src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwNone_GeomW4P1_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_GeomW4P1_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            None
  37  * Geometry:                   Water4-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwNone_GeomW4P1_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              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  65     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  66     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  67     real             velec,felec,velecsum,facel,crf,krf,krf2;
  68     real             *charge;
  69
  70     x                = xx[0];
  71     f                = ff[0];
  72
  73     nri              = nlist->nri;
  74     iinr             = nlist->iinr;
  75     jindex           = nlist->jindex;
  76     jjnr             = nlist->jjnr;
  77     shiftidx         = nlist->shift;
  78     gid              = nlist->gid;
  79     shiftvec         = fr->shift_vec[0];
  80     fshift           = fr->fshift[0];
  81     facel            = fr->epsfac;
  82     charge           = mdatoms->chargeA;
  83
  84     /* Setup water-specific parameters */
  85     inr              = nlist->iinr[0];
  86     iq1              = facel*charge[inr+1];
  87     iq2              = facel*charge[inr+2];
  88     iq3              = facel*charge[inr+3];
  89
  90     outeriter        = 0;
  91     inneriter        = 0;
  92
  93     /* Start outer loop over neighborlists */
  94     for(iidx=0; iidx<nri; iidx++)
  95     {
  96         /* Load shift vector for this list */
  97         i_shift_offset   = DIM*shiftidx[iidx];
  98         shX              = shiftvec[i_shift_offset+XX];
  99         shY              = shiftvec[i_shift_offset+YY];
 100         shZ              = shiftvec[i_shift_offset+ZZ];
 101
 102         /* Load limits for loop over neighbors */
 103         j_index_start    = jindex[iidx];
 104         j_index_end      = jindex[iidx+1];
 105
 106         /* Get outer coordinate index */
 107         inr              = iinr[iidx];
 108         i_coord_offset   = DIM*inr;
 109
 110         /* Load i particle coords and add shift vector */
 111         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 112         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 113         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 114         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 115         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 116         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 117         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 118         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 119         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 120
 121         fix1             = 0.0;
 122         fiy1             = 0.0;
 123         fiz1             = 0.0;
 124         fix2             = 0.0;
 125         fiy2             = 0.0;
 126         fiz2             = 0.0;
 127         fix3             = 0.0;
 128         fiy3             = 0.0;
 129         fiz3             = 0.0;
 130
 131         /* Reset potential sums */
 132         velecsum         = 0.0;
 133
 134         /* Start inner kernel loop */
 135         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 136         {
 137             /* Get j neighbor index, and coordinate index */
 138             jnr              = jjnr[jidx];
 139             j_coord_offset   = DIM*jnr;
 140
 141             /* load j atom coordinates */
 142             jx0              = x[j_coord_offset+DIM*0+XX];
 143             jy0              = x[j_coord_offset+DIM*0+YY];
 144             jz0              = x[j_coord_offset+DIM*0+ZZ];
 145
 146             /* Calculate displacement vector */
 147             dx10             = ix1 - jx0;
 148             dy10             = iy1 - jy0;
 149             dz10             = iz1 - jz0;
 150             dx20             = ix2 - jx0;
 151             dy20             = iy2 - jy0;
 152             dz20             = iz2 - jz0;
 153             dx30             = ix3 - jx0;
 154             dy30             = iy3 - jy0;
 155             dz30             = iz3 - jz0;
 156
 157             /* Calculate squared distance and things based on it */
 158             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 159             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 160             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 161
 162             rinv10           = gmx_invsqrt(rsq10);
 163             rinv20           = gmx_invsqrt(rsq20);
 164             rinv30           = gmx_invsqrt(rsq30);
 165
 166             rinvsq10         = rinv10*rinv10;
 167             rinvsq20         = rinv20*rinv20;
 168             rinvsq30         = rinv30*rinv30;
 169
 170             /* Load parameters for j particles */
 171             jq0              = charge[jnr+0];
 172
 173             /**************************
 174              * CALCULATE INTERACTIONS *
