src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwNone_GeomW3P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3P1_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwNone_GeomW3P1_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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85
  86     x                = xx[0];
  87     f                = ff[0];
  88
  89     nri              = nlist->nri;
  90     iinr             = nlist->iinr;
  91     jindex           = nlist->jindex;
  92     jjnr             = nlist->jjnr;
  93     shiftidx         = nlist->shift;
  94     gid              = nlist->gid;
  95     shiftvec         = fr->shift_vec[0];
  96     fshift           = fr->fshift[0];
  97     facel            = fr->epsfac;
  98     charge           = mdatoms->chargeA;
  99
 100     /* Setup water-specific parameters */
 101     inr              = nlist->iinr[0];
 102     iq0              = facel*charge[inr+0];
 103     iq1              = facel*charge[inr+1];
 104     iq2              = facel*charge[inr+2];
 105
 106     outeriter        = 0;
 107     inneriter        = 0;
 108
 109     /* Start outer loop over neighborlists */
 110     for(iidx=0; iidx<nri; iidx++)
 111     {
 112         /* Load shift vector for this list */
 113         i_shift_offset   = DIM*shiftidx[iidx];
 114         shX              = shiftvec[i_shift_offset+XX];
 115         shY              = shiftvec[i_shift_offset+YY];
 116         shZ              = shiftvec[i_shift_offset+ZZ];
 117
 118         /* Load limits for loop over neighbors */
 119         j_index_start    = jindex[iidx];
 120         j_index_end      = jindex[iidx+1];
 121
 122         /* Get outer coordinate index */
 123         inr              = iinr[iidx];
 124         i_coord_offset   = DIM*inr;
 125
 126         /* Load i particle coords and add shift vector */
 127         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 128         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 129         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 130         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 131         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 132         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 133         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 134         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 135         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 136
 137         fix0             = 0.0;
 138         fiy0             = 0.0;
 139         fiz0             = 0.0;
 140         fix1             = 0.0;
 141         fiy1             = 0.0;
 142         fiz1             = 0.0;
 143         fix2             = 0.0;
 144         fiy2             = 0.0;
 145         fiz2             = 0.0;
 146
 147         /* Reset potential sums */
 148         velecsum         = 0.0;
 149
 150         /* Start inner kernel loop */
 151         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 152         {
 153             /* Get j neighbor index, and coordinate index */
 154             jnr              = jjnr[jidx];
 155             j_coord_offset   = DIM*jnr;
 156
 157             /* load j atom coordinates */
 158             jx0              = x[j_coord_offset+DIM*0+XX];
 159             jy0              = x[j_coord_offset+DIM*0+YY];
 160             jz0              = x[j_coord_offset+DIM*0+ZZ];
 161
 162             /* Calculate displacement vector */
 163             dx00             = ix0 - jx0;
 164             dy00             = iy0 - jy0;
 165             dz00             = iz0 - jz0;
 166             dx10             = ix1 - jx0;
 167             dy10             = iy1 - jy0;
 168             dz10             = iz1 - jz0;
 169             dx20             = ix2 - jx0;
 170             dy20             = iy2 - jy0;
 171             dz20             = iz2 - jz0;
 172
 173             /* Calculate squared distance and things based on it */
 174             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 175             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 176             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 177
 178             rinv00           = gmx_invsqrt(rsq00);
 179             rinv10           = gmx_invsqrt(rsq10);
 180             rinv20           = gmx_invsqrt(rsq20);
 181
 182             rinvsq00         = rinv00*rinv00;
 183             rinvsq10         = rinv10*rinv10;
 184             rinvsq20         = rinv20*rinv20;
 185
 186             /* Load parameters for j particles */
 187             jq0              = charge[jnr+0];
 188
 189             /**************************
 190              * CALCULATE INTERACTIONS *
 191              **************************/
 192
 193             qq00             = iq0*jq0;
 194
 195             /* COULOMB ELECTROSTATICS */
 196             velec            = qq00*rinv00;
 197             felec            = velec*rinvsq00;
 198
