src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwBham_GeomP1P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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 #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 "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomP1P1_VF_c
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_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     int              ewitab;
  84     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  85     real             *ewtab;
  86
  87     x                = xx[0];
  88     f                = ff[0];
  89
  90     nri              = nlist->nri;
  91     iinr             = nlist->iinr;
  92     jindex           = nlist->jindex;
  93     jjnr             = nlist->jjnr;
  94     shiftidx         = nlist->shift;
  95     gid              = nlist->gid;
  96     shiftvec         = fr->shift_vec[0];
  97     fshift           = fr->fshift[0];
  98     facel            = fr->epsfac;
  99     charge           = mdatoms->chargeA;
 100     nvdwtype         = fr->ntype;
 101     vdwparam         = fr->nbfp;
 102     vdwtype          = mdatoms->typeA;
 103
 104     sh_ewald         = fr->ic->sh_ewald;
 105     ewtab            = fr->ic->tabq_coul_FDV0;
 106     ewtabscale       = fr->ic->tabq_scale;
 107     ewtabhalfspace   = 0.5/ewtabscale;
 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         iq0              = facel*charge[inr+0];
 140         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 141
 142         /* Reset potential sums */
 143         velecsum         = 0.0;
 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             jq0              = charge[jnr+0];
 172             vdwjidx0         = 3*vdwtype[jnr+0];
 173
 174             /**************************
 175              * CALCULATE INTERACTIONS *
 176              **************************/
 177
 178             r00              = rsq00*rinv00;
 179
 180             qq00             = iq0*jq0;
 181             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 182             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 183             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 184
 185             /* EWALD ELECTROSTATICS */
 186
 187             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 188             ewrt             = r00*ewtabscale;
 189             ewitab           = ewrt;
 190             eweps            = ewrt-ewitab;
 191             ewitab           = 4*ewitab;
 192             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 193             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 194             felec            = qq00*rinv00*(rinvsq00-felec);
 195
 196             /* BUCKINGHAM DISPERSION/REPULSION */
 197             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 198             vvdw6            = c6_00*rinvsix;
 199             br               = cexp2_00*r00;
 200             vvdwexp          = cexp1_00*exp(-br);
 201             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 202             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 203
 204             /* Update potential sums from outer loop */
 205             velecsum        += velec;
 206             vvdwsum         += vvdw;
 207
 208             fscal            = felec+fvdw;
 209
 210             /* Calculate temporary vectorial force */
 211             tx               = fscal*dx00;
 212             ty               = fscal*dy00;
 213             tz               = fscal*dz00;
 214
 215             /* Update vectorial force */
 216             fix0            += tx;
 217             fiy0            += ty;
 218             fiz0            += tz;
 219             f[j_coord_offset+DIM*0+XX] -= tx;
 220             f[j_coord_offset+DIM*0+YY] -= ty;
 221             f[j_coord_offset+DIM*0+ZZ] -= tz;
 222
 223             /* Inner loop uses 79 flops */
 224         }
 225         /* End of innermost loop */
 226
 227         tx = ty = tz = 0;
 228         f[i_coord_offset+DIM*0+XX] += fix0;
 229         f[i_coord_offset+DIM*0+YY] += fiy0;
 230         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 231         tx                         += fix0;
 232         ty                         += fiy0;
 233         tz                         += fiz0;
 234         fshift[i_shift_offset+XX]  += tx;
 235         fshift[i_shift_offset+YY]  += ty;
 236         fshift[i_shift_offset+ZZ]  += tz;
 237
 238         ggid                        = gid[iidx];
 239         /* Update potential energies */
 240         kernel_data->energygrp_elec[ggid] += velecsum;
 241         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 242
 243         /* Increment number of inner iterations */
 244         inneriter                  += j_index_end - j_index_start;
 245
 246         /* Outer loop uses 15 flops */
 247     }
 248
 249     /* Increment number of outer iterations */
 250     outeriter        += nri;
 251
 252     /* Update outer/inner flops */
 253
 254     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*79);
 255 }
 256 /*
 257  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwBham_GeomP1P1_F_c
 258  * Electrostatics interaction: Ewald
 259  * VdW interaction:            Buckingham
 260  * Geometry:                   Particle-Particle
 261  * Calculate force/pot:        Force
 262  */
 263 void
 264 nb_kernel_ElecEw_VdwBham_GeomP1P1_F_c
 265                     (t_nblist                    * gmx_restrict       nlist,
 266                      rvec                        * gmx_restrict          xx,
 267                      rvec                        * gmx_restrict          ff,
 268                      t_forcerec                  * gmx_restrict          fr,
 269                      t_mdatoms                   * gmx_restrict     mdatoms,
 270                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 271                      t_nrnb                      * gmx_restrict        nrnb)
 272 {
 273     int              i_shift_offset,i_coord_offset,j_coord_offset;
 274     int              j_index_start,j_index_end;
 275     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 276     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 277     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 278     real             *shiftvec,*fshift,*x,*f;
 279     int              vdwioffset0;
 280     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 281     int              vdwjidx0;