 175              **************************/
 176
 177             qq10             = iq1*jq0;
 178
 179             /* COULOMB ELECTROSTATICS */
 180             velec            = qq10*rinv10;
 181             felec            = velec*rinvsq10;
 182
 183             /* Update potential sums from outer loop */
 184             velecsum        += velec;
 185
 186             fscal            = felec;
 187
 188             /* Calculate temporary vectorial force */
 189             tx               = fscal*dx10;
 190             ty               = fscal*dy10;
 191             tz               = fscal*dz10;
 192
 193             /* Update vectorial force */
 194             fix1            += tx;
 195             fiy1            += ty;
 196             fiz1            += tz;
 197             f[j_coord_offset+DIM*0+XX] -= tx;
 198             f[j_coord_offset+DIM*0+YY] -= ty;
 199             f[j_coord_offset+DIM*0+ZZ] -= tz;
 200
 201             /**************************
 202              * CALCULATE INTERACTIONS *
 203              **************************/
 204
 205             qq20             = iq2*jq0;
 206
 207             /* COULOMB ELECTROSTATICS */
 208             velec            = qq20*rinv20;
 209             felec            = velec*rinvsq20;
 210
 211             /* Update potential sums from outer loop */
 212             velecsum        += velec;
 213
 214             fscal            = felec;
 215
 216             /* Calculate temporary vectorial force */
 217             tx               = fscal*dx20;
 218             ty               = fscal*dy20;
 219             tz               = fscal*dz20;
 220
 221             /* Update vectorial force */
 222             fix2            += tx;
 223             fiy2            += ty;
 224             fiz2            += tz;
 225             f[j_coord_offset+DIM*0+XX] -= tx;
 226             f[j_coord_offset+DIM*0+YY] -= ty;
 227             f[j_coord_offset+DIM*0+ZZ] -= tz;
 228
 229             /**************************
 230              * CALCULATE INTERACTIONS *
 231              **************************/
 232
 233             qq30             = iq3*jq0;
 234
 235             /* COULOMB ELECTROSTATICS */
 236             velec            = qq30*rinv30;
 237             felec            = velec*rinvsq30;
 238
 239             /* Update potential sums from outer loop */
 240             velecsum        += velec;
 241
 242             fscal            = felec;
 243
 244             /* Calculate temporary vectorial force */
 245             tx               = fscal*dx30;
 246             ty               = fscal*dy30;
 247             tz               = fscal*dz30;
 248
 249             /* Update vectorial force */
 250             fix3            += tx;
 251             fiy3            += ty;
 252             fiz3            += tz;
 253             f[j_coord_offset+DIM*0+XX] -= tx;
 254             f[j_coord_offset+DIM*0+YY] -= ty;
 255             f[j_coord_offset+DIM*0+ZZ] -= tz;
 256
 257             /* Inner loop uses 84 flops */
 258         }
 259         /* End of innermost loop */
 260
 261         tx = ty = tz = 0;
 262         f[i_coord_offset+DIM*1+XX] += fix1;
 263         f[i_coord_offset+DIM*1+YY] += fiy1;
 264         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 265         tx                         += fix1;
 266         ty                         += fiy1;
 267         tz                         += fiz1;
 268         f[i_coord_offset+DIM*2+XX] += fix2;
 269         f[i_coord_offset+DIM*2+YY] += fiy2;
 270         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 271         tx                         += fix2;
 272         ty                         += fiy2;
 273         tz                         += fiz2;
 274         f[i_coord_offset+DIM*3+XX] += fix3;
 275         f[i_coord_offset+DIM*3+YY] += fiy3;
 276         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 277         tx                         += fix3;
 278         ty                         += fiy3;
 279         tz                         += fiz3;
 280         fshift[i_shift_offset+XX]  += tx;
 281         fshift[i_shift_offset+YY]  += ty;
 282         fshift[i_shift_offset+ZZ]  += tz;
 283
 284         ggid                        = gid[iidx];
 285         /* Update potential energies */
 286         kernel_data->energygrp_elec[ggid] += velecsum;
 287
 288         /* Increment number of inner iterations */
 289         inneriter                  += j_index_end - j_index_start;
 290
 291         /* Outer loop uses 31 flops */
 292     }
 293
 294     /* Increment number of outer iterations */
 295     outeriter        += nri;
 296
 297     /* Update outer/inner flops */
 298
 299     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_VF,outeriter*31 + inneriter*84);
 300 }
 301 /*
 302  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW4P1_F_c
 303  * Electrostatics interaction: Coulomb
 304  * VdW interaction:            None
 305  * Geometry:                   Water4-Particle
