src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJSh_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_VdwLJSh_GeomP1P1_VF_c
  35  * Electrostatics interaction: None
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecNone_VdwLJSh_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      = 2*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             rinvsq00         = 1.0/rsq00;
 143
 144             /* Load parameters for j particles */
 145             vdwjidx0         = 2*vdwtype[jnr+0];
 146
 147             /**************************
 148              * CALCULATE INTERACTIONS *
 149              **************************/
 150
 151             if (rsq00<rcutoff2)
 152             {
 153
 154             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 155             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 156
 157             /* LENNARD-JONES DISPERSION/REPULSION */
 158
 159             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 160             vvdw6            = c6_00*rinvsix;
 161             vvdw12           = c12_00*rinvsix*rinvsix;
 162             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 163             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 164
 165             /* Update potential sums from outer loop */
 166             vvdwsum         += vvdw;
 167
 168             fscal            = fvdw;
 169
 170             /* Calculate temporary vectorial force */
 171             tx               = fscal*dx00;
 172             ty               = fscal*dy00;
 173             tz               = fscal*dz00;
 174
 175             /* Update vectorial force */
 176             fix0            += tx;
 177             fiy0            += ty;
 178             fiz0            += tz;
 179             f[j_coord_offset+DIM*0+XX] -= tx;
 180             f[j_coord_offset+DIM*0+YY] -= ty;
 181             f[j_coord_offset+DIM*0+ZZ] -= tz;
 182
 183             }
 184
 185             /* Inner loop uses 37 flops */
 186         }
 187         /* End of innermost loop */
 188
 189         tx = ty = tz = 0;
 190         f[i_coord_offset+DIM*0+XX] += fix0;
 191         f[i_coord_offset+DIM*0+YY] += fiy0;
 192         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 193         tx                         += fix0;
 194         ty                         += fiy0;
 195         tz                         += fiz0;
 196         fshift[i_shift_offset+XX]  += tx;
 197         fshift[i_shift_offset+YY]  += ty;
 198         fshift[i_shift_offset+ZZ]  += tz;
 199
 200         ggid                        = gid[iidx];
 201         /* Update potential energies */
 202         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 203
 204         /* Increment number of inner iterations */
 205         inneriter                  += j_index_end - j_index_start;
 206
 207         /* Outer loop uses 13 flops */
 208     }
 209
 210     /* Increment number of outer iterations */
 211     outeriter        += nri;
 212
 213     /* Update outer/inner flops */
 214
 215     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*37);
 216 }
 217 /*
 218  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
 219  * Electrostatics interaction: None
 220  * VdW interaction:            LennardJones
 221  * Geometry:                   Particle-Particle
 222  * Calculate force/pot:        Force
 223  */
 224 void
 225 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
 226                     (t_nblist * gmx_restrict                nlist,
 227                      rvec * gmx_restrict                    xx,
 228                      rvec * gmx_restrict                    ff,
 229                      t_forcerec * gmx_restrict              fr,
 230                      t_mdatoms * gmx_restrict               mdatoms,
 231                      nb_kernel_data_t * gmx_restrict        kernel_data,
 232                      t_nrnb * gmx_restrict                  nrnb)
 233 {
 234     int              i_shift_offset,i_coord_offset,j_coord_offset;
 235     int              j_index_start,j_index_end;
 236     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 237     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 238     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 239     real             *shiftvec,*fshift,*x,*f;
 240     int              vdwioffset0;
 241     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 242     int              vdwjidx0;
 243     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 244     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 245     int              nvdwtype;
 246     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 247     int              *vdwtype;
 248     real             *vdwparam;
 249
 250     x                = xx[0];
 251     f                = ff[0];
 252
 253     nri              = nlist->nri;
 254     iinr             = nlist->iinr;
 255     jindex           = nlist->jindex;
