src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJSh_GeomP1P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_c
  49  * Electrostatics interaction: None
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwjidx0;
  73     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  75     int              nvdwtype;
  76     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  77     int              *vdwtype;
  78     real             *vdwparam;
  79
  80     x                = xx[0];
  81     f                = ff[0];
  82
  83     nri              = nlist->nri;
  84     iinr             = nlist->iinr;
  85     jindex           = nlist->jindex;
  86     jjnr             = nlist->jjnr;
  87     shiftidx         = nlist->shift;
  88     gid              = nlist->gid;
  89     shiftvec         = fr->shift_vec[0];
  90     fshift           = fr->fshift[0];
  91     nvdwtype         = fr->ntype;
  92     vdwparam         = fr->nbfp;
  93     vdwtype          = mdatoms->typeA;
  94
  95     rcutoff          = fr->rvdw;
  96     rcutoff2         = rcutoff*rcutoff;
  97
  98     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
  99     rvdw             = fr->rvdw;
 100
 101     outeriter        = 0;
 102     inneriter        = 0;
 103
 104     /* Start outer loop over neighborlists */
 105     for(iidx=0; iidx<nri; iidx++)
 106     {
 107         /* Load shift vector for this list */
 108         i_shift_offset   = DIM*shiftidx[iidx];
 109         shX              = shiftvec[i_shift_offset+XX];
 110         shY              = shiftvec[i_shift_offset+YY];
 111         shZ              = shiftvec[i_shift_offset+ZZ];
 112
 113         /* Load limits for loop over neighbors */
 114         j_index_start    = jindex[iidx];
 115         j_index_end      = jindex[iidx+1];
 116
 117         /* Get outer coordinate index */
 118         inr              = iinr[iidx];
 119         i_coord_offset   = DIM*inr;
 120
 121         /* Load i particle coords and add shift vector */
 122         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 123         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 124         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 125
 126         fix0             = 0.0;
 127         fiy0             = 0.0;
 128         fiz0             = 0.0;
 129
 130         /* Load parameters for i particles */
 131         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133         /* Reset potential sums */
 134         vvdwsum          = 0.0;
 135
 136         /* Start inner kernel loop */
 137         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 138         {
 139             /* Get j neighbor index, and coordinate index */
 140             jnr              = jjnr[jidx];
 141             j_coord_offset   = DIM*jnr;
 142
 143             /* load j atom coordinates */
 144             jx0              = x[j_coord_offset+DIM*0+XX];
 145             jy0              = x[j_coord_offset+DIM*0+YY];
 146             jz0              = x[j_coord_offset+DIM*0+ZZ];
 147
 148             /* Calculate displacement vector */
 149             dx00             = ix0 - jx0;
 150             dy00             = iy0 - jy0;
 151             dz00             = iz0 - jz0;
 152
 153             /* Calculate squared distance and things based on it */
 154             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 155
 156             rinvsq00         = 1.0/rsq00;
 157
 158             /* Load parameters for j particles */
 159             vdwjidx0         = 2*vdwtype[jnr+0];
 160
 161             /**************************
 162              * CALCULATE INTERACTIONS *
 163              **************************/
 164
 165             if (rsq00<rcutoff2)
 166             {
 167
 168             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 169             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 170
 171             /* LENNARD-JONES DISPERSION/REPULSION */
 172
 173             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 174             vvdw6            = c6_00*rinvsix;
 175             vvdw12           = c12_00*rinvsix*rinvsix;
 176             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 177             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 178
 179             /* Update potential sums from outer loop */
 180             vvdwsum         += vvdw;
 181
 182             fscal            = fvdw;
 183
 184             /* Calculate temporary vectorial force */
 185             tx               = fscal*dx00;
 186             ty               = fscal*dy00;
 187             tz               = fscal*dz00;
 188
 189             /* Update vectorial force */
 190             fix0            += tx;
 191             fiy0            += ty;
 192             fiz0            += tz;
 193             f[j_coord_offset+DIM*0+XX] -= tx;
 194             f[j_coord_offset+DIM*0+YY] -= ty;
 195             f[j_coord_offset+DIM*0+ZZ] -= tz;
 196
 197             }
 198
 199             /* Inner loop uses 37 flops */
 200         }
 201         /* End of innermost loop */
 202
 203         tx = ty = tz = 0;
 204         f[i_coord_offset+DIM*0+XX] += fix0;
 205         f[i_coord_offset+DIM*0+YY] += fiy0;
 206         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 207         tx                         += fix0;
 208         ty                         += fiy0;
 209         tz                         += fiz0;
 210         fshift[i_shift_offset+XX]  += tx;
 211         fshift[i_shift_offset+YY]  += ty;
 212         fshift[i_shift_offset+ZZ]  += tz;
 213
 214         ggid                        = gid[iidx];
 215         /* Update potential energies */
 216         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 217
 218         /* Increment number of inner iterations */
 219         inneriter                  += j_index_end - j_index_start;
 220
 221         /* Outer loop uses 13 flops */
 222     }
 223
 224     /* Increment number of outer iterations */
 225     outeriter        += nri;
 226
 227     /* Update outer/inner flops */
 228
 229     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*37);
 230 }
 231 /*
 232  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
 233  * Electrostatics interaction: None
 234  * VdW interaction:            LennardJones
 235  * Geometry:                   Particle-Particle
 236  * Calculate force/pot:        Force
 237  */
 238 void
 239 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
