src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_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_ElecNone_VdwBhamSh_GeomP1P1_VF_c
  35  * Electrostatics interaction: None
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecNone_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     int              nvdwtype;
  62     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  63     int              *vdwtype;
  64     real             *vdwparam;
  65
  66     x                = xx[0];
  67     f                = ff[0];
  68
  69     nri              = nlist->nri;
  70     iinr             = nlist->iinr;
  71     jindex           = nlist->jindex;
  72     jjnr             = nlist->jjnr;
  73     shiftidx         = nlist->shift;
  74     gid              = nlist->gid;
  75     shiftvec         = fr->shift_vec[0];
  76     fshift           = fr->fshift[0];
  77     nvdwtype         = fr->ntype;
  78     vdwparam         = fr->nbfp;
  79     vdwtype          = mdatoms->typeA;
  80
  81     rcutoff          = fr->rvdw;
  82     rcutoff2         = rcutoff*rcutoff;
  83
  84     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
  85     rvdw             = fr->rvdw;
  86
  87     outeriter        = 0;
  88     inneriter        = 0;
  89
  90     /* Start outer loop over neighborlists */
  91     for(iidx=0; iidx<nri; iidx++)
  92     {
  93         /* Load shift vector for this list */
  94         i_shift_offset   = DIM*shiftidx[iidx];
  95         shX              = shiftvec[i_shift_offset+XX];
  96         shY              = shiftvec[i_shift_offset+YY];
  97         shZ              = shiftvec[i_shift_offset+ZZ];
  98
  99         /* Load limits for loop over neighbors */
 100         j_index_start    = jindex[iidx];
 101         j_index_end      = jindex[iidx+1];
 102
 103         /* Get outer coordinate index */
 104         inr              = iinr[iidx];
 105         i_coord_offset   = DIM*inr;
 106
 107         /* Load i particle coords and add shift vector */
 108         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 109         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 110         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 111
 112         fix0             = 0.0;
 113         fiy0             = 0.0;
 114         fiz0             = 0.0;
 115
 116         /* Load parameters for i particles */
 117         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 118
 119         /* Reset potential sums */
 120         vvdwsum          = 0.0;
 121
 122         /* Start inner kernel loop */
 123         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 124         {
 125             /* Get j neighbor index, and coordinate index */
 126             jnr              = jjnr[jidx];
 127             j_coord_offset   = DIM*jnr;
 128
 129             /* load j atom coordinates */
 130             jx0              = x[j_coord_offset+DIM*0+XX];
 131             jy0              = x[j_coord_offset+DIM*0+YY];
 132             jz0              = x[j_coord_offset+DIM*0+ZZ];
 133
 134             /* Calculate displacement vector */
 135             dx00             = ix0 - jx0;
 136             dy00             = iy0 - jy0;
 137             dz00             = iz0 - jz0;
 138
 139             /* Calculate squared distance and things based on it */
 140             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 141
 142             rinv00           = gmx_invsqrt(rsq00);
 143
 144             rinvsq00         = rinv00*rinv00;
 145
 146             /* Load parameters for j particles */
 147             vdwjidx0         = 3*vdwtype[jnr+0];
 148
 149             /**************************
 150              * CALCULATE INTERACTIONS *
 151              **************************/
 152
 153             if (rsq00<rcutoff2)
 154             {
 155
 156             r00              = rsq00*rinv00;
 157
 158             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 159             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 160             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 161
 162             /* BUCKINGHAM DISPERSION/REPULSION */
 163             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 164             vvdw6            = c6_00*rinvsix;
 165             br               = cexp2_00*r00;
 166             vvdwexp          = cexp1_00*exp(-br);
 167             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 168             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 169
 170             /* Update potential sums from outer loop */
 171             vvdwsum         += vvdw;
 172
 173             fscal            = fvdw;
 174
 175             /* Calculate temporary vectorial force */
 176             tx               = fscal*dx00;
 177             ty               = fscal*dy00;
 178             tz               = fscal*dz00;
 179
 180             /* Update vectorial force */
 181             fix0            += tx;
 182             fiy0            += ty;
 183             fiz0            += tz;
 184             f[j_coord_offset+DIM*0+XX] -= tx;
 185             f[j_coord_offset+DIM*0+YY] -= ty;
 186             f[j_coord_offset+DIM*0+ZZ] -= tz;
 187
 188             }
 189
 190             /* Inner loop uses 92 flops */
 191         }
 192         /* End of innermost loop */
 193
 194         tx = ty = tz = 0;
 195         f[i_coord_offset+DIM*0+XX] += fix0;
 196         f[i_coord_offset+DIM*0+YY] += fiy0;
 197         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 198         tx                         += fix0;
 199         ty                         += fiy0;
 200         tz                         += fiz0;
 201         fshift[i_shift_offset+XX]  += tx;
 202         fshift[i_shift_offset+YY]  += ty;
 203         fshift[i_shift_offset+ZZ]  += tz;
 204
 205         ggid                        = gid[iidx];
 206         /* Update potential energies */
 207         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 208
 209         /* Increment number of inner iterations */
 210         inneriter                  += j_index_end - j_index_start;
 211
 212         /* Outer loop uses 13 flops */
 213     }
 214
 215     /* Increment number of outer iterations */
 216     outeriter        += nri;
 217
 218     /* Update outer/inner flops */
 219
 220     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*92);
 221 }
 222 /*
 223  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_F_c
 224  * Electrostatics interaction: None
 225  * VdW interaction:            Buckingham
 226  * Geometry:                   Particle-Particle
 227  * Calculate force/pot:        Force
 228  */
 229 void
 230 nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_F_c
