src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_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_VdwBhamSh_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_VdwBhamSh_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
  68     x                = xx[0];
  69     f                = ff[0];
  70
  71     nri              = nlist->nri;
  72     iinr             = nlist->iinr;
  73     jindex           = nlist->jindex;
  74     jjnr             = nlist->jjnr;
  75     shiftidx         = nlist->shift;
  76     gid              = nlist->gid;
  77     shiftvec         = fr->shift_vec[0];
  78     fshift           = fr->fshift[0];
  79     facel            = fr->epsfac;
  80     charge           = mdatoms->chargeA;
  81     krf              = fr->ic->k_rf;
  82     krf2             = krf*2.0;
  83     crf              = fr->ic->c_rf;
  84     nvdwtype         = fr->ntype;
  85     vdwparam         = fr->nbfp;
  86     vdwtype          = mdatoms->typeA;
  87
  88     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  89     rcutoff          = fr->rcoulomb;
  90     rcutoff2         = rcutoff*rcutoff;
  91
  92     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
  93     rvdw             = fr->rvdw;
  94
  95     outeriter        = 0;
  96     inneriter        = 0;
  97
  98     /* Start outer loop over neighborlists */
  99     for(iidx=0; iidx<nri; iidx++)
 100     {
 101         /* Load shift vector for this list */
 102         i_shift_offset   = DIM*shiftidx[iidx];
 103         shX              = shiftvec[i_shift_offset+XX];
 104         shY              = shiftvec[i_shift_offset+YY];
 105         shZ              = shiftvec[i_shift_offset+ZZ];
 106
 107         /* Load limits for loop over neighbors */
 108         j_index_start    = jindex[iidx];
 109         j_index_end      = jindex[iidx+1];
 110
 111         /* Get outer coordinate index */
 112         inr              = iinr[iidx];
 113         i_coord_offset   = DIM*inr;
 114
 115         /* Load i particle coords and add shift vector */
 116         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 117         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 118         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 119
 120         fix0             = 0.0;
 121         fiy0             = 0.0;
 122         fiz0             = 0.0;
 123
 124         /* Load parameters for i particles */
 125         iq0              = facel*charge[inr+0];
 126         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 127
 128         /* Reset potential sums */
 129         velecsum         = 0.0;
 130         vvdwsum          = 0.0;
 131
 132         /* Start inner kernel loop */
 133         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 134         {
 135             /* Get j neighbor index, and coordinate index */
 136             jnr              = jjnr[jidx];
 137             j_coord_offset   = DIM*jnr;
 138
 139             /* load j atom coordinates */
 140             jx0              = x[j_coord_offset+DIM*0+XX];
 141             jy0              = x[j_coord_offset+DIM*0+YY];
 142             jz0              = x[j_coord_offset+DIM*0+ZZ];
 143
 144             /* Calculate displacement vector */
 145             dx00             = ix0 - jx0;
 146             dy00             = iy0 - jy0;
 147             dz00             = iz0 - jz0;
 148
 149             /* Calculate squared distance and things based on it */
 150             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 151
 152             rinv00           = gmx_invsqrt(rsq00);
 153
 154             rinvsq00         = rinv00*rinv00;
 155
 156             /* Load parameters for j particles */
 157             jq0              = charge[jnr+0];
 158             vdwjidx0         = 3*vdwtype[jnr+0];
 159
 160             /**************************
 161              * CALCULATE INTERACTIONS *
 162              **************************/
 163
 164             if (rsq00<rcutoff2)
 165             {
 166
 167             r00              = rsq00*rinv00;
 168
 169             qq00             = iq0*jq0;
 170             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 171             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 172             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 173
 174             /* REACTION-FIELD ELECTROSTATICS */
 175             velec            = qq00*(rinv00+krf*rsq00-crf);
 176             felec            = qq00*(rinv00*rinvsq00-krf2);
 177
 178             /* BUCKINGHAM DISPERSION/REPULSION */
 179             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 180             vvdw6            = c6_00*rinvsix;
 181             br               = cexp2_00*r00;
 182             vvdwexp          = cexp1_00*exp(-br);
 183             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 184             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 185
