src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_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_ElecRFCut_VdwBhamSw_GeomP1P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_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     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  68
  69     x                = xx[0];
  70     f                = ff[0];
  71
  72     nri              = nlist->nri;
  73     iinr             = nlist->iinr;
  74     jindex           = nlist->jindex;
  75     jjnr             = nlist->jjnr;
  76     shiftidx         = nlist->shift;
  77     gid              = nlist->gid;
  78     shiftvec         = fr->shift_vec[0];
  79     fshift           = fr->fshift[0];
  80     facel            = fr->epsfac;
  81     charge           = mdatoms->chargeA;
  82     krf              = fr->ic->k_rf;
  83     krf2             = krf*2.0;
  84     crf              = fr->ic->c_rf;
  85     nvdwtype         = fr->ntype;
  86     vdwparam         = fr->nbfp;
  87     vdwtype          = mdatoms->typeA;
  88
  89     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  90     rcutoff          = fr->rcoulomb;
  91     rcutoff2         = rcutoff*rcutoff;
  92
  93     rswitch          = fr->rvdw_switch;
  94     /* Setup switch parameters */
  95     d                = rcutoff-rswitch;
  96     swV3             = -10.0/(d*d*d);
  97     swV4             =  15.0/(d*d*d*d);
  98     swV5             =  -6.0/(d*d*d*d*d);
  99     swF2             = -30.0/(d*d*d);
 100     swF3             =  60.0/(d*d*d*d);
 101     swF4             = -30.0/(d*d*d*d*d);
 102
 103     outeriter        = 0;
 104     inneriter        = 0;
 105
 106     /* Start outer loop over neighborlists */
 107     for(iidx=0; iidx<nri; iidx++)
 108     {
 109         /* Load shift vector for this list */
 110         i_shift_offset   = DIM*shiftidx[iidx];
 111         shX              = shiftvec[i_shift_offset+XX];
 112         shY              = shiftvec[i_shift_offset+YY];
 113         shZ              = shiftvec[i_shift_offset+ZZ];
 114
 115         /* Load limits for loop over neighbors */
 116         j_index_start    = jindex[iidx];
 117         j_index_end      = jindex[iidx+1];
 118
 119         /* Get outer coordinate index */
 120         inr              = iinr[iidx];
 121         i_coord_offset   = DIM*inr;
 122
 123         /* Load i particle coords and add shift vector */
 124         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 125         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 126         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 127
 128         fix0             = 0.0;
 129         fiy0             = 0.0;
 130         fiz0             = 0.0;
 131
 132         /* Load parameters for i particles */
 133         iq0              = facel*charge[inr+0];
 134         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 135
 136         /* Reset potential sums */
 137         velecsum         = 0.0;
 138         vvdwsum          = 0.0;
 139
 140         /* Start inner kernel loop */
 141         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 142         {
 143             /* Get j neighbor index, and coordinate index */
 144             jnr              = jjnr[jidx];
 145             j_coord_offset   = DIM*jnr;
 146
 147             /* load j atom coordinates */
 148             jx0              = x[j_coord_offset+DIM*0+XX];
 149             jy0              = x[j_coord_offset+DIM*0+YY];
 150             jz0              = x[j_coord_offset+DIM*0+ZZ];
 151
 152             /* Calculate displacement vector */
 153             dx00             = ix0 - jx0;
 154             dy00             = iy0 - jy0;
 155             dz00             = iz0 - jz0;
 156
 157             /* Calculate squared distance and things based on it */
 158             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 159
 160             rinv00           = gmx_invsqrt(rsq00);
 161
 162             rinvsq00         = rinv00*rinv00;
 163
 164             /* Load parameters for j particles */
 165             jq0              = charge[jnr+0];
 166             vdwjidx0         = 3*vdwtype[jnr+0];
 167
 168             /**************************
 169              * CALCULATE INTERACTIONS *
 170              **************************/
 171
 172             if (rsq00<rcutoff2)
 173             {
 174
 175             r00              = rsq00*rinv00;
 176
 177             qq00             = iq0*jq0;
 178             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 179             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 180             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 181
 182             /* REACTION-FIELD ELECTROSTATICS */
 183             velec            = qq00*(rinv00+krf*rsq00-crf);
 184             felec            = qq00*(rinv00*rinvsq00-krf2);
 185
 186             /* BUCKINGHAM DISPERSION/REPULSION */
 187             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 188             vvdw6            = c6_00*rinvsix;
 189             br               = cexp2_00*r00;
 190             vvdwexp          = cexp1_00*exp(-br);
 191             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 192             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 193
 194             d                = r00-rswitch;
 195             d                = (d>0.0) ? d : 0.0;
 196             d2               = d*d;