 306  * Calculate force/pot:        Force
 307  */
 308 void
 309 nb_kernel_ElecCoul_VdwNone_GeomW4P1_F_c
 310                     (t_nblist * gmx_restrict                nlist,
 311                      rvec * gmx_restrict                    xx,
 312                      rvec * gmx_restrict                    ff,
 313                      t_forcerec * gmx_restrict              fr,
 314                      t_mdatoms * gmx_restrict               mdatoms,
 315                      nb_kernel_data_t * gmx_restrict        kernel_data,
 316                      t_nrnb * gmx_restrict                  nrnb)
 317 {
 318     int              i_shift_offset,i_coord_offset,j_coord_offset;
 319     int              j_index_start,j_index_end;
 320     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 321     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 322     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 323     real             *shiftvec,*fshift,*x,*f;
 324     int              vdwioffset1;
 325     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 326     int              vdwioffset2;
 327     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 328     int              vdwioffset3;
 329     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 330     int              vdwjidx0;
 331     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 332     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 333     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 334     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 335     real             velec,felec,velecsum,facel,crf,krf,krf2;
 336     real             *charge;
 337
 338     x                = xx[0];
 339     f                = ff[0];
 340
 341     nri              = nlist->nri;
 342     iinr             = nlist->iinr;
 343     jindex           = nlist->jindex;
 344     jjnr             = nlist->jjnr;
 345     shiftidx         = nlist->shift;
 346     gid              = nlist->gid;
 347     shiftvec         = fr->shift_vec[0];
 348     fshift           = fr->fshift[0];
 349     facel            = fr->epsfac;
 350     charge           = mdatoms->chargeA;
 351
 352     /* Setup water-specific parameters */
 353     inr              = nlist->iinr[0];
 354     iq1              = facel*charge[inr+1];
 355     iq2              = facel*charge[inr+2];
 356     iq3              = facel*charge[inr+3];
 357
 358     outeriter        = 0;
 359     inneriter        = 0;
 360
 361     /* Start outer loop over neighborlists */
 362     for(iidx=0; iidx<nri; iidx++)
 363     {
 364         /* Load shift vector for this list */
 365         i_shift_offset   = DIM*shiftidx[iidx];
 366         shX              = shiftvec[i_shift_offset+XX];
 367         shY              = shiftvec[i_shift_offset+YY];
 368         shZ              = shiftvec[i_shift_offset+ZZ];
 369
 370         /* Load limits for loop over neighbors */
 371         j_index_start    = jindex[iidx];
 372         j_index_end      = jindex[iidx+1];
 373
 374         /* Get outer coordinate index */
 375         inr              = iinr[iidx];
 376         i_coord_offset   = DIM*inr;
 377
 378         /* Load i particle coords and add shift vector */
 379         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 380         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 381         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 382         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 383         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 384         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 385         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 386         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 387         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 388
 389         fix1             = 0.0;
 390         fiy1             = 0.0;
 391         fiz1             = 0.0;
 392         fix2             = 0.0;
 393         fiy2             = 0.0;
 394         fiz2             = 0.0;
 395         fix3             = 0.0;
 396         fiy3             = 0.0;
 397         fiz3             = 0.0;
 398
 399         /* Start inner kernel loop */
 400         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 401         {
 402             /* Get j neighbor index, and coordinate index */
 403             jnr              = jjnr[jidx];
 404             j_coord_offset   = DIM*jnr;
 405
 406             /* load j atom coordinates */
 407             jx0              = x[j_coord_offset+DIM*0+XX];
 408             jy0              = x[j_coord_offset+DIM*0+YY];
 409             jz0              = x[j_coord_offset+DIM*0+ZZ];
 410
 411             /* Calculate displacement vector */
 412             dx10             = ix1 - jx0;
 413             dy10             = iy1 - jy0;
 414             dz10             = iz1 - jz0;
 415             dx20             = ix2 - jx0;
 416             dy20             = iy2 - jy0;
 417             dz20             = iz2 - jz0;
 418             dx30             = ix3 - jx0;
