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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  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_VdwLJEwSh_GeomP1P1_VF_c
  49  * Electrostatics interaction: None
  50  * VdW interaction:            LJEwald
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecNone_VdwLJEwSh_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     real             c6grid_00;
  80     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
  81     real             *vdwgridparam;
  82
  83     x                = xx[0];
  84     f                = ff[0];
  85
  86     nri              = nlist->nri;
  87     iinr             = nlist->iinr;
  88     jindex           = nlist->jindex;
  89     jjnr             = nlist->jjnr;
  90     shiftidx         = nlist->shift;
  91     gid              = nlist->gid;
  92     shiftvec         = fr->shift_vec[0];
  93     fshift           = fr->fshift[0];
  94     nvdwtype         = fr->ntype;
  95     vdwparam         = fr->nbfp;
  96     vdwtype          = mdatoms->typeA;
  97     vdwgridparam     = fr->ljpme_c6grid;
  98     ewclj            = fr->ewaldcoeff_lj;
  99     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 100     ewclj2           = ewclj*ewclj;
 101     ewclj6           = ewclj2*ewclj2*ewclj2;
 102
 103     rcutoff          = fr->rvdw;
 104     rcutoff2         = rcutoff*rcutoff;
 105
 106     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 107     rvdw             = fr->rvdw;
 108
 109     outeriter        = 0;
 110     inneriter        = 0;
 111
 112     /* Start outer loop over neighborlists */
 113     for(iidx=0; iidx<nri; iidx++)
 114     {
 115         /* Load shift vector for this list */
 116         i_shift_offset   = DIM*shiftidx[iidx];
 117         shX              = shiftvec[i_shift_offset+XX];
 118         shY              = shiftvec[i_shift_offset+YY];
 119         shZ              = shiftvec[i_shift_offset+ZZ];
 120
 121         /* Load limits for loop over neighbors */
 122         j_index_start    = jindex[iidx];
 123         j_index_end      = jindex[iidx+1];
 124
 125         /* Get outer coordinate index */
 126         inr              = iinr[iidx];
 127         i_coord_offset   = DIM*inr;
 128
 129         /* Load i particle coords and add shift vector */
 130         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 131         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 132         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 133
 134         fix0             = 0.0;
 135         fiy0             = 0.0;
 136         fiz0             = 0.0;
 137
 138         /* Load parameters for i particles */
 139         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 140
 141         /* Reset potential sums */
 142         vvdwsum          = 0.0;
 143
 144         /* Start inner kernel loop */
 145         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 146         {
 147             /* Get j neighbor index, and coordinate index */
 148             jnr              = jjnr[jidx];
 149             j_coord_offset   = DIM*jnr;
 150
 151             /* load j atom coordinates */
 152             jx0              = x[j_coord_offset+DIM*0+XX];
 153             jy0              = x[j_coord_offset+DIM*0+YY];
 154             jz0              = x[j_coord_offset+DIM*0+ZZ];
 155
 156             /* Calculate displacement vector */
 157             dx00             = ix0 - jx0;
 158             dy00             = iy0 - jy0;
 159             dz00             = iz0 - jz0;
 160
 161             /* Calculate squared distance and things based on it */
 162             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 163
 164             rinv00           = gmx_invsqrt(rsq00);
 165
 166             rinvsq00         = rinv00*rinv00;
 167
 168             /* Load parameters for j particles */
 169             vdwjidx0         = 2*vdwtype[jnr+0];
 170
 171             /**************************
 172              * CALCULATE INTERACTIONS *
 173              **************************/
 174
 175             if (rsq00<rcutoff2)
 176             {
 177
 178             r00              = rsq00*rinv00;
 179
 180             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 181             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 182             c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 183
 184             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 185             ewcljrsq         = ewclj2*rsq00;
 186             exponent         = exp(-ewcljrsq);
 187             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 188             vvdw6            = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
 189             vvdw12           = c12_00*rinvsix*rinvsix;