 199             /* Update potential sums from outer loop */
 200             velecsum        += velec;
 201
 202             fscal            = felec;
 203
 204             /* Calculate temporary vectorial force */
 205             tx               = fscal*dx00;
 206             ty               = fscal*dy00;
 207             tz               = fscal*dz00;
 208
 209             /* Update vectorial force */
 210             fix0            += tx;
 211             fiy0            += ty;
 212             fiz0            += tz;
 213             f[j_coord_offset+DIM*0+XX] -= tx;
 214             f[j_coord_offset+DIM*0+YY] -= ty;
 215             f[j_coord_offset+DIM*0+ZZ] -= tz;
 216
 217             /**************************
 218              * CALCULATE INTERACTIONS *
 219              **************************/
 220
 221             qq10             = iq1*jq0;
 222
 223             /* COULOMB ELECTROSTATICS */
 224             velec            = qq10*rinv10;
 225             felec            = velec*rinvsq10;
 226
 227             /* Update potential sums from outer loop */
 228             velecsum        += velec;
 229
 230             fscal            = felec;
 231
 232             /* Calculate temporary vectorial force */
 233             tx               = fscal*dx10;
 234             ty               = fscal*dy10;
 235             tz               = fscal*dz10;
 236
 237             /* Update vectorial force */
 238             fix1            += tx;
 239             fiy1            += ty;
 240             fiz1            += tz;
 241             f[j_coord_offset+DIM*0+XX] -= tx;
 242             f[j_coord_offset+DIM*0+YY] -= ty;
 243             f[j_coord_offset+DIM*0+ZZ] -= tz;
 244
 245             /**************************
 246              * CALCULATE INTERACTIONS *
 247              **************************/
 248
 249             qq20             = iq2*jq0;
 250
 251             /* COULOMB ELECTROSTATICS */
 252             velec            = qq20*rinv20;
 253             felec            = velec*rinvsq20;
 254
 255             /* Update potential sums from outer loop */
 256             velecsum        += velec;
 257
 258             fscal            = felec;
 259
 260             /* Calculate temporary vectorial force */
 261             tx               = fscal*dx20;
 262             ty               = fscal*dy20;
 263             tz               = fscal*dz20;
 264
 265             /* Update vectorial force */
 266             fix2            += tx;
 267             fiy2            += ty;
 268             fiz2            += tz;
 269             f[j_coord_offset+DIM*0+XX] -= tx;
 270             f[j_coord_offset+DIM*0+YY] -= ty;
 271             f[j_coord_offset+DIM*0+ZZ] -= tz;
 272
 273             /* Inner loop uses 84 flops */
 274         }
 275         /* End of innermost loop */
 276
 277         tx = ty = tz = 0;
 278         f[i_coord_offset+DIM*0+XX] += fix0;
 279         f[i_coord_offset+DIM*0+YY] += fiy0;
 280         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 281         tx                         += fix0;
 282         ty                         += fiy0;
 283         tz                         += fiz0;
 284         f[i_coord_offset+DIM*1+XX] += fix1;
 285         f[i_coord_offset+DIM*1+YY] += fiy1;
 286         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 287         tx                         += fix1;
 288         ty                         += fiy1;
 289         tz                         += fiz1;
 290         f[i_coord_offset+DIM*2+XX] += fix2;
 291         f[i_coord_offset+DIM*2+YY] += fiy2;
 292         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 293         tx                         += fix2;
 294         ty                         += fiy2;
 295         tz                         += fiz2;
 296         fshift[i_shift_offset+XX]  += tx;
 297         fshift[i_shift_offset+YY]  += ty;
 298         fshift[i_shift_offset+ZZ]  += tz;
 299
 300         ggid                        = gid[iidx];
 301         /* Update potential energies */
 302         kernel_data->energygrp_elec[ggid] += velecsum;
 303
 304         /* Increment number of inner iterations */
 305         inneriter                  += j_index_end - j_index_start;
 306
 307         /* Outer loop uses 31 flops */
 308     }
 309
 310     /* Increment number of outer iterations */
 311     outeriter        += nri;
 312
 313     /* Update outer/inner flops */
 314
 315     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*84);
 316 }
 317 /*
 318  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_c
 319  * Electrostatics interaction: Coulomb
 320  * VdW interaction:            None
 321  * Geometry:                   Water3-Particle
 322  * Calculate force/pot:        Force
 323  */
 324 void
 325 nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_c
 326                     (t_nblist                    * gmx_restrict       nlist,
 327                      rvec                        * gmx_restrict          xx,