 231                     (t_nblist * gmx_restrict                nlist,
 232                      rvec * gmx_restrict                    xx,
 233                      rvec * gmx_restrict                    ff,
 234                      t_forcerec * gmx_restrict              fr,
 235                      t_mdatoms * gmx_restrict               mdatoms,
 236                      nb_kernel_data_t * gmx_restrict        kernel_data,
 237                      t_nrnb * gmx_restrict                  nrnb)
 238 {
 239     int              i_shift_offset,i_coord_offset,j_coord_offset;
 240     int              j_index_start,j_index_end;
 241     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 242     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 243     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 244     real             *shiftvec,*fshift,*x,*f;
 245     int              vdwioffset0;
 246     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 247     int              vdwjidx0;
 248     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 249     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 250     int              nvdwtype;
 251     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 252     int              *vdwtype;
 253     real             *vdwparam;
 254
 255     x                = xx[0];
 256     f                = ff[0];
 257
 258     nri              = nlist->nri;
 259     iinr             = nlist->iinr;
 260     jindex           = nlist->jindex;
 261     jjnr             = nlist->jjnr;
 262     shiftidx         = nlist->shift;
 263     gid              = nlist->gid;
 264     shiftvec         = fr->shift_vec[0];
 265     fshift           = fr->fshift[0];
 266     nvdwtype         = fr->ntype;
 267     vdwparam         = fr->nbfp;
 268     vdwtype          = mdatoms->typeA;
 269
 270     rcutoff          = fr->rvdw;
 271     rcutoff2         = rcutoff*rcutoff;
 272
 273     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 274     rvdw             = fr->rvdw;
 275
 276     outeriter        = 0;
 277     inneriter        = 0;
 278
 279     /* Start outer loop over neighborlists */
 280     for(iidx=0; iidx<nri; iidx++)
 281     {
 282         /* Load shift vector for this list */
 283         i_shift_offset   = DIM*shiftidx[iidx];
 284         shX              = shiftvec[i_shift_offset+XX];
 285         shY              = shiftvec[i_shift_offset+YY];
 286         shZ              = shiftvec[i_shift_offset+ZZ];
 287
 288         /* Load limits for loop over neighbors */
 289         j_index_start    = jindex[iidx];
 290         j_index_end      = jindex[iidx+1];
 291
 292         /* Get outer coordinate index */
 293         inr              = iinr[iidx];
 294         i_coord_offset   = DIM*inr;
 295
 296         /* Load i particle coords and add shift vector */
 297         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 298         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 299         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 300
 301         fix0             = 0.0;
 302         fiy0             = 0.0;
 303         fiz0             = 0.0;
 304
 305         /* Load parameters for i particles */
 306         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 307
 308         /* Start inner kernel loop */
 309         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 310         {
 311             /* Get j neighbor index, and coordinate index */
 312             jnr              = jjnr[jidx];
 313             j_coord_offset   = DIM*jnr;
 314
 315             /* load j atom coordinates */
 316             jx0              = x[j_coord_offset+DIM*0+XX];
 317             jy0              = x[j_coord_offset+DIM*0+YY];
 318             jz0              = x[j_coord_offset+DIM*0+ZZ];
 319
 320             /* Calculate displacement vector */
 321             dx00             = ix0 - jx0;
 322             dy00             = iy0 - jy0;
 323             dz00             = iz0 - jz0;
 324
 325             /* Calculate squared distance and things based on it */
 326             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 327
 328             rinv00           = gmx_invsqrt(rsq00);
 329
 330             rinvsq00         = rinv00*rinv00;
 331
 332             /* Load parameters for j particles */
 333             vdwjidx0         = 3*vdwtype[jnr+0];
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             if (rsq00<rcutoff2)
 340             {
 341
 342             r00              = rsq00*rinv00;
 343
 344             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 345             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 346             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 347
 348             /* BUCKINGHAM DISPERSION/REPULSION */
 349             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 350             vvdw6            = c6_00*rinvsix;
 351             br               = cexp2_00*r00;
 352             vvdwexp          = cexp1_00*exp(-br);
 353             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 354
 355             fscal            = fvdw;
 356
 357             /* Calculate temporary vectorial force */
 358             tx               = fscal*dx00;
 359             ty               = fscal*dy00;
 360             tz               = fscal*dz00;
 361
 362             /* Update vectorial force */
 363             fix0            += tx;
 364             fiy0            += ty;
 365             fiz0            += tz;
 366             f[j_coord_offset+DIM*0+XX] -= tx;
 367             f[j_coord_offset+DIM*0+YY] -= ty;
 368             f[j_coord_offset+DIM*0+ZZ] -= tz;
 369
 370             }
 371
 372             /* Inner loop uses 58 flops */
 373         }
 374         /* End of innermost loop */
 375
 376         tx = ty = tz = 0;
 377         f[i_coord_offset+DIM*0+XX] += fix0;
 378         f[i_coord_offset+DIM*0+YY] += fiy0;
 379         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 380         tx                         += fix0;
 381         ty                         += fiy0;
 382         tz                         += fiz0;
 383         fshift[i_shift_offset+XX]  += tx;
 384         fshift[i_shift_offset+YY]  += ty;
 385         fshift[i_shift_offset+ZZ]  += tz;
 386
 387         /* Increment number of inner iterations */
 388         inneriter                  += j_index_end - j_index_start;
 389
 390         /* Outer loop uses 12 flops */
 391     }
 392
 393     /* Increment number of outer iterations */
 394     outeriter        += nri;
 395
 396     /* Update outer/inner flops */
 397
 398     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58);
 399 }