src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwBhamSh_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_ElecRFCut_VdwBhamSh_GeomP1P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwBhamSh_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     krf              = fr->ic->k_rf;
  98     krf2             = krf*2.0;
  99     crf              = fr->ic->c_rf;
 100     nvdwtype         = fr->ntype;
 101     vdwparam         = fr->nbfp;
 102     vdwtype          = mdatoms->typeA;
 103
 104     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 105     rcutoff          = fr->rcoulomb;
 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         iq0              = facel*charge[inr+0];
 142         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 143
 144         /* Reset potential sums */
 145         velecsum         = 0.0;
 146         vvdwsum          = 0.0;
 147
 148         /* Start inner kernel loop */
 149         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 150         {
 151             /* Get j neighbor index, and coordinate index */
 152             jnr              = jjnr[jidx];
 153             j_coord_offset   = DIM*jnr;
 154
 155             /* load j atom coordinates */
 156             jx0              = x[j_coord_offset+DIM*0+XX];
 157             jy0              = x[j_coord_offset+DIM*0+YY];
 158             jz0              = x[j_coord_offset+DIM*0+ZZ];
 159
 160             /* Calculate displacement vector */
 161             dx00             = ix0 - jx0;
 162             dy00             = iy0 - jy0;
 163             dz00             = iz0 - jz0;
 164
 165             /* Calculate squared distance and things based on it */
 166             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 167
 168             rinv00           = gmx_invsqrt(rsq00);
 169
 170             rinvsq00         = rinv00*rinv00;
 171
 172             /* Load parameters for j particles */
 173             jq0              = charge[jnr+0];
 174             vdwjidx0         = 3*vdwtype[jnr+0];
 175
 176             /**************************
 177              * CALCULATE INTERACTIONS *
 178              **************************/
 179
 180             if (rsq00<rcutoff2)
 181             {
 182
 183             r00              = rsq00*rinv00;
 184
 185             qq00             = iq0*jq0;
 186             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 187             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 188             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 189
 190             /* REACTION-FIELD ELECTROSTATICS */
 191             velec            = qq00*(rinv00+krf*rsq00-crf);
 192             felec            = qq00*(rinv00*rinvsq00-krf2);
 193
 194             /* BUCKINGHAM DISPERSION/REPULSION */
 195             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 196             vvdw6            = c6_00*rinvsix;
 197             br               = cexp2_00*r00;
 198             vvdwexp          = cexp1_00*exp(-br);
 199             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 200             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 201
 202             /* Update potential sums from outer loop */
 203             velecsum        += velec;
 204             vvdwsum         += vvdw;
 205
 206             fscal            = felec+fvdw;
 207
 208             /* Calculate temporary vectorial force */
 209             tx               = fscal*dx00;
 210             ty               = fscal*dy00;
 211             tz               = fscal*dz00;
 212
 213             /* Update vectorial force */
 214             fix0            += tx;
 215             fiy0            += ty;
 216             fiz0            += tz;
 217             f[j_coord_offset+DIM*0+XX] -= tx;
 218             f[j_coord_offset+DIM*0+YY] -= ty;
 219             f[j_coord_offset+DIM*0+ZZ] -= tz;
 220
 221             }
 222
 223             /* Inner loop uses 102 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*102);
 255 }
 256 /*
 257  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_F_c
 258  * Electrostatics interaction: ReactionField
 259  * VdW interaction:            Buckingham
 260  * Geometry:                   Particle-Particle
 261  * Calculate force/pot:        Force
 262  */
 263 void
 264 nb_kernel_ElecRFCut_VdwBhamSh_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
 291     x                = xx[0];
 292     f                = ff[0];
 293
 294     nri              = nlist->nri;
 295     iinr             = nlist->iinr;
 296     jindex           = nlist->jindex;
 297     jjnr             = nlist->jjnr;
 298     shiftidx         = nlist->shift;
 299     gid              = nlist->gid;
 300     shiftvec         = fr->shift_vec[0];
 301     fshift           = fr->fshift[0];
 302     facel            = fr->epsfac;
 303     charge           = mdatoms->chargeA;
 304     krf              = fr->ic->k_rf;
 305     krf2             = krf*2.0;
 306     crf              = fr->ic->c_rf;
 307     nvdwtype         = fr->ntype;
 308     vdwparam         = fr->nbfp;
 309     vdwtype          = mdatoms->typeA;
 310
