src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwNone_GeomW3P1_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_ElecRF_VdwNone_GeomW3P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            None
  37  * Geometry:                   Water3-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRF_VdwNone_GeomW3P1_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              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwioffset1;
  59     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  60     int              vdwioffset2;
  61     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  62     int              vdwjidx0;
  63     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  64     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  65     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  66     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  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     krf              = fr->ic->k_rf;
  84     krf2             = krf*2.0;
  85     crf              = fr->ic->c_rf;
  86
  87     /* Setup water-specific parameters */
  88     inr              = nlist->iinr[0];
  89     iq0              = facel*charge[inr+0];
  90     iq1              = facel*charge[inr+1];
  91     iq2              = facel*charge[inr+2];
  92
  93     outeriter        = 0;
  94     inneriter        = 0;
  95
  96     /* Start outer loop over neighborlists */
  97     for(iidx=0; iidx<nri; iidx++)
  98     {
  99         /* Load shift vector for this list */
 100         i_shift_offset   = DIM*shiftidx[iidx];
 101         shX              = shiftvec[i_shift_offset+XX];
 102         shY              = shiftvec[i_shift_offset+YY];
 103         shZ              = shiftvec[i_shift_offset+ZZ];
 104
 105         /* Load limits for loop over neighbors */
 106         j_index_start    = jindex[iidx];
 107         j_index_end      = jindex[iidx+1];
 108
 109         /* Get outer coordinate index */
 110         inr              = iinr[iidx];
 111         i_coord_offset   = DIM*inr;
 112
 113         /* Load i particle coords and add shift vector */
 114         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 115         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 116         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 117         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 118         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 119         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 120         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 121         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 122         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 123
 124         fix0             = 0.0;
 125         fiy0             = 0.0;
 126         fiz0             = 0.0;
 127         fix1             = 0.0;
 128         fiy1             = 0.0;
 129         fiz1             = 0.0;
 130         fix2             = 0.0;
 131         fiy2             = 0.0;
 132         fiz2             = 0.0;
 133
 134         /* Reset potential sums */
 135         velecsum         = 0.0;
 136
 137         /* Start inner kernel loop */
 138         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 139         {
 140             /* Get j neighbor index, and coordinate index */
 141             jnr              = jjnr[jidx];
 142             j_coord_offset   = DIM*jnr;
 143
 144             /* load j atom coordinates */
 145             jx0              = x[j_coord_offset+DIM*0+XX];
 146             jy0              = x[j_coord_offset+DIM*0+YY];
 147             jz0              = x[j_coord_offset+DIM*0+ZZ];
 148
 149             /* Calculate displacement vector */
 150             dx00             = ix0 - jx0;
 151             dy00             = iy0 - jy0;
 152             dz00             = iz0 - jz0;
 153             dx10             = ix1 - jx0;
 154             dy10             = iy1 - jy0;
 155             dz10             = iz1 - jz0;
 156             dx20             = ix2 - jx0;
 157             dy20             = iy2 - jy0;
 158             dz20             = iz2 - jz0;
 159
 160             /* Calculate squared distance and things based on it */
 161             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 162             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 163             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 164
 165             rinv00           = gmx_invsqrt(rsq00);
 166             rinv10           = gmx_invsqrt(rsq10);
 167             rinv20           = gmx_invsqrt(rsq20);
 168
 169             rinvsq00         = rinv00*rinv00;
 170             rinvsq10         = rinv10*rinv10;
 171             rinvsq20         = rinv20*rinv20;
 172
 173             /* Load parameters for j particles */
 174             jq0              = charge[jnr+0];
 175
 176             /**************************
 177              * CALCULATE INTERACTIONS *
 178              **************************/
 179