 282     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 283     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 284     real             velec,felec,velecsum,facel,crf,krf,krf2;
 285     real             *charge;
 286     int              nvdwtype;
 287     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 288     int              *vdwtype;
 289     real             *vdwparam;
 290     int              ewitab;
 291     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 292     real             *ewtab;
 293
 294     x                = xx[0];
 295     f                = ff[0];
 296
 297     nri              = nlist->nri;
 298     iinr             = nlist->iinr;
 299     jindex           = nlist->jindex;
 300     jjnr             = nlist->jjnr;
 301     shiftidx         = nlist->shift;
 302     gid              = nlist->gid;
 303     shiftvec         = fr->shift_vec[0];
 304     fshift           = fr->fshift[0];
 305     facel            = fr->epsfac;
 306     charge           = mdatoms->chargeA;
 307     nvdwtype         = fr->ntype;
 308     vdwparam         = fr->nbfp;
 309     vdwtype          = mdatoms->typeA;
 310
 311     sh_ewald         = fr->ic->sh_ewald;
 312     ewtab            = fr->ic->tabq_coul_F;
 313     ewtabscale       = fr->ic->tabq_scale;
 314     ewtabhalfspace   = 0.5/ewtabscale;
 315
 316     outeriter        = 0;
 317     inneriter        = 0;
 318
 319     /* Start outer loop over neighborlists */
 320     for(iidx=0; iidx<nri; iidx++)
 321     {
 322         /* Load shift vector for this list */
 323         i_shift_offset   = DIM*shiftidx[iidx];
 324         shX              = shiftvec[i_shift_offset+XX];
 325         shY              = shiftvec[i_shift_offset+YY];
 326         shZ              = shiftvec[i_shift_offset+ZZ];
 327
 328         /* Load limits for loop over neighbors */
 329         j_index_start    = jindex[iidx];
 330         j_index_end      = jindex[iidx+1];
 331
 332         /* Get outer coordinate index */
 333         inr              = iinr[iidx];
 334         i_coord_offset   = DIM*inr;
 335
 336         /* Load i particle coords and add shift vector */
 337         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 338         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 339         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 340
 341         fix0             = 0.0;
 342         fiy0             = 0.0;
 343         fiz0             = 0.0;
 344
 345         /* Load parameters for i particles */
 346         iq0              = facel*charge[inr+0];
 347         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 348
 349         /* Start inner kernel loop */
 350         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 351         {
 352             /* Get j neighbor index, and coordinate index */
 353             jnr              = jjnr[jidx];
 354             j_coord_offset   = DIM*jnr;
 355
 356             /* load j atom coordinates */
 357             jx0              = x[j_coord_offset+DIM*0+XX];
 358             jy0              = x[j_coord_offset+DIM*0+YY];
 359             jz0              = x[j_coord_offset+DIM*0+ZZ];
 360
 361             /* Calculate displacement vector */
 362             dx00             = ix0 - jx0;
 363             dy00             = iy0 - jy0;
 364             dz00             = iz0 - jz0;
 365
 366             /* Calculate squared distance and things based on it */
 367             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 368
 369             rinv00           = gmx_invsqrt(rsq00);
 370
 371             rinvsq00         = rinv00*rinv00;
 372
 373             /* Load parameters for j particles */
 374             jq0              = charge[jnr+0];
 375             vdwjidx0         = 3*vdwtype[jnr+0];
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             r00              = rsq00*rinv00;
 382
 383             qq00             = iq0*jq0;
 384             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 385             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 386             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 387
 388             /* EWALD ELECTROSTATICS */
 389
 390             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 391             ewrt             = r00*ewtabscale;
 392             ewitab           = ewrt;
 393             eweps            = ewrt-ewitab;
 394             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 395             felec            = qq00*rinv00*(rinvsq00-felec);
 396
 397             /* BUCKINGHAM DISPERSION/REPULSION */
 398             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 399             vvdw6            = c6_00*rinvsix;
 400             br               = cexp2_00*r00;
 401             vvdwexp          = cexp1_00*exp(-br);
 402             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 403
 404             fscal            = felec+fvdw;
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = fscal*dx00;
 408             ty               = fscal*dy00;
 409             tz               = fscal*dz00;
 410
 411             /* Update vectorial force */
 412             fix0            += tx;
 413             fiy0            += ty;
 414             fiz0            += tz;
 415             f[j_coord_offset+DIM*0+XX] -= tx;
 416             f[j_coord_offset+DIM*0+YY] -= ty;
 417             f[j_coord_offset+DIM*0+ZZ] -= tz;
 418
 419             /* Inner loop uses 69 flops */
 420         }
 421         /* End of innermost loop */
 422
 423         tx = ty = tz = 0;
 424         f[i_coord_offset+DIM*0+XX] += fix0;
 425         f[i_coord_offset+DIM*0+YY] += fiy0;
 426         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 427         tx                         += fix0;
 428         ty                         += fiy0;
 429         tz                         += fiz0;
 430         fshift[i_shift_offset+XX]  += tx;
 431         fshift[i_shift_offset+YY]  += ty;
 432         fshift[i_shift_offset+ZZ]  += tz;
 433
 434         /* Increment number of inner iterations */
 435         inneriter                  += j_index_end - j_index_start;
 436
 437         /* Outer loop uses 13 flops */
 438     }
 439
 440     /* Increment number of outer iterations */
 441     outeriter        += nri;
 442
 443     /* Update outer/inner flops */
 444
 445     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*69);
 446 }