 256     jjnr             = nlist->jjnr;
 257     shiftidx         = nlist->shift;
 258     gid              = nlist->gid;
 259     shiftvec         = fr->shift_vec[0];
 260     fshift           = fr->fshift[0];
 261     nvdwtype         = fr->ntype;
 262     vdwparam         = fr->nbfp;
 263     vdwtype          = mdatoms->typeA;
 264
 265     rcutoff          = fr->rvdw;
 266     rcutoff2         = rcutoff*rcutoff;
 267
 268     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 269     rvdw             = fr->rvdw;
 270
 271     outeriter        = 0;
 272     inneriter        = 0;
 273
 274     /* Start outer loop over neighborlists */
 275     for(iidx=0; iidx<nri; iidx++)
 276     {
 277         /* Load shift vector for this list */
 278         i_shift_offset   = DIM*shiftidx[iidx];
 279         shX              = shiftvec[i_shift_offset+XX];
 280         shY              = shiftvec[i_shift_offset+YY];
 281         shZ              = shiftvec[i_shift_offset+ZZ];
 282
 283         /* Load limits for loop over neighbors */
 284         j_index_start    = jindex[iidx];
 285         j_index_end      = jindex[iidx+1];
 286
 287         /* Get outer coordinate index */
 288         inr              = iinr[iidx];
 289         i_coord_offset   = DIM*inr;
 290
 291         /* Load i particle coords and add shift vector */
 292         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 293         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 294         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 295
 296         fix0             = 0.0;
 297         fiy0             = 0.0;
 298         fiz0             = 0.0;
 299
 300         /* Load parameters for i particles */
 301         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 302
 303         /* Start inner kernel loop */
 304         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 305         {
 306             /* Get j neighbor index, and coordinate index */
 307             jnr              = jjnr[jidx];
 308             j_coord_offset   = DIM*jnr;
 309
 310             /* load j atom coordinates */
 311             jx0              = x[j_coord_offset+DIM*0+XX];
 312             jy0              = x[j_coord_offset+DIM*0+YY];
 313             jz0              = x[j_coord_offset+DIM*0+ZZ];
 314
 315             /* Calculate displacement vector */
 316             dx00             = ix0 - jx0;
 317             dy00             = iy0 - jy0;
 318             dz00             = iz0 - jz0;
 319
 320             /* Calculate squared distance and things based on it */
 321             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 322
 323             rinvsq00         = 1.0/rsq00;
 324
 325             /* Load parameters for j particles */
 326             vdwjidx0         = 2*vdwtype[jnr+0];
 327
 328             /**************************
 329              * CALCULATE INTERACTIONS *
 330              **************************/
 331
 332             if (rsq00<rcutoff2)
 333             {
 334
 335             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 336             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 337
 338             /* LENNARD-JONES DISPERSION/REPULSION */
 339
 340             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 341             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 342
 343             fscal            = fvdw;
 344
 345             /* Calculate temporary vectorial force */
 346             tx               = fscal*dx00;
 347             ty               = fscal*dy00;
 348             tz               = fscal*dz00;
 349
 350             /* Update vectorial force */
 351             fix0            += tx;
 352             fiy0            += ty;
 353             fiz0            += tz;
 354             f[j_coord_offset+DIM*0+XX] -= tx;
 355             f[j_coord_offset+DIM*0+YY] -= ty;
 356             f[j_coord_offset+DIM*0+ZZ] -= tz;
 357
 358             }
 359
 360             /* Inner loop uses 27 flops */
 361         }
 362         /* End of innermost loop */
 363
 364         tx = ty = tz = 0;
 365         f[i_coord_offset+DIM*0+XX] += fix0;
 366         f[i_coord_offset+DIM*0+YY] += fiy0;
 367         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 368         tx                         += fix0;
 369         ty                         += fiy0;
 370         tz                         += fiz0;
 371         fshift[i_shift_offset+XX]  += tx;
 372         fshift[i_shift_offset+YY]  += ty;
 373         fshift[i_shift_offset+ZZ]  += tz;
 374
 375         /* Increment number of inner iterations */
 376         inneriter                  += j_index_end - j_index_start;
 377
 378         /* Outer loop uses 12 flops */
 379     }
 380
 381     /* Increment number of outer iterations */
 382     outeriter        += nri;
 383
 384     /* Update outer/inner flops */
 385
 386     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27);
 387 }