src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1_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_ElecEwSw_VdwBhamSw_GeomP1P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1_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              vdwjidx0;
  59     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  60     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  61     real             velec,felec,velecsum,facel,crf,krf,krf2;
  62     real             *charge;
  63     int              nvdwtype;
  64     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  65     int              *vdwtype;
  66     real             *vdwparam;
  67     int              ewitab;
  68     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  69     real             *ewtab;
  70     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  71
  72     x                = xx[0];
  73     f                = ff[0];
  74
  75     nri              = nlist->nri;
  76     iinr             = nlist->iinr;
  77     jindex           = nlist->jindex;
  78     jjnr             = nlist->jjnr;
  79     shiftidx         = nlist->shift;
  80     gid              = nlist->gid;
  81     shiftvec         = fr->shift_vec[0];
  82     fshift           = fr->fshift[0];
  83     facel            = fr->epsfac;
  84     charge           = mdatoms->chargeA;
  85     nvdwtype         = fr->ntype;
  86     vdwparam         = fr->nbfp;
  87     vdwtype          = mdatoms->typeA;
  88
  89     sh_ewald         = fr->ic->sh_ewald;
  90     ewtab            = fr->ic->tabq_coul_FDV0;
  91     ewtabscale       = fr->ic->tabq_scale;
  92     ewtabhalfspace   = 0.5/ewtabscale;
  93
  94     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  95     rcutoff          = fr->rcoulomb;
  96     rcutoff2         = rcutoff*rcutoff;
  97
  98     rswitch          = fr->rcoulomb_switch;
  99     /* Setup switch parameters */
 100     d                = rcutoff-rswitch;
 101     swV3             = -10.0/(d*d*d);
 102     swV4             =  15.0/(d*d*d*d);
 103     swV5             =  -6.0/(d*d*d*d*d);
 104     swF2             = -30.0/(d*d*d);
 105     swF3             =  60.0/(d*d*d*d);
 106     swF4             = -30.0/(d*d*d*d*d);
 107
 108     outeriter        = 0;
 109     inneriter        = 0;
 110
 111     /* Start outer loop over neighborlists */
 112     for(iidx=0; iidx<nri; iidx++)
 113     {
 114         /* Load shift vector for this list */
 115         i_shift_offset   = DIM*shiftidx[iidx];
 116         shX              = shiftvec[i_shift_offset+XX];
 117         shY              = shiftvec[i_shift_offset+YY];
 118         shZ              = shiftvec[i_shift_offset+ZZ];
 119
 120         /* Load limits for loop over neighbors */
 121         j_index_start    = jindex[iidx];
 122         j_index_end      = jindex[iidx+1];
 123
 124         /* Get outer coordinate index */
 125         inr              = iinr[iidx];
 126         i_coord_offset   = DIM*inr;
 127
 128         /* Load i particle coords and add shift vector */
 129         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 130         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 131         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 132
 133         fix0             = 0.0;
 134         fiy0             = 0.0;
 135         fiz0             = 0.0;
 136
 137         /* Load parameters for i particles */
 138         iq0              = facel*charge[inr+0];
 139         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 140
 141         /* Reset potential sums */
 142         velecsum         = 0.0;
 143         vvdwsum          = 0.0;
 144
 145         /* Start inner kernel loop */
 146         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 147         {
 148             /* Get j neighbor index, and coordinate index */
 149             jnr              = jjnr[jidx];
 150             j_coord_offset   = DIM*jnr;
 151
 152             /* load j atom coordinates */
 153             jx0              = x[j_coord_offset+DIM*0+XX];
 154             jy0              = x[j_coord_offset+DIM*0+YY];
 155             jz0              = x[j_coord_offset+DIM*0+ZZ];
 156
 157             /* Calculate displacement vector */
 158             dx00             = ix0 - jx0;
 159             dy00             = iy0 - jy0;
 160             dz00             = iz0 - jz0;
 161
 162             /* Calculate squared distance and things based on it */
 163             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 164
 165             rinv00           = gmx_invsqrt(rsq00);
 166
 167             rinvsq00         = rinv00*rinv00;
 168
 169             /* Load parameters for j particles */
 170             jq0              = charge[jnr+0];
 171             vdwjidx0         = 3*vdwtype[jnr+0];
 172
 173             /**************************
 174              * CALCULATE INTERACTIONS *
 175              **************************/
 176
 177             if (rsq00<rcutoff2)
 178             {
 179
 180             r00              = rsq00*rinv00;
 181
 182             qq00             = iq0*jq0;
 183             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 184             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 185             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 186
 187             /* EWALD ELECTROSTATICS */
 188
 189             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 190             ewrt             = r00*ewtabscale;
 191             ewitab           = ewrt;
 192             eweps            = ewrt-ewitab;
 193             ewitab           = 4*ewitab;
 194             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 195             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 196             felec            = qq00*rinv00*(rinvsq00-felec);
 197
 198             /* BUCKINGHAM DISPERSION/REPULSION */
 199             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 200             vvdw6            = c6_00*rinvsix;
 201             br               = cexp2_00*r00;