 197             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 198
 199             dsw              = d2*(swF2+d*(swF3+d*swF4));
 200
 201             /* Evaluate switch function */
 202             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 203             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 204             vvdw            *= sw;
 205
 206             /* Update potential sums from outer loop */
 207             velecsum        += velec;
 208             vvdwsum         += vvdw;
 209
 210             fscal            = felec+fvdw;
 211
 212             /* Calculate temporary vectorial force */
 213             tx               = fscal*dx00;
 214             ty               = fscal*dy00;
 215             tz               = fscal*dz00;
 216
 217             /* Update vectorial force */
 218             fix0            += tx;
 219             fiy0            += ty;
 220             fiz0            += tz;
 221             f[j_coord_offset+DIM*0+XX] -= tx;
 222             f[j_coord_offset+DIM*0+YY] -= ty;
 223             f[j_coord_offset+DIM*0+ZZ] -= tz;
 224
 225             }
 226
 227             /* Inner loop uses 89 flops */
 228         }
 229         /* End of innermost loop */
 230
 231         tx = ty = tz = 0;
 232         f[i_coord_offset+DIM*0+XX] += fix0;
 233         f[i_coord_offset+DIM*0+YY] += fiy0;
 234         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 235         tx                         += fix0;
 236         ty                         += fiy0;
 237         tz                         += fiz0;
 238         fshift[i_shift_offset+XX]  += tx;
 239         fshift[i_shift_offset+YY]  += ty;
 240         fshift[i_shift_offset+ZZ]  += tz;
 241
 242         ggid                        = gid[iidx];
 243         /* Update potential energies */
 244         kernel_data->energygrp_elec[ggid] += velecsum;
 245         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 246
 247         /* Increment number of inner iterations */
 248         inneriter                  += j_index_end - j_index_start;
 249
 250         /* Outer loop uses 15 flops */
 251     }
 252
 253     /* Increment number of outer iterations */
 254     outeriter        += nri;
 255
 256     /* Update outer/inner flops */
 257
 258     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*89);
 259 }
 260 /*
 261  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSw_GeomP1P1_F_c
 262  * Electrostatics interaction: ReactionField
 263  * VdW interaction:            Buckingham
 264  * Geometry:                   Particle-Particle
 265  * Calculate force/pot:        Force
 266  */
 267 void
 268 nb_kernel_ElecRFCut_VdwBhamSw_GeomP1P1_F_c
 269                     (t_nblist * gmx_restrict                nlist,
 270                      rvec * gmx_restrict                    xx,
 271                      rvec * gmx_restrict                    ff,
 272                      t_forcerec * gmx_restrict              fr,
 273                      t_mdatoms * gmx_restrict               mdatoms,
 274                      nb_kernel_data_t * gmx_restrict        kernel_data,
 275                      t_nrnb * gmx_restrict                  nrnb)
 276 {
 277     int              i_shift_offset,i_coord_offset,j_coord_offset;
 278     int              j_index_start,j_index_end;
 279     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 280     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 281     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 282     real             *shiftvec,*fshift,*x,*f;
 283     int              vdwioffset0;
 284     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 285     int              vdwjidx0;
 286     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 287     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 288     real             velec,felec,velecsum,facel,crf,krf,krf2;
 289     real             *charge;
 290     int              nvdwtype;
 291     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 292     int              *vdwtype;
 293     real             *vdwparam;
 294     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 295
 296     x                = xx[0];
 297     f                = ff[0];
 298
 299     nri              = nlist->nri;
 300     iinr             = nlist->iinr;
 301     jindex           = nlist->jindex;
 302     jjnr             = nlist->jjnr;
 303     shiftidx         = nlist->shift;
 304     gid              = nlist->gid;
 305     shiftvec         = fr->shift_vec[0];
 306     fshift           = fr->fshift[0];
 307     facel            = fr->epsfac;
 308     charge           = mdatoms->chargeA;
 309     krf              = fr->ic->k_rf;
 310     krf2             = krf*2.0;
 311     crf              = fr->ic->c_rf;
 312     nvdwtype         = fr->ntype;
 313     vdwparam         = fr->nbfp;
 314     vdwtype          = mdatoms->typeA;
 315
 316     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 317     rcutoff          = fr->rcoulomb;
 318     rcutoff2         = rcutoff*rcutoff;
 319
 320     rswitch          = fr->rvdw_switch;
 321     /* Setup switch parameters */
 322     d                = rcutoff-rswitch;
 323     swV3             = -10.0/(d*d*d);
 324     swV4             =  15.0/(d*d*d*d);
 325     swV5             =  -6.0/(d*d*d*d*d);
 326     swF2             = -30.0/(d*d*d);
 327     swF3             =  60.0/(d*d*d*d);
 328     swF4             = -30.0/(d*d*d*d*d);
 329
 330     outeriter        = 0;