 240                     (t_nblist                    * gmx_restrict       nlist,
 241                      rvec                        * gmx_restrict          xx,
 242                      rvec                        * gmx_restrict          ff,
 243                      t_forcerec                  * gmx_restrict          fr,
 244                      t_mdatoms                   * gmx_restrict     mdatoms,
 245                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 246                      t_nrnb                      * gmx_restrict        nrnb)
 247 {
 248     int              i_shift_offset,i_coord_offset,j_coord_offset;
 249     int              j_index_start,j_index_end;
 250     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 251     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 252     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 253     real             *shiftvec,*fshift,*x,*f;
 254     int              vdwioffset0;
 255     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 256     int              vdwjidx0;
 257     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 258     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 259     int              nvdwtype;
 260     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 261     int              *vdwtype;
 262     real             *vdwparam;
 263
 264     x                = xx[0];
 265     f                = ff[0];
 266
 267     nri              = nlist->nri;
 268     iinr             = nlist->iinr;
 269     jindex           = nlist->jindex;
 270     jjnr             = nlist->jjnr;
 271     shiftidx         = nlist->shift;
 272     gid              = nlist->gid;
 273     shiftvec         = fr->shift_vec[0];
 274     fshift           = fr->fshift[0];
 275     nvdwtype         = fr->ntype;
 276     vdwparam         = fr->nbfp;
 277     vdwtype          = mdatoms->typeA;
 278
 279     rcutoff          = fr->rvdw;
 280     rcutoff2         = rcutoff*rcutoff;
 281
 282     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 283     rvdw             = fr->rvdw;
 284
 285     outeriter        = 0;
 286     inneriter        = 0;
 287
 288     /* Start outer loop over neighborlists */
 289     for(iidx=0; iidx<nri; iidx++)
 290     {
 291         /* Load shift vector for this list */
 292         i_shift_offset   = DIM*shiftidx[iidx];
 293         shX              = shiftvec[i_shift_offset+XX];
 294         shY              = shiftvec[i_shift_offset+YY];
 295         shZ              = shiftvec[i_shift_offset+ZZ];
 296
 297         /* Load limits for loop over neighbors */
 298         j_index_start    = jindex[iidx];
 299         j_index_end      = jindex[iidx+1];
 300
 301         /* Get outer coordinate index */
 302         inr              = iinr[iidx];
 303         i_coord_offset   = DIM*inr;
 304
 305         /* Load i particle coords and add shift vector */
 306         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 307         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 308         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 309
 310         fix0             = 0.0;
 311         fiy0             = 0.0;
 312         fiz0             = 0.0;
 313
 314         /* Load parameters for i particles */
 315         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 316
 317         /* Start inner kernel loop */
 318         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 319         {
 320             /* Get j neighbor index, and coordinate index */
 321             jnr              = jjnr[jidx];
 322             j_coord_offset   = DIM*jnr;
 323
 324             /* load j atom coordinates */
 325             jx0              = x[j_coord_offset+DIM*0+XX];
 326             jy0              = x[j_coord_offset+DIM*0+YY];
 327             jz0              = x[j_coord_offset+DIM*0+ZZ];
 328
 329             /* Calculate displacement vector */
 330             dx00             = ix0 - jx0;
 331             dy00             = iy0 - jy0;
 332             dz00             = iz0 - jz0;
 333
 334             /* Calculate squared distance and things based on it */
 335             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 336
 337             rinvsq00         = 1.0/rsq00;
 338
 339             /* Load parameters for j particles */
 340             vdwjidx0         = 2*vdwtype[jnr+0];
 341
 342             /**************************
 343              * CALCULATE INTERACTIONS *
 344              **************************/
 345
 346             if (rsq00<rcutoff2)
 347             {
 348
 349             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 350             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 351
 352             /* LENNARD-JONES DISPERSION/REPULSION */
 353
 354             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 355             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 356
 357             fscal            = fvdw;
 358
 359             /* Calculate temporary vectorial force */
 360             tx               = fscal*dx00;
 361             ty               = fscal*dy00;
 362             tz               = fscal*dz00;
 363
 364             /* Update vectorial force */
 365             fix0            += tx;
 366             fiy0            += ty;
 367             fiz0            += tz;
 368             f[j_coord_offset+DIM*0+XX] -= tx;
 369             f[j_coord_offset+DIM*0+YY] -= ty;
 370             f[j_coord_offset+DIM*0+ZZ] -= tz;
 371
 372             }
 373
 374             /* Inner loop uses 27 flops */
 375         }
 376         /* End of innermost loop */
 377
 378         tx = ty = tz = 0;
 379         f[i_coord_offset+DIM*0+XX] += fix0;
 380         f[i_coord_offset+DIM*0+YY] += fiy0;
 381         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 382         tx                         += fix0;
 383         ty                         += fiy0;
 384         tz                         += fiz0;
 385         fshift[i_shift_offset+XX]  += tx;
 386         fshift[i_shift_offset+YY]  += ty;
 387         fshift[i_shift_offset+ZZ]  += tz;
 388
 389         /* Increment number of inner iterations */
 390         inneriter                  += j_index_end - j_index_start;
 391
 392         /* Outer loop uses 12 flops */
 393     }
 394
 395     /* Increment number of outer iterations */
 396     outeriter        += nri;
 397
 398     /* Update outer/inner flops */
 399
 400     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27);
 401 }