src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomP1P1_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwBham_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     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83
  84     x                = xx[0];
  85     f                = ff[0];
  86
  87     nri              = nlist->nri;
  88     iinr             = nlist->iinr;
  89     jindex           = nlist->jindex;
  90     jjnr             = nlist->jjnr;
  91     shiftidx         = nlist->shift;
  92     gid              = nlist->gid;
  93     shiftvec         = fr->shift_vec[0];
  94     fshift           = fr->fshift[0];
  95     facel            = fr->epsfac;
  96     charge           = mdatoms->chargeA;
  97     nvdwtype         = fr->ntype;
  98     vdwparam         = fr->nbfp;
  99     vdwtype          = mdatoms->typeA;
 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         iq0              = facel*charge[inr+0];
 132         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 133
 134         /* Reset potential sums */
 135         velecsum         = 0.0;
 136         vvdwsum          = 0.0;
 137
 138         /* Start inner kernel loop */
 139         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 140         {
 141             /* Get j neighbor index, and coordinate index */
 142             jnr              = jjnr[jidx];
 143             j_coord_offset   = DIM*jnr;
 144
 145             /* load j atom coordinates */
 146             jx0              = x[j_coord_offset+DIM*0+XX];
 147             jy0              = x[j_coord_offset+DIM*0+YY];
 148             jz0              = x[j_coord_offset+DIM*0+ZZ];
 149
 150             /* Calculate displacement vector */
 151             dx00             = ix0 - jx0;
 152             dy00             = iy0 - jy0;
 153             dz00             = iz0 - jz0;
 154
 155             /* Calculate squared distance and things based on it */
 156             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 157
 158             rinv00           = gmx_invsqrt(rsq00);
 159
 160             rinvsq00         = rinv00*rinv00;
 161
 162             /* Load parameters for j particles */
 163             jq0              = charge[jnr+0];
 164             vdwjidx0         = 3*vdwtype[jnr+0];
 165
 166             /**************************
 167              * CALCULATE INTERACTIONS *
 168              **************************/
 169
 170             r00              = rsq00*rinv00;
 171
 172             qq00             = iq0*jq0;
 173             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 174             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 175             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 176
 177             /* COULOMB ELECTROSTATICS */
 178             velec            = qq00*rinv00;
 179             felec            = velec*rinvsq00;
 180
 181             /* BUCKINGHAM DISPERSION/REPULSION */
 182             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 183             vvdw6            = c6_00*rinvsix;
 184             br               = cexp2_00*r00;
 185             vvdwexp          = cexp1_00*exp(-br);
 186             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 187             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 188
 189             /* Update potential sums from outer loop */
 190             velecsum        += velec;
 191             vvdwsum         += vvdw;
 192
 193             fscal            = felec+fvdw;
 194
 195             /* Calculate temporary vectorial force */
 196             tx               = fscal*dx00;
 197             ty               = fscal*dy00;
 198             tz               = fscal*dz00;
 199
 200             /* Update vectorial force */
 201             fix0            += tx;
 202             fiy0            += ty;
 203             fiz0            += tz;
 204             f[j_coord_offset+DIM*0+XX] -= tx;
 205             f[j_coord_offset+DIM*0+YY] -= ty;
 206             f[j_coord_offset+DIM*0+ZZ] -= tz;
 207
 208             /* Inner loop uses 67 flops */
 209         }
 210         /* End of innermost loop */
 211
 212         tx = ty = tz = 0;
 213         f[i_coord_offset+DIM*0+XX] += fix0;
 214         f[i_coord_offset+DIM*0+YY] += fiy0;
 215         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 216         tx                         += fix0;
 217         ty                         += fiy0;
 218         tz                         += fiz0;
 219         fshift[i_shift_offset+XX]  += tx;
 220         fshift[i_shift_offset+YY]  += ty;
 221         fshift[i_shift_offset+ZZ]  += tz;
 222
 223         ggid                        = gid[iidx];
 224         /* Update potential energies */
 225         kernel_data->energygrp_elec[ggid] += velecsum;
 226         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 227
 228         /* Increment number of inner iterations */
 229         inneriter                  += j_index_end - j_index_start;
 230
 231         /* Outer loop uses 15 flops */
 232     }
 233
 234     /* Increment number of outer iterations */
 235     outeriter        += nri;
 236
 237     /* Update outer/inner flops */
 238
 239     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*67);
 240 }
 241 /*
 242  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
 243  * Electrostatics interaction: Coulomb
 244  * VdW interaction:            Buckingham
 245  * Geometry:                   Particle-Particle
 246  * Calculate force/pot:        Force
 247  */
 248 void
 249 nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
 250                     (t_nblist                    * gmx_restrict       nlist,
 251                      rvec                        * gmx_restrict          xx,
 252                      rvec                        * gmx_restrict          ff,
 253                      t_forcerec                  * gmx_restrict          fr,
 254                      t_mdatoms                   * gmx_restrict     mdatoms,
 255                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 256                      t_nrnb                      * gmx_restrict        nrnb)
 257 {
 258     int              i_shift_offset,i_coord_offset,j_coord_offset;