 190             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);
 191             fvdw             = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 192
 193             /* Update potential sums from outer loop */
 194             vvdwsum         += vvdw;
 195
 196             fscal            = fvdw;
 197
 198             /* Calculate temporary vectorial force */
 199             tx               = fscal*dx00;
 200             ty               = fscal*dy00;
 201             tz               = fscal*dz00;
 202
 203             /* Update vectorial force */
 204             fix0            += tx;
 205             fiy0            += ty;
 206             fiz0            += tz;
 207             f[j_coord_offset+DIM*0+XX] -= tx;
 208             f[j_coord_offset+DIM*0+YY] -= ty;
 209             f[j_coord_offset+DIM*0+ZZ] -= tz;
 210
 211             }
 212
 213             /* Inner loop uses 55 flops */
 214         }
 215         /* End of innermost loop */
 216
 217         tx = ty = tz = 0;
 218         f[i_coord_offset+DIM*0+XX] += fix0;
 219         f[i_coord_offset+DIM*0+YY] += fiy0;
 220         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 221         tx                         += fix0;
 222         ty                         += fiy0;
 223         tz                         += fiz0;
 224         fshift[i_shift_offset+XX]  += tx;
 225         fshift[i_shift_offset+YY]  += ty;
 226         fshift[i_shift_offset+ZZ]  += tz;
 227
 228         ggid                        = gid[iidx];
 229         /* Update potential energies */
 230         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 231
 232         /* Increment number of inner iterations */
 233         inneriter                  += j_index_end - j_index_start;
 234
 235         /* Outer loop uses 13 flops */
 236     }
 237
 238     /* Increment number of outer iterations */
 239     outeriter        += nri;
 240
 241     /* Update outer/inner flops */
 242
 243     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*55);
 244 }
 245 /*
 246  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_c
 247  * Electrostatics interaction: None
 248  * VdW interaction:            LJEwald
 249  * Geometry:                   Particle-Particle
 250  * Calculate force/pot:        Force
 251  */
 252 void
 253 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_c
 254                     (t_nblist                    * gmx_restrict       nlist,
 255                      rvec                        * gmx_restrict          xx,
 256                      rvec                        * gmx_restrict          ff,
 257                      t_forcerec                  * gmx_restrict          fr,
 258                      t_mdatoms                   * gmx_restrict     mdatoms,
 259                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 260                      t_nrnb                      * gmx_restrict        nrnb)
 261 {
 262     int              i_shift_offset,i_coord_offset,j_coord_offset;
 263     int              j_index_start,j_index_end;
 264     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 265     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 266     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 267     real             *shiftvec,*fshift,*x,*f;
 268     int              vdwioffset0;
 269     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 270     int              vdwjidx0;
 271     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 272     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 273     int              nvdwtype;
 274     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 275     int              *vdwtype;
 276     real             *vdwparam;
 277     real             c6grid_00;
 278     real             ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
 279     real             *vdwgridparam;
 280
 281     x                = xx[0];
 282     f                = ff[0];
 283
 284     nri              = nlist->nri;
 285     iinr             = nlist->iinr;
 286     jindex           = nlist->jindex;
 287     jjnr             = nlist->jjnr;
 288     shiftidx         = nlist->shift;
 289     gid              = nlist->gid;
 290     shiftvec         = fr->shift_vec[0];
 291     fshift           = fr->fshift[0];
 292     nvdwtype         = fr->ntype;
 293     vdwparam         = fr->nbfp;
 294     vdwtype          = mdatoms->typeA;
 295     vdwgridparam     = fr->ljpme_c6grid;
 296     ewclj            = fr->ewaldcoeff_lj;
 297     sh_lj_ewald      = fr->ic->sh_lj_ewald;
 298     ewclj2           = ewclj*ewclj;
 299     ewclj6           = ewclj2*ewclj2*ewclj2;
 300
 301     rcutoff          = fr->rvdw;
 302     rcutoff2         = rcutoff*rcutoff;
 303
 304     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 305     rvdw             = fr->rvdw;
