jy3              = x[j_coord_offset+DIM*3+YY];
 763             jz3              = x[j_coord_offset+DIM*3+ZZ];
 764
 765             /* Calculate displacement vector */
 766             dx00             = ix0 - jx0;
 767             dy00             = iy0 - jy0;
 768             dz00             = iz0 - jz0;
 769             dx11             = ix1 - jx1;
 770             dy11             = iy1 - jy1;
 771             dz11             = iz1 - jz1;
 772             dx12             = ix1 - jx2;
 773             dy12             = iy1 - jy2;
 774             dz12             = iz1 - jz2;
 775             dx13             = ix1 - jx3;
 776             dy13             = iy1 - jy3;
 777             dz13             = iz1 - jz3;
 778             dx21             = ix2 - jx1;
 779             dy21             = iy2 - jy1;
 780             dz21             = iz2 - jz1;
 781             dx22             = ix2 - jx2;
 782             dy22             = iy2 - jy2;
 783             dz22             = iz2 - jz2;
 784             dx23             = ix2 - jx3;
 785             dy23             = iy2 - jy3;
 786             dz23             = iz2 - jz3;
 787             dx31             = ix3 - jx1;
 788             dy31             = iy3 - jy1;
 789             dz31             = iz3 - jz1;
 790             dx32             = ix3 - jx2;
 791             dy32             = iy3 - jy2;
 792             dz32             = iz3 - jz2;
 793             dx33             = ix3 - jx3;
 794             dy33             = iy3 - jy3;
 795             dz33             = iz3 - jz3;
 796
 797             /* Calculate squared distance and things based on it */
 798             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 799             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 800             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 801             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 802             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 803             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 804             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 805             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 806             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 807             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 808
 809             rinv11           = gmx_invsqrt(rsq11);
 810             rinv12           = gmx_invsqrt(rsq12);
 811             rinv13           = gmx_invsqrt(rsq13);
 812             rinv21           = gmx_invsqrt(rsq21);
 813             rinv22           = gmx_invsqrt(rsq22);
 814             rinv23           = gmx_invsqrt(rsq23);
 815             rinv31           = gmx_invsqrt(rsq31);
 816             rinv32           = gmx_invsqrt(rsq32);
 817             rinv33           = gmx_invsqrt(rsq33);
 818
 819             rinvsq00         = 1.0/rsq00;
 820             rinvsq11         = rinv11*rinv11;
 821             rinvsq12         = rinv12*rinv12;
 822             rinvsq13         = rinv13*rinv13;
 823             rinvsq21         = rinv21*rinv21;
 824             rinvsq22         = rinv22*rinv22;
 825             rinvsq23         = rinv23*rinv23;
 826             rinvsq31         = rinv31*rinv31;
 827             rinvsq32         = rinv32*rinv32;
 828             rinvsq33         = rinv33*rinv33;
 829
 830             /**************************
 831              * CALCULATE INTERACTIONS *
 832              **************************/
 833
 834             /* LENNARD-JONES DISPERSION/REPULSION */
 835
 836             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 837             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 838
 839             fscal            = fvdw;
 840
 841             /* Calculate temporary vectorial force */
 842             tx               = fscal*dx00;
 843             ty               = fscal*dy00;
 844             tz               = fscal*dz00;
 845
 846             /* Update vectorial force */
 847             fix0            += tx;
 848             fiy0            += ty;
 849             fiz0            += tz;
 850             f[j_coord_offset+DIM*0+XX] -= tx;
 851             f[j_coord_offset+DIM*0+YY] -= ty;
 852             f[j_coord_offset+DIM*0+ZZ] -= tz;
 853
 854             /**************************
 855              * CALCULATE INTERACTIONS *
 856              **************************/
 857
 858             /* REACTION-FIELD ELECTROSTATICS */
 859             felec            = qq11*(rinv11*rinvsq11-krf2);
 860
 861             fscal            = felec;