 180             qq00             = iq0*jq0;
 181
 182             /* REACTION-FIELD ELECTROSTATICS */
 183             velec            = qq00*(rinv00+krf*rsq00-crf);
 184             felec            = qq00*(rinv00*rinvsq00-krf2);
 185
 186             /* Update potential sums from outer loop */
 187             velecsum        += velec;
 188
 189             fscal            = felec;
 190
 191             /* Calculate temporary vectorial force */
 192             tx               = fscal*dx00;
 193             ty               = fscal*dy00;
 194             tz               = fscal*dz00;
 195
 196             /* Update vectorial force */
 197             fix0            += tx;
 198             fiy0            += ty;
 199             fiz0            += tz;
 200             f[j_coord_offset+DIM*0+XX] -= tx;
 201             f[j_coord_offset+DIM*0+YY] -= ty;
 202             f[j_coord_offset+DIM*0+ZZ] -= tz;
 203
 204             /**************************
 205              * CALCULATE INTERACTIONS *
 206              **************************/
 207
 208             qq10             = iq1*jq0;
 209
 210             /* REACTION-FIELD ELECTROSTATICS */
 211             velec            = qq10*(rinv10+krf*rsq10-crf);
 212             felec            = qq10*(rinv10*rinvsq10-krf2);
 213
 214             /* Update potential sums from outer loop */
 215             velecsum        += velec;
 216
 217             fscal            = felec;
 218
 219             /* Calculate temporary vectorial force */
 220             tx               = fscal*dx10;
 221             ty               = fscal*dy10;
 222             tz               = fscal*dz10;
 223
 224             /* Update vectorial force */
 225             fix1            += tx;
 226             fiy1            += ty;
 227             fiz1            += tz;
 228             f[j_coord_offset+DIM*0+XX] -= tx;
 229             f[j_coord_offset+DIM*0+YY] -= ty;
 230             f[j_coord_offset+DIM*0+ZZ] -= tz;
 231
 232             /**************************
 233              * CALCULATE INTERACTIONS *
 234              **************************/
 235
 236             qq20             = iq2*jq0;
 237
 238             /* REACTION-FIELD ELECTROSTATICS */
 239             velec            = qq20*(rinv20+krf*rsq20-crf);
 240             felec            = qq20*(rinv20*rinvsq20-krf2);
 241
 242             /* Update potential sums from outer loop */
 243             velecsum        += velec;
 244
 245             fscal            = felec;
 246
 247             /* Calculate temporary vectorial force */
 248             tx               = fscal*dx20;
 249             ty               = fscal*dy20;
 250             tz               = fscal*dz20;
 251
 252             /* Update vectorial force */
 253             fix2            += tx;
 254             fiy2            += ty;
 255             fiz2            += tz;
 256             f[j_coord_offset+DIM*0+XX] -= tx;
 257             f[j_coord_offset+DIM*0+YY] -= ty;
 258             f[j_coord_offset+DIM*0+ZZ] -= tz;
 259
 260             /* Inner loop uses 96 flops */
 261         }
 262         /* End of innermost loop */
 263
 264         tx = ty = tz = 0;
 265         f[i_coord_offset+DIM*0+XX] += fix0;
 266         f[i_coord_offset+DIM*0+YY] += fiy0;
 267         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 268         tx                         += fix0;
 269         ty                         += fiy0;
 270         tz                         += fiz0;
 271         f[i_coord_offset+DIM*1+XX] += fix1;
 272         f[i_coord_offset+DIM*1+YY] += fiy1;
 273         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 274         tx                         += fix1;
 275         ty                         += fiy1;
 276         tz                         += fiz1;
 277         f[i_coord_offset+DIM*2+XX] += fix2;
 278         f[i_coord_offset+DIM*2+YY] += fiy2;
 279         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 280         tx                         += fix2;
 281         ty                         += fiy2;
 282         tz                         += fiz2;
 283         fshift[i_shift_offset+XX]  += tx;
 284         fshift[i_shift_offset+YY]  += ty;
 285         fshift[i_shift_offset+ZZ]  += tz;
 286
 287         ggid                        = gid[iidx];
 288         /* Update potential energies */
 289         kernel_data->energygrp_elec[ggid] += velecsum;
 290
 291         /* Increment number of inner iterations */
 292         inneriter                  += j_index_end - j_index_start;
 293
 294         /* Outer loop uses 31 flops */
 295     }
 296
 297     /* Increment number of outer iterations */
 298     outeriter        += nri;
 299
 300     /* Update outer/inner flops */
 301
 302     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*96);
 303 }
 304 /*
 305  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3P1_F_c
 306  * Electrostatics interaction: ReactionField
 307  * VdW interaction:            None
 308  * Geometry:                   Water3-Particle