 306
 307     outeriter        = 0;
 308     inneriter        = 0;
 309
 310     /* Start outer loop over neighborlists */
 311     for(iidx=0; iidx<nri; iidx++)
 312     {
 313         /* Load shift vector for this list */
 314         i_shift_offset   = DIM*shiftidx[iidx];
 315         shX              = shiftvec[i_shift_offset+XX];
 316         shY              = shiftvec[i_shift_offset+YY];
 317         shZ              = shiftvec[i_shift_offset+ZZ];
 318
 319         /* Load limits for loop over neighbors */
 320         j_index_start    = jindex[iidx];
 321         j_index_end      = jindex[iidx+1];
 322
 323         /* Get outer coordinate index */
 324         inr              = iinr[iidx];
 325         i_coord_offset   = DIM*inr;
 326
 327         /* Load i particle coords and add shift vector */
 328         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 329         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 330         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 331
 332         fix0             = 0.0;
 333         fiy0             = 0.0;
 334         fiz0             = 0.0;
 335
 336         /* Load parameters for i particles */
 337         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 338
 339         /* Start inner kernel loop */
 340         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 341         {
 342             /* Get j neighbor index, and coordinate index */
 343             jnr              = jjnr[jidx];
 344             j_coord_offset   = DIM*jnr;
 345
 346             /* load j atom coordinates */
 347             jx0              = x[j_coord_offset+DIM*0+XX];
 348             jy0              = x[j_coord_offset+DIM*0+YY];
 349             jz0              = x[j_coord_offset+DIM*0+ZZ];
 350
 351             /* Calculate displacement vector */
 352             dx00             = ix0 - jx0;
 353             dy00             = iy0 - jy0;
 354             dz00             = iz0 - jz0;
 355
 356             /* Calculate squared distance and things based on it */
 357             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 358
 359             rinv00           = gmx_invsqrt(rsq00);
 360
 361             rinvsq00         = rinv00*rinv00;
 362
 363             /* Load parameters for j particles */
 364             vdwjidx0         = 2*vdwtype[jnr+0];
 365
 366             /**************************
 367              * CALCULATE INTERACTIONS *
 368              **************************/
 369
 370             if (rsq00<rcutoff2)
 371             {
 372
 373             r00              = rsq00*rinv00;
 374
 375             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 376             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 377             c6grid_00        = vdwgridparam[vdwioffset0+vdwjidx0];
 378
 379             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 380             ewcljrsq         = ewclj2*rsq00;
 381             exponent         = exp(-ewcljrsq);
 382             poly             = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
 383             fvdw             = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
 384
 385             fscal            = fvdw;
 386
 387             /* Calculate temporary vectorial force */
 388             tx               = fscal*dx00;
 389             ty               = fscal*dy00;
 390             tz               = fscal*dz00;
 391
 392             /* Update vectorial force */
 393             fix0            += tx;
 394             fiy0            += ty;
 395             fiz0            += tz;
 396             f[j_coord_offset+DIM*0+XX] -= tx;
 397             f[j_coord_offset+DIM*0+YY] -= ty;
 398             f[j_coord_offset+DIM*0+ZZ] -= tz;
 399
 400             }
 401
 402             /* Inner loop uses 44 flops */
 403         }
 404         /* End of innermost loop */
 405
 406         tx = ty = tz = 0;
 407         f[i_coord_offset+DIM*0+XX] += fix0;
 408         f[i_coord_offset+DIM*0+YY] += fiy0;
 409         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 410         tx                         += fix0;
 411         ty                         += fiy0;
 412         tz                         += fiz0;
 413         fshift[i_shift_offset+XX]  += tx;
 414         fshift[i_shift_offset+YY]  += ty;
 415         fshift[i_shift_offset+ZZ]  += tz;
 416
 417         /* Increment number of inner iterations */
 418         inneriter                  += j_index_end - j_index_start;
 419
 420         /* Outer loop uses 12 flops */
 421     }
 422
 423     /* Increment number of outer iterations */
 424     outeriter        += nri;
 425
 426     /* Update outer/inner flops */
 427
 428     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*44);
 429 }