 202             vvdwexp          = cexp1_00*exp(-br);
 203             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 204             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 205
 206             d                = r00-rswitch;
 207             d                = (d>0.0) ? d : 0.0;
 208             d2               = d*d;
 209             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 210
 211             dsw              = d2*(swF2+d*(swF3+d*swF4));
 212
 213             /* Evaluate switch function */
 214             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 215             felec            = felec*sw - rinv00*velec*dsw;
 216             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 217             velec           *= sw;
 218             vvdw            *= sw;
 219
 220             /* Update potential sums from outer loop */
 221             velecsum        += velec;
 222             vvdwsum         += vvdw;
 223
 224             fscal            = felec+fvdw;
 225
 226             /* Calculate temporary vectorial force */
 227             tx               = fscal*dx00;
 228             ty               = fscal*dy00;
 229             tz               = fscal*dz00;
 230
 231             /* Update vectorial force */
 232             fix0            += tx;
 233             fiy0            += ty;
 234             fiz0            += tz;
 235             f[j_coord_offset+DIM*0+XX] -= tx;
 236             f[j_coord_offset+DIM*0+YY] -= ty;
 237             f[j_coord_offset+DIM*0+ZZ] -= tz;
 238
 239             }
 240
 241             /* Inner loop uses 101 flops */
 242         }
 243         /* End of innermost loop */
 244
 245         tx = ty = tz = 0;
 246         f[i_coord_offset+DIM*0+XX] += fix0;
 247         f[i_coord_offset+DIM*0+YY] += fiy0;
 248         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 249         tx                         += fix0;
 250         ty                         += fiy0;
 251         tz                         += fiz0;
 252         fshift[i_shift_offset+XX]  += tx;
 253         fshift[i_shift_offset+YY]  += ty;
 254         fshift[i_shift_offset+ZZ]  += tz;
 255
 256         ggid                        = gid[iidx];
 257         /* Update potential energies */
 258         kernel_data->energygrp_elec[ggid] += velecsum;
 259         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 260
 261         /* Increment number of inner iterations */
 262         inneriter                  += j_index_end - j_index_start;
 263
 264         /* Outer loop uses 15 flops */
 265     }
 266
 267     /* Increment number of outer iterations */
 268     outeriter        += nri;
 269
 270     /* Update outer/inner flops */
 271
 272     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*101);
 273 }
 274 /*
 275  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1_F_c
 276  * Electrostatics interaction: Ewald
 277  * VdW interaction:            Buckingham
 278  * Geometry:                   Particle-Particle
 279  * Calculate force/pot:        Force
 280  */
 281 void
 282 nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1_F_c
 283                     (t_nblist * gmx_restrict                nlist,
 284                      rvec * gmx_restrict                    xx,
 285                      rvec * gmx_restrict                    ff,
 286                      t_forcerec * gmx_restrict              fr,
 287                      t_mdatoms * gmx_restrict               mdatoms,
 288                      nb_kernel_data_t * gmx_restrict        kernel_data,
 289                      t_nrnb * gmx_restrict                  nrnb)
 290 {
 291     int              i_shift_offset,i_coord_offset,j_coord_offset;
 292     int              j_index_start,j_index_end;
 293     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 294     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 295     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 296     real             *shiftvec,*fshift,*x,*f;
 297     int              vdwioffset0;
 298     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 299     int              vdwjidx0;
 300     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 301     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 302     real             velec,felec,velecsum,facel,crf,krf,krf2;
 303     real             *charge;
 304     int              nvdwtype;
 305     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 306     int              *vdwtype;
 307     real             *vdwparam;
 308     int              ewitab;
 309     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 310     real             *ewtab;
 311     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 312
 313     x                = xx[0];
 314     f                = ff[0];
 315
 316     nri              = nlist->nri;
 317     iinr             = nlist->iinr;
 318     jindex           = nlist->jindex;
 319     jjnr             = nlist->jjnr;
 320     shiftidx         = nlist->shift;
 321     gid              = nlist->gid;
 322     shiftvec         = fr->shift_vec[0];
 323     fshift           = fr->fshift[0];
 324     facel            = fr->epsfac;
 325     charge           = mdatoms->chargeA;
 326     nvdwtype         = fr->ntype;
 327     vdwparam         = fr->nbfp;
 328     vdwtype          = mdatoms->typeA;
 329
 330     sh_ewald         = fr->ic->sh_ewald;
 331     ewtab            = fr->ic->tabq_coul_FDV0;
 332     ewtabscale       = fr->ic->tabq_scale;
 333     ewtabhalfspace   = 0.5/ewtabscale;
 334
 335     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 336     rcutoff          = fr->rcoulomb;
 337     rcutoff2         = rcutoff*rcutoff;
 338
 339     rswitch          = fr->rcoulomb_switch;
 340     /* Setup switch parameters */
 341     d                = rcutoff-rswitch;
 342     swV3             = -10.0/(d*d*d);
 343     swV4             =  15.0/(d*d*d*d);
 344     swV5             =  -6.0/(d*d*d*d*d);
 345     swF2             = -30.0/(d*d*d);
 346     swF3             =  60.0/(d*d*d*d);
 347     swF4             = -30.0/(d*d*d*d*d);
