src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJEwSh_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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_VF_c
  51  * Electrostatics interaction: None
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwjidx0;
  75     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  77     int              nvdwtype;
  78     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  79     int              *vdwtype;
  80     real             *vdwparam;
  81     real             c6grid_00;
  82     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
  83     real             *vdwgridparam;
  84
  85     x                = xx[0];
  86     f                = ff[0];
  87
  88     nri              = nlist->nri;
  89     iinr             = nlist->iinr;
  90     jindex           = nlist->jindex;
  91     jjnr             = nlist->jjnr;
  92     shiftidx         = nlist->shift;
  93     gid              = nlist->gid;
  94     shiftvec         = fr->shift_vec[0];
  95     fshift           = fr->fshift[0];
  96     nvdwtype         = fr->ntype;
  97     vdwparam         = fr->nbfp;
  98     vdwtype          = mdatoms->typeA;
  99     vdwgridparam     = fr->ljpme_c6grid;
 100     ewclj            = fr->ewaldcoeff_lj;
 101     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 102     ewclj2           = ewclj*ewclj;
 103     ewclj6           = ewclj2*ewclj2*ewclj2;
 104
 105     rcutoff          = fr->rvdw;
 106     rcutoff2         = rcutoff*rcutoff;
 107
 108     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 109     rvdw             = fr->rvdw;
 110
 111     outeriter        = 0;
 112     inneriter        = 0;
 113
 114     /* Start outer loop over neighborlists */
 115     for(iidx=0; iidx<nri; iidx++)
 116     {
 117         /* Load shift vector for this list */
 118         i_shift_offset   = DIM*shiftidx[iidx];
 119         shX              = shiftvec[i_shift_offset+XX];
 120         shY              = shiftvec[i_shift_offset+YY];
 121         shZ              = shiftvec[i_shift_offset+ZZ];
 122
 123         /* Load limits for loop over neighbors */
 124         j_index_start    = jindex[iidx];
 125         j_index_end      = jindex[iidx+1];
 126
 127         /* Get outer coordinate index */
 128         inr              = iinr[iidx];
 129         i_coord_offset   = DIM*inr;
 130
 131         /* Load i particle coords and add shift vector */
 132         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 133         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 134         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 135
 136         fix0             = 0.0;
 137         fiy0             = 0.0;
 138         fiz0             = 0.0;
 139
 140         /* Load parameters for i particles */
 141         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143         /* Reset potential sums */
 144         vvdwsum          = 0.0;
 145
 146         /* Start inner kernel loop */
 147         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 148         {
 149             /* Get j neighbor index, and coordinate index */
 150             jnr              = jjnr[jidx];
 151             j_coord_offset   = DIM*jnr;
 152
 153             /* load j atom coordinates */
 154             jx0              = x[j_coord_offset+DIM*0+XX];
 155             jy0              = x[j_coord_offset+DIM*0+YY];
 156             jz0              = x[j_coord_offset+DIM*0+ZZ];
 157
 158             /* Calculate displacement vector */
 159             dx00             = ix0 - jx0;
 160             dy00             = iy0 - jy0;
 161             dz00             = iz0 - jz0;
 162
 163             /* Calculate squared distance and things based on it */
 164             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 165
 166             rinv00           = gmx_invsqrt(rsq00);
 167
 168             rinvsq00         = rinv00*rinv00;
 169
 170             /* Load parameters for j particles */
 171             vdwjidx0         = 2*vdwtype[jnr+0];
 172
 173             /**************************
 174              * CALCULATE INTERACTIONS *
 175              **************************/
 176
 177             if (rsq00<rcutoff2)
 178             {
 179
 180             r00              = rsq00*rinv00;
 181
 182             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 183             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 184             c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 185
 186             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 187             ewcljrsq         = ewclj2*rsq00;
 188             exponent         = exp(-ewcljrsq);
 189             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 190             vvdw6            = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
 191             vvdw12           = c12_00*rinvsix*rinvsix;
 192             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6 - c6grid_00*sh_lj_ewald)*(1.0/6.0);
 193             fvdw             = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 194
 195             /* Update potential sums from outer loop */
 196             vvdwsum         += vvdw;
 197
 198             fscal            = fvdw;
 199
 200             /* Calculate temporary vectorial force */
 201             tx               = fscal*dx00;
 202             ty               = fscal*dy00;
 203             tz               = fscal*dz00;
 204
 205             /* Update vectorial force */
 206             fix0            += tx;
 207             fiy0            += ty;
 208             fiz0            += tz;
 209             f[j_coord_offset+DIM*0+XX] -= tx;
 210             f[j_coord_offset+DIM*0+YY] -= ty;
 211             f[j_coord_offset+DIM*0+ZZ] -= tz;
 212
 213             }
 214
 215             /* Inner loop uses 55 flops */
 216         }
 217         /* End of innermost loop */
 218
 219         tx = ty = tz = 0;
 220         f[i_coord_offset+DIM*0+XX] += fix0;
 221         f[i_coord_offset+DIM*0+YY] += fiy0;
 222         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 223         tx                         += fix0;
 224         ty                         += fiy0;
 225         tz                         += fiz0;
 226         fshift[i_shift_offset+XX]  += tx;
 227         fshift[i_shift_offset+YY]  += ty;
 228         fshift[i_shift_offset+ZZ]  += tz;
 229
 230         ggid                        = gid[iidx];
 231         /* Update potential energies */