 186             /* Update potential sums from outer loop */
 187             velecsum        += velec;
 188             vvdwsum         += vvdw;
 189
 190             fscal            = felec+fvdw;
 191
 192             /* Calculate temporary vectorial force */
 193             tx               = fscal*dx00;
 194             ty               = fscal*dy00;
 195             tz               = fscal*dz00;
 196
 197             /* Update vectorial force */
 198             fix0            += tx;
 199             fiy0            += ty;
 200             fiz0            += tz;
 201             f[j_coord_offset+DIM*0+XX] -= tx;
 202             f[j_coord_offset+DIM*0+YY] -= ty;
 203             f[j_coord_offset+DIM*0+ZZ] -= tz;
 204
 205             }
 206
 207             /* Inner loop uses 102 flops */
 208         }
 209         /* End of innermost loop */
 210
 211         tx = ty = tz = 0;
 212         f[i_coord_offset+DIM*0+XX] += fix0;
 213         f[i_coord_offset+DIM*0+YY] += fiy0;
 214         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 215         tx                         += fix0;
 216         ty                         += fiy0;
 217         tz                         += fiz0;
 218         fshift[i_shift_offset+XX]  += tx;
 219         fshift[i_shift_offset+YY]  += ty;
 220         fshift[i_shift_offset+ZZ]  += tz;
 221
 222         ggid                        = gid[iidx];
 223         /* Update potential energies */
 224         kernel_data->energygrp_elec[ggid] += velecsum;
 225         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 226
 227         /* Increment number of inner iterations */
 228         inneriter                  += j_index_end - j_index_start;
 229
 230         /* Outer loop uses 15 flops */
 231     }
 232
 233     /* Increment number of outer iterations */
 234     outeriter        += nri;
 235
 236     /* Update outer/inner flops */
 237
 238     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*102);
 239 }
 240 /*
 241  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_F_c
 242  * Electrostatics interaction: ReactionField
 243  * VdW interaction:            Buckingham
 244  * Geometry:                   Particle-Particle
 245  * Calculate force/pot:        Force
 246  */
 247 void
 248 nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_F_c
 249                     (t_nblist * gmx_restrict                nlist,
 250                      rvec * gmx_restrict                    xx,
 251                      rvec * gmx_restrict                    ff,
 252                      t_forcerec * gmx_restrict              fr,
 253                      t_mdatoms * gmx_restrict               mdatoms,
 254                      nb_kernel_data_t * gmx_restrict        kernel_data,
 255                      t_nrnb * gmx_restrict                  nrnb)
 256 {
 257     int              i_shift_offset,i_coord_offset,j_coord_offset;
 258     int              j_index_start,j_index_end;
 259     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 260     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 261     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 262     real             *shiftvec,*fshift,*x,*f;
 263     int              vdwioffset0;
 264     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 265     int              vdwjidx0;
 266     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 267     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 268     real             velec,felec,velecsum,facel,crf,krf,krf2;
 269     real             *charge;
 270     int              nvdwtype;
 271     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 272     int              *vdwtype;
 273     real             *vdwparam;
 274
 275     x                = xx[0];
 276     f                = ff[0];
 277
 278     nri              = nlist->nri;
 279     iinr             = nlist->iinr;
 280     jindex           = nlist->jindex;
 281     jjnr             = nlist->jjnr;
 282     shiftidx         = nlist->shift;
 283     gid              = nlist->gid;
 284     shiftvec         = fr->shift_vec[0];
 285     fshift           = fr->fshift[0];
 286     facel            = fr->epsfac;
 287     charge           = mdatoms->chargeA;
 288     krf              = fr->ic->k_rf;
 289     krf2             = krf*2.0;
 290     crf              = fr->ic->c_rf;
 291     nvdwtype         = fr->ntype;
 292     vdwparam         = fr->nbfp;
 293     vdwtype          = mdatoms->typeA;
 294
 295     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 296     rcutoff          = fr->rcoulomb;
 297     rcutoff2         = rcutoff*rcutoff;
 298
 299     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 300     rvdw             = fr->rvdw;
 301
 302     outeriter        = 0;
 303     inneriter        = 0;
 304
 305     /* Start outer loop over neighborlists */
 306     for(iidx=0; iidx<nri; iidx++)