 328                      rvec                        * gmx_restrict          ff,
 329                      t_forcerec                  * gmx_restrict          fr,
 330                      t_mdatoms                   * gmx_restrict     mdatoms,
 331                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 332                      t_nrnb                      * gmx_restrict        nrnb)
 333 {
 334     int              i_shift_offset,i_coord_offset,j_coord_offset;
 335     int              j_index_start,j_index_end;
 336     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 337     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 338     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 339     real             *shiftvec,*fshift,*x,*f;
 340     int              vdwioffset0;
 341     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 342     int              vdwioffset1;
 343     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 344     int              vdwioffset2;
 345     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 346     int              vdwjidx0;
 347     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 348     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 349     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 350     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 351     real             velec,felec,velecsum,facel,crf,krf,krf2;
 352     real             *charge;
 353
 354     x                = xx[0];
 355     f                = ff[0];
 356
 357     nri              = nlist->nri;
 358     iinr             = nlist->iinr;
 359     jindex           = nlist->jindex;
 360     jjnr             = nlist->jjnr;
 361     shiftidx         = nlist->shift;
 362     gid              = nlist->gid;
 363     shiftvec         = fr->shift_vec[0];
 364     fshift           = fr->fshift[0];
 365     facel            = fr->epsfac;
 366     charge           = mdatoms->chargeA;
 367
 368     /* Setup water-specific parameters */
 369     inr              = nlist->iinr[0];
 370     iq0              = facel*charge[inr+0];
 371     iq1              = facel*charge[inr+1];
 372     iq2              = facel*charge[inr+2];
 373
 374     outeriter        = 0;
 375     inneriter        = 0;
 376
 377     /* Start outer loop over neighborlists */
 378     for(iidx=0; iidx<nri; iidx++)
 379     {
 380         /* Load shift vector for this list */
 381         i_shift_offset   = DIM*shiftidx[iidx];
 382         shX              = shiftvec[i_shift_offset+XX];
 383         shY              = shiftvec[i_shift_offset+YY];
 384         shZ              = shiftvec[i_shift_offset+ZZ];
 385
 386         /* Load limits for loop over neighbors */
 387         j_index_start    = jindex[iidx];
 388         j_index_end      = jindex[iidx+1];
 389
 390         /* Get outer coordinate index */
 391         inr              = iinr[iidx];
 392         i_coord_offset   = DIM*inr;
 393
 394         /* Load i particle coords and add shift vector */
 395         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 396         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 397         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 398         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 399         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 400         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 401         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 402         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 403         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 404
 405         fix0             = 0.0;
 406         fiy0             = 0.0;
 407         fiz0             = 0.0;
 408         fix1             = 0.0;
 409         fiy1             = 0.0;
 410         fiz1             = 0.0;
 411         fix2             = 0.0;
 412         fiy2             = 0.0;
 413         fiz2             = 0.0;
 414
 415         /* Start inner kernel loop */
 416         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 417         {
 418             /* Get j neighbor index, and coordinate index */
 419             jnr              = jjnr[jidx];
 420             j_coord_offset   = DIM*jnr;
 421
 422             /* load j atom coordinates */
 423             jx0              = x[j_coord_offset+DIM*0+XX];
 424             jy0              = x[j_coord_offset+DIM*0+YY];
 425             jz0              = x[j_coord_offset+DIM*0+ZZ];
 426
 427             /* Calculate displacement vector */
 428             dx00             = ix0 - jx0;
 429             dy00             = iy0 - jy0;
 430             dz00             = iz0 - jz0;
 431             dx10             = ix1 - jx0;
 432             dy10             = iy1 - jy0;
 433             dz10             = iz1 - jz0;
 434             dx20             = ix2 - jx0;
 435             dy20             = iy2 - jy0;
 436             dz20             = iz2 - jz0;
