src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwBham_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_ElecRF_VdwBham_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_ElecRF_VdwBham_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     outeriter        = 0;
  89     inneriter        = 0;
  90
  91     /* Start outer loop over neighborlists */
  92     for(iidx=0; iidx<nri; iidx++)
  93     {
  94         /* Load shift vector for this list */
  95         i_shift_offset   = DIM*shiftidx[iidx];
  96         shX              = shiftvec[i_shift_offset+XX];
  97         shY              = shiftvec[i_shift_offset+YY];
  98         shZ              = shiftvec[i_shift_offset+ZZ];
  99
 100         /* Load limits for loop over neighbors */
 101         j_index_start    = jindex[iidx];
 102         j_index_end      = jindex[iidx+1];
 103
 104         /* Get outer coordinate index */
 105         inr              = iinr[iidx];
 106         i_coord_offset   = DIM*inr;
 107
 108         /* Load i particle coords and add shift vector */
 109         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 110         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 111         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 112
 113         fix0             = 0.0;
 114         fiy0             = 0.0;
 115         fiz0             = 0.0;
 116
 117         /* Load parameters for i particles */
 118         iq0              = facel*charge[inr+0];
 119         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 120
 121         /* Reset potential sums */
 122         velecsum         = 0.0;
 123         vvdwsum          = 0.0;
 124
 125         /* Start inner kernel loop */
 126         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 127         {
 128             /* Get j neighbor index, and coordinate index */
 129             jnr              = jjnr[jidx];
 130             j_coord_offset   = DIM*jnr;
 131
 132             /* load j atom coordinates */
 133             jx0              = x[j_coord_offset+DIM*0+XX];
 134             jy0              = x[j_coord_offset+DIM*0+YY];
 135             jz0              = x[j_coord_offset+DIM*0+ZZ];
 136
 137             /* Calculate displacement vector */
 138             dx00             = ix0 - jx0;
 139             dy00             = iy0 - jy0;
 140             dz00             = iz0 - jz0;
 141
 142             /* Calculate squared distance and things based on it */
 143             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 144
 145             rinv00           = gmx_invsqrt(rsq00);
 146
 147             rinvsq00         = rinv00*rinv00;
 148
 149             /* Load parameters for j particles */
 150             jq0              = charge[jnr+0];
 151             vdwjidx0         = 3*vdwtype[jnr+0];
 152
 153             /**************************
 154              * CALCULATE INTERACTIONS *
 155              **************************/
 156
 157             r00              = rsq00*rinv00;
 158
 159             qq00             = iq0*jq0;
 160             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 161             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 162             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 163
 164             /* REACTION-FIELD ELECTROSTATICS */
 165             velec            = qq00*(rinv00+krf*rsq00-crf);
 166             felec            = qq00*(rinv00*rinvsq00-krf2);
 167
 168             /* BUCKINGHAM DISPERSION/REPULSION */
 169             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 170             vvdw6            = c6_00*rinvsix;
 171             br               = cexp2_00*r00;
 172             vvdwexp          = cexp1_00*exp(-br);
 173             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 174             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 175
 176             /* Update potential sums from outer loop */
 177             velecsum        += velec;
 178             vvdwsum         += vvdw;
 179
 180             fscal            = felec+fvdw;
 181
 182             /* Calculate temporary vectorial force */
 183             tx               = fscal*dx00;
 184             ty               = fscal*dy00;
 185             tz               = fscal*dz00;
 186
 187             /* Update vectorial force */
 188             fix0            += tx;
 189             fiy0            += ty;
 190             fiz0            += tz;
 191             f[j_coord_offset+DIM*0+XX] -= tx;
 192             f[j_coord_offset+DIM*0+YY] -= ty;
 193             f[j_coord_offset+DIM*0+ZZ] -= tz;
 194
 195             /* Inner loop uses 71 flops */
 196         }
 197         /* End of innermost loop */
 198
 199         tx = ty = tz = 0;
 200         f[i_coord_offset+DIM*0+XX] += fix0;
 201         f[i_coord_offset+DIM*0+YY] += fiy0;
 202         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 203         tx                         += fix0;
 204         ty                         += fiy0;
 205         tz                         += fiz0;
 206         fshift[i_shift_offset+XX]  += tx;
 207         fshift[i_shift_offset+YY]  += ty;
 208         fshift[i_shift_offset+ZZ]  += tz;
 209
 210         ggid                        = gid[iidx];
 211         /* Update potential energies */
 212         kernel_data->energygrp_elec[ggid] += velecsum;
 213         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 214
 215         /* Increment number of inner iterations */
 216         inneriter                  += j_index_end - j_index_start;
 217
 218         /* Outer loop uses 15 flops */
 219     }
 220
 221     /* Increment number of outer iterations */
 222     outeriter        += nri;
 223
 224     /* Update outer/inner flops */
 225
 226     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*71);
 227 }
 228 /*
 229  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomP1P1_F_c
 230  * Electrostatics interaction: ReactionField
 231  * VdW interaction:            Buckingham
 232  * Geometry:                   Particle-Particle
 233  * Calculate force/pot:        Force
 234  */
 235 void
 236 nb_kernel_ElecRF_VdwBham_GeomP1P1_F_c
 237                     (t_nblist * gmx_restrict                nlist,
 238                      rvec * gmx_restrict                    xx,
 239                      rvec * gmx_restrict                    ff,
 240                      t_forcerec * gmx_restrict              fr,
 241                      t_mdatoms * gmx_restrict               mdatoms,
 242                      nb_kernel_data_t * gmx_restrict        kernel_data,