 309  * Calculate force/pot:        Force
 310  */
 311 void
 312 nb_kernel_ElecRF_VdwNone_GeomW3P1_F_c
 313                     (t_nblist * gmx_restrict                nlist,
 314                      rvec * gmx_restrict                    xx,
 315                      rvec * gmx_restrict                    ff,
 316                      t_forcerec * gmx_restrict              fr,
 317                      t_mdatoms * gmx_restrict               mdatoms,
 318                      nb_kernel_data_t * gmx_restrict        kernel_data,
 319                      t_nrnb * gmx_restrict                  nrnb)
 320 {
 321     int              i_shift_offset,i_coord_offset,j_coord_offset;
 322     int              j_index_start,j_index_end;
 323     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 324     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 325     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 326     real             *shiftvec,*fshift,*x,*f;
 327     int              vdwioffset0;
 328     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 329     int              vdwioffset1;
 330     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 331     int              vdwioffset2;
 332     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 333     int              vdwjidx0;
 334     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 335     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 336     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 337     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 338     real             velec,felec,velecsum,facel,crf,krf,krf2;
 339     real             *charge;
 340
 341     x                = xx[0];
 342     f                = ff[0];
 343
 344     nri              = nlist->nri;
 345     iinr             = nlist->iinr;
 346     jindex           = nlist->jindex;
 347     jjnr             = nlist->jjnr;
 348     shiftidx         = nlist->shift;
 349     gid              = nlist->gid;
 350     shiftvec         = fr->shift_vec[0];
 351     fshift           = fr->fshift[0];
 352     facel            = fr->epsfac;
 353     charge           = mdatoms->chargeA;
 354     krf              = fr->ic->k_rf;
 355     krf2             = krf*2.0;
 356     crf              = fr->ic->c_rf;
 357
 358     /* Setup water-specific parameters */
 359     inr              = nlist->iinr[0];
 360     iq0              = facel*charge[inr+0];
 361     iq1              = facel*charge[inr+1];
 362     iq2              = facel*charge[inr+2];
 363
 364     outeriter        = 0;
 365     inneriter        = 0;
 366
 367     /* Start outer loop over neighborlists */
 368     for(iidx=0; iidx<nri; iidx++)
 369     {
 370         /* Load shift vector for this list */
 371         i_shift_offset   = DIM*shiftidx[iidx];
 372         shX              = shiftvec[i_shift_offset+XX];
 373         shY              = shiftvec[i_shift_offset+YY];
 374         shZ              = shiftvec[i_shift_offset+ZZ];
 375
 376         /* Load limits for loop over neighbors */
 377         j_index_start    = jindex[iidx];
 378         j_index_end      = jindex[iidx+1];
 379
 380         /* Get outer coordinate index */
 381         inr              = iinr[iidx];
 382         i_coord_offset   = DIM*inr;
 383
 384         /* Load i particle coords and add shift vector */
 385         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 386         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 387         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 388         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 389         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 390         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 391         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 392         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 393         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 394
 395         fix0             = 0.0;
 396         fiy0             = 0.0;
 397         fiz0             = 0.0;
 398         fix1             = 0.0;
 399         fiy1             = 0.0;
 400         fiz1             = 0.0;
 401         fix2             = 0.0;
 402         fiy2             = 0.0;
 403         fiz2             = 0.0;
 404
 405         /* Start inner kernel loop */
 406         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 407         {
 408             /* Get j neighbor index, and coordinate index */
 409             jnr              = jjnr[jidx];
 410             j_coord_offset   = DIM*jnr;
 411
 412             /* load j atom coordinates */
 413             jx0              = x[j_coord_offset+DIM*0+XX];
 414             jy0              = x[j_coord_offset+DIM*0+YY];
 415             jz0              = x[j_coord_offset+DIM*0+ZZ];
 416
 417             /* Calculate displacement vector */
 418             dx00             = ix0 - jx0;
 419             dy00             = iy0 - jy0;
 420             dz00             = iz0 - jz0;
 421             dx10             = ix1 - jx0;