 862
 863             /* Calculate temporary vectorial force */
 864             tx               = fscal*dx11;
 865             ty               = fscal*dy11;
 866             tz               = fscal*dz11;
 867
 868             /* Update vectorial force */
 869             fix1            += tx;
 870             fiy1            += ty;
 871             fiz1            += tz;
 872             f[j_coord_offset+DIM*1+XX] -= tx;
 873             f[j_coord_offset+DIM*1+YY] -= ty;
 874             f[j_coord_offset+DIM*1+ZZ] -= tz;
 875
 876             /**************************
 877              * CALCULATE INTERACTIONS *
 878              **************************/
 879
 880             /* REACTION-FIELD ELECTROSTATICS */
 881             felec            = qq12*(rinv12*rinvsq12-krf2);
 882
 883             fscal            = felec;
 884
 885             /* Calculate temporary vectorial force */
 886             tx               = fscal*dx12;
 887             ty               = fscal*dy12;
 888             tz               = fscal*dz12;
 889
 890             /* Update vectorial force */
 891             fix1            += tx;
 892             fiy1            += ty;
 893             fiz1            += tz;
 894             f[j_coord_offset+DIM*2+XX] -= tx;
 895             f[j_coord_offset+DIM*2+YY] -= ty;
 896             f[j_coord_offset+DIM*2+ZZ] -= tz;
 897
 898             /**************************
 899              * CALCULATE INTERACTIONS *
 900              **************************/
 901
 902             /* REACTION-FIELD ELECTROSTATICS */
 903             felec            = qq13*(rinv13*rinvsq13-krf2);
 904
 905             fscal            = felec;
 906
 907             /* Calculate temporary vectorial force */
 908             tx               = fscal*dx13;
 909             ty               = fscal*dy13;
 910             tz               = fscal*dz13;
 911
 912             /* Update vectorial force */
 913             fix1            += tx;
 914             fiy1            += ty;
 915             fiz1            += tz;
 916             f[j_coord_offset+DIM*3+XX] -= tx;
 917             f[j_coord_offset+DIM*3+YY] -= ty;
 918             f[j_coord_offset+DIM*3+ZZ] -= tz;
 919
 920             /**************************
 921              * CALCULATE INTERACTIONS *
 922              **************************/
 923
 924             /* REACTION-FIELD ELECTROSTATICS */
 925             felec            = qq21*(rinv21*rinvsq21-krf2);
 926
 927             fscal            = felec;
 928
 929             /* Calculate temporary vectorial force */
 930             tx               = fscal*dx21;
 931             ty               = fscal*dy21;
 932             tz               = fscal*dz21;
 933
 934             /* Update vectorial force */
 935             fix2            += tx;
 936             fiy2            += ty;
 937             fiz2            += tz;
 938             f[j_coord_offset+DIM*1+XX] -= tx;
 939             f[j_coord_offset+DIM*1+YY] -= ty;
 940             f[j_coord_offset+DIM*1+ZZ] -= tz;
 941
 942             /**************************
 943              * CALCULATE INTERACTIONS *
 944              **************************/
 945
 946             /* REACTION-FIELD ELECTROSTATICS */
 947             felec            = qq22*(rinv22*rinvsq22-krf2);
 948
 949             fscal            = felec;
 950
 951             /* Calculate temporary vectorial force */
 952             tx               = fscal*dx22;
 953             ty               = fscal*dy22;
 954             tz               = fscal*dz22;
 955
 956             /* Update vectorial force */
 957             fix2            += tx;
 958             fiy2            += ty;
 959             fiz2            += tz;
 960             f[j_coord_offset+DIM*2+XX] -= tx;
 961             f[j_coord_offset+DIM*2+YY] -= ty;
 962             f[j_coord_offset+DIM*2+ZZ] -= tz;
 963
 964             /**************************
 965              * CALCULATE INTERACTIONS *
 966              **************************/
 967
 968             /* REACTION-FIELD ELECTROSTATICS */
 969             felec            = qq23*(rinv23*rinvsq23-krf2);
 970
 971             fscal            = felec;
 972
 973             /* Calculate temporary vectorial force */
 974             tx               = fscal*dx23;
 975             ty               = fscal*dy23;
 976             tz               = fscal*dz23;
 977
 978             /* Update vectorial force */
 979             fix2            += tx;
 980             fiy2            += ty;
 981             fiz2            += tz;