 331     inneriter        = 0;
 332
 333     /* Start outer loop over neighborlists */
 334     for(iidx=0; iidx<nri; iidx++)
 335     {
 336         /* Load shift vector for this list */
 337         i_shift_offset   = DIM*shiftidx[iidx];
 338         shX              = shiftvec[i_shift_offset+XX];
 339         shY              = shiftvec[i_shift_offset+YY];
 340         shZ              = shiftvec[i_shift_offset+ZZ];
 341
 342         /* Load limits for loop over neighbors */
 343         j_index_start    = jindex[iidx];
 344         j_index_end      = jindex[iidx+1];
 345
 346         /* Get outer coordinate index */
 347         inr              = iinr[iidx];
 348         i_coord_offset   = DIM*inr;
 349
 350         /* Load i particle coords and add shift vector */
 351         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 352         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 353         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 354
 355         fix0             = 0.0;
 356         fiy0             = 0.0;
 357         fiz0             = 0.0;
 358
 359         /* Load parameters for i particles */
 360         iq0              = facel*charge[inr+0];
 361         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 362
 363         /* Start inner kernel loop */
 364         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 365         {
 366             /* Get j neighbor index, and coordinate index */
 367             jnr              = jjnr[jidx];
 368             j_coord_offset   = DIM*jnr;
 369
 370             /* load j atom coordinates */
 371             jx0              = x[j_coord_offset+DIM*0+XX];
 372             jy0              = x[j_coord_offset+DIM*0+YY];
 373             jz0              = x[j_coord_offset+DIM*0+ZZ];
 374
 375             /* Calculate displacement vector */
 376             dx00             = ix0 - jx0;
 377             dy00             = iy0 - jy0;
 378             dz00             = iz0 - jz0;
 379
 380             /* Calculate squared distance and things based on it */
 381             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 382
 383             rinv00           = gmx_invsqrt(rsq00);
 384
 385             rinvsq00         = rinv00*rinv00;
 386
 387             /* Load parameters for j particles */
 388             jq0              = charge[jnr+0];
 389             vdwjidx0         = 3*vdwtype[jnr+0];
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             if (rsq00<rcutoff2)
 396             {
 397
 398             r00              = rsq00*rinv00;
 399
 400             qq00             = iq0*jq0;
 401             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 402             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 403             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 404
 405             /* REACTION-FIELD ELECTROSTATICS */
 406             felec            = qq00*(rinv00*rinvsq00-krf2);
 407
 408             /* BUCKINGHAM DISPERSION/REPULSION */
 409             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 410             vvdw6            = c6_00*rinvsix;
 411             br               = cexp2_00*r00;
 412             vvdwexp          = cexp1_00*exp(-br);
 413             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 414             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 415
 416             d                = r00-rswitch;
 417             d                = (d>0.0) ? d : 0.0;
 418             d2               = d*d;
 419             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 420
 421             dsw              = d2*(swF2+d*(swF3+d*swF4));
 422
 423             /* Evaluate switch function */
 424             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 425             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 426
 427             fscal            = felec+fvdw;
 428
 429             /* Calculate temporary vectorial force */
 430             tx               = fscal*dx00;
 431             ty               = fscal*dy00;
 432             tz               = fscal*dz00;
 433
 434             /* Update vectorial force */
 435             fix0            += tx;
 436             fiy0            += ty;
 437             fiz0            += tz;
 438             f[j_coord_offset+DIM*0+XX] -= tx;
 439             f[j_coord_offset+DIM*0+YY] -= ty;
 440             f[j_coord_offset+DIM*0+ZZ] -= tz;
 441
 442             }
 443
 444             /* Inner loop uses 82 flops */
 445         }
 446         /* End of innermost loop */
 447
 448         tx = ty = tz = 0;
 449         f[i_coord_offset+DIM*0+XX] += fix0;
 450         f[i_coord_offset+DIM*0+YY] += fiy0;
 451         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 452         tx                         += fix0;
 453         ty                         += fiy0;
 454         tz                         += fiz0;
 455         fshift[i_shift_offset+XX]  += tx;
 456         fshift[i_shift_offset+YY]  += ty;
 457         fshift[i_shift_offset+ZZ]  += tz;
 458
 459         /* Increment number of inner iterations */
 460         inneriter                  += j_index_end - j_index_start;
 461
 462         /* Outer loop uses 13 flops */
 463     }
 464
 465     /* Increment number of outer iterations */
 466     outeriter        += nri;
 467
 468     /* Update outer/inner flops */
 469
 470     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*82);
 471 }