 422             dy10             = iy1 - jy0;
 423             dz10             = iz1 - jz0;
 424             dx20             = ix2 - jx0;
 425             dy20             = iy2 - jy0;
 426             dz20             = iz2 - jz0;
 427
 428             /* Calculate squared distance and things based on it */
 429             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 430             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 431             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 432
 433             rinv00           = gmx_invsqrt(rsq00);
 434             rinv10           = gmx_invsqrt(rsq10);
 435             rinv20           = gmx_invsqrt(rsq20);
 436
 437             rinvsq00         = rinv00*rinv00;
 438             rinvsq10         = rinv10*rinv10;
 439             rinvsq20         = rinv20*rinv20;
 440
 441             /* Load parameters for j particles */
 442             jq0              = charge[jnr+0];
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             qq00             = iq0*jq0;
 449
 450             /* REACTION-FIELD ELECTROSTATICS */
 451             felec            = qq00*(rinv00*rinvsq00-krf2);
 452
 453             fscal            = felec;
 454
 455             /* Calculate temporary vectorial force */
 456             tx               = fscal*dx00;
 457             ty               = fscal*dy00;
 458             tz               = fscal*dz00;
 459
 460             /* Update vectorial force */
 461             fix0            += tx;
 462             fiy0            += ty;
 463             fiz0            += tz;
 464             f[j_coord_offset+DIM*0+XX] -= tx;
 465             f[j_coord_offset+DIM*0+YY] -= ty;
 466             f[j_coord_offset+DIM*0+ZZ] -= tz;
 467
 468             /**************************
 469              * CALCULATE INTERACTIONS *
 470              **************************/
 471
 472             qq10             = iq1*jq0;
 473
 474             /* REACTION-FIELD ELECTROSTATICS */
 475             felec            = qq10*(rinv10*rinvsq10-krf2);
 476
 477             fscal            = felec;
 478
 479             /* Calculate temporary vectorial force */
 480             tx               = fscal*dx10;
 481             ty               = fscal*dy10;
 482             tz               = fscal*dz10;
 483
 484             /* Update vectorial force */
 485             fix1            += tx;
 486             fiy1            += ty;
 487             fiz1            += tz;
 488             f[j_coord_offset+DIM*0+XX] -= tx;
 489             f[j_coord_offset+DIM*0+YY] -= ty;
 490             f[j_coord_offset+DIM*0+ZZ] -= tz;
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             qq20             = iq2*jq0;
 497
 498             /* REACTION-FIELD ELECTROSTATICS */
 499             felec            = qq20*(rinv20*rinvsq20-krf2);
 500
 501             fscal            = felec;
 502
 503             /* Calculate temporary vectorial force */
 504             tx               = fscal*dx20;
 505             ty               = fscal*dy20;
 506             tz               = fscal*dz20;
 507
 508             /* Update vectorial force */
 509             fix2            += tx;
 510             fiy2            += ty;
 511             fiz2            += tz;
 512             f[j_coord_offset+DIM*0+XX] -= tx;
 513             f[j_coord_offset+DIM*0+YY] -= ty;
 514             f[j_coord_offset+DIM*0+ZZ] -= tz;
 515
 516             /* Inner loop uses 81 flops */
 517         }
 518         /* End of innermost loop */
 519
 520         tx = ty = tz = 0;
 521         f[i_coord_offset+DIM*0+XX] += fix0;
 522         f[i_coord_offset+DIM*0+YY] += fiy0;
 523         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 524         tx                         += fix0;
 525         ty                         += fiy0;
 526         tz                         += fiz0;
 527         f[i_coord_offset+DIM*1+XX] += fix1;
 528         f[i_coord_offset+DIM*1+YY] += fiy1;
 529         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 530         tx                         += fix1;
 531         ty                         += fiy1;
 532         tz                         += fiz1;
 533         f[i_coord_offset+DIM*2+XX] += fix2;
 534         f[i_coord_offset+DIM*2+YY] += fiy2;
 535         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 536         tx                         += fix2;
 537         ty                         += fiy2;
 538         tz                         += fiz2;
 539         fshift[i_shift_offset+XX]  += tx;
 540         fshift[i_shift_offset+YY]  += ty;
 541         fshift[i_shift_offset+ZZ]  += tz;
 542
 543         /* Increment number of inner iterations */
 544         inneriter                  += j_index_end - j_index_start;
 545
 546         /* Outer loop uses 30 flops */
 547     }
 548
 549     /* Increment number of outer iterations */
 550     outeriter        += nri;
 551
 552     /* Update outer/inner flops */
 553
 554     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*81);
 555 }