 982             f[j_coord_offset+DIM*3+XX] -= tx;
 983             f[j_coord_offset+DIM*3+YY] -= ty;
 984             f[j_coord_offset+DIM*3+ZZ] -= tz;
 985
 986             /**************************
 987              * CALCULATE INTERACTIONS *
 988              **************************/
 989
 990             /* REACTION-FIELD ELECTROSTATICS */
 991             felec            = qq31*(rinv31*rinvsq31-krf2);
 992
 993             fscal            = felec;
 994
 995             /* Calculate temporary vectorial force */
 996             tx               = fscal*dx31;
 997             ty               = fscal*dy31;
 998             tz               = fscal*dz31;
 999
1000             /* Update vectorial force */
1001             fix3            += tx;
1002             fiy3            += ty;
1003             fiz3            += tz;
1004             f[j_coord_offset+DIM*1+XX] -= tx;
1005             f[j_coord_offset+DIM*1+YY] -= ty;
1006             f[j_coord_offset+DIM*1+ZZ] -= tz;
1007
1008             /**************************
1009              * CALCULATE INTERACTIONS *
1010              **************************/
1011
1012             /* REACTION-FIELD ELECTROSTATICS */
1013             felec            = qq32*(rinv32*rinvsq32-krf2);
1014
1015             fscal            = felec;
1016
1017             /* Calculate temporary vectorial force */
1018             tx               = fscal*dx32;
1019             ty               = fscal*dy32;
1020             tz               = fscal*dz32;
1021
1022             /* Update vectorial force */
1023             fix3            += tx;
1024             fiy3            += ty;
1025             fiz3            += tz;
1026             f[j_coord_offset+DIM*2+XX] -= tx;
1027             f[j_coord_offset+DIM*2+YY] -= ty;
1028             f[j_coord_offset+DIM*2+ZZ] -= tz;
1029
1030             /**************************
1031              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             /* REACTION-FIELD ELECTROSTATICS */
1035             felec            = qq33*(rinv33*rinvsq33-krf2);
1036
1037             fscal            = felec;
1038
1039             /* Calculate temporary vectorial force */
1040             tx               = fscal*dx33;
1041             ty               = fscal*dy33;
1042             tz               = fscal*dz33;
1043
1044             /* Update vectorial force */
1045             fix3            += tx;
1046             fiy3            += ty;
1047             fiz3            += tz;
1048             f[j_coord_offset+DIM*3+XX] -= tx;
1049             f[j_coord_offset+DIM*3+YY] -= ty;
1050             f[j_coord_offset+DIM*3+ZZ] -= tz;
1051
1052             /* Inner loop uses 261 flops */
1053         }
1054         /* End of innermost loop */
1055
1056         tx = ty = tz = 0;
1057         f[i_coord_offset+DIM*0+XX] += fix0;
1058         f[i_coord_offset+DIM*0+YY] += fiy0;
1059         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1060         tx                         += fix0;
1061         ty                         += fiy0;
1062         tz                         += fiz0;
1063         f[i_coord_offset+DIM*1+XX] += fix1;
1064         f[i_coord_offset+DIM*1+YY] += fiy1;
1065         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1066         tx                         += fix1;
1067         ty                         += fiy1;
1068         tz                         += fiz1;
1069         f[i_coord_offset+DIM*2+XX] += fix2;
1070         f[i_coord_offset+DIM*2+YY] += fiy2;
1071         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1072         tx                         += fix2;
1073         ty                         += fiy2;
1074         tz                         += fiz2;
1075         f[i_coord_offset+DIM*3+XX] += fix3;
1076         f[i_coord_offset+DIM*3+YY] += fiy3;
1077         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1078         tx                         += fix3;
1079         ty                         += fiy3;
1080         tz                         += fiz3;
1081         fshift[i_shift_offset+XX]  += tx;
1082         fshift[i_shift_offset+YY]  += ty;
1083         fshift[i_shift_offset+ZZ]  += tz;
1084
1085         /* Increment number of inner iterations */
1086         inneriter                  += j_index_end - j_index_start;
1087
1088         /* Outer loop uses 39 flops */
1089     }
1090
1091     /* Increment number of outer iterations */
1092     outeriter        += nri;
1093
1094     /* Update outer/inner flops */
1095
1096     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*261);
1097 }