 243                      t_nrnb * gmx_restrict                  nrnb)
 244 {
 245     int              i_shift_offset,i_coord_offset,j_coord_offset;
 246     int              j_index_start,j_index_end;
 247     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 248     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 249     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 250     real             *shiftvec,*fshift,*x,*f;
 251     int              vdwioffset0;
 252     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 253     int              vdwjidx0;
 254     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 255     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 256     real             velec,felec,velecsum,facel,crf,krf,krf2;
 257     real             *charge;
 258     int              nvdwtype;
 259     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 260     int              *vdwtype;
 261     real             *vdwparam;
 262
 263     x                = xx[0];
 264     f                = ff[0];
 265
 266     nri              = nlist->nri;
 267     iinr             = nlist->iinr;
 268     jindex           = nlist->jindex;
 269     jjnr             = nlist->jjnr;
 270     shiftidx         = nlist->shift;
 271     gid              = nlist->gid;
 272     shiftvec         = fr->shift_vec[0];
 273     fshift           = fr->fshift[0];
 274     facel            = fr->epsfac;
 275     charge           = mdatoms->chargeA;
 276     krf              = fr->ic->k_rf;
 277     krf2             = krf*2.0;
 278     crf              = fr->ic->c_rf;
 279     nvdwtype         = fr->ntype;
 280     vdwparam         = fr->nbfp;
 281     vdwtype          = mdatoms->typeA;
 282
 283     outeriter        = 0;
 284     inneriter        = 0;
 285
 286     /* Start outer loop over neighborlists */
 287     for(iidx=0; iidx<nri; iidx++)
 288     {
 289         /* Load shift vector for this list */
 290         i_shift_offset   = DIM*shiftidx[iidx];
 291         shX              = shiftvec[i_shift_offset+XX];
 292         shY              = shiftvec[i_shift_offset+YY];
 293         shZ              = shiftvec[i_shift_offset+ZZ];
 294
 295         /* Load limits for loop over neighbors */
 296         j_index_start    = jindex[iidx];
 297         j_index_end      = jindex[iidx+1];
 298
 299         /* Get outer coordinate index */
 300         inr              = iinr[iidx];
 301         i_coord_offset   = DIM*inr;
 302
 303         /* Load i particle coords and add shift vector */
 304         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 305         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 306         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 307
 308         fix0             = 0.0;
 309         fiy0             = 0.0;
 310         fiz0             = 0.0;
 311
 312         /* Load parameters for i particles */
 313         iq0              = facel*charge[inr+0];
 314         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 315
 316         /* Start inner kernel loop */
 317         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 318         {
 319             /* Get j neighbor index, and coordinate index */
 320             jnr              = jjnr[jidx];
 321             j_coord_offset   = DIM*jnr;
 322
 323             /* load j atom coordinates */
 324             jx0              = x[j_coord_offset+DIM*0+XX];
 325             jy0              = x[j_coord_offset+DIM*0+YY];
 326             jz0              = x[j_coord_offset+DIM*0+ZZ];
 327
 328             /* Calculate displacement vector */
 329             dx00             = ix0 - jx0;
 330             dy00             = iy0 - jy0;
 331             dz00             = iz0 - jz0;
 332
 333             /* Calculate squared distance and things based on it */
 334             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 335
 336             rinv00           = gmx_invsqrt(rsq00);
 337
 338             rinvsq00         = rinv00*rinv00;
 339
 340             /* Load parameters for j particles */
 341             jq0              = charge[jnr+0];
 342             vdwjidx0         = 3*vdwtype[jnr+0];
 343
 344             /**************************
 345              * CALCULATE INTERACTIONS *
 346              **************************/
 347
 348             r00              = rsq00*rinv00;
 349
 350             qq00             = iq0*jq0;
 351             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 352             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 353             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 354
 355             /* REACTION-FIELD ELECTROSTATICS */
 356             felec            = qq00*(rinv00*rinvsq00-krf2);
 357
 358             /* BUCKINGHAM DISPERSION/REPULSION */
 359             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 360             vvdw6            = c6_00*rinvsix;
 361             br               = cexp2_00*r00;
 362             vvdwexp          = cexp1_00*exp(-br);
 363             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 364
 365             fscal            = felec+fvdw;
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = fscal*dx00;
 369             ty               = fscal*dy00;
 370             tz               = fscal*dz00;
 371
 372             /* Update vectorial force */
 373             fix0            += tx;
 374             fiy0            += ty;
 375             fiz0            += tz;
 376             f[j_coord_offset+DIM*0+XX] -= tx;
 377             f[j_coord_offset+DIM*0+YY] -= ty;
 378             f[j_coord_offset+DIM*0+ZZ] -= tz;
 379
 380             /* Inner loop uses 63 flops */
 381         }
 382         /* End of innermost loop */
 383
 384         tx = ty = tz = 0;
 385         f[i_coord_offset+DIM*0+XX] += fix0;
 386         f[i_coord_offset+DIM*0+YY] += fiy0;
 387         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 388         tx                         += fix0;
 389         ty                         += fiy0;
 390         tz                         += fiz0;
 391         fshift[i_shift_offset+XX]  += tx;
 392         fshift[i_shift_offset+YY]  += ty;
 393         fshift[i_shift_offset+ZZ]  += tz;
 394
 395         /* Increment number of inner iterations */
 396         inneriter                  += j_index_end - j_index_start;
 397
 398         /* Outer loop uses 13 flops */
 399     }
 400
 401     /* Increment number of outer iterations */
 402     outeriter        += nri;
 403
 404     /* Update outer/inner flops */
 405
 406     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);
 407 }