 419             dy30             = iy3 - jy0;
 420             dz30             = iz3 - jz0;
 421
 422             /* Calculate squared distance and things based on it */
 423             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 424             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 425             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 426
 427             rinv10           = gmx_invsqrt(rsq10);
 428             rinv20           = gmx_invsqrt(rsq20);
 429             rinv30           = gmx_invsqrt(rsq30);
 430
 431             rinvsq10         = rinv10*rinv10;
 432             rinvsq20         = rinv20*rinv20;
 433             rinvsq30         = rinv30*rinv30;
 434
 435             /* Load parameters for j particles */
 436             jq0              = charge[jnr+0];
 437
 438             /**************************
 439              * CALCULATE INTERACTIONS *
 440              **************************/
 441
 442             qq10             = iq1*jq0;
 443
 444             /* COULOMB ELECTROSTATICS */
 445             velec            = qq10*rinv10;
 446             felec            = velec*rinvsq10;
 447
 448             fscal            = felec;
 449
 450             /* Calculate temporary vectorial force */
 451             tx               = fscal*dx10;
 452             ty               = fscal*dy10;
 453             tz               = fscal*dz10;
 454
 455             /* Update vectorial force */
 456             fix1            += tx;
 457             fiy1            += ty;
 458             fiz1            += tz;
 459             f[j_coord_offset+DIM*0+XX] -= tx;
 460             f[j_coord_offset+DIM*0+YY] -= ty;
 461             f[j_coord_offset+DIM*0+ZZ] -= tz;
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             qq20             = iq2*jq0;
 468
 469             /* COULOMB ELECTROSTATICS */
 470             velec            = qq20*rinv20;
 471             felec            = velec*rinvsq20;
 472
 473             fscal            = felec;
 474
 475             /* Calculate temporary vectorial force */
 476             tx               = fscal*dx20;
 477             ty               = fscal*dy20;
 478             tz               = fscal*dz20;
 479
 480             /* Update vectorial force */
 481             fix2            += tx;
 482             fiy2            += ty;
 483             fiz2            += tz;
 484             f[j_coord_offset+DIM*0+XX] -= tx;
 485             f[j_coord_offset+DIM*0+YY] -= ty;
 486             f[j_coord_offset+DIM*0+ZZ] -= tz;
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             qq30             = iq3*jq0;
 493
 494             /* COULOMB ELECTROSTATICS */
 495             velec            = qq30*rinv30;
 496             felec            = velec*rinvsq30;
 497
 498             fscal            = felec;
 499
 500             /* Calculate temporary vectorial force */
 501             tx               = fscal*dx30;
 502             ty               = fscal*dy30;
 503             tz               = fscal*dz30;
 504
 505             /* Update vectorial force */
 506             fix3            += tx;
 507             fiy3            += ty;
 508             fiz3            += tz;
 509             f[j_coord_offset+DIM*0+XX] -= tx;
 510             f[j_coord_offset+DIM*0+YY] -= ty;
 511             f[j_coord_offset+DIM*0+ZZ] -= tz;
 512
 513             /* Inner loop uses 81 flops */
 514         }
 515         /* End of innermost loop */
 516
 517         tx = ty = tz = 0;
 518         f[i_coord_offset+DIM*1+XX] += fix1;
 519         f[i_coord_offset+DIM*1+YY] += fiy1;
 520         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 521         tx                         += fix1;
 522         ty                         += fiy1;
 523         tz                         += fiz1;
 524         f[i_coord_offset+DIM*2+XX] += fix2;
 525         f[i_coord_offset+DIM*2+YY] += fiy2;
 526         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 527         tx                         += fix2;
 528         ty                         += fiy2;
 529         tz                         += fiz2;
 530         f[i_coord_offset+DIM*3+XX] += fix3;
 531         f[i_coord_offset+DIM*3+YY] += fiy3;
 532         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 533         tx                         += fix3;
 534         ty                         += fiy3;
 535         tz                         += fiz3;
 536         fshift[i_shift_offset+XX]  += tx;
 537         fshift[i_shift_offset+YY]  += ty;
 538         fshift[i_shift_offset+ZZ]  += tz;
 539
 540         /* Increment number of inner iterations */
 541         inneriter                  += j_index_end - j_index_start;
 542
 543         /* Outer loop uses 30 flops */
 544     }
 545
 546     /* Increment number of outer iterations */
 547     outeriter        += nri;
 548
 549     /* Update outer/inner flops */
 550
 551     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4_F,outeriter*30 + inneriter*81);
 552 }