 259     int              j_index_start,j_index_end;
 260     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 261     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 262     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 263     real             *shiftvec,*fshift,*x,*f;
 264     int              vdwioffset0;
 265     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 266     int              vdwjidx0;
 267     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 268     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 269     real             velec,felec,velecsum,facel,crf,krf,krf2;
 270     real             *charge;
 271     int              nvdwtype;
 272     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 273     int              *vdwtype;
 274     real             *vdwparam;
 275
 276     x                = xx[0];
 277     f                = ff[0];
 278
 279     nri              = nlist->nri;
 280     iinr             = nlist->iinr;
 281     jindex           = nlist->jindex;
 282     jjnr             = nlist->jjnr;
 283     shiftidx         = nlist->shift;
 284     gid              = nlist->gid;
 285     shiftvec         = fr->shift_vec[0];
 286     fshift           = fr->fshift[0];
 287     facel            = fr->epsfac;
 288     charge           = mdatoms->chargeA;
 289     nvdwtype         = fr->ntype;
 290     vdwparam         = fr->nbfp;
 291     vdwtype          = mdatoms->typeA;
 292
 293     outeriter        = 0;
 294     inneriter        = 0;
 295
 296     /* Start outer loop over neighborlists */
 297     for(iidx=0; iidx<nri; iidx++)
 298     {
 299         /* Load shift vector for this list */
 300         i_shift_offset   = DIM*shiftidx[iidx];
 301         shX              = shiftvec[i_shift_offset+XX];
 302         shY              = shiftvec[i_shift_offset+YY];
 303         shZ              = shiftvec[i_shift_offset+ZZ];
 304
 305         /* Load limits for loop over neighbors */
 306         j_index_start    = jindex[iidx];
 307         j_index_end      = jindex[iidx+1];
 308
 309         /* Get outer coordinate index */
 310         inr              = iinr[iidx];
 311         i_coord_offset   = DIM*inr;
 312
 313         /* Load i particle coords and add shift vector */
 314         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 315         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 316         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 317
 318         fix0             = 0.0;
 319         fiy0             = 0.0;
 320         fiz0             = 0.0;
 321
 322         /* Load parameters for i particles */
 323         iq0              = facel*charge[inr+0];
 324         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 325
 326         /* Start inner kernel loop */
 327         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 328         {
 329             /* Get j neighbor index, and coordinate index */
 330             jnr              = jjnr[jidx];
 331             j_coord_offset   = DIM*jnr;
 332
 333             /* load j atom coordinates */
 334             jx0              = x[j_coord_offset+DIM*0+XX];
 335             jy0              = x[j_coord_offset+DIM*0+YY];
 336             jz0              = x[j_coord_offset+DIM*0+ZZ];
 337
 338             /* Calculate displacement vector */
 339             dx00             = ix0 - jx0;
 340             dy00             = iy0 - jy0;
 341             dz00             = iz0 - jz0;
 342
 343             /* Calculate squared distance and things based on it */
 344             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 345
 346             rinv00           = gmx_invsqrt(rsq00);
 347
 348             rinvsq00         = rinv00*rinv00;
 349
 350             /* Load parameters for j particles */
 351             jq0              = charge[jnr+0];
 352             vdwjidx0         = 3*vdwtype[jnr+0];
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             r00              = rsq00*rinv00;
 359
 360             qq00             = iq0*jq0;
 361             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 362             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 363             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 364
 365             /* COULOMB ELECTROSTATICS */
 366             velec            = qq00*rinv00;
 367             felec            = velec*rinvsq00;
 368
 369             /* BUCKINGHAM DISPERSION/REPULSION */
 370             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 371             vvdw6            = c6_00*rinvsix;
 372             br               = cexp2_00*r00;
 373             vvdwexp          = cexp1_00*exp(-br);
 374             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 375
 376             fscal            = felec+fvdw;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = fscal*dx00;
 380             ty               = fscal*dy00;
 381             tz               = fscal*dz00;
 382
 383             /* Update vectorial force */
 384             fix0            += tx;
 385             fiy0            += ty;
 386             fiz0            += tz;
 387             f[j_coord_offset+DIM*0+XX] -= tx;
 388             f[j_coord_offset+DIM*0+YY] -= ty;
 389             f[j_coord_offset+DIM*0+ZZ] -= tz;
 390
 391             /* Inner loop uses 63 flops */
 392         }
 393         /* End of innermost loop */
 394
 395         tx = ty = tz = 0;
 396         f[i_coord_offset+DIM*0+XX] += fix0;
 397         f[i_coord_offset+DIM*0+YY] += fiy0;
 398         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 399         tx                         += fix0;
 400         ty                         += fiy0;
 401         tz                         += fiz0;
 402         fshift[i_shift_offset+XX]  += tx;
 403         fshift[i_shift_offset+YY]  += ty;
 404         fshift[i_shift_offset+ZZ]  += tz;
 405
 406         /* Increment number of inner iterations */
 407         inneriter                  += j_index_end - j_index_start;
 408
 409         /* Outer loop uses 13 flops */
 410     }
 411
 412     /* Increment number of outer iterations */
 413     outeriter        += nri;
 414
 415     /* Update outer/inner flops */
 416
 417     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);
 418 }