 437
 438             /* Calculate squared distance and things based on it */
 439             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 440             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 441             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 442
 443             rinv00           = gmx_invsqrt(rsq00);
 444             rinv10           = gmx_invsqrt(rsq10);
 445             rinv20           = gmx_invsqrt(rsq20);
 446
 447             rinvsq00         = rinv00*rinv00;
 448             rinvsq10         = rinv10*rinv10;
 449             rinvsq20         = rinv20*rinv20;
 450
 451             /* Load parameters for j particles */
 452             jq0              = charge[jnr+0];
 453
 454             /**************************
 455              * CALCULATE INTERACTIONS *
 456              **************************/
 457
 458             qq00             = iq0*jq0;
 459
 460             /* COULOMB ELECTROSTATICS */
 461             velec            = qq00*rinv00;
 462             felec            = velec*rinvsq00;
 463
 464             fscal            = felec;
 465
 466             /* Calculate temporary vectorial force */
 467             tx               = fscal*dx00;
 468             ty               = fscal*dy00;
 469             tz               = fscal*dz00;
 470
 471             /* Update vectorial force */
 472             fix0            += tx;
 473             fiy0            += ty;
 474             fiz0            += tz;
 475             f[j_coord_offset+DIM*0+XX] -= tx;
 476             f[j_coord_offset+DIM*0+YY] -= ty;
 477             f[j_coord_offset+DIM*0+ZZ] -= tz;
 478
 479             /**************************
 480              * CALCULATE INTERACTIONS *
 481              **************************/
 482
 483             qq10             = iq1*jq0;
 484
 485             /* COULOMB ELECTROSTATICS */
 486             velec            = qq10*rinv10;
 487             felec            = velec*rinvsq10;
 488
 489             fscal            = felec;
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = fscal*dx10;
 493             ty               = fscal*dy10;
 494             tz               = fscal*dz10;
 495
 496             /* Update vectorial force */
 497             fix1            += tx;
 498             fiy1            += ty;
 499             fiz1            += tz;
 500             f[j_coord_offset+DIM*0+XX] -= tx;
 501             f[j_coord_offset+DIM*0+YY] -= ty;
 502             f[j_coord_offset+DIM*0+ZZ] -= tz;
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             qq20             = iq2*jq0;
 509
 510             /* COULOMB ELECTROSTATICS */
 511             velec            = qq20*rinv20;
 512             felec            = velec*rinvsq20;
 513
 514             fscal            = felec;
 515
 516             /* Calculate temporary vectorial force */
 517             tx               = fscal*dx20;
 518             ty               = fscal*dy20;
 519             tz               = fscal*dz20;
 520
 521             /* Update vectorial force */
 522             fix2            += tx;
 523             fiy2            += ty;
 524             fiz2            += tz;
 525             f[j_coord_offset+DIM*0+XX] -= tx;
 526             f[j_coord_offset+DIM*0+YY] -= ty;
 527             f[j_coord_offset+DIM*0+ZZ] -= tz;
 528
 529             /* Inner loop uses 81 flops */
 530         }
 531         /* End of innermost loop */
 532
 533         tx = ty = tz = 0;
 534         f[i_coord_offset+DIM*0+XX] += fix0;
 535         f[i_coord_offset+DIM*0+YY] += fiy0;
 536         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 537         tx                         += fix0;
 538         ty                         += fiy0;
 539         tz                         += fiz0;
 540         f[i_coord_offset+DIM*1+XX] += fix1;
 541         f[i_coord_offset+DIM*1+YY] += fiy1;
 542         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 543         tx                         += fix1;
 544         ty                         += fiy1;
 545         tz                         += fiz1;
 546         f[i_coord_offset+DIM*2+XX] += fix2;
 547         f[i_coord_offset+DIM*2+YY] += fiy2;
 548         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 549         tx                         += fix2;
 550         ty                         += fiy2;
 551         tz                         += fiz2;
 552         fshift[i_shift_offset+XX]  += tx;
 553         fshift[i_shift_offset+YY]  += ty;
 554         fshift[i_shift_offset+ZZ]  += tz;
 555
 556         /* Increment number of inner iterations */
 557         inneriter                  += j_index_end - j_index_start;
 558
 559         /* Outer loop uses 30 flops */
 560     }
 561
 562     /* Increment number of outer iterations */
 563     outeriter        += nri;
 564
 565     /* Update outer/inner flops */
 566
 567     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*81);
 568 }