 232         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 233
 234         /* Increment number of inner iterations */
 235         inneriter                  += j_index_end - j_index_start;
 236
 237         /* Outer loop uses 13 flops */
 238     }
 239
 240     /* Increment number of outer iterations */
 241     outeriter        += nri;
 242
 243     /* Update outer/inner flops */
 244
 245     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*55);
 246 }
 247 /*
 248  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_c
 249  * Electrostatics interaction: None
 250  * VdW interaction:            LJEwald
 251  * Geometry:                   Particle-Particle
 252  * Calculate force/pot:        Force
 253  */
 254 void
 255 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_c
 256                     (t_nblist                    * gmx_restrict       nlist,
 257                      rvec                        * gmx_restrict          xx,
 258                      rvec                        * gmx_restrict          ff,
 259                      t_forcerec                  * gmx_restrict          fr,
 260                      t_mdatoms                   * gmx_restrict     mdatoms,
 261                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 262                      t_nrnb                      * gmx_restrict        nrnb)
 263 {
 264     int              i_shift_offset,i_coord_offset,j_coord_offset;
 265     int              j_index_start,j_index_end;
 266     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 267     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 268     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 269     real             *shiftvec,*fshift,*x,*f;
 270     int              vdwioffset0;
 271     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 272     int              vdwjidx0;
 273     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 274     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 275     int              nvdwtype;
 276     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 277     int              *vdwtype;
 278     real             *vdwparam;
 279     real             c6grid_00;
 280     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 281     real             *vdwgridparam;
 282
 283     x                = xx[0];
 284     f                = ff[0];
 285
 286     nri              = nlist->nri;
 287     iinr             = nlist->iinr;
 288     jindex           = nlist->jindex;
 289     jjnr             = nlist->jjnr;
 290     shiftidx         = nlist->shift;
 291     gid              = nlist->gid;
 292     shiftvec         = fr->shift_vec[0];
 293     fshift           = fr->fshift[0];
 294     nvdwtype         = fr->ntype;
 295     vdwparam         = fr->nbfp;
 296     vdwtype          = mdatoms->typeA;
 297     vdwgridparam     = fr->ljpme_c6grid;
 298     ewclj            = fr->ewaldcoeff_lj;
 299     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 300     ewclj2           = ewclj*ewclj;
 301     ewclj6           = ewclj2*ewclj2*ewclj2;
 302
 303     rcutoff          = fr->rvdw;
 304     rcutoff2         = rcutoff*rcutoff;
 305
 306     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 307     rvdw             = fr->rvdw;
 308
 309     outeriter        = 0;
 310     inneriter        = 0;
 311
 312     /* Start outer loop over neighborlists */
 313     for(iidx=0; iidx<nri; iidx++)
 314     {
 315         /* Load shift vector for this list */
 316         i_shift_offset   = DIM*shiftidx[iidx];
 317         shX              = shiftvec[i_shift_offset+XX];
 318         shY              = shiftvec[i_shift_offset+YY];
 319         shZ              = shiftvec[i_shift_offset+ZZ];
 320
 321         /* Load limits for loop over neighbors */
 322         j_index_start    = jindex[iidx];
 323         j_index_end      = jindex[iidx+1];
 324
 325         /* Get outer coordinate index */
 326         inr              = iinr[iidx];
 327         i_coord_offset   = DIM*inr;
 328
 329         /* Load i particle coords and add shift vector */
 330         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 331         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 332         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 333
 334         fix0             = 0.0;
 335         fiy0             = 0.0;
 336         fiz0             = 0.0;
 337
 338         /* Load parameters for i particles */
 339         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 340
 341         /* Start inner kernel loop */
 342         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 343         {
 344             /* Get j neighbor index, and coordinate index */
 345             jnr              = jjnr[jidx];
 346             j_coord_offset   = DIM*jnr;
 347
 348             /* load j atom coordinates */
 349             jx0              = x[j_coord_offset+DIM*0+XX];
 350             jy0              = x[j_coord_offset+DIM*0+YY];
 351             jz0              = x[j_coord_offset+DIM*0+ZZ];
 352
 353             /* Calculate displacement vector */
 354             dx00             = ix0 - jx0;
 355             dy00             = iy0 - jy0;
 356             dz00             = iz0 - jz0;
 357
 358             /* Calculate squared distance and things based on it */
 359             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 360
 361             rinv00           = gmx_invsqrt(rsq00);
 362
 363             rinvsq00         = rinv00*rinv00;
 364
 365             /* Load parameters for j particles */
 366             vdwjidx0         = 2*vdwtype[jnr+0];
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             if (rsq00<rcutoff2)
 373             {
 374
 375             r00              = rsq00*rinv00;
 376
 377             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 378             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 379             c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 380
 381             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 382             ewcljrsq         = ewclj2*rsq00;
 383             exponent         = exp(-ewcljrsq);
 384             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 385             fvdw             = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 386
 387             fscal            = 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 44 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 12 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_VDW_F,outeriter*12 + inneriter*44);
 431 }