 307     {
 308         /* Load shift vector for this list */
 309         i_shift_offset   = DIM*shiftidx[iidx];
 310         shX              = shiftvec[i_shift_offset+XX];
 311         shY              = shiftvec[i_shift_offset+YY];
 312         shZ              = shiftvec[i_shift_offset+ZZ];
 313
 314         /* Load limits for loop over neighbors */
 315         j_index_start    = jindex[iidx];
 316         j_index_end      = jindex[iidx+1];
 317
 318         /* Get outer coordinate index */
 319         inr              = iinr[iidx];
 320         i_coord_offset   = DIM*inr;
 321
 322         /* Load i particle coords and add shift vector */
 323         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 324         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 325         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 326
 327         fix0             = 0.0;
 328         fiy0             = 0.0;
 329         fiz0             = 0.0;
 330
 331         /* Load parameters for i particles */
 332         iq0              = facel*charge[inr+0];
 333         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 334
 335         /* Start inner kernel loop */
 336         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 337         {
 338             /* Get j neighbor index, and coordinate index */
 339             jnr              = jjnr[jidx];
 340             j_coord_offset   = DIM*jnr;
 341
 342             /* load j atom coordinates */
 343             jx0              = x[j_coord_offset+DIM*0+XX];
 344             jy0              = x[j_coord_offset+DIM*0+YY];
 345             jz0              = x[j_coord_offset+DIM*0+ZZ];
 346
 347             /* Calculate displacement vector */
 348             dx00             = ix0 - jx0;
 349             dy00             = iy0 - jy0;
 350             dz00             = iz0 - jz0;
 351
 352             /* Calculate squared distance and things based on it */
 353             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 354
 355             rinv00           = gmx_invsqrt(rsq00);
 356
 357             rinvsq00         = rinv00*rinv00;
 358
 359             /* Load parameters for j particles */
 360             jq0              = charge[jnr+0];
 361             vdwjidx0         = 3*vdwtype[jnr+0];
 362
 363             /**************************
 364              * CALCULATE INTERACTIONS *
 365              **************************/
 366
 367             if (rsq00<rcutoff2)
 368             {
 369
 370             r00              = rsq00*rinv00;
 371
 372             qq00             = iq0*jq0;
 373             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 374             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 375             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 376
 377             /* REACTION-FIELD ELECTROSTATICS */
 378             felec            = qq00*(rinv00*rinvsq00-krf2);
 379
 380             /* BUCKINGHAM DISPERSION/REPULSION */
 381             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 382             vvdw6            = c6_00*rinvsix;
 383             br               = cexp2_00*r00;
 384             vvdwexp          = cexp1_00*exp(-br);
 385             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 386
 387             fscal            = felec+fvdw;
 388
 389             /* Calculate temporary vectorial force */
 390             tx               = fscal*dx00;
 391             ty               = fscal*dy00;
 392             tz               = fscal*dz00;
 393
 394             /* Update vectorial force */
 395             fix0            += tx;
 396             fiy0            += ty;
 397             fiz0            += tz;
 398             f[j_coord_offset+DIM*0+XX] -= tx;
 399             f[j_coord_offset+DIM*0+YY] -= ty;
 400             f[j_coord_offset+DIM*0+ZZ] -= tz;
 401
 402             }
 403
 404             /* Inner loop uses 63 flops */
 405         }
 406         /* End of innermost loop */
 407
 408         tx = ty = tz = 0;
 409         f[i_coord_offset+DIM*0+XX] += fix0;
 410         f[i_coord_offset+DIM*0+YY] += fiy0;
 411         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 412         tx                         += fix0;
 413         ty                         += fiy0;
 414         tz                         += fiz0;
 415         fshift[i_shift_offset+XX]  += tx;
 416         fshift[i_shift_offset+YY]  += ty;
 417         fshift[i_shift_offset+ZZ]  += tz;
 418
 419         /* Increment number of inner iterations */
 420         inneriter                  += j_index_end - j_index_start;
 421
 422         /* Outer loop uses 13 flops */
 423     }
 424
 425     /* Increment number of outer iterations */
 426     outeriter        += nri;
 427
 428     /* Update outer/inner flops */
 429
 430     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);
 431 }