 311     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 312     rcutoff          = fr->rcoulomb;
 313     rcutoff2         = rcutoff*rcutoff;
 314
 315     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 316     rvdw             = fr->rvdw;
 317
 318     outeriter        = 0;
 319     inneriter        = 0;
 320
 321     /* Start outer loop over neighborlists */
 322     for(iidx=0; iidx<nri; iidx++)
 323     {
 324         /* Load shift vector for this list */
 325         i_shift_offset   = DIM*shiftidx[iidx];
 326         shX              = shiftvec[i_shift_offset+XX];
 327         shY              = shiftvec[i_shift_offset+YY];
 328         shZ              = shiftvec[i_shift_offset+ZZ];
 329
 330         /* Load limits for loop over neighbors */
 331         j_index_start    = jindex[iidx];
 332         j_index_end      = jindex[iidx+1];
 333
 334         /* Get outer coordinate index */
 335         inr              = iinr[iidx];
 336         i_coord_offset   = DIM*inr;
 337
 338         /* Load i particle coords and add shift vector */
 339         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 340         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 341         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 342
 343         fix0             = 0.0;
 344         fiy0             = 0.0;
 345         fiz0             = 0.0;
 346
 347         /* Load parameters for i particles */
 348         iq0              = facel*charge[inr+0];
 349         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 350
 351         /* Start inner kernel loop */
 352         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 353         {
 354             /* Get j neighbor index, and coordinate index */
 355             jnr              = jjnr[jidx];
 356             j_coord_offset   = DIM*jnr;
 357
 358             /* load j atom coordinates */
 359             jx0              = x[j_coord_offset+DIM*0+XX];
 360             jy0              = x[j_coord_offset+DIM*0+YY];
 361             jz0              = x[j_coord_offset+DIM*0+ZZ];
 362
 363             /* Calculate displacement vector */
 364             dx00             = ix0 - jx0;
 365             dy00             = iy0 - jy0;
 366             dz00             = iz0 - jz0;
 367
 368             /* Calculate squared distance and things based on it */
 369             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 370
 371             rinv00           = gmx_invsqrt(rsq00);
 372
 373             rinvsq00         = rinv00*rinv00;
 374
 375             /* Load parameters for j particles */
 376             jq0              = charge[jnr+0];
 377             vdwjidx0         = 3*vdwtype[jnr+0];
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             if (rsq00<rcutoff2)
 384             {
 385
 386             r00              = rsq00*rinv00;
 387
 388             qq00             = iq0*jq0;
 389             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 390             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 391             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 392
 393             /* REACTION-FIELD ELECTROSTATICS */
 394             felec            = qq00*(rinv00*rinvsq00-krf2);
 395
 396             /* BUCKINGHAM DISPERSION/REPULSION */
 397             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 398             vvdw6            = c6_00*rinvsix;
 399             br               = cexp2_00*r00;
 400             vvdwexp          = cexp1_00*exp(-br);
 401             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 402
 403             fscal            = felec+fvdw;
 404
 405             /* Calculate temporary vectorial force */
 406             tx               = fscal*dx00;
 407             ty               = fscal*dy00;
 408             tz               = fscal*dz00;
 409
 410             /* Update vectorial force */
 411             fix0            += tx;
 412             fiy0            += ty;
 413             fiz0            += tz;
 414             f[j_coord_offset+DIM*0+XX] -= tx;
 415             f[j_coord_offset+DIM*0+YY] -= ty;
 416             f[j_coord_offset+DIM*0+ZZ] -= tz;
 417
 418             }
 419
 420             /* Inner loop uses 63 flops */
 421         }
 422         /* End of innermost loop */
 423
 424         tx = ty = tz = 0;
 425         f[i_coord_offset+DIM*0+XX] += fix0;
 426         f[i_coord_offset+DIM*0+YY] += fiy0;
 427         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 428         tx                         += fix0;
 429         ty                         += fiy0;
 430         tz                         += fiz0;
 431         fshift[i_shift_offset+XX]  += tx;
 432         fshift[i_shift_offset+YY]  += ty;
 433         fshift[i_shift_offset+ZZ]  += tz;
 434
 435         /* Increment number of inner iterations */
 436         inneriter                  += j_index_end - j_index_start;
 437
 438         /* Outer loop uses 13 flops */
 439     }
 440
 441     /* Increment number of outer iterations */
 442     outeriter        += nri;
 443
 444     /* Update outer/inner flops */
 445
 446     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);
 447 }