 348
 349     outeriter        = 0;
 350     inneriter        = 0;
 351
 352     /* Start outer loop over neighborlists */
 353     for(iidx=0; iidx<nri; iidx++)
 354     {
 355         /* Load shift vector for this list */
 356         i_shift_offset   = DIM*shiftidx[iidx];
 357         shX              = shiftvec[i_shift_offset+XX];
 358         shY              = shiftvec[i_shift_offset+YY];
 359         shZ              = shiftvec[i_shift_offset+ZZ];
 360
 361         /* Load limits for loop over neighbors */
 362         j_index_start    = jindex[iidx];
 363         j_index_end      = jindex[iidx+1];
 364
 365         /* Get outer coordinate index */
 366         inr              = iinr[iidx];
 367         i_coord_offset   = DIM*inr;
 368
 369         /* Load i particle coords and add shift vector */
 370         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 371         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 372         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 373
 374         fix0             = 0.0;
 375         fiy0             = 0.0;
 376         fiz0             = 0.0;
 377
 378         /* Load parameters for i particles */
 379         iq0              = facel*charge[inr+0];
 380         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 381
 382         /* Start inner kernel loop */
 383         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 384         {
 385             /* Get j neighbor index, and coordinate index */
 386             jnr              = jjnr[jidx];
 387             j_coord_offset   = DIM*jnr;
 388
 389             /* load j atom coordinates */
 390             jx0              = x[j_coord_offset+DIM*0+XX];
 391             jy0              = x[j_coord_offset+DIM*0+YY];
 392             jz0              = x[j_coord_offset+DIM*0+ZZ];
 393
 394             /* Calculate displacement vector */
 395             dx00             = ix0 - jx0;
 396             dy00             = iy0 - jy0;
 397             dz00             = iz0 - jz0;
 398
 399             /* Calculate squared distance and things based on it */
 400             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 401
 402             rinv00           = gmx_invsqrt(rsq00);
 403
 404             rinvsq00         = rinv00*rinv00;
 405
 406             /* Load parameters for j particles */
 407             jq0              = charge[jnr+0];
 408             vdwjidx0         = 3*vdwtype[jnr+0];
 409
 410             /**************************
 411              * CALCULATE INTERACTIONS *
 412              **************************/
 413
 414             if (rsq00<rcutoff2)
 415             {
 416
 417             r00              = rsq00*rinv00;
 418
 419             qq00             = iq0*jq0;
 420             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 421             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 422             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 423
 424             /* EWALD ELECTROSTATICS */
 425
 426             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 427             ewrt             = r00*ewtabscale;
 428             ewitab           = ewrt;
 429             eweps            = ewrt-ewitab;
 430             ewitab           = 4*ewitab;
 431             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 432             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 433             felec            = qq00*rinv00*(rinvsq00-felec);
 434
 435             /* BUCKINGHAM DISPERSION/REPULSION */
 436             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 437             vvdw6            = c6_00*rinvsix;
 438             br               = cexp2_00*r00;
 439             vvdwexp          = cexp1_00*exp(-br);
 440             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 441             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 442
 443             d                = r00-rswitch;
 444             d                = (d>0.0) ? d : 0.0;
 445             d2               = d*d;
 446             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 447
 448             dsw              = d2*(swF2+d*(swF3+d*swF4));
 449
 450             /* Evaluate switch function */
 451             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 452             felec            = felec*sw - rinv00*velec*dsw;
 453             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 454
 455             fscal            = felec+fvdw;
 456
 457             /* Calculate temporary vectorial force */
 458             tx               = fscal*dx00;
 459             ty               = fscal*dy00;
 460             tz               = fscal*dz00;
 461
 462             /* Update vectorial force */
 463             fix0            += tx;
 464             fiy0            += ty;
 465             fiz0            += tz;
 466             f[j_coord_offset+DIM*0+XX] -= tx;
 467             f[j_coord_offset+DIM*0+YY] -= ty;
 468             f[j_coord_offset+DIM*0+ZZ] -= tz;
 469
 470             }
 471
 472             /* Inner loop uses 97 flops */
 473         }
 474         /* End of innermost loop */
 475
 476         tx = ty = tz = 0;
 477         f[i_coord_offset+DIM*0+XX] += fix0;
 478         f[i_coord_offset+DIM*0+YY] += fiy0;
 479         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 480         tx                         += fix0;
 481         ty                         += fiy0;
 482         tz                         += fiz0;
 483         fshift[i_shift_offset+XX]  += tx;
 484         fshift[i_shift_offset+YY]  += ty;
 485         fshift[i_shift_offset+ZZ]  += tz;
 486
 487         /* Increment number of inner iterations */
 488         inneriter                  += j_index_end - j_index_start;
 489
 490         /* Outer loop uses 13 flops */
 491     }
 492
 493     /* Increment number of outer iterations */
 494     outeriter        += nri;
 495
 496     /* Update outer/inner flops */
 497
 498     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*97);
 499 }